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 3jyw_1_R DATA FIRST_RESID 7 DATA SEQUENCE QGTKFRISLG LPVGAIMNCA DNSGARNLYI IAVKGSGSRL NRLPAASLGD DATA SEQUENCE MVMATVKKGK PELRKKVMPA IVVRQAKSWR RRDGVFLYFE DNAGVIANPK DATA SEQUENCE GEMKGSAITG PVGKECADLW PRVASNSGVV V 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.969 176.000 -0.051 0.000 1.003 7 Q CA 0.000 55.752 55.803 -0.084 0.000 1.022 7 Q CB 0.000 28.643 28.738 -0.159 0.000 1.108 8 G N 0.800 109.578 108.800 -0.036 0.000 2.398 8 G HA2 0.232 4.192 3.960 -0.000 0.000 0.246 8 G HA3 0.232 4.192 3.960 -0.000 0.000 0.246 8 G C 0.951 175.858 174.900 0.012 0.000 1.289 8 G CA 0.518 45.612 45.100 -0.011 0.000 0.869 8 G HN 0.715 nan 8.290 nan 0.000 0.543 9 T N -0.899 113.687 114.554 0.054 0.000 3.043 9 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 9 T C 1.353 176.152 174.700 0.164 0.000 1.094 9 T CA 0.709 62.891 62.100 0.137 0.000 1.127 9 T CB -0.121 68.856 68.868 0.182 0.000 0.905 9 T HN 0.623 nan 8.240 nan 0.000 0.490 10 K N -0.664 119.797 120.400 0.102 0.000 3.446 10 K HA -0.116 4.204 4.320 -0.000 0.000 0.312 10 K C -0.187 176.484 176.600 0.118 0.000 1.329 10 K CA 0.931 57.257 56.287 0.065 0.000 0.935 10 K CB -2.139 30.366 32.500 0.007 0.000 1.281 10 K HN 0.457 nan 8.250 nan 0.000 0.457 11 F N 0.086 120.032 119.950 -0.007 0.000 3.064 11 F HA 0.608 5.135 4.527 0.000 0.000 0.322 11 F C -0.536 175.229 175.800 -0.059 0.000 1.463 11 F CA -1.365 56.641 58.000 0.011 0.000 1.044 11 F CB 1.006 40.078 39.000 0.119 0.000 1.743 11 F HN -0.114 nan 8.300 nan 0.000 0.423 12 R N 2.135 122.685 120.500 0.084 0.000 2.483 12 R HA 0.559 4.899 4.340 -0.000 0.000 0.303 12 R C -1.714 174.047 176.300 -0.899 0.000 0.987 12 R CA -0.452 55.481 56.100 -0.278 0.000 0.881 12 R CB 0.919 31.113 30.300 -0.177 0.000 1.177 12 R HN 0.562 nan 8.270 nan 0.000 0.451 13 I N 1.315 121.391 120.570 -0.823 0.000 2.321 13 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 13 I C -0.508 175.086 176.117 -0.871 0.000 0.998 13 I CA -0.619 59.963 61.300 -1.197 0.000 1.227 13 I CB 2.029 39.650 38.000 -0.633 0.000 1.368 13 I HN 0.366 nan 8.210 nan 0.000 0.466 14 S N 5.989 121.066 115.700 -1.039 0.000 2.690 14 S HA 0.674 5.144 4.470 -0.000 0.000 0.291 14 S C 0.121 174.594 174.600 -0.211 0.000 1.138 14 S CA -0.807 57.096 58.200 -0.494 0.000 1.013 14 S CB 1.873 64.858 63.200 -0.358 0.000 1.053 14 S HN 0.503 nan 8.310 nan 0.000 0.539 15 L N 0.679 121.839 121.223 -0.105 0.000 2.543 15 L HA 0.604 4.944 4.340 -0.000 0.000 0.231 15 L C 1.198 178.077 176.870 0.015 0.000 1.194 15 L CA -0.276 54.540 54.840 -0.041 0.000 0.823 15 L CB -0.094 41.942 42.059 -0.038 0.000 1.374 15 L HN 0.968 nan 8.230 nan 0.000 0.507 16 G N 0.964 109.775 108.800 0.018 0.000 2.414 16 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 16 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 16 G C -0.586 174.343 174.900 0.049 0.000 1.128 16 G CA -0.473 44.648 45.100 0.033 0.000 0.944 16 G HN 0.349 nan 8.290 nan 0.000 0.500 17 L N 0.892 122.135 121.223 0.033 0.000 2.448 17 L HA 0.294 4.634 4.340 -0.000 0.000 0.257 17 L C -1.787 175.078 176.870 -0.008 0.000 1.504 17 L CA -1.669 53.185 54.840 0.024 0.000 0.852 17 L CB 1.867 43.956 42.059 0.049 0.000 1.051 17 L HN 0.150 nan 8.230 nan 0.000 0.518 18 P HA 0.148 nan 4.420 nan 0.000 0.293 18 P C 0.251 177.501 177.300 -0.082 0.000 1.298 18 P CA -0.263 62.814 63.100 -0.039 0.000 0.757 18 P CB 0.969 32.651 31.700 -0.031 0.000 1.262 19 V N -0.889 118.968 119.914 -0.094 0.000 3.139 19 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 19 V C 1.502 177.445 176.094 -0.251 0.000 1.095 19 V CA 1.728 63.926 62.300 -0.169 0.000 1.160 19 V CB -0.439 31.331 31.823 -0.088 0.000 1.003 19 V HN 1.170 nan 8.190 nan 0.000 0.489 20 G N 2.137 110.587 108.800 -0.583 0.000 2.893 20 G HA2 0.351 4.311 3.960 -0.000 0.000 0.222 20 G HA3 0.351 4.311 3.960 -0.000 0.000 0.222 20 G C 0.247 174.748 174.900 -0.666 0.000 1.345 20 G CA 0.004 44.754 45.100 -0.584 0.000 1.129 20 G HN 2.495 nan 8.290 nan 0.000 0.560 21 A N -1.571 121.098 122.820 -0.251 0.000 1.997 21 A HA 0.064 4.384 4.320 -0.000 0.000 0.385 21 A C 0.761 178.323 177.584 -0.036 0.000 0.995 21 A CA 0.919 52.873 52.037 -0.139 0.000 0.566 21 A CB -1.527 17.381 19.000 -0.154 0.000 2.157 21 A HN 2.278 nan 8.150 nan 0.000 0.333 22 I N 3.645 124.217 120.570 0.004 0.000 3.444 22 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 22 I C 1.581 177.711 176.117 0.021 0.000 1.302 22 I CA 0.580 61.900 61.300 0.033 0.000 1.368 22 I CB -0.278 37.740 38.000 0.030 0.000 1.048 22 I HN 0.796 nan 8.210 