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 2qow_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.321 175.510 -0.315 0.000 1.280 3 N CA 0.000 52.914 53.050 -0.227 0.000 0.885 3 N CB 0.000 38.403 38.487 -0.139 0.000 1.341 4 Q N 0.807 120.525 119.800 -0.136 0.000 2.557 4 Q HA -0.050 4.290 4.340 0.000 0.000 0.316 4 Q C -0.717 175.300 176.000 0.028 0.000 1.130 4 Q CA 1.049 56.846 55.803 -0.010 0.000 1.065 4 Q CB -0.211 28.521 28.738 -0.010 0.000 1.014 4 Q HN 0.371 nan 8.270 nan 0.000 0.397 5 Y N 1.619 122.051 120.300 0.220 0.000 2.378 5 Y HA 0.377 4.927 4.550 0.000 0.000 0.351 5 Y C -0.083 176.031 175.900 0.356 0.000 1.351 5 Y CA -0.428 57.810 58.100 0.231 0.000 1.616 5 Y CB 0.789 39.327 38.460 0.130 0.000 1.622 5 Y HN 0.594 nan 8.280 nan 0.000 0.568 6 Y N -1.192 119.282 120.300 0.291 0.000 2.677 6 Y HA 0.606 5.156 4.550 0.000 0.000 0.334 6 Y C -1.127 174.741 175.900 -0.053 0.000 1.196 6 Y CA -0.908 57.198 58.100 0.010 0.000 1.059 6 Y CB 1.694 40.156 38.460 0.004 0.000 1.315 6 Y HN 0.630 nan 8.280 nan 0.000 0.455 7 G N 1.138 109.056 108.800 -1.470 0.000 2.733 7 G HA2 0.426 4.386 3.960 0.000 0.000 0.297 7 G HA3 0.426 4.386 3.960 0.000 0.000 0.297 7 G C 0.080 174.177 174.900 -1.339 0.000 1.422 7 G CA -0.220 44.211 45.100 -1.116 0.000 0.942 7 G HN 1.043 nan 8.290 nan 0.000 0.510 8 T N -0.389 113.716 114.554 -0.747 0.000 2.380 8 T HA 0.164 4.514 4.350 0.000 0.000 0.239 8 T C 1.792 176.339 174.700 -0.254 0.000 1.367 8 T CA 1.809 63.700 62.100 -0.348 0.000 1.235 8 T CB -0.938 67.826 68.868 -0.173 0.000 0.864 8 T HN 2.579 nan 8.240 nan 0.000 0.396 9 G N 2.135 110.798 108.800 -0.229 0.000 2.638 9 G HA2 -0.052 3.908 3.960 0.000 0.000 0.269 9 G HA3 -0.052 3.908 3.960 0.000 0.000 0.269 9 G C -0.194 174.814 174.900 0.180 0.000 1.141 9 G CA -0.006 45.099 45.100 0.007 0.000 1.081 9 G HN 1.086 nan 8.290 nan 0.000 0.527 10 R N -1.138 119.565 120.500 0.340 0.000 2.584 10 R HA 0.888 5.228 4.340 0.000 0.000 0.276 10 R C -0.575 175.651 176.300 -0.124 0.000 1.046 10 R CA -1.019 55.133 56.100 0.087 0.000 0.906 10 R CB 1.569 31.916 30.300 0.079 0.000 1.215 10 R HN 1.079 nan 8.270 nan 0.000 0.449 11 R N 1.163 121.615 120.500 -0.080 0.000 2.725 11 R HA 0.268 4.608 4.340 0.000 0.000 0.254 11 R C -1.415 174.853 176.300 -0.053 0.000 1.076 11 R CA -0.934 55.094 56.100 -0.120 0.000 0.940 11 R CB 0.869 31.083 30.300 -0.144 0.000 1.260 11 R HN 0.768 nan 8.270 nan 0.000 0.466 12 K N 2.425 122.794 120.400 -0.051 0.000 3.311 12 K HA -0.242 4.078 4.320 0.000 0.000 0.270 12 K C -0.787 175.806 176.600 -0.011 0.000 0.927 12 K CA 1.245 57.516 56.287 -0.027 0.000 0.706 12 K CB -1.694 30.792 32.500 -0.024 0.000 1.418 12 K HN 0.989 nan 8.250 nan 0.000 0.459 13 S N -2.148 113.546 115.700 -0.009 0.000 3.748 13 S HA -0.173 4.297 4.470 0.000 0.000 0.329 13 S C -0.125 174.484 174.600 0.015 0.000 1.104 13 S CA 0.981 59.184 58.200 0.004 0.000 0.954 13 S CB -1.189 62.015 63.200 0.007 0.000 0.910 13 S HN 0.522 nan 8.310 nan 0.000 0.494 14 S N 0.974 116.683 115.700 0.016 0.000 2.525 14 S HA 0.767 5.237 4.470 0.000 0.000 0.290 14 S C 0.226 174.851 174.600 0.042 0.000 1.152 14 S CA -0.095 58.126 58.200 0.035 0.000 1.072 14 S CB 1.809 65.032 63.200 0.038 0.000 1.027 14 S HN 0.911 nan 8.310 nan 0.000 0.500 15 A N 2.055 124.905 122.820 0.050 0.000 2.536 15 A HA 0.757 5.077 4.320 0.000 0.000 0.329 15 A C -0.257 177.353 177.584 0.043 0.000 1.321 15 A CA -0.591 51.473 52.037 0.046 0.000 0.804 15 A CB 0.042 19.065 19.000 0.038 0.000 1.126 15 A HN 0.947 nan 8.150 nan 0.000 0.480 16 A N 2.566 125.410 122.820 0.039 0.000 2.454 16 A HA 0.904 5.224 4.320 0.000 0.000 0.302 16 A C -0.066 177.496 177.584 -0.038 0.000 1.079 16 A CA -0.738 51.305 52.037 0.010 0.000 0.731 16 A CB 1.343 20.364 19.000 0.035 0.000 1.299 16 A HN 0.764 nan 8.150 nan 0.000 0.413 17 R N -0.455 119.986 120.500 -0.099 0.000 2.943 17 R HA 0.840 5.180 4.340 0.000 0.000 0.246 17 R C -1.377 174.726 176.300 -0.328 0.000 1.201 17 R CA -0.847 55.141 56.100 -0.188 0.000 1.056 17 R CB 2.066 32.264 30.300 -0.171 0.000 1.243 17 R HN 0.488 nan 8.270 nan 0.000 0.498 18 V N 0.820 120.410 119.914 -0.539 0.000 2.932 18 V HA 0.478 4.598 4.120 0.000 0.000 0.307 18 V C -1.489 174.324 176.094 -0.469 0.000 1.147 18 V CA -0.786 61.268 62.300 -0.410 0.000 0.951 18 V CB 2.098 33.697 31.823 -0.374 0.000 1.031 18 V HN 0.573 nan 8.190 nan 0.000 0.426 19 F N 