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 1npb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLQSLNHLTL AVSDLQKSVT FWHELLGLTL HARWNTGAYL TCGDLWVCLS DATA SEQUENCE YDEARQYVPP QESDYTHYAF TVAEEDFEPL SQRLEQAGVT IWKQNKSEGA DATA SEQUENCE SFYFLDPDGH KLELHVGSLA ARLAACREKP YAGMVFTSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 2.760 123.976 121.223 -0.011 0.000 2.433 2 L HA 0.098 4.438 4.340 -0.000 0.000 0.275 2 L C 1.270 178.134 176.870 -0.010 0.000 1.128 2 L CA -0.185 54.645 54.840 -0.016 0.000 0.875 2 L CB 0.369 42.413 42.059 -0.024 0.000 1.171 2 L HN 0.675 nan 8.230 nan 0.000 0.463 3 Q N 1.978 121.774 119.800 -0.007 0.000 2.137 3 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 3 Q C 0.498 176.499 176.000 0.001 0.000 0.960 3 Q CA 0.682 56.486 55.803 0.000 0.000 0.847 3 Q CB 0.397 29.139 28.738 0.006 0.000 0.915 3 Q HN 0.881 nan 8.270 nan 0.000 0.448 4 S N -1.370 114.327 115.700 -0.005 0.000 2.656 4 S HA 0.291 4.761 4.470 -0.000 0.000 0.265 4 S C -1.162 173.425 174.600 -0.022 0.000 1.110 4 S CA -1.037 57.160 58.200 -0.005 0.000 0.821 4 S CB 0.633 63.840 63.200 0.012 0.000 1.099 4 S HN 0.061 nan 8.310 nan 0.000 0.471 5 L N 2.908 124.115 121.223 -0.027 0.000 2.477 5 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 5 L C 1.506 178.352 176.870 -0.040 0.000 1.157 5 L CA 0.301 55.106 54.840 -0.059 0.000 0.889 5 L CB -0.132 41.892 42.059 -0.058 0.000 1.158 5 L HN 0.866 nan 8.230 nan 0.000 0.473 6 N N 3.285 121.929 118.700 -0.093 0.000 2.173 6 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 6 N C -0.336 175.173 175.510 -0.002 0.000 1.025 6 N CA 1.017 54.052 53.050 -0.024 0.000 0.852 6 N CB 0.270 38.717 38.487 -0.066 0.000 0.998 6 N HN 0.828 nan 8.380 nan 0.000 0.427 7 H N -1.896 117.014 119.070 -0.267 0.000 3.043 7 H HA 0.226 4.782 4.556 -0.000 0.000 0.317 7 H C -1.872 173.234 175.328 -0.371 0.000 1.321 7 H CA -0.841 54.952 56.048 -0.426 0.000 1.243 7 H CB 0.441 29.502 29.762 -1.168 0.000 1.924 7 H HN -0.033 nan 8.280 nan 0.000 0.527 8 L N 1.830 122.935 121.223 -0.197 0.000 2.287 8 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 8 L C -0.670 176.063 176.870 -0.228 0.000 1.022 8 L CA 0.205 54.895 54.840 -0.250 0.000 0.814 8 L CB 1.678 43.590 42.059 -0.245 0.000 1.217 8 L HN 0.758 nan 8.230 nan 0.000 0.420 9 T N 6.596 121.019 114.554 -0.219 0.000 2.779 9 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 9 T C -0.421 174.123 174.700 -0.260 0.000 0.987 9 T CA -0.255 61.743 62.100 -0.171 0.000 0.966 9 T CB 0.750 69.582 68.868 -0.060 0.000 0.933 9 T HN 0.459 nan 8.240 nan 0.000 0.442 10 L N 2.689 123.718 121.223 -0.323 0.000 2.313 10 L HA 0.684 5.023 4.340 -0.000 0.000 0.283 10 L C 0.522 177.276 176.870 -0.194 0.000 1.013 10 L CA -1.238 53.353 54.840 -0.415 0.000 0.816 10 L CB 1.452 43.065 42.059 -0.744 0.000 1.236 10 L HN 0.651 nan 8.230 nan 0.000 0.419 11 A N 3.632 126.438 122.820 -0.023 0.000 2.450 11 A HA 0.549 4.869 4.320 -0.000 0.000 0.255 11 A C -0.096 177.549 177.584 0.102 0.000 1.096 11 A CA -0.279 51.770 52.037 0.020 0.000 0.778 11 A CB 0.386 19.397 19.000 0.017 0.000 1.031 11 A HN 0.595 nan 8.150 nan 0.000 0.494 12 V N 0.587 120.507 119.914 0.011 0.000 3.074 12 V HA 0.797 4.917 4.120 -0.000 0.000 0.314 12 V C 0.604 176.713 176.094 0.024 0.000 1.117 12 V CA 0.166 62.500 62.300 0.055 0.000 1.014 12 V CB 1.626 33.491 31.823 0.070 0.000 1.057 12 V HN 1.239 nan 8.190 nan 0.000 0.438 13 S N -0.489 115.259 115.700 0.080 0.000 2.497 13 S HA 0.218 4.688 4.470 -0.000 0.000 0.221 13 S C 0.406 175.158 174.600 0.253 0.000 1.037 13 S CA 0.702 58.975 58.200 0.120 0.000 0.920 13 S CB 0.053 63.301 63.200 0.080 0.000 0.800 13 S HN 0.949 nan 8.310 nan 0.000 0.505 14 D N 0.731 121.236 120.400 0.175 0.000 2.358 14 D HA 0.264 4.904 4.640 -0.000 0.000 0.253 14 D C 0.456 176.813 176.300 0.095 0.000 1.288 14 D CA -0.445 53.630 54.000 0.125 0.000 0.950 14 D CB 1.535 42.393 40.800 0.096 0.000 1.197 14 D HN 0.127 nan 8.370 nan 0.000 0.550 15 L N 4.065 125.322 121.223 0.055 0.000 2.042 15 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 15 L C 2.181 179.063 176.870 0.020 0.000 1.076 15 L CA 2.093 56.937 54.840 0.006 0.000 0.749 15 L CB -0.519 41.483 42.059 -0.095 0.000 0.893 15 L HN 0.425 nan 8.230 nan 0.000 0.432 16 Q N -0.268 119.540 119.800 0.014 0.000 2.030 16 Q HA -0.225 4.114 4.340 -0.000 0.000 0.204 16 Q C 2.148 178.202 176.000 0.091 0.000 0.986 16 Q CA 1.900 57.725 55.803 0.038 0.000 0.843 16 Q CB -0.211 28.539 28.738 0.020 0.000 0.904 16 Q HN 0.288 nan 8.270 nan 0.000 0.420 17 K N -0.175 120.285 120.400 0.099 0.000 2.097 17 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 17 K C 2.258 178.981 176.600 0.205 0.000 1.049 17 K CA 1.391 57.760 56.287 0.137 0.000 0.933 17 K CB -0.433 32.136 32.500 0.115 0.000 0.717 17 K HN 0.183 nan 8.250 nan 0.000 0.442 18 S N 0.676 116.496 115.700 0.201 0.000 2.357 18 