nan 0.000 0.487 23 M N 0.263 119.866 119.600 0.005 0.000 2.234 23 M HA -0.036 4.444 4.480 -0.000 0.000 0.326 23 M C 0.231 176.531 176.300 -0.001 0.000 1.077 23 M CA 0.570 55.868 55.300 -0.002 0.000 1.052 23 M CB -0.136 32.456 32.600 -0.014 0.000 1.607 23 M HN 0.041 nan 8.290 nan 0.000 0.445 24 N N 1.790 120.484 118.700 -0.009 0.000 2.399 24 N HA 0.165 4.905 4.740 -0.000 0.000 0.250 24 N C -1.428 174.071 175.510 -0.018 0.000 1.272 24 N CA -0.883 52.160 53.050 -0.012 0.000 0.928 24 N CB 1.115 39.592 38.487 -0.018 0.000 1.158 24 N HN 0.830 nan 8.380 nan 0.000 0.463 25 C N 2.502 121.792 119.300 -0.017 0.000 2.349 25 C HA 0.619 5.079 4.460 -0.000 0.000 0.348 25 C C 1.628 176.598 174.990 -0.033 0.000 1.223 25 C CA -0.316 58.689 59.018 -0.022 0.000 1.746 25 C CB -1.462 26.269 27.740 -0.016 0.000 2.360 25 C HN 0.703 nan 8.230 nan 0.000 0.533 26 A N 4.257 127.050 122.820 -0.044 0.000 1.930 26 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 26 A C 1.007 178.560 177.584 -0.052 0.000 1.176 26 A CA 1.222 53.224 52.037 -0.058 0.000 0.632 26 A CB -0.286 18.668 19.000 -0.077 0.000 0.819 26 A HN 0.936 nan 8.150 nan 0.000 0.445 27 D N -0.255 120.118 120.400 -0.044 0.000 2.478 27 D HA 0.189 4.829 4.640 -0.000 0.000 0.269 27 D C -0.193 176.088 176.300 -0.030 0.000 1.232 27 D CA -0.216 53.761 54.000 -0.039 0.000 1.059 27 D CB -0.128 40.648 40.800 -0.040 0.000 1.104 27 D HN 0.225 nan 8.370 nan 0.000 0.566 28 N N -1.568 117.117 118.700 -0.026 0.000 2.558 28 N HA 0.088 4.828 4.740 -0.000 0.000 0.281 28 N C 0.478 175.976 175.510 -0.019 0.000 1.219 28 N CA -0.213 52.825 53.050 -0.021 0.000 0.942 28 N CB 0.440 38.916 38.487 -0.018 0.000 1.241 28 N HN 0.319 nan 8.380 nan 0.000 0.511 29 S N -0.519 115.169 115.700 -0.020 0.000 2.341 29 S HA 0.274 4.744 4.470 -0.000 0.000 0.216 29 S C 1.300 175.892 174.600 -0.014 0.000 1.034 29 S CA 0.388 58.577 58.200 -0.018 0.000 0.964 29 S CB -0.819 62.369 63.200 -0.019 0.000 0.882 29 S HN 0.758 nan 8.310 nan 0.000 0.469 30 G N 1.351 110.143 108.800 -0.014 0.000 3.043 30 G HA2 0.349 4.309 3.960 -0.000 0.000 0.239 30 G HA3 0.349 4.309 3.960 -0.000 0.000 0.239 30 G C 0.022 174.917 174.900 -0.008 0.000 1.042 30 G CA -0.099 44.995 45.100 -0.012 0.000 1.189 30 G HN 0.942 nan 8.290 nan 0.000 0.578 31 A N 0.919 123.735 122.820 -0.006 0.000 3.204 31 A HA 0.960 5.280 4.320 -0.000 0.000 0.197 31 A C 1.321 178.905 177.584 0.000 0.000 1.915 31 A CA 0.757 52.793 52.037 -0.002 0.000 0.878 31 A CB 0.632 19.633 19.000 0.003 0.000 1.868 31 A HN 0.664 nan 8.150 nan 0.000 0.685 32 R N -1.880 118.624 120.500 0.006 0.000 2.588 32 R HA 0.170 4.510 4.340 -0.000 0.000 0.115 32 R C -0.328 175.981 176.300 0.016 0.000 1.578 32 R CA -0.448 55.657 56.100 0.008 0.000 1.329 32 R CB -0.384 29.921 30.300 0.009 0.000 1.152 32 R HN 0.678 nan 8.270 nan 0.000 0.437 33 N N 2.275 120.990 118.700 0.026 0.000 2.452 33 N HA 0.072 4.812 4.740 -0.000 0.000 0.266 33 N C -0.112 175.435 175.510 0.061 0.000 1.175 33 N CA 0.355 53.433 53.050 0.046 0.000 0.945 33 N CB 0.515 39.035 38.487 0.055 0.000 1.063 33 N HN 0.240 nan 8.380 nan 0.000 0.472 34 L N 2.825 124.090 121.223 0.070 0.000 2.826 34 L HA 0.496 4.836 4.340 -0.000 0.000 0.160 34 L C -0.136 176.853 176.870 0.198 0.000 1.810 34 L CA -0.632 54.261 54.840 0.089 0.000 2.452 34 L CB 0.076 42.164 42.059 0.047 0.000 2.919 34 L HN 0.538 nan 8.230 nan 0.000 0.622 35 Y N -1.220 119.077 120.300 -0.005 0.000 2.741 35 Y HA 0.490 5.040 4.550 0.000 0.000 0.339 35 Y C -1.600 174.300 175.900 0.000 0.000 1.226 35 Y CA -0.927 57.172 58.100 -0.001 0.000 1.072 35 Y CB 1.678 40.137 38.460 -0.001 0.000 1.331 35 Y HN 0.104 nan 8.280 nan 0.000 0.453 36 I N 5.663 126.032 120.570 -0.336 0.000 2.571 36 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 36 I C -0.775 175.234 176.117 -0.181 0.000 1.115 36 I CA -0.644 60.556 61.300 -0.167 0.000 1.045 36 I CB 1.406 39.314 38.000 -0.153 0.000 1.238 36 I HN 0.765 nan 8.210 nan 0.000 0.424 37 I N 5.038 125.623 120.570 0.025 0.000 5.550 37 I HA 0.708 4.878 4.170 -0.000 0.000 0.161 37 I C 0.768 176.905 176.117 0.033 0.000 0.815 37 I CA -0.681 60.674 61.300 0.092 0.000 2.284 37 I CB -0.106 37.986 38.000 0.153 0.000 1.323 37 I HN 0.491 nan 8.210 nan 0.000 0.477 38 A N 1.234 124.080 122.820 0.043 0.000 2.425 38 A HA 0.483 4.803 4.320 -0.000 0.000 0.242 38 A C 0.194 177.791 177.584 0.022 0.000 1.077 38 A CA -0.051 52.003 52.037 0.028 0.000 0.781 38 A CB -0.067 18.951 19.000 0.030 0.000 1.020 38 A HN 0.621 nan 8.150 nan 0.000 0.494 39 V N -0.314 119.611 119.914 0.018 0.000 3.369 39 