3.537 123.570 119.950 0.139 0.000 2.931 19 F HA 0.569 5.096 4.527 0.000 0.000 0.375 19 F C -0.198 175.700 175.800 0.164 0.000 1.243 19 F CA -0.642 57.483 58.000 0.208 0.000 1.206 19 F CB 1.051 40.220 39.000 0.281 0.000 1.643 19 F HN 0.246 nan 8.300 nan 0.000 0.593 20 I N 2.789 123.549 120.570 0.316 0.000 2.754 20 I HA 0.196 4.366 4.170 0.000 0.000 0.285 20 I C 0.057 176.315 176.117 0.236 0.000 1.166 20 I CA -0.027 61.408 61.300 0.225 0.000 1.417 20 I CB 0.529 38.631 38.000 0.169 0.000 1.382 20 I HN 0.441 nan 8.210 nan 0.000 0.588 21 K N 7.153 127.634 120.400 0.135 0.000 2.579 21 K HA 0.352 4.672 4.320 0.000 0.000 0.257 21 K C -2.995 173.628 176.600 0.039 0.000 0.950 21 K CA -1.284 55.055 56.287 0.086 0.000 0.862 21 K CB 2.097 34.634 32.500 0.062 0.000 1.317 21 K HN 0.202 nan 8.250 nan 0.000 0.436 22 P HA 0.205 nan 4.420 nan 0.000 0.272 22 P C -0.277 177.027 177.300 0.008 0.000 1.230 22 P CA 0.577 63.683 63.100 0.010 0.000 0.788 22 P CB 0.745 32.457 31.700 0.020 0.000 0.949 23 G N 1.029 109.832 108.800 0.004 0.000 2.768 23 G HA2 -0.079 3.881 3.960 0.000 0.000 0.666 23 G HA3 -0.079 3.881 3.960 0.000 0.000 0.666 23 G C 0.018 174.919 174.900 0.002 0.000 1.162 23 G CA -0.056 45.046 45.100 0.003 0.000 1.226 23 G HN 0.911 nan 8.290 nan 0.000 0.535 24 N N -0.332 118.370 118.700 0.003 0.000 1.258 24 N HA -0.162 4.579 4.740 0.000 0.000 0.141 24 N C 1.124 176.637 175.510 0.005 0.000 0.811 24 N CA 3.274 56.326 53.050 0.004 0.000 0.960 24 N CB -0.973 37.516 38.487 0.003 0.000 1.205 24 N HN 2.323 nan 8.380 nan 0.000 0.527 25 G N 0.855 109.660 108.800 0.009 0.000 5.005 25 G HA2 0.081 4.041 3.960 0.000 0.000 0.222 25 G HA3 0.081 4.041 3.960 0.000 0.000 0.222 25 G C -0.475 174.440 174.900 0.025 0.000 1.437 25 G CA 0.259 45.368 45.100 0.015 0.000 0.894 25 G HN 0.600 nan 8.290 nan 0.000 0.394 26 K N 1.892 122.307 120.400 0.025 0.000 2.253 26 K HA 0.124 4.444 4.320 0.000 0.000 0.273 26 K C 0.477 177.110 176.600 0.056 0.000 1.118 26 K CA -0.293 56.013 56.287 0.032 0.000 1.100 26 K CB -0.247 32.264 32.500 0.019 0.000 0.932 26 K HN 0.286 nan 8.250 nan 0.000 0.433 27 I N 3.272 123.879 120.570 0.062 0.000 2.421 27 I HA 0.124 4.294 4.170 0.000 0.000 0.291 27 I C -0.291 175.891 176.117 0.108 0.000 1.089 27 I CA -0.398 60.954 61.300 0.086 0.000 1.354 27 I CB 0.683 38.728 38.000 0.075 0.000 1.413 27 I HN -0.015 nan 8.210 nan 0.000 0.513 28 V N 6.804 126.807 119.914 0.147 0.000 2.914 28 V HA 0.627 4.747 4.120 0.000 0.000 0.314 28 V C -0.052 176.146 176.094 0.172 0.000 1.084 28 V CA -0.689 61.708 62.300 0.161 0.000 0.963 28 V CB 2.354 34.289 31.823 0.186 0.000 1.025 28 V HN 0.589 nan 8.190 nan 0.000 0.432 29 I N 2.072 122.686 120.570 0.074 0.000 2.586 29 I HA 0.412 4.582 4.170 0.000 0.000 0.288 29 I C 0.192 176.178 176.117 -0.219 0.000 1.147 29 I CA -0.416 60.852 61.300 -0.052 0.000 1.047 29 I CB 1.717 39.725 38.000 0.014 0.000 1.244 29 I HN 0.851 nan 8.210 nan 0.000 0.429 30 N N 5.355 123.916 118.700 -0.231 0.000 2.714 30 N HA -0.233 4.507 4.740 0.000 0.000 0.253 30 N C 0.598 176.032 175.510 -0.126 0.000 1.024 30 N CA 0.804 53.719 53.050 -0.225 0.000 0.726 30 N CB -0.203 38.066 38.487 -0.364 0.000 0.908 30 N HN 0.875 nan 8.380 nan 0.000 0.542 31 Q N -2.987 116.848 119.800 0.059 0.000 2.223 31 Q HA -0.297 4.043 4.340 0.000 0.000 0.150 31 Q C -0.580 175.421 176.000 0.002 0.000 0.715 31 Q CA 1.957 57.802 55.803 0.070 0.000 1.376 31 Q CB -0.545 28.206 28.738 0.022 0.000 1.373 31 Q HN 0.605 nan 8.270 nan 0.000 0.940 32 R N 1.601 122.048 120.500 -0.089 0.000 2.312 32 R HA 0.441 4.781 4.340 0.000 0.000 0.311 32 R C 0.304 176.588 176.300 -0.028 0.000 1.004 32 R CA 0.289 56.337 56.100 -0.087 0.000 0.902 32 R CB 1.347 31.533 30.300 -0.190 0.000 1.073 32 R HN 0.217 nan 8.270 nan 0.000 0.457 33 S N 2.224 117.938 115.700 0.024 0.000 2.596 33 S HA -0.010 4.460 4.470 0.000 0.000 0.260 33 S C 1.210 175.868 174.600 0.097 0.000 1.336 33 S CA -0.750 57.486 58.200 0.061 0.000 0.993 33 S CB 0.649 63.880 63.200 0.052 0.000 0.923 33 S HN 0.620 nan 8.310 nan 0.000 0.567 34 L N 0.810 122.105 121.223 0.119 0.000 1.943 34 L HA -0.013 4.327 4.340 0.000 0.000 0.215 34 L C 2.223 179.183 176.870 0.150 0.000 1.074 34 L CA 2.110 57.050 54.840 0.167 0.000 0.759 34 L CB -1.620 40.526 42.059 0.145 0.000 0.888 34 L HN 0.750 nan 8.230 nan 0.000 0.433 35 E N -0.458 119.805 120.200 0.104 0.000 2.396 35 E HA -0.245 