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 18 S C 2.201 177.054 174.600 0.422 0.000 1.031 18 S CA 0.867 59.256 58.200 0.315 0.000 0.982 18 S CB -0.188 63.149 63.200 0.227 0.000 0.853 18 S HN -0.015 nan 8.310 nan 0.000 0.458 19 V N 2.107 122.174 119.914 0.254 0.000 2.332 19 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 19 V C 2.541 178.824 176.094 0.314 0.000 1.055 19 V CA 2.164 64.614 62.300 0.250 0.000 1.038 19 V CB -1.408 30.484 31.823 0.116 0.000 0.651 19 V HN 0.503 nan 8.190 nan 0.000 0.450 20 T N -0.145 114.564 114.554 0.259 0.000 2.720 20 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 20 T C 1.635 176.482 174.700 0.244 0.000 1.037 20 T CA 2.220 64.455 62.100 0.226 0.000 1.144 20 T CB -0.405 68.565 68.868 0.171 0.000 0.864 20 T HN 0.529 nan 8.240 nan 0.000 0.444 21 F N -0.322 119.712 119.950 0.141 0.000 2.113 21 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 21 F C 1.832 177.635 175.800 0.005 0.000 1.103 21 F CA 1.104 59.134 58.000 0.049 0.000 1.248 21 F CB -0.190 38.835 39.000 0.041 0.000 0.999 21 F HN 0.166 nan 8.300 nan 0.000 0.475 22 W N -0.548 120.965 121.300 0.354 0.000 2.453 22 W HA -0.072 4.588 4.660 0.000 0.000 0.289 22 W C 2.768 179.360 176.519 0.121 0.000 1.215 22 W CA 1.653 59.127 57.345 0.215 0.000 1.297 22 W CB -0.716 28.889 29.460 0.242 0.000 1.113 22 W HN 0.175 nan 8.180 nan 0.000 0.551 23 H N -0.099 119.125 119.070 0.257 0.000 2.370 23 H HA -0.007 4.549 4.556 -0.000 0.000 0.304 23 H C 1.402 176.760 175.328 0.049 0.000 1.055 23 H CA 1.653 57.786 56.048 0.142 0.000 1.373 23 H CB 0.302 30.141 29.762 0.127 0.000 1.423 23 H HN 0.151 nan 8.280 nan 0.000 0.533 24 E N 0.549 120.664 120.200 -0.141 0.000 2.057 24 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 24 E C 2.490 178.961 176.600 -0.216 0.000 0.969 24 E CA 0.070 56.321 56.400 -0.247 0.000 0.812 24 E CB 0.420 30.051 29.700 -0.114 0.000 0.777 24 E HN 0.292 nan 8.360 nan 0.000 0.455 25 L N 0.850 121.935 121.223 -0.230 0.000 2.005 25 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 25 L C 2.111 178.755 176.870 -0.378 0.000 1.072 25 L CA 1.310 55.945 54.840 -0.343 0.000 0.744 25 L CB -0.053 41.670 42.059 -0.560 0.000 0.895 25 L HN 0.213 nan 8.230 nan 0.000 0.433 26 L N -1.074 119.909 121.223 -0.400 0.000 2.529 26 L HA 0.131 4.471 4.340 -0.000 0.000 0.223 26 L C 1.363 178.140 176.870 -0.155 0.000 1.113 26 L CA 0.627 55.272 54.840 -0.325 0.000 0.861 26 L CB -0.158 41.653 42.059 -0.413 0.000 1.012 26 L HN 0.540 nan 8.230 nan 0.000 0.461 27 G N 0.732 109.456 108.800 -0.128 0.000 2.143 27 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 27 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 27 G C 0.062 174.983 174.900 0.036 0.000 0.991 27 G CA -0.200 44.847 45.100 -0.088 0.000 0.689 27 G HN 0.136 nan 8.290 nan 0.000 0.522 28 L N 1.033 122.339 121.223 0.138 0.000 2.483 28 L HA 0.478 4.818 4.340 -0.000 0.000 0.276 28 L C 1.497 178.545 176.870 0.297 0.000 1.213 28 L CA 1.219 56.202 54.840 0.237 0.000 0.843 28 L CB 0.825 43.079 42.059 0.325 0.000 1.107 28 L HN 0.335 nan 8.230 nan 0.000 0.487 29 T N 3.488 118.186 114.554 0.241 0.000 2.869 29 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 29 T C -0.439 174.318 174.700 0.096 0.000 0.987 29 T CA -0.697 61.506 62.100 0.172 0.000 1.109 29 T CB 0.255 69.154 68.868 0.051 0.000 0.932 29 T HN 0.390 nan 8.240 nan 0.000 0.518 30 L N 5.749 126.928 121.223 -0.073 0.000 2.276 30 L HA 0.409 4.748 4.340 -0.000 0.000 0.286 30 L C 0.810 177.547 176.870 -0.222 0.000 1.061 30 L CA 0.102 54.851 54.840 -0.153 0.000 0.807 30 L CB 0.606 42.376 42.059 -0.483 0.000 1.177 30 L HN 0.828 nan 8.230 nan 0.000 0.429 31 H N 4.265 123.360 119.070 0.041 0.000 2.545 31 H HA 0.535 5.091 4.556 -0.000 0.000 0.283 31 H C -0.001 175.363 175.328 0.060 0.000 0.997 31 H CA 0.533 56.605 56.048 0.041 0.000 1.269 31 H CB 0.980 30.759 29.762 0.027 0.000 1.451 31 H HN 0.641 nan 8.280 nan 0.000 0.508 32 A N 0.528 123.482 122.820 0.224 0.000 2.610 32 A HA 0.637 4.957 4.320 -0.000 0.000 0.291 32 A C -1.081 176.595 177.584 0.153 0.000 1.086 32 A CA -0.681 51.463 52.037 0.179 0.000 0.677 32 A CB 2.626 21.765 19.000 0.232 0.000 1.278 32 A HN 0.176 nan 8.150 nan 0.000 0.414 33 R N -0.081 120.510 120.500 0.153 0.000 2.604 33 R HA 0.593 4.932 4.340 -0.000 0.000 0.270 33 R C -1.707 174.739 176.300 0.243 0.000 1.052 33 R CA -0.435 55.723 56.100 0.098 0.000 0.902 33 R CB 1.575 31.872 30.300 -0.005 0.000 1.233 33 R HN 1.099 nan 8.270 nan 0.000 0.455 34 W N 2.360 123.587 121.300 -0.123 0.000 3.429 34 W HA 0.455 5.115 4.660 0.000 0.000 0.355 34 W C -0.074 176.400 176.519 -0.075 0.000 1.131 34 W CA -0.766 56.525 57.345 -0.091 0.000 1.031 34 W CB 0.301 29.704 29.460 -0.096 0.000 1.534 34 W HN 0.513 nan 8.180 nan 0.000 0.605 35 N N -0.722 117.994 118.700 0.028 0.000 2.205 35 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 35 N C 1.064 