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 39 V C 0.475 176.588 176.094 0.032 0.000 1.069 39 V CA -1.063 61.250 62.300 0.022 0.000 1.042 39 V CB 0.868 32.702 31.823 0.018 0.000 1.192 39 V HN 0.826 nan 8.190 nan 0.000 0.447 40 K N 1.447 121.872 120.400 0.043 0.000 2.267 40 K HA 0.442 4.762 4.320 -0.000 0.000 0.282 40 K C 0.250 176.874 176.600 0.041 0.000 1.078 40 K CA 0.749 57.067 56.287 0.051 0.000 0.903 40 K CB 0.105 32.652 32.500 0.079 0.000 1.111 40 K HN 1.899 nan 8.250 nan 0.000 0.475 41 G N 2.841 111.660 108.800 0.032 0.000 2.689 41 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 41 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 41 G C -0.323 174.586 174.900 0.016 0.000 1.062 41 G CA 0.237 45.350 45.100 0.022 0.000 1.279 41 G HN 0.613 nan 8.290 nan 0.000 0.547 42 S N -0.173 115.536 115.700 0.014 0.000 2.713 42 S HA 0.969 5.439 4.470 -0.000 0.000 0.283 42 S C 0.601 175.205 174.600 0.007 0.000 1.161 42 S CA 0.754 58.960 58.200 0.010 0.000 0.999 42 S CB 1.674 64.881 63.200 0.013 0.000 1.039 42 S HN 2.271 nan 8.310 nan 0.000 0.548 43 G N 1.138 109.940 108.800 0.004 0.000 1.787 43 G HA2 0.424 4.384 3.960 -0.000 0.000 0.235 43 G HA3 0.424 4.384 3.960 -0.000 0.000 0.235 43 G C -0.513 174.386 174.900 -0.001 0.000 1.736 43 G CA 0.074 45.175 45.100 0.001 0.000 0.927 43 G HN 1.081 nan 8.290 nan 0.000 0.646 44 S N 1.638 117.338 115.700 -0.000 0.000 4.261 44 S HA 0.859 5.329 4.470 -0.000 0.000 0.232 44 S C -0.039 174.561 174.600 -0.001 0.000 1.122 44 S CA -0.317 57.882 58.200 -0.002 0.000 1.487 44 S CB 1.751 64.950 63.200 -0.002 0.000 1.550 44 S HN 1.282 nan 8.310 nan 0.000 0.699 45 R N -0.717 119.783 120.500 0.000 0.000 2.741 45 R HA 0.493 4.833 4.340 -0.000 0.000 0.276 45 R C -1.921 174.381 176.300 0.003 0.000 1.028 45 R CA -0.787 55.313 56.100 0.001 0.000 0.865 45 R CB 0.628 30.928 30.300 -0.001 0.000 1.268 45 R HN 0.621 nan 8.270 nan 0.000 0.475 46 L N 2.908 124.133 121.223 0.004 0.000 2.452 46 L HA 0.215 4.555 4.340 -0.000 0.000 0.267 46 L C 0.825 177.698 176.870 0.004 0.000 1.188 46 L CA 0.575 55.418 54.840 0.005 0.000 0.821 46 L CB 0.435 42.497 42.059 0.006 0.000 1.102 46 L HN 1.018 nan 8.230 nan 0.000 0.470 47 N N -0.633 118.070 118.700 0.005 0.000 1.910 47 N HA -0.270 4.470 4.740 -0.000 0.000 0.214 47 N C 0.432 175.943 175.510 0.002 0.000 1.113 47 N CA 1.341 54.394 53.050 0.004 0.000 3.595 47 N CB -0.659 37.829 38.487 0.003 0.000 0.733 47 N HN 0.584 nan 8.380 nan 0.000 0.352 48 R N 2.105 122.606 120.500 0.001 0.000 2.343 48 R HA 0.257 4.597 4.340 -0.000 0.000 0.326 48 R C -0.679 175.619 176.300 -0.002 0.000 1.055 48 R CA 0.047 56.146 56.100 -0.002 0.000 0.961 48 R CB 0.116 30.414 30.300 -0.003 0.000 0.978 48 R HN 0.203 nan 8.270 nan 0.000 0.443 49 L N 7.050 128.270 121.223 -0.004 0.000 2.326 49 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 49 L C -1.826 175.038 176.870 -0.010 0.000 1.092 49 L CA -2.297 52.539 54.840 -0.007 0.000 0.810 49 L CB 1.248 43.301 42.059 -0.010 0.000 1.153 49 L HN 0.447 nan 8.230 nan 0.000 0.439 50 P HA 0.092 nan 4.420 nan 0.000 0.269 50 P C -0.625 176.667 177.300 -0.013 0.000 1.263 50 P CA -0.050 63.045 63.100 -0.009 0.000 0.813 50 P CB 0.685 32.382 31.700 -0.005 0.000 0.868 51 A N 3.753 126.566 122.820 -0.012 0.000 2.354 51 A HA 0.593 4.913 4.320 -0.000 0.000 0.281 51 A C 0.640 178.223 177.584 -0.001 0.000 1.174 51 A CA -0.222 51.809 52.037 -0.009 0.000 0.828 51 A CB 0.195 19.187 19.000 -0.014 0.000 1.099 51 A HN 0.542 nan 8.150 nan 0.000 0.516 52 A N 2.379 125.206 122.820 0.011 0.000 2.257 52 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 52 A C 0.710 178.331 177.584 0.063 0.000 1.201 52 A CA 0.285 52.341 52.037 0.031 0.000 0.863 52 A CB 0.808 19.824 19.000 0.027 0.000 1.256 52 A HN 1.283 nan 8.150 nan 0.000 0.506 53 S N -2.476 113.288 115.700 0.107 0.000 3.070 53 S HA 0.704 5.174 4.470 -0.000 0.000 0.320 53 S C -1.700 173.057 174.600 0.262 0.000 1.215 53 S CA -0.545 57.776 58.200 0.200 0.000 0.956 53 S CB 0.336 63.603 63.200 0.111 0.000 1.337 53 S HN 0.645 nan 8.310 nan 0.000 0.639 54 L N 1.149 122.626 121.223 0.424 0.000 2.365 54 L HA 0.664 5.004 4.340 -0.000 0.000 0.273 54 L C 0.985 178.047 176.870 0.320 0.000 1.000 54 L CA -0.143 54.877 54.840 0.299 0.000 0.819 54 L CB 1.589 43.743 42.059 0.158 0.000 1.284 54 L HN 1.082 nan 8.230 nan 0.000 0.418 55 G N 0.746 109.694 108.800 0.245 0.000 2.141 55 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 55 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 55 G C 0.019 175.145 174.900 0.376 0.000 0.982 55 G CA 0.297 45.583 45.100 0.309 0.000 