4.105 4.350 0.000 0.000 0.200 35 E C 2.045 178.687 176.600 0.071 0.000 1.023 35 E CA 1.215 57.665 56.400 0.083 0.000 0.857 35 E CB -0.236 29.499 29.700 0.059 0.000 0.775 35 E HN 0.792 nan 8.360 nan 0.000 0.525 36 Q N -1.578 118.266 119.800 0.073 0.000 2.200 36 Q HA -0.084 4.256 4.340 0.000 0.000 0.197 36 Q C 1.679 177.720 176.000 0.068 0.000 0.953 36 Q CA 0.381 56.219 55.803 0.058 0.000 0.851 36 Q CB -0.158 28.608 28.738 0.047 0.000 0.938 36 Q HN 0.306 nan 8.270 nan 0.000 0.488 37 Y N -0.365 119.853 120.300 -0.137 0.000 2.231 37 Y HA 0.103 4.653 4.550 0.000 0.000 0.294 37 Y C 0.169 175.790 175.900 -0.465 0.000 1.120 37 Y CA 0.734 58.618 58.100 -0.360 0.000 1.141 37 Y CB 0.447 38.620 38.460 -0.478 0.000 1.022 37 Y HN 0.101 nan 8.280 nan 0.000 0.523 38 F N 0.294 120.252 119.950 0.013 0.000 2.761 38 F HA 0.399 4.926 4.527 0.000 0.000 0.367 38 F C 0.710 176.498 175.800 -0.020 0.000 1.386 38 F CA -0.716 57.236 58.000 -0.081 0.000 1.177 38 F CB 0.295 39.241 39.000 -0.090 0.000 1.092 38 F HN -0.063 nan 8.300 nan 0.000 0.517 39 G N 0.175 109.056 108.800 0.134 0.000 2.353 39 G HA2 0.469 4.429 3.960 0.000 0.000 0.284 39 G HA3 0.469 4.429 3.960 0.000 0.000 0.284 39 G C 0.569 175.510 174.900 0.068 0.000 1.172 39 G CA -0.002 45.152 45.100 0.091 0.000 0.854 39 G HN 0.624 nan 8.290 nan 0.000 0.485 40 R N 0.170 120.701 120.500 0.053 0.000 2.248 40 R HA -0.181 4.159 4.340 0.000 0.000 0.154 40 R C 0.652 176.969 176.300 0.028 0.000 0.881 40 R CA 2.007 58.127 56.100 0.034 0.000 1.877 40 R CB -1.219 29.098 30.300 0.028 0.000 0.832 40 R HN 0.706 nan 8.270 nan 0.000 0.665 41 E N 0.804 121.029 120.200 0.041 0.000 2.465 41 E HA -0.084 4.266 4.350 0.000 0.000 0.260 41 E C 1.149 177.743 176.600 -0.010 0.000 0.980 41 E CA 0.736 57.150 56.400 0.023 0.000 0.927 41 E CB 0.847 30.578 29.700 0.053 0.000 0.934 41 E HN 0.267 nan 8.360 nan 0.000 0.459 42 T N 2.974 117.510 114.554 -0.030 0.000 2.701 42 T HA -0.368 3.982 4.350 0.000 0.000 0.265 42 T C 1.794 176.440 174.700 -0.090 0.000 1.032 42 T CA 2.146 64.216 62.100 -0.049 0.000 1.158 42 T CB -0.182 68.655 68.868 -0.051 0.000 0.854 42 T HN 0.609 nan 8.240 nan 0.000 0.463 43 A N 2.918 125.643 122.820 -0.159 0.000 1.929 43 A HA -0.332 3.989 4.320 0.000 0.000 0.221 43 A C 2.315 179.766 177.584 -0.221 0.000 1.211 43 A CA 3.160 55.010 52.037 -0.312 0.000 0.657 43 A CB -1.070 17.524 19.000 -0.678 0.000 0.827 43 A HN 0.922 nan 8.150 nan 0.000 0.462 44 R N -0.070 120.372 120.500 -0.096 0.000 2.115 44 R HA -0.226 4.114 4.340 0.000 0.000 0.239 44 R C 2.194 178.471 176.300 -0.037 0.000 1.133 44 R CA 2.194 58.283 56.100 -0.018 0.000 0.935 44 R CB -1.037 29.286 30.300 0.040 0.000 0.853 44 R HN 0.675 nan 8.270 nan 0.000 0.433 45 M N 1.681 121.260 119.600 -0.036 0.000 2.539 45 M HA -0.015 4.465 4.480 0.000 0.000 0.261 45 M C 1.939 178.212 176.300 -0.046 0.000 1.069 45 M CA 1.841 57.123 55.300 -0.031 0.000 1.081 45 M CB -0.310 32.278 32.600 -0.019 0.000 1.412 45 M HN 0.251 nan 8.290 nan 0.000 0.482 46 V N -1.097 118.771 119.914 -0.076 0.000 2.825 46 V HA 0.003 4.123 4.120 0.000 0.000 0.246 46 V C 2.125 178.152 176.094 -0.112 0.000 1.068 46 V CA 0.734 62.984 62.300 -0.084 0.000 1.088 46 V CB -0.469 31.291 31.823 -0.105 0.000 0.733 46 V HN 0.250 nan 8.190 nan 0.000 0.468 47 V N 1.362 121.202 119.914 -0.122 0.000 2.515 47 V HA -0.092 4.028 4.120 0.000 0.000 0.250 47 V C 2.826 178.855 176.094 -0.108 0.000 1.058 47 V CA 2.375 64.609 62.300 -0.111 0.000 1.064 47 V CB -1.010 30.775 31.823 -0.063 0.000 0.675 47 V HN 0.526 nan 8.190 nan 0.000 0.461 48 R N -0.305 120.144 120.500 -0.085 0.000 2.307 48 R HA -0.026 4.314 4.340 0.000 0.000 0.199 48 R C 2.220 178.443 176.300 -0.128 0.000 1.000 48 R CA 0.308 56.358 56.100 -0.083 0.000 1.023 48 R CB -0.286 29.989 30.300 -0.042 0.000 0.908 48 R HN 0.588 nan 8.270 nan 0.000 0.473 49 Q N 1.048 120.752 119.800 -0.160 0.000 2.082 49 Q HA -0.189 4.151 4.340 0.000 0.000 0.211 49 Q C -0.672 175.063 176.000 -0.441 0.000 1.002 49 Q CA 2.039 57.718 55.803 -0.208 0.000 0.868 49 Q CB -0.931 27.693 28.738 -0.190 0.000 0.931 49 Q HN 0.345 nan 8.270 nan 0.000 0.414 50 P HA -0.140 nan 4.420 nan 0.000 0.222 50 P C 1.083 178.218 177.300 -0.275 0.000 1.147 50 P CA 1.251 63.933 63.100 -0.698 0.000 0.790 50 P CB -0.024 31.339 31.700 -0.562 0.000 0.780 51 L N -0.284 120.824 121.223 -0.191 0.000 2.307 51 L HA 0.065 4.405 4.340 0.000 