176.385 175.510 -0.316 0.000 1.015 35 N CA 1.998 54.982 53.050 -0.110 0.000 0.862 35 N CB -0.051 38.438 38.487 0.004 0.000 0.986 35 N HN 0.572 nan 8.380 nan 0.000 0.429 36 T N -3.236 110.981 114.554 -0.562 0.000 3.231 36 T HA 0.518 4.868 4.350 -0.000 0.000 0.292 36 T C 0.106 174.274 174.700 -0.887 0.000 1.001 36 T CA -0.501 61.318 62.100 -0.468 0.000 0.920 36 T CB 0.974 69.817 68.868 -0.042 0.000 1.140 36 T HN 0.156 nan 8.240 nan 0.000 0.525 37 G N 0.081 107.804 108.800 -1.795 0.000 2.548 37 G HA2 0.729 4.689 3.960 -0.000 0.000 0.301 37 G HA3 0.729 4.689 3.960 -0.000 0.000 0.301 37 G C -2.022 171.983 174.900 -1.491 0.000 1.349 37 G CA -0.351 43.690 45.100 -1.765 0.000 0.792 37 G HN 0.781 nan 8.290 nan 0.000 0.481 38 A N -0.888 121.424 122.820 -0.847 0.000 2.574 38 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 38 A C -1.919 175.671 177.584 0.010 0.000 1.062 38 A CA -0.609 51.240 52.037 -0.313 0.000 0.686 38 A CB 1.026 19.934 19.000 -0.154 0.000 1.285 38 A HN 0.806 nan 8.150 nan 0.000 0.403 39 Y N 1.239 121.708 120.300 0.281 0.000 2.328 39 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 39 Y C -0.396 175.649 175.900 0.240 0.000 0.966 39 Y CA -0.765 57.517 58.100 0.303 0.000 1.136 39 Y CB 1.671 40.278 38.460 0.245 0.000 1.170 39 Y HN 0.559 nan 8.280 nan 0.000 0.470 40 L N 2.289 123.773 121.223 0.435 0.000 2.309 40 L HA 0.701 5.041 4.340 -0.000 0.000 0.261 40 L C -0.195 176.899 176.870 0.374 0.000 1.021 40 L CA -0.735 54.328 54.840 0.372 0.000 0.823 40 L CB 2.566 44.786 42.059 0.269 0.000 1.366 40 L HN 0.580 nan 8.230 nan 0.000 0.423 41 T N -2.719 112.067 114.554 0.386 0.000 2.893 41 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 41 T C -0.996 173.880 174.700 0.294 0.000 1.028 41 T CA -0.742 61.544 62.100 0.311 0.000 0.995 41 T CB 1.575 70.603 68.868 0.267 0.000 1.051 41 T HN 0.677 nan 8.240 nan 0.000 0.470 42 C N 3.235 122.706 119.300 0.286 0.000 2.407 42 C HA 0.797 5.257 4.460 -0.000 0.000 0.328 42 C C 1.394 176.535 174.990 0.252 0.000 1.137 42 C CA 1.077 60.274 59.018 0.298 0.000 1.390 42 C CB -0.877 27.117 27.740 0.423 0.000 1.989 42 C HN 1.626 nan 8.230 nan 0.000 0.432 43 G N 6.071 114.993 108.800 0.203 0.000 2.583 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 43 G C 0.659 175.646 174.900 0.145 0.000 1.203 43 G CA 0.895 46.091 45.100 0.160 0.000 0.987 43 G HN 0.626 nan 8.290 nan 0.000 0.554 44 D N 0.106 120.580 120.400 0.124 0.000 2.219 44 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 44 D C 1.529 177.908 176.300 0.131 0.000 0.970 44 D CA 0.628 54.691 54.000 0.105 0.000 0.851 44 D CB -0.163 40.689 40.800 0.086 0.000 0.943 44 D HN 0.289 nan 8.370 nan 0.000 0.488 45 L N 1.476 122.798 121.223 0.164 0.000 2.462 45 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 45 L C -0.514 176.515 176.870 0.264 0.000 1.166 45 L CA -0.262 54.694 54.840 0.195 0.000 0.880 45 L CB 0.338 42.510 42.059 0.188 0.000 1.142 45 L HN -0.017 nan 8.230 nan 0.000 0.473 46 W N 7.248 128.570 121.300 0.037 0.000 2.358 46 W HA 0.480 5.140 4.660 -0.000 0.000 0.307 46 W C -1.295 175.253 176.519 0.047 0.000 1.203 46 W CA -0.959 56.387 57.345 0.002 0.000 1.279 46 W CB 0.583 29.999 29.460 -0.073 0.000 1.264 46 W HN 0.226 nan 8.180 nan 0.000 0.474 47 V N 8.170 128.305 119.914 0.368 0.000 2.417 47 V HA 0.261 4.381 4.120 -0.000 0.000 0.291 47 V C -0.148 176.064 176.094 0.195 0.000 1.024 47 V CA -1.001 61.368 62.300 0.116 0.000 0.861 47 V CB 1.142 32.993 31.823 0.047 0.000 0.985 47 V HN 0.620 nan 8.190 nan 0.000 0.436 48 C N 7.347 126.669 119.300 0.038 0.000 2.303 48 C HA 0.681 5.141 4.460 -0.000 0.000 0.326 48 C C -0.223 174.735 174.990 -0.053 0.000 1.285 48 C CA -0.685 58.447 59.018 0.191 0.000 1.675 48 C CB -0.464 27.411 27.740 0.226 0.000 2.289 48 C HN 0.847 nan 8.230 nan 0.000 0.512 49 L N 5.748 126.916 121.223 -0.093 0.000 2.264 49 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 49 L C 0.359 177.122 176.870 -0.180 0.000 1.044 49 L CA 0.207 54.929 54.840 -0.195 0.000 0.807 49 L CB 1.384 43.317 42.059 -0.210 0.000 1.192 49 L HN 0.709 nan 8.230 nan 0.000 0.425 50 S N 2.736 118.361 115.700 -0.125 0.000 2.596 50 S HA 0.315 4.785 4.470 -0.000 0.000 0.318 50 S C -0.760 173.807 174.600 -0.054 0.000 1.097 50 S CA -0.534 57.615 58.200 -0.085 0.000 1.080 50 S CB 0.504 63.700 63.200 -0.006 0.000 0.991 50 S HN 0.388 nan 8.310 nan 0.000 0.471 51 Y N 4.472 124.678 120.300 -0.156 0.000 2.632 51 Y HA 0.335 4.885 4.550 -0.000 0.000 0.329 51 Y C -0.044 175.828 175.900 -0.046 0.000 1.174 51 Y CA 0.357 58.396 58.100 -0.102 0.000 1.469 51 Y CB 0.446 38.830 38.460 -0.127 0.000 1.242 51 Y HN 0.581 nan 8.280 nan 0.000 0.540 52 D N 5.541 125.445 120.400 -0.825 0.000 2.620 52 D HA 0.105 4.745 4.640 -0.000 0.000 0.252 52 D C 0.567 176.369 176.300 -0.831 0.000 1.207 52 D CA -0.385 53.234 54.000 -0.635 0.000 0.884 52 D CB 1.358 41.991 40.800 -0.277 0.000 