0.662 55 G HN 0.773 nan 8.290 nan 0.000 0.527 56 D N -0.775 119.800 120.400 0.291 0.000 2.342 56 D HA 0.558 5.198 4.640 -0.000 0.000 0.284 56 D C 1.106 177.601 176.300 0.325 0.000 1.198 56 D CA -0.384 53.782 54.000 0.277 0.000 1.061 56 D CB 0.212 41.115 40.800 0.171 0.000 1.130 56 D HN 0.395 nan 8.370 nan 0.000 0.541 57 M N 0.576 120.303 119.600 0.212 0.000 4.834 57 M HA 0.175 4.655 4.480 -0.000 0.000 0.566 57 M C -1.400 174.945 176.300 0.076 0.000 2.272 57 M CA -0.439 54.933 55.300 0.120 0.000 0.401 57 M CB 0.561 33.291 32.600 0.217 0.000 1.746 57 M HN 0.348 nan 8.290 nan 0.000 0.614 58 V N -0.798 119.147 119.914 0.052 0.000 3.083 58 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 58 V C 0.204 176.308 176.094 0.018 0.000 1.077 58 V CA -0.739 61.583 62.300 0.036 0.000 1.073 58 V CB 1.056 32.897 31.823 0.030 0.000 1.081 58 V HN 0.640 nan 8.190 nan 0.000 0.474 59 M N 2.169 121.781 119.600 0.021 0.000 2.368 59 M HA 0.828 5.308 4.480 -0.000 0.000 0.311 59 M C -0.023 176.296 176.300 0.031 0.000 1.168 59 M CA 0.209 55.523 55.300 0.023 0.000 1.044 59 M CB 1.389 34.008 32.600 0.030 0.000 1.506 59 M HN 1.254 nan 8.290 nan 0.000 0.475 60 A N -0.017 122.829 122.820 0.043 0.000 2.582 60 A HA 0.637 4.956 4.320 -0.000 0.000 0.297 60 A C -0.612 177.020 177.584 0.081 0.000 1.059 60 A CA -0.622 51.459 52.037 0.073 0.000 0.705 60 A CB 1.245 20.271 19.000 0.043 0.000 1.279 60 A HN 0.700 nan 8.150 nan 0.000 0.404 61 T N -0.313 114.321 114.554 0.134 0.000 2.849 61 T HA 0.743 5.093 4.350 -0.000 0.000 0.272 61 T C -0.983 173.774 174.700 0.095 0.000 1.046 61 T CA -0.167 61.980 62.100 0.078 0.000 0.983 61 T CB 0.932 69.815 68.868 0.024 0.000 1.721 61 T HN 1.167 nan 8.240 nan 0.000 0.594 62 V N 2.147 122.087 119.914 0.043 0.000 2.524 62 V HA 0.404 4.523 4.120 -0.000 0.000 0.297 62 V C 0.758 176.851 176.094 -0.001 0.000 1.035 62 V CA -0.782 61.546 62.300 0.047 0.000 0.867 62 V CB 1.673 33.509 31.823 0.021 0.000 1.004 62 V HN 0.884 nan 8.190 nan 0.000 0.426 63 K N 2.891 123.304 120.400 0.021 0.000 1.974 63 K HA 0.122 4.442 4.320 -0.000 0.000 0.211 63 K C 0.325 176.909 176.600 -0.027 0.000 1.039 63 K CA 1.136 57.392 56.287 -0.052 0.000 0.947 63 K CB 0.233 32.743 32.500 0.016 0.000 0.735 63 K HN 0.523 nan 8.250 nan 0.000 0.441 64 K N -1.847 118.557 120.400 0.007 0.000 2.395 64 K HA 0.485 4.805 4.320 -0.000 0.000 0.247 64 K C -0.347 176.256 176.600 0.006 0.000 0.973 64 K CA -0.309 55.979 56.287 0.001 0.000 0.828 64 K CB 2.237 34.740 32.500 0.005 0.000 1.272 64 K HN 0.390 nan 8.250 nan 0.000 0.439 65 G N 0.429 109.230 108.800 0.000 0.000 2.419 65 G HA2 0.124 4.084 3.960 -0.000 0.000 0.061 65 G HA3 0.124 4.084 3.960 -0.000 0.000 0.061 65 G C -1.645 173.253 174.900 -0.003 0.000 0.907 65 G CA -0.556 44.544 45.100 0.000 0.000 1.174 65 G HN 0.489 nan 8.290 nan 0.000 0.468 66 K N 0.177 120.574 120.400 -0.005 0.000 2.527 66 K HA 0.552 4.872 4.320 -0.000 0.000 0.260 66 K C -2.871 173.725 176.600 -0.008 0.000 0.937 66 K CA -1.532 54.751 56.287 -0.006 0.000 0.826 66 K CB 2.906 35.403 32.500 -0.006 0.000 1.359 66 K HN 0.118 nan 8.250 nan 0.000 0.434 67 P HA -0.015 nan 4.420 nan 0.000 0.239 67 P C 0.318 177.612 177.300 -0.010 0.000 1.184 67 P CA 0.849 63.943 63.100 -0.010 0.000 0.760 67 P CB 0.274 31.968 31.700 -0.010 0.000 0.884 68 E N -1.130 119.065 120.200 -0.009 0.000 2.299 68 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 68 E C 1.063 177.657 176.600 -0.009 0.000 0.998 68 E CA 0.655 57.050 56.400 -0.009 0.000 0.851 68 E CB 0.021 29.716 29.700 -0.008 0.000 0.795 68 E HN 0.182 nan 8.360 nan 0.000 0.492 69 L N -0.106 121.112 121.223 -0.009 0.000 2.749 69 L HA 0.213 4.553 4.340 -0.000 0.000 0.242 69 L C 0.884 177.750 176.870 -0.007 0.000 1.103 69 L CA 0.363 55.198 54.840 -0.008 0.000 0.906 69 L CB -0.237 41.818 42.059 -0.007 0.000 1.228 69 L HN -0.075 nan 8.230 nan 0.000 0.517 70 R N 1.670 122.165 120.500 -0.008 0.000 2.641 70 R HA 0.230 4.570 4.340 -0.000 0.000 0.269 70 R C -0.279 176.013 176.300 -0.014 0.000 1.074 70 R CA -0.310 55.784 56.100 -0.011 0.000 1.133 70 R CB 0.539 30.830 30.300 -0.015 0.000 1.029 70 R HN -0.074 nan 8.270 nan 0.000 0.488 71 K N 1.673 122.063 120.400 -0.018 0.000 6.815 71 K HA -0.153 4.167 4.320 -0.000 0.000 0.578 71 K C -1.086 175.504 176.600 -0.018 0.000 2.576 71 K CA 0.362 56.634 56.287 -0.024 0.000 2.027 71 K CB -0.478 32.005 32.500 -0.028 0.000 2.390 71 K HN 0.793 nan 8.250 nan 0.000 0.192 72 K N -2.273 118.116 120.400 -0.019 0.000 7.179 72 K HA -0.124 4.195 4.320 -0.000 0.000 0.702 72 K C 0.143 176.738 176.600 -0.007 0.000 2.556 