0.000 0.211 51 L C 2.404 179.244 176.870 -0.049 0.000 1.099 51 L CA 0.649 55.431 54.840 -0.097 0.000 0.816 51 L CB -0.900 41.112 42.059 -0.078 0.000 0.952 51 L HN -0.132 nan 8.230 nan 0.000 0.455 52 E N 0.538 120.710 120.200 -0.047 0.000 2.455 52 E HA -0.146 4.204 4.350 0.000 0.000 0.202 52 E C 1.213 177.834 176.600 0.035 0.000 1.045 52 E CA 0.800 57.201 56.400 0.002 0.000 0.872 52 E CB 0.210 29.921 29.700 0.019 0.000 0.792 52 E HN 0.369 nan 8.360 nan 0.000 0.542 53 L N -0.235 121.013 121.223 0.042 0.000 3.135 53 L HA 0.067 4.407 4.340 0.000 0.000 0.279 53 L C 1.299 178.199 176.870 0.050 0.000 1.200 53 L CA 0.401 55.284 54.840 0.072 0.000 1.016 53 L CB 1.041 43.190 42.059 0.151 0.000 1.391 53 L HN -0.017 nan 8.230 nan 0.000 0.588 54 V N -4.915 115.011 119.914 0.019 0.000 3.426 54 V HA 0.394 4.514 4.120 0.000 0.000 0.279 54 V C -0.271 175.822 176.094 -0.001 0.000 1.544 54 V CA -0.380 61.928 62.300 0.013 0.000 1.017 54 V CB 0.716 32.534 31.823 -0.007 0.000 0.821 54 V HN 0.305 nan 8.190 nan 0.000 0.432 55 D N 0.983 121.379 120.400 -0.007 0.000 10.770 55 D HA -0.071 4.569 4.640 0.000 0.000 0.340 55 D C -0.543 175.745 176.300 -0.021 0.000 3.132 55 D CA 1.338 55.334 54.000 -0.008 0.000 2.696 55 D CB -0.712 40.090 40.800 0.003 0.000 1.209 55 D HN 0.853 nan 8.370 nan 0.000 0.941 56 M N -2.388 117.203 119.600 -0.015 0.000 3.690 56 M HA 0.569 5.049 4.480 0.000 0.000 0.439 56 M C 0.443 176.741 176.300 -0.004 0.000 1.893 56 M CA -0.149 55.141 55.300 -0.016 0.000 0.849 56 M CB 0.728 33.314 32.600 -0.022 0.000 2.989 56 M HN 0.554 nan 8.290 nan 0.000 0.486 57 V N -0.787 119.127 119.914 0.001 0.000 0.922 57 V HA -0.331 3.789 4.120 0.000 0.000 0.044 57 V C 1.267 177.364 176.094 0.006 0.000 2.417 57 V CA 2.479 64.784 62.300 0.007 0.000 3.362 57 V CB -2.194 29.634 31.823 0.008 0.000 1.327 57 V HN 1.047 nan 8.190 nan 0.000 1.064 58 E N -2.011 118.191 120.200 0.002 0.000 2.583 58 E HA 0.136 4.486 4.350 0.000 0.000 0.204 58 E C 1.735 178.335 176.600 0.001 0.000 0.860 58 E CA 0.121 56.523 56.400 0.003 0.000 1.473 58 E CB 0.091 29.794 29.700 0.005 0.000 1.469 58 E HN 0.442 nan 8.360 nan 0.000 0.788 59 K N 1.107 121.504 120.400 -0.004 0.000 1.965 59 K HA 0.036 4.356 4.320 0.000 0.000 0.214 59 K C 0.546 177.135 176.600 -0.019 0.000 1.042 59 K CA 1.224 57.504 56.287 -0.012 0.000 0.950 59 K CB -0.016 32.471 32.500 -0.022 0.000 0.733 59 K HN 0.151 nan 8.250 nan 0.000 0.441 60 L N 0.246 121.453 121.223 -0.026 0.000 2.565 60 L HA 0.341 4.681 4.340 0.000 0.000 0.261 60 L C -0.996 175.872 176.870 -0.003 0.000 0.932 60 L CA -1.321 53.506 54.840 -0.021 0.000 0.878 60 L CB 1.458 43.485 42.059 -0.054 0.000 1.333 60 L HN 0.102 nan 8.230 nan 0.000 0.409 61 D N 3.013 123.425 120.400 0.020 0.000 2.354 61 D HA 0.592 5.232 4.640 0.000 0.000 0.247 61 D C -0.682 175.666 176.300 0.080 0.000 1.138 61 D CA -0.323 53.702 54.000 0.043 0.000 0.958 61 D CB 1.795 42.620 40.800 0.041 0.000 1.144 61 D HN 0.373 nan 8.370 nan 0.000 0.458 62 L N -0.642 120.648 121.223 0.112 0.000 2.350 62 L HA 0.376 4.717 4.340 0.000 0.000 0.260 62 L C -0.969 176.074 176.870 0.289 0.000 1.015 62 L CA -1.096 53.849 54.840 0.177 0.000 0.821 62 L CB 0.464 42.582 42.059 0.098 0.000 1.370 62 L HN 0.523 nan 8.230 nan 0.000 0.416 63 Y N 2.164 122.599 120.300 0.224 0.000 2.426 63 Y HA 0.645 5.195 4.550 0.000 0.000 0.325 63 Y C -0.736 175.322 175.900 0.264 0.000 0.989 63 Y CA -1.229 57.032 58.100 0.268 0.000 1.284 63 Y CB 0.863 39.534 38.460 0.351 0.000 1.104 63 Y HN 0.456 nan 8.280 nan 0.000 0.481 64 I N 3.961 124.510 120.570 -0.035 0.000 2.488 64 I HA 0.426 4.596 4.170 0.000 0.000 0.299 64 I C 0.149 176.088 176.117 -0.295 0.000 0.984 64 I CA -0.213 60.996 61.300 -0.152 0.000 1.250 64 I CB 1.867 39.847 38.000 -0.033 0.000 1.389 64 I HN 0.559 nan 8.210 nan 0.000 0.488 65 T N 3.628 118.045 114.554 -0.228 0.000 3.401 65 T HA 0.344 4.694 4.350 0.000 0.000 0.341 65 T C -0.428 174.221 174.700 -0.086 0.000 1.674 65 T CA -0.408 61.573 62.100 -0.198 0.000 1.600 65 T CB 0.328 69.098 68.868 -0.163 0.000 0.974 65 T HN 0.320 nan 8.240 nan 0.000 0.672 66 V N 3.234 123.121 119.914 -0.045 0.000 2.509 66 V HA 0.759 4.879 4.120 0.000 0.000 0.284 66 V C -1.160 174.966 176.094 0.054 0.000 1.047 66 V CA -0.457 61.873 62.300 0.050 0.000 0.952 66 V CB 0.858 32.790 31.823 0.182 0.000 0.988 66 V HN 0.880 nan 8.190 nan 0.000 0.469 67 K N 3.640 124.082 