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 1qqk_1_A DATA FIRST_RESID 9 DATA SEQUENCE DIRVRRLFCR TQWYLRIDKR GKVKGTQEMR NSYNIMEIRT VAVGIVAIKG DATA SEQUENCE VESEYYLAMN KEGKLYAKKE CNEDCNFKEL ILENHYNTYA SAKWXXXGGE DATA SEQUENCE MFVALNQKGL PVKGKKTKKE QKTAHFLPMA IT 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.324 176.300 0.041 0.000 2.045 9 D CA 0.000 54.023 54.000 0.038 0.000 0.868 9 D CB 0.000 40.827 40.800 0.046 0.000 0.688 10 I N -2.535 118.060 120.570 0.042 0.000 2.685 10 I HA 0.737 4.906 4.170 -0.000 0.000 0.289 10 I C -0.842 175.301 176.117 0.043 0.000 1.292 10 I CA -1.257 60.068 61.300 0.042 0.000 1.050 10 I CB 2.044 40.065 38.000 0.035 0.000 1.301 10 I HN 0.553 nan 8.210 nan 0.000 0.425 11 R N 4.115 124.644 120.500 0.048 0.000 2.502 11 R HA 0.740 5.079 4.340 -0.000 0.000 0.298 11 R C -1.416 174.912 176.300 0.047 0.000 1.018 11 R CA -0.845 55.285 56.100 0.050 0.000 0.899 11 R CB 2.559 32.897 30.300 0.063 0.000 1.181 11 R HN 0.538 nan 8.270 nan 0.000 0.444 12 V N 4.267 124.206 119.914 0.042 0.000 2.368 12 V HA 0.542 4.661 4.120 -0.000 0.000 0.266 12 V C 0.151 176.276 176.094 0.052 0.000 1.045 12 V CA -0.505 61.818 62.300 0.039 0.000 0.899 12 V CB 0.043 31.884 31.823 0.031 0.000 1.006 12 V HN 0.797 nan 8.190 nan 0.000 0.470 13 R N 3.141 123.678 120.500 0.063 0.000 2.690 13 R HA 0.570 4.910 4.340 -0.000 0.000 0.269 13 R C -1.218 175.152 176.300 0.117 0.000 1.037 13 R CA -1.171 54.981 56.100 0.087 0.000 0.877 13 R CB 1.662 32.016 30.300 0.091 0.000 1.255 13 R HN 0.469 nan 8.270 nan 0.000 0.467 14 R N 1.372 121.969 120.500 0.162 0.000 2.389 14 R HA 0.260 4.600 4.340 -0.000 0.000 0.295 14 R C -0.173 176.282 176.300 0.258 0.000 1.075 14 R CA -0.404 55.845 56.100 0.248 0.000 1.005 14 R CB 0.641 31.155 30.300 0.356 0.000 0.987 14 R HN 0.432 nan 8.270 nan 0.000 0.452 15 L N 4.980 126.356 121.223 0.254 0.000 2.449 15 L HA 0.211 4.551 4.340 -0.000 0.000 0.255 15 L C 0.002 176.986 176.870 0.191 0.000 1.167 15 L CA -0.577 54.415 54.840 0.254 0.000 1.090 15 L CB -0.285 41.934 42.059 0.267 0.000 1.385 15 L HN 0.498 nan 8.230 nan 0.000 0.411 16 F N 1.701 121.590 119.950 -0.101 0.000 2.628 16 F HA -0.031 4.496 4.527 -0.001 0.000 0.362 16 F C 0.571 176.162 175.800 -0.347 0.000 1.148 16 F CA 0.389 58.139 58.000 -0.416 0.000 1.352 16 F CB 0.547 39.323 39.000 -0.373 0.000 1.081 16 F HN 0.378 nan 8.300 nan 0.000 0.605 17 C N 6.614 125.528 119.300 -0.642 0.000 2.667 17 C HA 0.477 4.937 4.460 -0.000 0.000 0.323 17 C C 1.468 176.343 174.990 -0.192 0.000 1.214 17 C CA -0.940 57.705 59.018 -0.620 0.000 1.721 17 C CB 1.472 28.652 27.740 -0.934 0.000 2.275 17 C HN 1.046 nan 8.230 nan 0.000 0.491 18 R N 0.837 121.290 120.500 -0.078 0.000 2.237 18 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 18 R C 1.562 177.896 176.300 0.056 