72 K CA 0.885 57.164 56.287 -0.013 0.000 1.884 72 K CB -1.678 30.815 32.500 -0.012 0.000 2.172 72 K HN 0.882 nan 8.250 nan 0.000 0.261 73 V N 0.821 120.734 119.914 -0.002 0.000 2.843 73 V HA 0.508 4.627 4.120 -0.000 0.000 0.305 73 V C 0.806 176.900 176.094 -0.001 0.000 1.065 73 V CA -0.137 62.166 62.300 0.005 0.000 1.116 73 V CB 0.563 32.393 31.823 0.011 0.000 0.968 73 V HN 0.618 nan 8.190 nan 0.000 0.487 74 M N 5.547 125.145 119.600 -0.002 0.000 2.255 74 M HA 0.450 4.930 4.480 -0.000 0.000 0.275 74 M C -2.852 173.439 176.300 -0.015 0.000 1.050 74 M CA -1.382 53.910 55.300 -0.013 0.000 0.978 74 M CB 2.909 35.496 32.600 -0.021 0.000 1.761 74 M HN 0.518 nan 8.290 nan 0.000 0.479 75 P HA 0.428 nan 4.420 nan 0.000 0.274 75 P C -1.014 176.259 177.300 -0.045 0.000 1.256 75 P CA -0.179 62.909 63.100 -0.020 0.000 0.795 75 P CB 1.062 32.752 31.700 -0.018 0.000 1.038 76 A N 1.138 123.933 122.820 -0.041 0.000 3.184 76 A HA 0.870 5.190 4.320 -0.000 0.000 0.206 76 A C -0.632 176.905 177.584 -0.080 0.000 1.262 76 A CA -0.790 51.213 52.037 -0.056 0.000 0.891 76 A CB 0.890 19.873 19.000 -0.029 0.000 1.526 76 A HN 0.609 nan 8.150 nan 0.000 0.508 77 I N -0.345 120.184 120.570 -0.069 0.000 2.731 77 I HA 0.391 4.560 4.170 -0.000 0.000 0.286 77 I C -1.723 174.376 176.117 -0.030 0.000 1.421 77 I CA -0.634 60.634 61.300 -0.054 0.000 1.071 77 I CB 1.505 39.427 38.000 -0.130 0.000 1.375 77 I HN 0.439 nan 8.210 nan 0.000 0.425 78 V N 7.283 127.201 119.914 0.007 0.000 2.686 78 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 78 V C 0.709 176.792 176.094 -0.018 0.000 1.057 78 V CA -0.266 62.031 62.300 -0.004 0.000 1.012 78 V CB 1.295 33.130 31.823 0.020 0.000 1.006 78 V HN 0.677 nan 8.190 nan 0.000 0.477 79 V N 2.835 122.697 119.914 -0.087 0.000 2.911 79 V HA 0.278 4.398 4.120 -0.000 0.000 0.237 79 V C 0.747 176.644 176.094 -0.329 0.000 1.156 79 V CA 0.597 62.795 62.300 -0.169 0.000 1.180 79 V CB 0.052 31.757 31.823 -0.196 0.000 0.932 79 V HN 0.809 nan 8.190 nan 0.000 0.483 80 R N -0.107 120.203 120.500 -0.317 0.000 2.744 80 R HA 0.715 5.055 4.340 -0.000 0.000 0.279 80 R C -0.949 175.292 176.300 -0.098 0.000 0.977 80 R CA -0.348 55.499 56.100 -0.421 0.000 0.906 80 R CB 2.448 32.463 30.300 -0.475 0.000 1.197 80 R HN 0.287 nan 8.270 nan 0.000 0.463 81 Q N 0.364 120.202 119.800 0.063 0.000 2.418 81 Q HA 0.485 4.825 4.340 -0.000 0.000 0.282 81 Q C -1.039 175.061 176.000 0.168 0.000 1.044 81 Q CA -0.406 55.454 55.803 0.094 0.000 0.813 81 Q CB 2.221 31.017 28.738 0.096 0.000 1.428 81 Q HN 0.772 nan 8.270 nan 0.000 0.402 82 A N 2.357 125.270 122.820 0.154 0.000 2.307 82 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 82 A C 0.361 178.073 177.584 0.212 0.000 1.228 82 A CA 0.139 52.300 52.037 0.207 0.000 0.857 82 A CB 0.020 19.131 19.000 0.185 0.000 0.897 82 A HN 0.484 nan 8.150 nan 0.000 0.495 83 K N 0.688 121.172 120.400 0.141 0.000 2.218 83 K HA 0.368 4.688 4.320 -0.000 0.000 0.276 83 K C -0.467 176.186 176.600 0.088 0.000 1.022 83 K CA -0.116 56.260 56.287 0.148 0.000 0.946 83 K CB 0.518 33.199 32.500 0.302 0.000 1.000 83 K HN 0.191 nan 8.250 nan 0.000 0.468 84 S N 3.093 118.824 115.700 0.052 0.000 2.513 84 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 84 S C -1.262 173.591 174.600 0.421 0.000 1.254 84 S CA -0.560 57.693 58.200 0.088 0.000 1.053 84 S CB 0.216 63.333 63.200 -0.139 0.000 0.958 84 S HN 0.377 nan 8.310 nan 0.000 0.491 85 W N 2.092 123.467 121.300 0.126 0.000 2.702 85 W HA 0.458 5.118 4.660 -0.000 0.000 0.331 85 W C 0.252 176.851 176.519 0.134 0.000 1.049 85 W CA -1.599 55.757 57.345 0.019 0.000 1.230 85 W CB 0.696 29.898 29.460 -0.430 0.000 1.408 85 W HN 0.484 nan 8.180 nan 0.000 0.492 86 R N 3.605 124.253 120.500 0.248 0.000 2.288 86 R HA 0.295 4.635 4.340 -0.000 0.000 0.330 86 R C 0.341 176.671 176.300 0.050 0.000 1.069 86 R CA -0.180 55.823 56.100 -0.161 0.000 0.941 86 R CB 0.351 30.672 30.300 0.036 0.000 0.998 86 R HN 0.509 nan 8.270 nan 0.000 0.452 87 R N 2.566 122.953 120.500 -0.189 0.000 2.531 87 R HA 0.075 4.415 4.340 -0.000 0.000 0.273 87 R C 1.398 177.588 176.300 -0.185 0.000 1.070 87 R CA -0.664 55.336 56.100 -0.167 0.000 1.112 87 R CB 0.812 30.922 30.300 -0.316 0.000 1.049 87 R HN 0.626 nan 8.270 nan 0.000 0.508 88 R N 2.222 122.650 120.500 -0.119 0.000 2.152 88 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 88 R C 0.441 176.689 176.300 -0.086 0.000 1.117 88 R CA 1.803 57.855 56.100 -0.080 0.000 0.981 88 R CB -0.580 29.686 30.300 -0.055 0.000 0.870 88 R HN 0.712 nan 8.270 nan 0.000 0.451 89 D N -0.110 120.222 120.400 -0.114 0.000 2.336 89 D HA 0.104 4.744 4.640 -0.000 0.000 0.228 89 D C 0.402 176.652 176.300 -0.084 0.000 1.120 89 D CA 0.375 54.323 54.000 -0.087 0.000 0.839 89 D CB -0.315 40.434 40.800 -0.084 0.000 0.932 89 D HN 0.415 nan 8.370 nan 0.000 0.509 90 G N 0.178 108.903 108.800 -0.126 0.000 2.324 90 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.292 90 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.292 90 G C -0.335 174.531 174.900 -0.057 0.000 1.079 90 G CA 0.261 45.307 45.100 -0.089 0.000 1.026 90 G HN 0.706 nan 8.290 nan 0.000 0.506 91 V N 0.628 120.432 119.914 -0.183 0.000 2.577 91 V HA 0.713 4.833 4.120 -0.000 0.000 0.294 91 V C -0.242 175.796 176.094 -0.093 0.000 1.052 91 V CA -1.347 60.935 62.300 -0.030 0.000 0.891 91 V CB 0.670 32.488 31.823 -0.009 0.000 1.017 91 V HN 0.397 nan 8.190 nan 0.000 0.436 92 F N 6.692 126.685 119.950 0.071 0.000 2.370 92 F HA 0.732 5.259 4.527 -0.000 0.000 0.324 92 F C 0.068 175.912 175.800 0.073 0.000 1.116 92 F CA -0.737 57.325 58.000 0.103 0.000 1.123 92 F CB 1.491 40.532 39.000 0.070 0.000 1.238 92 F HN 0.301 nan 8.300 nan 0.000 0.536 93 L N 3.840 125.201 121.223 0.230 0.000 2.710 93 L HA 0.306 4.646 4.340 -0.000 0.000 0.262 93 L C -1.690 175.115 176.870 -0.107 0.000 0.940 93 L CA -0.512 54.337 54.840 0.016 0.000 0.944 93 L CB 1.440 43.404 42.059 -0.158 0.000 1.348 93 L HN 0.810 nan 8.230 nan 0.000 0.425 94 Y N 1.947 122.061 120.300 -0.310 0.000 2.468 94 Y HA 0.627 5.177 4.550 -0.000 0.000 0.342 94 Y C -0.346 175.350 175.900 -0.340 0.000 1.021 94 Y CA -1.036 56.873 58.100 -0.318 0.000 1.079 94 Y CB 1.541 39.939 38.460 -0.104 0.000 1.226 94 Y HN 0.417 nan 8.280 nan 0.000 0.460 95 F N 0.693 120.639 119.950 -0.007 0.000 2.463 95 F HA 0.286 4.813 4.527 -0.000 0.000 0.225 95 F C 1.571 177.306 175.800 -0.109 0.000 1.146 95 F CA 0.617 58.570 58.000 -0.079 0.000 0.956 95 F CB 0.232 39.187 39.000 -0.075 0.000 1.076 95 F HN 0.716 nan 8.300 nan 0.000 0.649 96 E N -0.915 119.394 120.200 0.183 0.000 3.301 96 E HA 0.019 4.369 4.350 -0.000 0.000 0.279 96 E C -1.368 175.267 176.600 0.057 0.000 1.174 96 E CA -0.027 56.412 56.400 0.064 0.000 1.918 96 E CB -0.029 29.693 29.700 0.037 0.000 2.084 96 E HN 0.348 nan 8.360 nan 0.000 0.951 97 D N 0.971 121.389 120.400 0.031 0.000 2.228 97 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 97 D C -0.582 175.715 176.300 -0.006 0.000 0.995 97 D CA -0.570 53.436 54.000 0.010 0.000 0.903 97 D CB 0.985 41.780 40.800 -0.007 0.000 1.205 97 D HN 0.087 nan 8.370 nan 0.000 0.459 98 N N -0.402 118.297 118.700 -0.001 0.000 2.520 98 N HA 0.485 5.225 4.740 -0.000 0.000 0.273 98 N C -0.711 174.778 175.510 -0.035 0.000 1.155 98 N CA -0.051 52.990 53.050 -0.014 0.000 0.967 98 N CB 1.459 39.947 38.487 0.001 0.000 1.092 98 N HN 0.624 nan 8.380 nan 0.000 0.457 99 A N 0.626 123.412 122.820 -0.057 0.000 2.547 99 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 99 A C -0.447 177.098 177.584 -0.065 0.000 1.062 99 A CA -0.733 51.269 52.037 -0.060 0.000 0.748 99 A CB 1.080 20.034 19.000 -0.077 0.000 1.288 99 A HN 0.586 nan 8.150 nan 0.000 0.396 100 G N 0.120 108.892 108.800 -0.047 0.000 2.420 100 G HA2 0.586 4.546 3.960 -0.000 0.000 0.331 100 G HA3 0.586 4.546 3.960 -0.000 0.000 0.331 100 G C -0.967 173.904 174.900 -0.048 0.000 1.168 100 G CA -0.569 44.504 45.100 -0.044 0.000 0.936 100 G HN 1.029 nan 8.290 nan 0.000 0.479 101 V N 2.874 122.754 119.914 -0.057 0.000 2.406 101 V HA 0.242 4.362 4.120 -0.000 0.000 0.272 101 V C 0.409 176.467 176.094 -0.060 0.000 1.043 101 V CA -0.444 61.819 62.300 -0.061 0.000 0.915 101 V CB 1.001 32.779 31.823 -0.075 0.000 0.988 101 V HN 0.535 nan 8.190 nan 0.000 0.466 102 I N 4.950 125.491 120.570 -0.048 0.000 2.471 102 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 102 I C 0.753 176.833 176.117 -0.063 0.000 1.079 102 I CA 0.419 61.692 61.300 -0.045 0.000 1.398 102 I CB 0.732 38.715 38.000 -0.028 0.000 1.403 102 I HN 0.751 nan 8.210 nan 0.000 0.530 103 A N 5.743 128.516 122.820 -0.079 0.000 3.708 103 A HA 0.786 5.106 4.320 -0.000 0.000 0.178 103 A C -0.659 176.868 177.584 -0.095 0.000 1.050 103 A CA -0.277 51.693 52.037 -0.112 0.000 1.245 103 A CB 0.651 19.545 19.000 -0.177 0.000 1.600 103 A HN 0.832 nan 8.150 nan 0.000 0.697 104 N N -2.265 116.364 118.700 -0.118 0.000 2.961 104 N HA 0.429 5.168 4.740 -0.000 0.000 0.245 104 N C -2.971 172.478 175.510 -0.101 0.000 1.404 104 N CA -1.153 51.844 53.050 -0.087 0.000 0.880 104 N CB 1.155 39.600 38.487 -0.070 0.000 1.461 104 N HN 0.102 nan 8.380 nan 0.000 0.510 105 P HA 0.027 nan 4.420 nan 0.000 0.242 