1.262 52 D HN 0.874 nan 8.370 nan 0.000 0.552 53 E N 2.470 122.247 120.200 -0.704 0.000 2.187 53 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 53 E C 1.353 177.844 176.600 -0.182 0.000 1.004 53 E CA 1.494 57.698 56.400 -0.327 0.000 0.813 53 E CB 0.236 29.885 29.700 -0.085 0.000 0.736 53 E HN 0.506 nan 8.360 nan 0.000 0.468 54 A N 0.387 123.105 122.820 -0.171 0.000 2.208 54 A HA 0.051 4.371 4.320 -0.000 0.000 0.209 54 A C 1.142 178.664 177.584 -0.104 0.000 1.161 54 A CA -0.094 51.881 52.037 -0.103 0.000 0.782 54 A CB 0.013 18.966 19.000 -0.079 0.000 0.816 54 A HN -0.015 nan 8.150 nan 0.000 0.477 55 R N 1.310 121.724 120.500 -0.144 0.000 2.347 55 R HA 0.374 4.714 4.340 -0.000 0.000 0.304 55 R C -0.213 176.047 176.300 -0.066 0.000 1.072 55 R CA 0.412 56.446 56.100 -0.109 0.000 0.980 55 R CB 0.036 30.268 30.300 -0.112 0.000 0.986 55 R HN 0.544 nan 8.270 nan 0.000 0.448 56 Q N 2.385 122.152 119.800 -0.054 0.000 2.495 56 Q HA 0.216 4.556 4.340 -0.000 0.000 0.283 56 Q C -1.106 174.889 176.000 -0.008 0.000 1.097 56 Q CA -1.195 54.606 55.803 -0.004 0.000 0.836 56 Q CB 1.651 30.391 28.738 0.004 0.000 1.426 56 Q HN 0.595 nan 8.270 nan 0.000 0.459 57 Y N 0.753 121.019 120.300 -0.057 0.000 2.632 57 Y HA 0.108 4.658 4.550 -0.000 0.000 0.329 57 Y C -0.719 175.130 175.900 -0.086 0.000 1.174 57 Y CA 0.209 58.266 58.100 -0.071 0.000 1.469 57 Y CB 0.477 38.910 38.460 -0.045 0.000 1.242 57 Y HN 0.211 nan 8.280 nan 0.000 0.540 58 V N 9.593 129.224 119.914 -0.472 0.000 2.334 58 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 58 V C -2.040 173.868 176.094 -0.310 0.000 1.016 58 V CA -1.954 60.169 62.300 -0.295 0.000 0.832 58 V CB 1.033 32.663 31.823 -0.323 0.000 0.999 58 V HN 0.697 nan 8.190 nan 0.000 0.439 59 P HA 0.223 nan 4.420 nan 0.000 0.272 59 P C -2.158 175.117 177.300 -0.043 0.000 1.223 59 P CA -1.682 61.468 63.100 0.084 0.000 0.784 59 P CB 0.557 32.333 31.700 0.126 0.000 0.923 60 P HA -0.100 nan 4.420 nan 0.000 0.226 60 P C 0.948 178.232 177.300 -0.026 0.000 1.153 60 P CA 1.325 64.383 63.100 -0.070 0.000 0.777 60 P CB 0.188 31.910 31.700 0.036 0.000 0.794 61 Q N -0.489 119.314 119.800 0.006 0.000 2.378 61 Q HA -0.046 4.293 4.340 -0.000 0.000 0.205 61 Q C 2.010 178.002 176.000 -0.014 0.000 0.954 61 Q CA 0.964 56.773 55.803 0.009 0.000 0.901 61 Q CB -0.276 28.474 28.738 0.020 0.000 0.981 61 Q HN 0.300 nan 8.270 nan 0.000 0.483 62 E N 0.152 120.331 120.200 -0.035 0.000 2.127 62 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 62 E C 0.618 177.177 176.600 -0.069 0.000 0.964 62 E CA 0.587 56.959 56.400 -0.045 0.000 0.832 62 E CB -0.058 29.613 29.700 -0.047 0.000 0.790 62 E HN 0.290 nan 8.360 nan 0.000 0.465 63 S N 2.112 117.745 115.700 -0.111 0.000 2.592 63 S HA 0.156 4.626 4.470 -0.000 0.000 0.271 63 S C 0.133 174.664 174.600 -0.116 0.000 1.326 63 S CA -0.691 57.424 58.200 -0.141 0.000 1.024 63 S CB 1.231 64.295 63.200 -0.226 0.000 0.921 63 S HN 0.039 nan 8.310 nan 0.000 0.527 64 D N 0.462 120.806 120.400 -0.094 0.000 2.453 64 D HA 0.091 4.731 4.640 -0.000 0.000 0.282 64 D C 0.580 176.870 176.300 -0.016 0.000 1.222 64 D CA -0.546 53.438 54.000 -0.027 0.000 1.079 64 D CB -0.369 40.428 40.800 -0.005 0.000 1.128 64 D HN 0.516 nan 8.370 nan 0.000 0.568 65 Y N -0.403 119.854 120.300 -0.070 0.000 2.546 65 Y HA 0.141 4.691 4.550 -0.000 0.000 0.287 65 Y C 0.323 176.236 175.900 0.020 0.000 1.158 65 Y CA 0.133 58.236 58.100 0.005 0.000 1.307 65 Y CB -0.460 38.044 38.460 0.075 0.000 1.036 65 Y HN 0.163 nan 8.280 nan 0.000 0.532 66 T N 4.292 118.750 114.554 -0.159 0.000 2.822 66 T HA 0.031 4.381 4.350 -0.000 0.000 0.288 66 T C -0.399 173.982 174.700 -0.532 0.000 0.991 66 T CA 0.708 62.623 62.100 -0.308 0.000 1.176 66 T CB -0.467 68.273 68.868 -0.214 0.000 0.951 66 T HN 0.489 nan 8.240 nan 0.000 0.526 67 H N 1.178 119.829 119.070 -0.699 0.000 2.981 67 H HA 0.359 4.915 4.556 -0.000 0.000 0.327 67 H C -1.968 172.941 175.328 -0.698 0.000 1.342 67 H CA -1.166 54.383 56.048 -0.832 0.000 1.123 67 H CB 0.823 30.354 29.762 -0.384 0.000 1.851 67 H HN 0.581 nan 8.280 nan 0.000 0.531 68 Y N 0.190 120.594 120.300 0.173 0.000 2.331 68 Y HA 0.666 5.216 4.550 -0.000 0.000 0.334 68 Y C -0.072 175.929 175.900 0.168 0.000 0.960 68 Y CA -0.940 57.201 58.100 0.068 0.000 1.130 68 Y CB 2.199 40.760 38.460 0.168 0.000 1.164 68 Y HN 0.855 nan 8.280 nan 0.000 0.458 69 A N 3.788 126.643 122.820 0.059 0.000 2.330 69 A HA 0.863 5.183 4.320 -0.000 0.000 0.327 69 A C -1.566 175.945 177.584 -0.122 0.000 1.155 69 A CA -0.569 51.552 52.037 0.139 0.000 0.803 69 A CB 0.497 19.590 19.000 0.154 0.000 1.208 69 A HN 0.628 nan 8.150 nan 0.000 0.477 70 F N 0.501 120.635 119.950 0.308 0.000 2.520 70 F HA 0.456 4.983 4.527 -0.000 0.000 0.322 70 F C 0.743 176.697 175.800 0.257 0.000 1.103 70 F CA -0.261 57.907 58.000 0.280 0.000 0.926 70 F CB 2.532 41.717 39.000 0.308 0.000 1.154 70 F HN 0.455 