120.400 0.070 0.000 2.709 67 K HA 0.637 4.957 4.320 0.000 0.000 0.288 67 K C -0.701 175.936 176.600 0.062 0.000 1.362 67 K CA 0.212 56.540 56.287 0.068 0.000 1.002 67 K CB 0.542 33.057 32.500 0.024 0.000 1.407 67 K HN 1.176 nan 8.250 nan 0.000 0.526 68 G N -0.261 108.585 108.800 0.077 0.000 2.433 68 G HA2 0.562 4.522 3.960 0.000 0.000 0.306 68 G HA3 0.562 4.522 3.960 0.000 0.000 0.306 68 G C 0.224 175.158 174.900 0.057 0.000 1.627 68 G CA 0.251 45.385 45.100 0.057 0.000 0.893 68 G HN 1.287 nan 8.290 nan 0.000 0.648 69 G N 0.247 109.073 108.800 0.043 0.000 2.866 69 G HA2 0.489 4.449 3.960 0.000 0.000 0.274 69 G HA3 0.489 4.449 3.960 0.000 0.000 0.274 69 G C 1.008 175.931 174.900 0.039 0.000 1.413 69 G CA 1.346 46.466 45.100 0.034 0.000 0.997 69 G HN 2.686 nan 8.290 nan 0.000 0.559 70 G N -2.115 106.712 108.800 0.045 0.000 2.634 70 G HA2 0.647 4.607 3.960 0.000 0.000 0.309 70 G HA3 0.647 4.607 3.960 0.000 0.000 0.309 70 G C 0.518 175.453 174.900 0.057 0.000 1.299 70 G CA 0.387 45.515 45.100 0.046 0.000 0.798 70 G HN 0.907 nan 8.290 nan 0.000 0.490 71 I N 1.246 121.841 120.570 0.042 0.000 2.058 71 I HA -0.153 4.018 4.170 0.000 0.000 0.235 71 I C 3.264 179.330 176.117 -0.086 0.000 1.053 71 I CA 2.730 64.042 61.300 0.020 0.000 1.313 71 I CB -0.749 37.251 38.000 -0.000 0.000 1.039 71 I HN 0.595 nan 8.210 nan 0.000 0.396 72 S N 0.379 116.031 115.700 -0.080 0.000 2.380 72 S HA -0.216 4.254 4.470 0.000 0.000 0.229 72 S C 2.248 176.803 174.600 -0.075 0.000 1.043 72 S CA 1.374 59.517 58.200 -0.095 0.000 1.038 72 S CB -1.771 61.393 63.200 -0.059 0.000 0.872 72 S HN 0.515 nan 8.310 nan 0.000 0.456 73 G N 0.901 109.680 108.800 -0.034 0.000 2.402 73 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 73 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 73 G C 1.422 176.324 174.900 0.004 0.000 1.162 73 G CA 0.858 45.949 45.100 -0.014 0.000 0.777 73 G HN 0.529 nan 8.290 nan 0.000 0.539 74 Q N 0.337 120.158 119.800 0.035 0.000 1.967 74 Q HA -0.091 4.249 4.340 0.000 0.000 0.210 74 Q C 2.926 178.949 176.000 0.037 0.000 1.005 74 Q CA 2.505 58.381 55.803 0.121 0.000 0.862 74 Q CB -0.509 28.418 28.738 0.314 0.000 0.939 74 Q HN 0.400 nan 8.270 nan 0.000 0.417 75 A N -0.164 122.549 122.820 -0.178 0.000 1.883 75 A HA -0.146 4.174 4.320 0.000 0.000 0.217 75 A C 2.273 179.790 177.584 -0.112 0.000 1.186 75 A CA 1.879 53.767 52.037 -0.249 0.000 0.624 75 A CB -1.596 17.117 19.000 -0.480 0.000 0.822 75 A HN 0.595 nan 8.150 nan 0.000 0.444 76 G N -0.443 108.302 108.800 -0.091 0.000 2.491 76 G HA2 -0.093 3.867 3.960 0.000 0.000 0.218 76 G HA3 -0.093 3.867 3.960 0.000 0.000 0.218 76 G C 1.796 176.705 174.900 0.015 0.000 1.180 76 G CA 1.875 46.952 45.100 -0.038 0.000 0.774 76 G HN 0.910 nan 8.290 nan 0.000 0.562 77 A N 0.665 123.504 122.820 0.031 0.000 1.908 77 A HA 0.003 4.323 4.320 0.000 0.000 0.218 77 A C 2.433 180.088 177.584 0.119 0.000 1.181 77 A CA 1.449 53.552 52.037 0.110 0.000 0.627 77 A CB -0.378 18.674 19.000 0.087 0.000 0.818 77 A HN 0.414 nan 8.150 nan 0.000 0.445 78 I N -1.041 119.552 120.570 0.038 0.000 2.208 78 I HA -0.279 3.891 4.170 0.000 0.000 0.245 78 I C 2.739 178.814 176.117 -0.071 0.000 1.097 78 I CA 1.708 63.000 61.300 -0.014 0.000 1.363 78 I CB -0.375 37.634 38.000 0.016 0.000 1.051 78 I HN 0.391 nan 8.210 nan 0.000 0.413 79 R N 0.652 121.113 120.500 -0.065 0.000 2.080 79 R HA -0.279 4.061 4.340 0.000 0.000 0.236 79 R C 2.545 178.785 176.300 -0.100 0.000 1.137 79 R CA 2.446 58.469 56.100 -0.129 0.000 0.943 79 R CB -0.566 29.662 30.300 -0.120 0.000 0.846 79 R HN 0.499 nan 8.270 nan 0.000 0.431 80 H N -0.965 118.055 119.070 -0.084 0.000 2.387 80 H HA -0.029 4.527 4.556 0.000 0.000 0.299 80 H C 1.722 176.996 175.328 -0.091 0.000 1.099 80 H CA 2.171 58.187 56.048 -0.054 0.000 1.315 80 H CB -0.531 29.212 29.762 -0.033 0.000 1.380 80 H HN 0.353 nan 8.280 nan 0.000 0.513 81 G N 0.453 108.940 108.800 -0.521 0.000 2.426 81 G HA2 -0.058 3.902 3.960 0.000 0.000 0.214 81 G HA3 -0.058 3.902 3.960 0.000 0.000 0.214 81 G C 1.825 176.479 174.900 -0.410 0.000 1.156 81 G CA 0.581 45.324 45.100 -0.595 0.000 0.802 81 G HN 0.451 nan 8.290 nan 0.000 0.534 82 I N 0.853 121.254 120.570 -0.281 0.000 2.099 82 I HA -0.228 3.942 4.170 0.000 0.000 0.239 82 I C 3.022 179.009 176.117 -0.218 0.000 1.066 82 I CA 1.792 62.957 61.300 -0.226 0.000 1.324 82 I CB -0.406 37.483 38.000 -0.184 