105 P C -0.555 176.728 177.300 -0.028 0.000 1.197 105 P CA 0.883 63.960 63.100 -0.038 0.000 0.765 105 P CB 0.171 31.867 31.700 -0.007 0.000 0.936 106 K N 0.242 120.608 120.400 -0.056 0.000 3.239 106 K HA 0.379 4.699 4.320 -0.000 0.000 0.204 106 K C 0.005 176.440 176.600 -0.275 0.000 1.126 106 K CA -0.245 56.035 56.287 -0.012 0.000 0.948 106 K CB 0.561 33.143 32.500 0.138 0.000 0.818 106 K HN 0.023 nan 8.250 nan 0.000 0.480 107 G N 2.234 110.681 108.800 -0.589 0.000 2.587 107 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.274 107 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.274 107 G C -0.587 173.905 174.900 -0.679 0.000 1.046 107 G CA 0.135 44.540 45.100 -1.158 0.000 1.308 107 G HN 0.470 nan 8.290 nan 0.000 0.529 108 E N 1.105 121.082 120.200 -0.371 0.000 2.390 108 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 108 E C 0.797 177.303 176.600 -0.158 0.000 0.992 108 E CA -1.291 54.985 56.400 -0.208 0.000 0.790 108 E CB 0.906 30.541 29.700 -0.108 0.000 1.248 108 E HN 0.582 nan 8.360 nan 0.000 0.447 109 M N 2.351 121.885 119.600 -0.110 0.000 2.240 109 M HA 0.238 4.718 4.480 -0.000 0.000 0.333 109 M C 0.234 176.494 176.300 -0.065 0.000 1.110 109 M CA 0.293 55.541 55.300 -0.086 0.000 1.173 109 M CB 0.852 33.414 32.600 -0.064 0.000 1.458 109 M HN 0.670 nan 8.290 nan 0.000 0.458 110 K N 1.808 122.174 120.400 -0.057 0.000 2.166 110 K HA 0.203 4.523 4.320 -0.000 0.000 0.201 110 K C 1.036 177.616 176.600 -0.034 0.000 1.052 110 K CA 0.840 57.101 56.287 -0.043 0.000 0.969 110 K CB 0.071 32.547 32.500 -0.040 0.000 0.761 110 K HN 0.955 nan 8.250 nan 0.000 0.459 111 G N -0.273 108.507 108.800 -0.034 0.000 2.535 111 G HA2 0.028 3.988 3.960 -0.000 0.000 0.282 111 G HA3 0.028 3.988 3.960 -0.000 0.000 0.282 111 G C 0.613 175.498 174.900 -0.025 0.000 1.350 111 G CA 0.090 45.173 45.100 -0.027 0.000 1.039 111 G HN 0.289 nan 8.290 nan 0.000 0.509 112 S N -1.665 114.023 115.700 -0.021 0.000 2.439 112 S HA 0.534 5.004 4.470 -0.000 0.000 0.224 112 S C 0.835 175.425 174.600 -0.017 0.000 1.029 112 S CA 0.939 59.129 58.200 -0.017 0.000 0.946 112 S CB -0.004 63.189 63.200 -0.013 0.000 0.797 112 S HN 1.677 nan 8.310 nan 0.000 0.504 113 A N 0.219 123.027 122.820 -0.020 0.000 2.601 113 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 113 A C -1.286 176.282 177.584 -0.026 0.000 1.075 113 A CA -0.983 51.042 52.037 -0.020 0.000 0.671 113 A CB 0.494 19.485 19.000 -0.015 0.000 1.277 113 A HN 0.321 nan 8.150 nan 0.000 0.417 114 I N 1.023 121.576 120.570 -0.029 0.000 2.396 114 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 114 I C 0.640 176.735 176.117 -0.036 0.000 0.999 114 I CA -0.242 61.035 61.300 -0.039 0.000 1.310 114 I CB 1.760 39.732 38.000 -0.046 0.000 1.404 114 I HN 0.637 nan 8.210 nan 0.000 0.496 115 T N 3.506 118.035 114.554 -0.041 0.000 2.932 115 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 115 T C -0.084 174.586 174.700 -0.051 0.000 1.039 115 T CA 0.510 62.588 62.100 -0.037 0.000 1.024 115 T CB 1.393 70.243 68.868 -0.029 0.000 1.090 115 T HN 1.099 nan 8.240 nan 0.000 0.496 116 G N 3.612 112.386 108.800 -0.044 0.000 2.728 116 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.294 116 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.294 116 G C -3.065 171.798 174.900 -0.061 0.000 1.342 116 G CA -0.898 44.170 45.100 -0.053 0.000 0.866 116 G HN 0.772 nan 8.290 nan 0.000 0.534 117 P HA 0.509 nan 4.420 nan 0.000 0.272 117 P C 0.212 177.389 177.300 -0.207 0.000 1.230 117 P CA 0.295 63.362 63.100 -0.055 0.000 0.788 117 P CB 1.274 33.020 31.700 0.075 0.000 0.949 118 V N -2.031 117.823 119.914 -0.100 0.000 3.160 118 V HA 0.935 5.055 4.120 -0.000 0.000 0.310 118 V C -0.046 176.107 176.094 0.099 0.000 1.181 118 V CA -0.889 61.331 62.300 -0.132 0.000 1.047 118 V CB 1.498 33.293 31.823 -0.047 0.000 1.068 118 V HN 0.632 nan 8.190 nan 0.000 0.441 119 G N 0.050 108.944 108.800 0.157 0.000 2.522 119 G HA2 0.505 4.465 3.960 -0.000 0.000 0.304 119 G HA3 0.505 4.465 3.960 -0.000 0.000 0.304 119 G C 0.038 175.045 174.900 0.179 0.000 1.210 119 G CA -0.443 44.847 45.100 0.316 0.000 0.960 119 G HN 0.937 nan 8.290 nan 0.000 0.497 120 K N -0.488 119.996 120.400 0.139 0.000 2.067 120 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 120 K C 2.110 178.752 176.600 0.070 0.000 1.048 120 K CA 1.083 57.408 56.287 0.063 0.000 0.954 120 K CB 0.137 32.629 32.500 -0.013 0.000 0.737 120 K HN 0.363 nan 8.250 nan 0.000 0.444 121 E N 0.556 120.814 120.200 0.098 0.000 2.285 121 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 121 E C 1.797 178.516 