nan 8.300 nan 0.000 0.453 71 T N 3.571 118.334 114.554 0.348 0.000 2.832 71 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 71 T C -0.387 174.455 174.700 0.237 0.000 0.968 71 T CA -0.441 61.811 62.100 0.253 0.000 1.107 71 T CB 0.681 69.660 68.868 0.184 0.000 0.916 71 T HN 0.489 nan 8.240 nan 0.000 0.517 72 V N 0.615 120.649 119.914 0.199 0.000 2.823 72 V HA 0.954 5.074 4.120 -0.000 0.000 0.312 72 V C 0.089 176.248 176.094 0.108 0.000 1.072 72 V CA -1.626 60.770 62.300 0.159 0.000 0.937 72 V CB 1.303 33.237 31.823 0.186 0.000 1.013 72 V HN 0.996 nan 8.190 nan 0.000 0.430 73 A N 1.822 124.691 122.820 0.082 0.000 2.445 73 A HA 0.332 4.652 4.320 -0.000 0.000 0.242 73 A C 1.102 178.719 177.584 0.056 0.000 1.075 73 A CA 0.289 52.357 52.037 0.052 0.000 0.777 73 A CB 0.128 19.153 19.000 0.041 0.000 1.013 73 A HN 1.094 nan 8.150 nan 0.000 0.493 74 E N 0.490 120.703 120.200 0.022 0.000 2.070 74 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 74 E C 1.427 178.059 176.600 0.053 0.000 1.004 74 E CA 2.107 58.514 56.400 0.012 0.000 0.805 74 E CB 0.008 29.694 29.700 -0.024 0.000 0.744 74 E HN 0.852 nan 8.360 nan 0.000 0.451 75 E N 0.524 120.745 120.200 0.035 0.000 2.472 75 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 75 E C 0.952 177.570 176.600 0.030 0.000 1.046 75 E CA 0.879 57.297 56.400 0.031 0.000 0.871 75 E CB -0.071 29.637 29.700 0.012 0.000 0.806 75 E HN 0.212 nan 8.360 nan 0.000 0.533 76 D N -0.838 119.589 120.400 0.045 0.000 2.367 76 D HA 0.062 4.702 4.640 -0.000 0.000 0.207 76 D C 0.941 177.242 176.300 0.003 0.000 1.034 76 D CA -0.038 53.969 54.000 0.011 0.000 0.861 76 D CB -0.140 40.667 40.800 0.012 0.000 0.943 76 D HN 0.158 nan 8.370 nan 0.000 0.515 77 F N 1.943 121.845 119.950 -0.080 0.000 2.075 77 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 77 F C 2.163 177.869 175.800 -0.157 0.000 1.113 77 F CA 1.464 59.403 58.000 -0.103 0.000 1.218 77 F CB 0.150 39.108 39.000 -0.070 0.000 0.984 77 F HN -0.234 nan 8.300 nan 0.000 0.472 78 E N 0.477 120.637 120.200 -0.067 0.000 2.023 78 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 78 E C -0.311 176.118 176.600 -0.286 0.000 1.003 78 E CA 2.011 58.297 56.400 -0.190 0.000 0.809 78 E CB -1.627 28.058 29.700 -0.024 0.000 0.755 78 E HN 0.263 nan 8.360 nan 0.000 0.449 79 P HA -0.127 nan 4.420 nan 0.000 0.218 79 P C 1.182 178.312 177.300 -0.282 0.000 1.149 79 P CA 0.827 63.808 63.100 -0.198 0.000 0.817 79 P CB 0.124 31.746 31.700 -0.130 0.000 0.785 80 L N -1.033 119.981 121.223 -0.348 0.000 2.131 80 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 80 L C 2.212 178.674 176.870 -0.679 0.000 1.087 80 L CA 1.672 56.253 54.840 -0.431 0.000 0.767 80 L CB -1.511 40.334 42.059 -0.358 0.000 0.917 80 L HN -0.006 nan 8.230 nan 0.000 0.441 81 S N -0.087 115.052 115.700 -0.936 0.000 2.351 81 S HA -0.309 4.161 4.470 -0.000 0.000 0.220 81 S C 2.225 176.335 174.600 -0.817 0.000 1.035 81 S CA 1.967 59.341 58.200 -1.378 0.000 1.031 81 S CB -0.405 61.999 63.200 -1.327 0.000 0.928 81 S HN 0.626 nan 8.310 nan 0.000 0.433 82 Q N 1.625 121.118 119.800 -0.511 0.000 2.077 82 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 82 Q C 2.060 177.902 176.000 -0.263 0.000 0.989 82 Q CA 2.324 57.946 55.803 -0.302 0.000 0.853 82 Q CB -1.092 27.519 28.738 -0.211 0.000 0.907 82 Q HN 0.678 nan 8.270 nan 0.000 0.418 83 R N -0.682 119.642 120.500 -0.293 0.000 2.096 83 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 83 R C 2.101 178.250 176.300 -0.251 0.000 1.127 83 R CA 1.655 57.609 56.100 -0.244 0.000 0.968 83 R CB -0.312 29.840 30.300 -0.247 0.000 0.861 83 R HN 0.431 nan 8.270 nan 0.000 0.440 84 L N 1.596 122.608 121.223 -0.350 0.000 2.056 84 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 84 L C 2.152 178.959 176.870 -0.105 0.000 1.078 84 L CA 1.746 56.410 54.840 -0.293 0.000 0.749 84 L CB -0.818 40.953 42.059 -0.481 0.000 0.901 84 L HN 0.242 nan 8.230 nan 0.000 0.433 85 E N -0.596 119.546 120.200 -0.097 0.000 2.110 85 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 85 E C 2.005 178.599 176.600 -0.009 0.000 0.988 85 E CA 1.228 57.635 56.400 0.013 0.000 0.804 85 E CB -0.115 29.588 29.700 0.006 0.000 0.745 85 E HN 0.678 nan 8.360 nan 0.000 0.458 86 Q N 0.407 120.173 119.800 -0.057 0.000 2.297 86 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 86 Q C 1.908 177.892 176.000 -0.027 0.000 0.962 86 Q CA 1.098 56.876 55.803 -0.042 0.000 0.879 86 Q CB -0.044 28.657 28.738 -0.062 0.000 0.947 86 Q HN 0.137 nan 8.270 nan 0.000 0.462 87 A N 1.050 123.849 122.820 -0.034 0.000 2.235 87 A HA 0.333 4.653 4.320 -0.000 0.000 0.208 87 A C 1.643 179.254 177.584 0.045 0.000 1.172 87 A CA 0.664 52.697 52.037 -0.007 0.000 0.786 87 A CB -0.595 18.383 19.000 -0.037 0.000 0.804 87 A HN 0.732 nan 8.150 nan 0.000 0.479 88 G N -1.333 107.499 108.800 0.054 0.000 2.136 88 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 