0.000 1.037 82 I HN 0.239 nan 8.210 nan 0.000 0.401 83 T N 0.409 114.839 114.554 -0.208 0.000 2.822 83 T HA -0.209 4.141 4.350 0.000 0.000 0.270 83 T C 2.074 176.695 174.700 -0.132 0.000 1.064 83 T CA 1.302 63.317 62.100 -0.142 0.000 1.131 83 T CB -0.133 68.694 68.868 -0.070 0.000 0.858 83 T HN 0.153 nan 8.240 nan 0.000 0.483 84 R N 0.729 121.107 120.500 -0.205 0.000 2.082 84 R HA 0.016 4.356 4.340 0.000 0.000 0.234 84 R C 2.830 179.039 176.300 -0.153 0.000 1.136 84 R CA 1.642 57.625 56.100 -0.195 0.000 0.935 84 R CB -1.432 28.680 30.300 -0.314 0.000 0.842 84 R HN 0.535 nan 8.270 nan 0.000 0.430 85 A N 1.159 123.866 122.820 -0.189 0.000 1.927 85 A HA -0.191 4.129 4.320 0.000 0.000 0.220 85 A C 2.234 179.666 177.584 -0.253 0.000 1.185 85 A CA 1.516 53.454 52.037 -0.165 0.000 0.639 85 A CB -0.585 18.340 19.000 -0.125 0.000 0.820 85 A HN 0.177 nan 8.150 nan 0.000 0.451 86 L N -1.113 120.007 121.223 -0.171 0.000 2.127 86 L HA -0.183 4.157 4.340 0.000 0.000 0.211 86 L C 2.632 179.512 176.870 0.018 0.000 1.089 86 L CA 2.201 57.014 54.840 -0.044 0.000 0.757 86 L CB -0.702 41.347 42.059 -0.018 0.000 0.899 86 L HN 0.593 nan 8.230 nan 0.000 0.434 87 M N -0.175 119.402 119.600 -0.039 0.000 2.064 87 M HA -0.203 4.277 4.480 0.000 0.000 0.260 87 M C 2.176 178.457 176.300 -0.033 0.000 1.073 87 M CA 1.906 57.189 55.300 -0.029 0.000 1.124 87 M CB -0.264 32.323 32.600 -0.020 0.000 1.326 87 M HN 0.426 nan 8.290 nan 0.000 0.410 88 E N -0.763 119.429 120.200 -0.013 0.000 2.401 88 E HA -0.254 4.096 4.350 0.000 0.000 0.199 88 E C 1.560 178.215 176.600 0.092 0.000 1.023 88 E CA 1.238 57.679 56.400 0.069 0.000 0.859 88 E CB -0.679 29.117 29.700 0.160 0.000 0.780 88 E HN 0.787 nan 8.360 nan 0.000 0.523 89 Y N 1.592 121.713 120.300 -0.298 0.000 2.266 89 Y HA 0.117 4.667 4.550 0.000 0.000 0.294 89 Y C 0.291 176.131 175.900 -0.101 0.000 1.127 89 Y CA 0.947 58.787 58.100 -0.433 0.000 1.140 89 Y CB 0.547 38.413 38.460 -0.991 0.000 1.071 89 Y HN -0.069 nan 8.280 nan 0.000 0.525 90 D N 0.833 120.902 120.400 -0.552 0.000 2.363 90 D HA 0.125 4.765 4.640 0.000 0.000 0.258 90 D C -0.447 175.731 176.300 -0.203 0.000 1.259 90 D CA -0.175 53.501 54.000 -0.539 0.000 0.921 90 D CB 0.435 40.803 40.800 -0.720 0.000 1.201 90 D HN 0.244 nan 8.370 nan 0.000 0.524 91 E N 0.914 121.035 120.200 -0.132 0.000 2.453 91 E HA -0.075 4.275 4.350 0.000 0.000 0.207 91 E C 0.666 177.233 176.600 -0.054 0.000 1.212 91 E CA 0.223 56.584 56.400 -0.064 0.000 0.959 91 E CB 0.226 29.903 29.700 -0.039 0.000 0.957 91 E HN 0.233 nan 8.360 nan 0.000 0.540 92 S N -0.067 115.591 115.700 -0.070 0.000 2.564 92 S HA -0.018 4.452 4.470 0.000 0.000 0.231 92 S C 1.400 175.985 174.600 -0.025 0.000 1.067 92 S CA -0.220 57.952 58.200 -0.046 0.000 0.908 92 S CB 0.248 63.414 63.200 -0.057 0.000 0.809 92 S HN 0.214 nan 8.310 nan 0.000 0.491 93 L N 0.694 121.905 121.223 -0.019 0.000 2.610 93 L HA 0.430 4.770 4.340 0.000 0.000 0.232 93 L C 1.907 178.790 176.870 0.022 0.000 1.149 93 L CA 0.564 55.411 54.840 0.012 0.000 0.872 93 L CB -0.865 41.217 42.059 0.038 0.000 0.992 93 L HN 0.002 nan 8.230 nan 0.000 0.447 94 R N 0.636 121.141 120.500 0.009 0.000 2.094 94 R HA -0.188 4.152 4.340 0.000 0.000 0.239 94 R C 2.446 178.753 176.300 0.013 0.000 1.137 94 R CA 1.618 57.727 56.100 0.015 0.000 0.943 94 R CB -1.059 29.244 30.300 0.005 0.000 0.850 94 R HN 0.615 nan 8.270 nan 0.000 0.433 95 S N 0.642 116.343 115.700 0.002 0.000 2.389 95 S HA -0.220 4.250 4.470 0.000 0.000 0.231 95 S C 1.867 176.461 174.600 -0.010 0.000 1.052 95 S CA 1.663 59.860 58.200 -0.006 0.000 1.053 95 S CB -0.055 63.141 63.200 -0.007 0.000 0.886 95 S HN 0.307 nan 8.310 nan 0.000 0.456 96 E N 0.495 120.699 120.200 0.006 0.000 2.033 96 E HA -0.028 4.322 4.350 0.000 0.000 0.189 96 E C 2.236 178.844 176.600 0.013 0.000 0.979 96 E CA 1.146 57.552 56.400 0.010 0.000 0.802 96 E CB -0.343 29.381 29.700 0.041 0.000 0.763 96 E HN 0.594 nan 8.360 nan 0.000 0.449 97 L N 0.388 121.658 121.223 0.079 0.000 1.971 97 L HA -0.214 4.126 4.340 0.000 0.000 0.215 97 L C 2.960 179.851 176.870 0.035 0.000 1.072 97 L CA 1.692 56.635 54.840 0.170 0.000 0.758 97 L CB -0.680 41.475 42.059 0.159 0.000 0.889 97 L HN 0.078 nan 8.230 nan 0.000 0.433 98 R N 0.847 121.352 120.500 0.009 0.000 2.091 98 R HA -0.220 4.120 4.340 0.000 0.000 0.238 98 R C 2.405 178.649 176.300 -0.093 0.000 1.136 98 R CA 