176.600 0.198 0.000 0.997 121 E CA 0.699 57.175 56.400 0.128 0.000 0.845 121 E CB -0.237 29.578 29.700 0.191 0.000 0.782 121 E HN 0.257 nan 8.360 nan 0.000 0.491 122 C N 0.284 119.722 119.300 0.230 0.000 2.435 122 C HA 0.068 4.528 4.460 -0.000 0.000 0.279 122 C C 2.530 177.642 174.990 0.203 0.000 1.321 122 C CA 0.752 59.908 59.018 0.230 0.000 1.752 122 C CB -0.859 26.995 27.740 0.190 0.000 1.959 122 C HN 0.469 nan 8.230 nan 0.000 0.500 123 A N -0.187 122.721 122.820 0.146 0.000 2.178 123 A HA -0.015 4.305 4.320 -0.000 0.000 0.211 123 A C 1.669 179.310 177.584 0.095 0.000 1.157 123 A CA 1.301 53.412 52.037 0.123 0.000 0.780 123 A CB -0.366 18.686 19.000 0.086 0.000 0.828 123 A HN 0.538 nan 8.150 nan 0.000 0.476 124 D N -0.356 120.091 120.400 0.077 0.000 2.162 124 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 124 D C 1.826 178.130 176.300 0.007 0.000 0.964 124 D CA 0.730 54.751 54.000 0.035 0.000 0.847 124 D CB -0.005 40.808 40.800 0.021 0.000 0.988 124 D HN 0.371 nan 8.370 nan 0.000 0.480 125 L N -0.802 120.426 121.223 0.009 0.000 1.961 125 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 125 L C 0.364 177.102 176.870 -0.221 0.000 1.075 125 L CA 0.790 55.553 54.840 -0.128 0.000 0.749 125 L CB -0.363 41.634 42.059 -0.104 0.000 0.890 125 L HN 0.092 nan 8.230 nan 0.000 0.433 126 W N 0.871 122.196 121.300 0.041 0.000 2.308 126 W HA 0.259 4.919 4.660 0.000 0.000 0.311 126 W C -1.456 175.077 176.519 0.024 0.000 1.088 126 W CA -1.521 55.842 57.345 0.030 0.000 1.309 126 W CB 0.332 29.809 29.460 0.029 0.000 1.229 126 W HN -0.019 nan 8.180 nan 0.000 0.427 127 P HA -0.009 nan 4.420 nan 0.000 0.241 127 P C 0.931 178.322 177.300 0.152 0.000 1.191 127 P CA 0.953 64.139 63.100 0.143 0.000 0.771 127 P CB 0.461 32.215 31.700 0.089 0.000 0.929 128 R N -0.402 120.229 120.500 0.219 0.000 2.112 128 R HA 0.067 4.407 4.340 -0.000 0.000 0.216 128 R C 2.092 178.440 176.300 0.080 0.000 1.080 128 R CA 0.771 56.954 56.100 0.139 0.000 0.996 128 R CB -0.614 29.773 30.300 0.146 0.000 0.902 128 R HN 0.040 nan 8.270 nan 0.000 0.449 129 V N 0.990 120.967 119.914 0.106 0.000 2.719 129 V HA -0.054 4.066 4.120 -0.000 0.000 0.252 129 V C 2.189 178.321 176.094 0.064 0.000 1.065 129 V CA 1.541 63.866 62.300 0.042 0.000 1.086 129 V CB -0.212 31.625 31.823 0.023 0.000 0.700 129 V HN 0.321 nan 8.190 nan 0.000 0.467 130 A N -0.245 122.635 122.820 0.101 0.000 2.121 130 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 130 A C 2.414 180.028 177.584 0.049 0.000 1.154 130 A CA 1.644 53.726 52.037 0.076 0.000 0.679 130 A CB -0.402 18.650 19.000 0.085 0.000 0.795 130 A HN 0.492 nan 8.150 nan 0.000 0.458 131 S N 0.464 116.190 115.700 0.044 0.000 2.343 131 S HA -0.119 4.351 4.470 -0.000 0.000 0.219 131 S C 0.776 175.387 174.600 0.018 0.000 1.033 131 S CA 1.499 59.716 58.200 0.029 0.000 1.014 131 S CB -0.309 62.907 63.200 0.026 0.000 0.915 131 S HN 0.776 nan 8.310 nan 0.000 0.435 132 N N 1.079 119.785 118.700 0.010 0.000 2.914 132 N HA 0.353 5.093 4.740 -0.000 0.000 0.304 132 N C -1.054 174.455 175.510 -0.002 0.000 1.727 132 N CA -0.151 52.900 53.050 0.002 0.000 0.986 132 N CB 1.163 39.647 38.487 -0.005 0.000 1.297 132 N HN 0.048 nan 8.380 nan 0.000 0.490 133 S N -0.693 115.010 115.700 0.005 0.000 2.634 133 S HA 0.491 4.961 4.470 -0.000 0.000 0.261 133 S C 1.226 175.822 174.600 -0.006 0.000 1.271 133 S CA -0.579 57.621 58.200 0.001 0.000 0.985 133 S CB 0.983 64.191 63.200 0.015 0.000 0.968 133 S HN 0.494 nan 8.310 nan 0.000 0.568 134 G N -0.194 108.598 108.800 -0.014 0.000 3.182 134 G HA2 0.405 4.365 3.960 -0.000 0.000 0.167 134 G HA3 0.405 4.365 3.960 -0.000 0.000 0.167 134 G C -0.674 174.225 174.900 -0.002 0.000 1.537 134 G CA -0.400 44.690 45.100 -0.016 0.000 1.046 134 G HN 0.570 nan 8.290 nan 0.000 0.580 135 V N 1.328 121.243 119.914 0.001 0.000 2.353 135 V HA 0.271 4.391 4.120 -0.000 0.000 0.264 135 V C 0.039 176.158 176.094 0.041 0.000 1.049 135 V CA -0.534 61.777 62.300 0.020 0.000 0.896 135 V CB 0.897 32.734 31.823 0.023 0.000 1.025 135 V HN 0.305 nan 8.190 nan 0.000 0.475 136 V N 6.964 126.903 119.914 0.042 0.000 2.439 136 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 136 V C 0.451 176.587 176.094 0.071 0.000 1.040 136 V CA 0.045 62.381 62.300 0.060 0.000 1.002 136 V CB 0.979 32.829 31.823 0.044 0.000 1.000 136 V HN 0.616 nan 8.190 nan 0.000 0.477 137 V N 0.000 119.983 119.914 0.114 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.358 62.300 0.097 0.000 1.235 137 V CB 0.000 31.915 31.823 0.153 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556