88 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 88 G C 0.351 175.327 174.900 0.127 0.000 0.989 88 G CA 0.162 45.309 45.100 0.077 0.000 0.682 88 G HN 0.794 nan 8.290 nan 0.000 0.522 89 V N 0.643 120.659 119.914 0.170 0.000 3.083 89 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 89 V C 1.322 177.563 176.094 0.246 0.000 1.151 89 V CA 1.480 63.941 62.300 0.268 0.000 1.275 89 V CB 1.008 33.019 31.823 0.313 0.000 0.950 89 V HN 0.413 nan 8.190 nan 0.000 0.506 90 T N 6.255 120.979 114.554 0.282 0.000 2.767 90 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 90 T C -0.174 174.678 174.700 0.254 0.000 0.963 90 T CA -0.315 61.925 62.100 0.234 0.000 1.019 90 T CB 0.460 69.470 68.868 0.238 0.000 0.923 90 T HN 0.309 nan 8.240 nan 0.000 0.468 91 I N 4.827 125.494 120.570 0.161 0.000 2.342 91 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 91 I C 1.045 177.244 176.117 0.138 0.000 1.010 91 I CA -1.017 60.323 61.300 0.067 0.000 1.308 91 I CB 0.932 38.917 38.000 -0.025 0.000 1.400 91 I HN 0.895 nan 8.210 nan 0.000 0.488 92 W N 5.574 126.877 121.300 0.005 0.000 3.058 92 W HA 0.356 5.016 4.660 -0.000 0.000 0.306 92 W C -0.016 176.460 176.519 -0.071 0.000 1.188 92 W CA -0.422 56.913 57.345 -0.016 0.000 1.651 92 W CB 0.753 30.202 29.460 -0.018 0.000 1.051 92 W HN 0.473 nan 8.180 nan 0.000 0.592 93 K N 1.696 121.807 120.400 -0.481 0.000 2.542 93 K HA 0.142 4.462 4.320 -0.000 0.000 0.259 93 K C -0.504 175.857 176.600 -0.398 0.000 0.932 93 K CA -0.481 55.432 56.287 -0.624 0.000 0.820 93 K CB 1.943 33.569 32.500 -1.458 0.000 1.345 93 K HN -0.348 nan 8.250 nan 0.000 0.432 94 Q N 1.814 121.470 119.800 -0.240 0.000 2.293 94 Q HA 0.148 4.487 4.340 -0.000 0.000 0.251 94 Q C -0.442 175.531 176.000 -0.046 0.000 0.930 94 Q CA -0.335 55.419 55.803 -0.083 0.000 0.893 94 Q CB 1.087 29.803 28.738 -0.037 0.000 1.215 94 Q HN 0.529 nan 8.270 nan 0.000 0.425 95 N N 0.893 119.679 118.700 0.144 0.000 2.483 95 N HA 0.179 4.919 4.740 -0.000 0.000 0.264 95 N C 0.180 175.758 175.510 0.112 0.000 1.197 95 N CA 0.711 53.902 53.050 0.236 0.000 0.927 95 N CB 0.416 39.075 38.487 0.286 0.000 1.065 95 N HN 0.622 nan 8.380 nan 0.000 0.461 96 K N 0.295 120.755 120.400 0.100 0.000 2.608 96 K HA 0.141 4.461 4.320 -0.000 0.000 0.214 96 K C 0.578 177.235 176.600 0.094 0.000 1.469 96 K CA 0.463 56.792 56.287 0.069 0.000 1.012 96 K CB -0.729 31.783 32.500 0.019 0.000 1.211 96 K HN 0.717 nan 8.250 nan 0.000 0.627 97 S N 0.398 116.180 115.700 0.137 0.000 2.713 97 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 97 S C 0.060 174.772 174.600 0.187 0.000 1.168 97 S CA -0.581 57.722 58.200 0.171 0.000 0.994 97 S CB 1.118 64.431 63.200 0.189 0.000 1.054 97 S HN 0.321 nan 8.310 nan 0.000 0.555 98 E N 0.836 121.158 120.200 0.205 0.000 2.417 98 E HA 0.372 4.722 4.350 -0.000 0.000 0.261 98 E C 0.568 177.310 176.600 0.236 0.000 1.000 98 E CA 1.154 57.662 56.400 0.180 0.000 0.919 98 E CB -0.276 29.520 29.700 0.160 0.000 0.955 98 E HN 1.159 nan 8.360 nan 0.000 0.455 99 G N 2.823 111.678 108.800 0.091 0.000 2.690 99 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 99 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 99 G C -0.307 174.505 174.900 -0.146 0.000 1.277 99 G CA -0.401 44.656 45.100 -0.071 0.000 0.799 99 G HN 0.845 nan 8.290 nan 0.000 0.613 100 A N 0.891 123.463 122.820 -0.413 0.000 2.553 100 A HA 0.550 4.870 4.320 -0.000 0.000 0.258 100 A C 0.938 178.246 177.584 -0.461 0.000 1.069 100 A CA 1.403 52.987 52.037 -0.756 0.000 0.767 100 A CB -0.264 17.705 19.000 -1.718 0.000 0.997 100 A HN 2.048 nan 8.150 nan 0.000 0.512 101 S N 1.485 117.174 115.700 -0.019 0.000 2.538 101 S HA 0.704 5.174 4.470 -0.000 0.000 0.288 101 S C -1.005 173.740 174.600 0.242 0.000 1.108 101 S CA -0.429 57.867 58.200 0.159 0.000 0.971 101 S CB 1.378 64.614 63.200 0.060 0.000 1.041 101 S HN 0.717 nan 8.310 nan 0.000 0.483 102 F N 2.763 122.701 119.950 -0.019 0.000 2.536 102 F HA 0.593 5.119 4.527 -0.000 0.000 0.322 102 F C -1.993 173.716 175.800 -0.152 0.000 1.144 102 F CA -0.817 57.168 58.000 -0.025 0.000 0.924 102 F CB 0.900 39.880 39.000 -0.034 0.000 1.181 102 F HN 0.585 nan 8.300 nan 0.000 0.438 103 Y N 7.801 127.785 120.300 -0.527 0.000 2.356 103 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 103 Y C -0.641 175.014 175.900 -0.408 0.000 0.958 103 Y CA -1.058 56.684 58.100 -0.596 0.000 1.196 103 Y CB 0.860 38.459 38.460 -1.435 0.000 1.137 103 Y HN 0.510 nan 8.280 nan 0.000 0.485 104 F N 0.935 120.955 119.950 0.118 0.000 2.626 104 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 104 F C -2.110 173.991 175.800 0.501 0.000 1.088 104 F CA -1.612 56.554 58.000 0.277 0.000 0.949 104 F CB 0.986 40.094 39.000 0.180 0.000 1.322 104 F HN 0.022 nan 8.300 nan 0.000 0.461 105 L N 2.672 124.096 121.223 0.336 0.000 2.343 105 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 