1.770 57.855 56.100 -0.025 0.000 0.959 98 R CB -0.176 30.118 30.300 -0.010 0.000 0.856 98 R HN 0.199 nan 8.270 nan 0.000 0.437 99 K N -0.463 119.875 120.400 -0.104 0.000 2.218 99 K HA -0.129 4.191 4.320 0.000 0.000 0.205 99 K C 1.038 177.501 176.600 -0.227 0.000 1.046 99 K CA 1.485 57.694 56.287 -0.129 0.000 0.933 99 K CB -0.024 32.415 32.500 -0.101 0.000 0.728 99 K HN 0.315 nan 8.250 nan 0.000 0.454 100 A N -0.477 122.101 122.820 -0.403 0.000 2.460 100 A HA 0.303 4.623 4.320 0.000 0.000 0.258 100 A C 1.139 178.332 177.584 -0.652 0.000 1.300 100 A CA 0.495 52.089 52.037 -0.739 0.000 0.913 100 A CB -0.057 18.001 19.000 -1.569 0.000 1.031 100 A HN 0.446 nan 8.150 nan 0.000 0.512 101 G N -0.554 108.070 108.800 -0.292 0.000 2.196 101 G HA2 -0.403 3.557 3.960 0.000 0.000 0.268 101 G HA3 -0.403 3.557 3.960 0.000 0.000 0.268 101 G C 0.931 175.862 174.900 0.051 0.000 0.975 101 G CA 0.803 45.842 45.100 -0.103 0.000 0.648 101 G HN 0.575 nan 8.290 nan 0.000 0.538 102 F N 0.530 120.481 119.950 0.001 0.000 2.192 102 F HA -0.191 4.336 4.527 0.000 0.000 0.301 102 F C 2.857 178.668 175.800 0.018 0.000 1.079 102 F CA 1.419 59.421 58.000 0.004 0.000 1.303 102 F CB -0.286 38.708 39.000 -0.010 0.000 1.024 102 F HN 0.348 nan 8.300 nan 0.000 0.494 103 V N -1.810 118.220 119.914 0.193 0.000 2.346 103 V HA -0.092 4.028 4.120 0.000 0.000 0.244 103 V C 1.435 177.607 176.094 0.130 0.000 1.037 103 V CA 0.793 63.168 62.300 0.125 0.000 1.029 103 V CB -1.522 30.345 31.823 0.073 0.000 0.663 103 V HN 0.322 nan 8.190 nan 0.000 0.454 104 T N 0.540 115.148 114.554 0.090 0.000 2.854 104 T HA 0.067 4.417 4.350 0.000 0.000 0.336 104 T C 0.237 174.979 174.700 0.070 0.000 1.095 104 T CA -0.094 62.043 62.100 0.062 0.000 1.118 104 T CB 0.454 69.339 68.868 0.028 0.000 1.025 104 T HN 0.680 nan 8.240 nan 0.000 0.549 105 R N 0.637 121.143 120.500 0.009 0.000 2.643 105 R HA 0.180 4.520 4.340 0.000 0.000 0.272 105 R C -0.464 175.781 176.300 -0.092 0.000 0.995 105 R CA -0.684 55.360 56.100 -0.093 0.000 1.032 105 R CB 0.890 31.127 30.300 -0.104 0.000 1.126 105 R HN 0.783 nan 8.270 nan 0.000 0.505 106 D N 2.976 123.288 120.400 -0.147 0.000 2.600 106 D HA 0.054 4.694 4.640 0.000 0.000 0.226 106 D C 0.850 177.107 176.300 -0.071 0.000 1.119 106 D CA 0.143 54.088 54.000 -0.091 0.000 1.051 106 D CB 0.569 41.310 40.800 -0.099 0.000 1.106 106 D HN 0.534 nan 8.370 nan 0.000 0.491 107 A N 2.963 125.752 122.820 -0.050 0.000 2.093 107 A HA -0.205 4.115 4.320 0.000 0.000 0.222 107 A C 1.212 178.777 177.584 -0.031 0.000 1.162 107 A CA 0.771 52.786 52.037 -0.037 0.000 0.655 107 A CB -0.099 18.886 19.000 -0.025 0.000 0.805 107 A HN 0.367 nan 8.150 nan 0.000 0.461 108 R N 0.407 120.888 120.500 -0.032 0.000 2.494 108 R HA 0.125 4.465 4.340 0.000 0.000 0.291 108 R C -0.170 176.114 176.300 -0.026 0.000 0.953 108 R CA 0.499 56.583 56.100 -0.026 0.000 1.098 108 R CB -0.094 30.191 30.300 -0.026 0.000 0.911 108 R HN 0.412 nan 8.270 nan 0.000 0.407 109 Q N 1.377 121.165 119.800 -0.019 0.000 2.421 109 Q HA 0.274 4.614 4.340 0.000 0.000 0.280 109 Q C -1.239 174.754 176.000 -0.012 0.000 1.085 109 Q CA -0.962 54.831 55.803 -0.016 0.000 0.807 109 Q CB 2.679 31.408 28.738 -0.015 0.000 1.405 109 Q HN 0.358 nan 8.270 nan 0.000 0.419 110 V N 2.795 122.704 119.914 -0.009 0.000 2.352 110 V HA 0.100 4.220 4.120 0.000 0.000 0.253 110 V C 0.685 176.776 176.094 -0.005 0.000 1.083 110 V CA -0.212 62.084 62.300 -0.006 0.000 0.993 110 V CB 0.099 31.919 31.823 -0.004 0.000 1.111 110 V HN 0.663 nan 8.190 nan 0.000 0.490 111 E N 5.894 126.092 120.200 -0.005 0.000 2.585 111 E HA 0.006 4.356 4.350 0.000 0.000 0.252 111 E C 0.769 177.368 176.600 -0.002 0.000 0.981 111 E CA -0.496 55.902 56.400 -0.003 0.000 0.943 111 E CB 0.479 30.177 29.700 -0.003 0.000 0.923 111 E HN 0.752 nan 8.360 nan 0.000 0.486 112 R N 3.571 124.071 120.500 -0.001 0.000 2.861 112 R HA 0.036 4.376 4.340 0.000 0.000 0.268 112 R C 0.163 176.463 176.300 0.001 0.000 1.027 112 R CA -0.280 55.820 56.100 0.000 0.000 1.163 112 R CB 0.424 30.724 30.300 0.001 0.000 1.060 112 R HN 0.342 nan 8.270 nan 0.000 0.483 113 K N 0.964 121.366 120.400 0.002 0.000 2.118 113 K HA 0.148 4.468 4.320 0.000 0.000 0.264 113 K C -0.975 175.626 176.600 0.003 0.000 1.000 113 K CA -0.539 55.749 56.287 0.003 0.000 0.929 113 K CB 0.819 33.321 32.500 0.003 0.000 1.021 113 K HN 0.436 nan 8.250 nan 0.000 0.463 114 K N 1.947 122.350 120.400 0.004 0.000 2.324 114 K HA 0.227 4.547 4.320 0.000 0.000 0.253 114 K C -0.934 175.670 176.600 0.006 0.000 0.932 114 K CA -0.730 55.560 56.287 0.005 0.000 0.799 114 K CB 2.052 34.555 32.500 0.005 0.000 1.154 114 K HN 0.396 nan 8.250 nan 0.000 0.425 115 V N 2.501 122.419 119.914 0.007 0.000 3.061 115 V HA 0.214 4.334 4.120 0.000 0.000 0.306 115 V C 1.230 177.330 176.094 0.010 0.000 1.118 115 V CA 2.425 64.729 62.300 0.008 0.000 1.231 115 V CB 0.340 32.168 31.823 0.007 0.000 0.956 115 V HN 0.993 nan 8.190 nan 0.000 0.499 116 G N 3.924 112.731 108.800 0.012 0.000 2.812 116 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 116 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 116 G C 0.170 175.080 174.900 0.017 0.000 1.275 116 G CA 0.279 45.389 45.100 0.016 0.000 0.769 116 G HN 0.952 nan 8.290 nan 0.000 0.527 117 L N -0.407 120.824 121.223 0.014 0.000 2.567 117 L HA 0.689 5.029 4.340 0.000 0.000 0.238 117 L C 1.808 178.683 176.870 0.009 0.000 1.168 117 L CA -0.299 54.548 54.840 0.012 0.000 0.817 117 L CB 0.582 42.647 42.059 0.010 0.000 1.409 117 L HN 0.276 nan 8.230 nan 0.000 0.502 118 R N -0.618 119.886 120.500 0.006 0.000 2.453 118 R HA 0.145 4.485 4.340 0.000 0.000 0.233 118 R C 0.675 176.977 176.300 0.002 0.000 0.895 118 R CA 0.198 56.300 56.100 0.004 0.000 1.028 118 R CB 0.661 30.962 30.300 0.003 0.000 1.255 118 R HN 0.536 nan 8.270 nan 0.000 0.571 119 K N -0.115 120.286 120.400 0.001 0.000 3.165 119 K HA 0.223 4.543 4.320 0.000 0.000 0.206 119 K C -0.371 176.229 176.600 0.000 0.000 1.123 119 K CA 0.549 56.836 56.287 0.000 0.000 0.978 119 K CB 0.976 33.475 32.500 -0.002 0.000 0.749 119 K HN 0.164 nan 8.250 nan 0.000 0.454 120 A N 0.731 123.552 122.820 0.002 0.000 3.100 120 A HA -0.271 4.049 4.320 0.000 0.000 0.268 120 A C 1.111 178.696 177.584 0.002 0.000 1.227 120 A CA 1.887 53.925 52.037 0.002 0.000 0.967 120 A CB -0.726 18.275 19.000 0.001 0.000 1.066 120 A HN 0.581 nan 8.150 nan 0.000 0.787 121 R N -2.291 118.210 120.500 0.002 0.000 3.353 121 R HA 0.148 4.488 4.340 0.000 0.000 0.123 121 R C 0.772 177.073 176.300 0.001 0.000 0.773 121 R CA 0.477 56.578 56.100 0.001 0.000 1.642 121 R CB -0.071 30.228 30.300 -0.001 0.000 1.666 121 R HN 0.560 nan 8.270 nan 0.000 0.485 122 R N 3.521 124.021 120.500 -0.001 0.000 2.298 122 R HA 0.158 4.498 4.340 0.000 0.000 0.310 122 R C -0.346 175.955 176.300 0.001 0.000 1.068 122 R CA -0.052 56.046 56.100 -0.003 0.000 0.957 122 R CB 0.599 30.895 30.300 -0.007 0.000 1.003 122 R HN 0.013 nan 8.270 nan 0.000 0.454 123 R N 4.829 125.330 120.500 0.002 0.000 2.854 123 R HA 0.546 4.886 4.340 0.000 0.000 0.271 123 R C -2.433 173.868 176.300 0.001 0.000 0.996 123 R CA -1.908 54.198 56.100 0.010 0.000 0.961 123 R CB 0.612 30.926 30.300 0.024 0.000 1.182 123 R HN 0.477 nan 8.270 nan 0.000 0.479 124 P HA -0.017 nan 4.420 nan 0.000 0.278 124 P C -0.992 176.290 177.300 -0.030 0.000 1.270 124 P CA -0.082 63.016 63.100 -0.003 0.000 0.800 124 P CB 0.394 32.106 31.700 0.020 0.000 1.142 125 Q N -0.414 119.344 119.800 -0.070 0.000 2.290 125 Q HA 0.289 4.629 4.340 0.000 0.000 0.269 125 Q C 0.331 176.214 176.000 -0.195 0.000 1.016 125 Q CA -0.739 54.933 55.803 -0.220 0.000 0.754 125 Q CB 0.981 29.574 28.738 -0.242 0.000 1.247 125 Q HN 0.413 nan 8.270 nan 0.000 0.451 126 F N 1.618 121.568 119.950 -0.001 0.000 2.186 126 F HA -0.023 4.504 4.527 0.000 0.000 0.299 126 F C 0.979 176.779 175.800 -0.001 0.000 1.090 126 F CA 0.651 58.651 58.000 -0.001 0.000 1.307 126 F CB -0.474 38.526 39.000 -0.001 0.000 1.019 126 F HN 0.691 nan 8.300 nan 0.000 0.489 127 S N -0.476 114.937 115.700 -0.479 0.000 4.155 127 S HA -0.402 4.068 4.470 0.000 0.000 0.576 127 S C 0.448 175.123 174.600 0.125 0.000 1.870 127 S CA 1.224 59.306 58.200 -0.197 0.000 4.248 127 S CB -1.475 61.663 63.200 -0.104 0.000 0.215 127 S HN 0.661 nan 8.310 nan 0.000 0.460 128 K N 4.899 125.361 120.400 0.103 0.000 2.401 128 K HA -0.031 4.289 4.320 0.000 0.000 0.267 128 K C 0.249 176.951 176.600 0.170 0.000 1.140 128 K CA 1.029 57.383 56.287 0.112 0.000 1.199 128 K CB 0.082 32.626 32.500 0.072 0.000 0.822 128 K HN 0.334 nan 8.250 nan 0.000 0.488 129 R N 0.000 120.588 120.500 0.146 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.167 56.100 0.112 0.000 0.921 129 R CB 0.000 30.383 30.300 0.138 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535