105 L C 0.054 176.961 176.870 0.061 0.000 1.056 105 L CA -0.502 54.395 54.840 0.095 0.000 0.804 105 L CB 0.822 42.951 42.059 0.118 0.000 1.203 105 L HN 0.835 nan 8.230 nan 0.000 0.440 106 D N 3.053 123.380 120.400 -0.122 0.000 2.411 106 D HA 0.187 4.827 4.640 -0.000 0.000 0.251 106 D C -2.121 173.958 176.300 -0.369 0.000 1.201 106 D CA -1.634 52.072 54.000 -0.490 0.000 0.996 106 D CB 0.959 41.685 40.800 -0.124 0.000 1.101 106 D HN 0.243 nan 8.370 nan 0.000 0.504 107 P HA -0.006 nan 4.420 nan 0.000 0.228 107 P C 0.114 177.502 177.300 0.146 0.000 1.151 107 P CA 0.992 64.041 63.100 -0.085 0.000 0.770 107 P CB 0.220 31.871 31.700 -0.082 0.000 0.786 108 D N -2.537 117.850 120.400 -0.021 0.000 2.469 108 D HA 0.184 4.823 4.640 -0.000 0.000 0.213 108 D C 1.283 177.123 176.300 -0.767 0.000 1.135 108 D CA 0.405 54.292 54.000 -0.188 0.000 0.834 108 D CB 0.532 41.283 40.800 -0.082 0.000 1.009 108 D HN 0.082 nan 8.370 nan 0.000 0.507 109 G N 1.505 109.858 108.800 -0.746 0.000 2.141 109 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 109 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 109 G C 0.201 174.809 174.900 -0.486 0.000 0.984 109 G CA -0.439 44.175 45.100 -0.810 0.000 0.660 109 G HN 0.377 nan 8.290 nan 0.000 0.525 110 H N 0.952 119.895 119.070 -0.213 0.000 2.964 110 H HA 0.169 4.725 4.556 -0.000 0.000 0.328 110 H C 0.742 175.970 175.328 -0.167 0.000 1.030 110 H CA 0.493 56.498 56.048 -0.070 0.000 1.445 110 H CB 0.666 30.548 29.762 0.201 0.000 1.449 110 H HN 0.262 nan 8.280 nan 0.000 0.581 111 K N 4.773 125.018 120.400 -0.259 0.000 2.338 111 K HA 0.223 4.543 4.320 -0.000 0.000 0.290 111 K C 0.083 176.626 176.600 -0.095 0.000 1.069 111 K CA -0.117 55.815 56.287 -0.591 0.000 0.941 111 K CB 0.513 32.218 32.500 -1.325 0.000 1.023 111 K HN 0.292 nan 8.250 nan 0.000 0.477 112 L N 1.931 123.179 121.223 0.042 0.000 2.358 112 L HA 0.512 4.852 4.340 -0.000 0.000 0.268 112 L C -0.028 176.986 176.870 0.239 0.000 1.032 112 L CA -0.788 54.093 54.840 0.069 0.000 0.805 112 L CB 1.396 43.105 42.059 -0.583 0.000 1.253 112 L HN 0.639 nan 8.230 nan 0.000 0.452 113 E N 1.421 121.839 120.200 0.363 0.000 2.304 113 E HA 0.435 4.785 4.350 -0.000 0.000 0.277 113 E C -1.889 175.031 176.600 0.533 0.000 0.898 113 E CA -0.628 55.965 56.400 0.323 0.000 0.764 113 E CB 2.113 31.897 29.700 0.140 0.000 1.216 113 E HN 0.485 nan 8.360 nan 0.000 0.419 114 L N 3.541 125.111 121.223 0.579 0.000 2.307 114 L HA 0.529 4.869 4.340 -0.000 0.000 0.282 114 L C -0.373 176.787 176.870 0.483 0.000 1.051 114 L CA -0.742 54.423 54.840 0.541 0.000 0.804 114 L CB 1.041 43.372 42.059 0.453 0.000 1.197 114 L HN 0.565 nan 8.230 nan 0.000 0.431 115 H N 1.415 120.659 119.070 0.290 0.000 2.954 115 H HA 0.526 5.082 4.556 -0.000 0.000 0.361 115 H C -1.536 173.862 175.328 0.117 0.000 1.122 115 H CA -0.463 55.678 56.048 0.156 0.000 1.217 115 H CB 1.952 31.784 29.762 0.116 0.000 1.776 115 H HN 0.228 nan 8.280 nan 0.000 0.533 116 V N 4.410 124.011 119.914 -0.521 0.000 2.370 116 V HA 0.767 4.887 4.120 -0.000 0.000 0.283 116 V C 0.296 176.020 176.094 -0.617 0.000 1.023 116 V CA 0.382 62.444 62.300 -0.398 0.000 0.857 116 V CB 0.941 32.558 31.823 -0.344 0.000 0.985 116 V HN 1.123 nan 8.190 nan 0.000 0.443 117 G N 3.387 112.040 108.800 -0.245 0.000 2.801 117 G HA2 0.135 4.095 3.960 -0.000 0.000 0.648 117 G HA3 0.135 4.095 3.960 -0.000 0.000 0.648 117 G C -0.404 174.560 174.900 0.106 0.000 1.415 117 G CA -0.374 44.672 45.100 -0.090 0.000 0.887 117 G HN 1.113 nan 8.290 nan 0.000 0.627 118 S N 1.397 117.153 115.700 0.092 0.000 2.617 118 S HA 0.476 4.946 4.470 -0.000 0.000 0.259 118 S C 1.724 176.403 174.600 0.132 0.000 1.301 118 S CA 0.202 58.468 58.200 0.110 0.000 0.984 118 S CB 1.224 64.467 63.200 0.072 0.000 0.954 118 S HN 1.833 nan 8.310 nan 0.000 0.572 119 L N 1.140 122.427 121.223 0.107 0.000 2.079 119 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 119 L C 2.592 179.516 176.870 0.091 0.000 1.081 119 L CA 2.331 57.229 54.840 0.097 0.000 0.752 119 L CB -1.581 40.523 42.059 0.076 0.000 0.896 119 L HN 0.907 nan 8.230 nan 0.000 0.433 120 A N -0.412 122.453 122.820 0.075 0.000 1.908 120 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 120 A C 2.458 180.080 177.584 0.062 0.000 1.181 120 A CA 1.992 54.066 52.037 0.062 0.000 0.627 120 A CB -1.181 17.846 19.000 0.045 0.000 0.818 120 A HN 0.600 nan 8.150 nan 0.000 0.445 121 A N -0.519 122.341 122.820 0.067 0.000 1.930 121 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 121 A C 2.165 179.796 177.584 0.078 0.000 1.175 121 A CA 1.965 54.038 52.037 0.060 0.000 0.627 121 A CB -0.396 18.635 19.000 0.052 0.000 0.815 121 A HN 0.458 nan 8.150 nan 0.000 0.443 122 R N 0.280 120.846 120.500 0.111 0.000 2.081 122 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 122 R C 1.831 178.187 176.300 0.094 0.000 1.131 122 R CA 1.615 57.786 56.100 0.118 0.000 0.960 122 R CB -0.877 29.510 30.300 0.144 0.000 0.856 122 R HN 0.511 nan 8.270 nan 0.000 0.436 123 L N -0.173 121.118 121.223 0.114 0.000 2.046 123 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 123 L C 2.527 179.471 176.870 0.123 0.000 1.077 123 L CA 1.383 56.331 54.840 0.179 0.000 0.747 123 L CB -0.796 41.376 42.059 0.189 0.000 0.896 123 L HN 0.321 nan 8.230 nan 0.000 0.432 124 A N 0.330 123.180 122.820 0.051 0.000 1.883 124 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 124 A C 2.563 180.148 177.584 0.001 0.000 1.186 124 A CA 2.063 54.100 52.037 0.001 0.000 0.624 124 A CB -0.835 18.166 19.000 0.002 0.000 0.822 124 A HN 0.412 nan 8.150 nan 0.000 0.444 125 A N -1.026 121.807 122.820 0.020 0.000 1.883 125 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 125 A C 2.286 179.861 177.584 -0.015 0.000 1.186 125 A CA 1.768 53.810 52.037 0.009 0.000 0.624 125 A CB -1.361 17.656 19.000 0.029 0.000 0.822 125 A HN 0.646 nan 8.150 nan 0.000 0.444 126 C N -0.767 118.522 119.300 -0.018 0.000 2.419 126 C HA -0.023 4.437 4.460 -0.000 0.000 0.283 126 C C 2.748 177.840 174.990 0.171 0.000 1.373 126 C CA 0.680 59.672 59.018 -0.042 0.000 1.781 126 C CB -1.320 26.352 27.740 -0.114 0.000 1.886 126 C HN 0.481 nan 8.230 nan 0.000 0.520 127 R N 0.809 121.354 120.500 0.075 0.000 2.148 127 R HA -0.067 4.272 4.340 -0.000 0.000 0.227 127 R C 1.863 178.132 176.300 -0.052 0.000 1.103 127 R CA 1.153 57.181 56.100 -0.119 0.000 0.983 127 R CB -0.327 29.797 30.300 -0.292 0.000 0.874 127 R HN 0.652 nan 8.270 nan 0.000 0.451 128 E N 0.655 120.839 120.200 -0.027 0.000 2.075 128 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 128 E C -0.245 176.355 176.600 -0.000 0.000 0.969 128 E CA 0.769 57.158 56.400 -0.018 0.000 0.815 128 E CB 0.316 30.006 29.700 -0.017 0.000 0.776 128 E HN 0.168 nan 8.360 nan 0.000 0.457 129 K N 1.009 121.408 120.400 -0.002 0.000 2.530 129 K HA 0.379 4.699 4.320 -0.000 0.000 0.230 129 K C -2.789 173.790 176.600 -0.035 0.000 1.002 129 K CA -1.972 54.318 56.287 0.004 0.000 1.014 129 K CB 1.472 33.986 32.500 0.023 0.000 1.286 129 K HN -0.203 nan 8.250 nan 0.000 0.480 130 P HA -0.036 nan 4.420 nan 0.000 0.268 130 P C -0.708 176.594 177.300 0.003 0.000 1.205 130 P CA 0.000 63.087 63.100 -0.023 0.000 0.771 130 P CB 0.274 32.021 31.700 0.078 0.000 0.858 131 Y N 0.427 120.738 120.300 0.019 0.000 2.385 131 Y HA 0.211 4.761 4.550 -0.000 0.000 0.346 131 Y C 1.498 177.391 175.900 -0.011 0.000 1.270 131 Y CA -1.427 56.670 58.100 -0.005 0.000 1.472 131 Y CB 0.294 38.738 38.460 -0.027 0.000 1.354 131 Y HN 0.355 nan 8.280 nan 0.000 0.611 132 A N 1.244 124.162 122.820 0.165 0.000 2.548 132 A HA 0.342 4.662 4.320 -0.000 0.000 0.247 132 A C 1.237 178.855 177.584 0.057 0.000 1.067 132 A CA 0.513 52.597 52.037 0.078 0.000 0.757 132 A CB -1.209 17.816 19.000 0.041 0.000 0.996 132 A HN 1.370 nan 8.150 nan 0.000 0.504 133 G N 1.656 110.479 108.800 0.039 0.000 2.153 133 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 133 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 133 G C 0.297 175.199 174.900 0.003 0.000 0.994 133 G CA 0.528 45.641 45.100 0.021 0.000 0.698 133 G HN 1.059 nan 8.290 nan 0.000 0.521 134 M N 0.543 120.141 119.600 -0.003 0.000 2.248 134 M HA 0.454 4.934 4.480 -0.000 0.000 0.345 134 M C -0.057 176.171 176.300 -0.120 0.000 1.243 134 M CA 0.457 55.693 55.300 -0.106 0.000 1.090 134 M CB 0.696 33.176 32.600 -0.199 0.000 1.683 134 M HN 0.021 nan 8.290 nan 0.000 0.450 135 V N 6.295 126.086 119.914 -0.204 0.000 2.525 135 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 135 V C -1.065 174.897 176.094 -0.220 0.000 1.034 135 V CA -0.629 61.610 62.300 -0.100 0.000 0.863 135 V CB 1.559 33.366 31.823 -0.026 0.000 0.999 135 V HN 0.630 nan 8.190 nan 0.000 0.423 136 F N 2.484 122.436 119.950 0.004 0.000 2.411 136 F HA 0.346 4.873 4.527 -0.000 0.000 0.350 136 F C 1.753 177.556 175.800 0.005 0.000 1.114 136 F CA -0.188 57.813 58.000 0.002 0.000 1.135 136 F CB 1.552 40.548 39.000 -0.006 0.000 1.120 136 F HN 0.504 nan 8.300 nan 0.000 0.495 137 T N 0.684 115.322 114.554 0.141 0.000 2.857 137 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 137 T C 1.509 176.260 174.700 0.085 0.000 1.048 137 T CA 1.176 63.327 62.100 0.084 0.000 1.139 137 T CB -0.435 68.463 68.868 0.050 0.000 0.874 137 T HN 0.743 nan 8.240 nan 0.000 0.455 138 S N 2.043 117.804 115.700 0.101 0.000 2.711 138 S HA 0.427 4.897 4.470 -0.000 0.000 0.335 138 S C 0.373 175.011 174.600 0.064 0.000 1.175 138 S CA 0.330 58.573 58.200 0.070 0.000 1.372 138 S CB -1.311 61.924 63.200 0.058 0.000 1.337 138 S HN 0.641 nan 8.310 nan 0.000 0.572 139 D N 0.000 120.430 120.400 0.050 0.000 6.856 139 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 139 D CA 0.000 54.026 54.000 0.044 0.000 0.868 139 D CB 0.000 40.825 40.800 0.042 0.000 0.688 139 D HN 0.000 nan 8.370 nan 0.000 0.683