0.000 1.080 18 R CA 1.945 58.109 56.100 0.107 0.000 0.995 18 R CB -0.098 30.303 30.300 0.168 0.000 0.875 18 R HN 0.902 nan 8.270 nan 0.000 0.462 19 T N -2.643 111.906 114.554 -0.008 0.000 3.244 19 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 19 T C -0.054 174.617 174.700 -0.048 0.000 1.024 19 T CA -0.414 61.716 62.100 0.049 0.000 0.920 19 T CB 0.010 68.959 68.868 0.135 0.000 1.042 19 T HN 0.313 nan 8.240 nan 0.000 0.572 20 Q N -0.105 119.599 119.800 -0.159 0.000 2.460 20 Q HA -0.138 4.201 4.340 -0.000 0.000 0.311 20 Q C -1.327 174.300 176.000 -0.622 0.000 1.396 20 Q CA 0.355 55.924 55.803 -0.390 0.000 0.838 20 Q CB -1.633 26.976 28.738 -0.214 0.000 1.140 20 Q HN 0.824 nan 8.270 nan 0.000 0.415 21 W N -0.777 120.164 121.300 -0.598 0.000 2.992 21 W HA 0.642 5.302 4.660 -0.000 0.000 0.342 21 W C -0.444 175.722 176.519 -0.589 0.000 1.176 21 W CA -0.774 56.337 57.345 -0.390 0.000 1.118 21 W CB 1.214 30.518 29.460 -0.260 0.000 1.457 21 W HN 0.093 nan 8.180 nan 0.000 0.573 22 Y N 1.671 121.984 120.300 0.023 0.000 2.376 22 Y HA 0.443 4.993 4.550 -0.001 0.000 0.340 22 Y C -0.256 175.675 175.900 0.052 0.000 0.965 22 Y CA -1.061 57.019 58.100 -0.034 0.000 1.078 22 Y CB 1.473 39.923 38.460 -0.017 0.000 1.193 22 Y HN 0.047 nan 8.280 nan 0.000 0.452 23 L N 5.360 126.711 121.223 0.213 0.000 2.418 23 L HA 0.317 4.657 4.340 -0.000 0.000 0.274 23 L C -0.162 176.803 176.870 0.158 0.000 1.135 23 L CA 0.327 55.273 54.840 0.177 0.000 0.870 23 L CB 0.032 42.207 42.059 0.193 0.000 1.154 23 L HN 0.673 nan 8.230 nan 0.000 0.462 24 R N 5.815 126.383 120.500 0.114 0.000 2.575 24 R HA 0.507 4.847 4.340 -0.000 0.000 0.293 24 R C -1.598 174.749 176.300 0.078 0.000 0.983 24 R CA -0.786 55.382 56.100 0.113 0.000 0.887 24 R CB 1.196 31.567 30.300 0.118 0.000 1.184 24 R HN 0.538 nan 8.270 nan 0.000 0.445 25 I N 3.704 124.322 120.570 0.081 0.000 2.328 25 I HA 0.162 4.331 4.170 -0.000 0.000 0.287 25 I C -0.064 176.095 176.117 0.070 0.000 1.012 25 I CA -0.635 60.682 61.300 0.027 0.000 1.195 25 I CB 1.174 39.168 38.000 -0.011 0.000 1.350 25 I HN 0.678 nan 8.210 nan 0.000 0.464 26 D N 5.601 126.025 120.400 0.040 0.000 2.372 26 D HA 0.029 4.668 4.640 -0.000 0.000 0.243 26 D C 0.930 177.226 176.300 -0.007 0.000 1.121 26 D CA -0.083 53.979 54.000 0.104 0.000 0.898 26 D CB 1.036 41.838 40.800 0.003 0.000 1.202 26 D HN 0.490 nan 8.370 nan 0.000 0.428 27 K N 2.290 122.774 120.400 0.140 0.000 3.025 27 K HA 0.135 4.455 4.320 -0.000 0.000 0.260 27 K C 0.027 176.625 176.600 -0.002 0.000 1.023 27 K CA 0.039 56.362 56.287 0.059 0.000 1.194 27 K CB 0.290 32.894 32.500 0.173 0.000 1.094 27 K HN 0.096 nan 8.250 nan 0.000 0.460 28 R N -0.152 120.233 120.500 -0.193 0.000 2.486 28 R HA 0.106 4.446 4.340 -0.000 0.000 0.388 28 R C 0.272 176.331 176.300 -0.402 0.000 0.810 28 R CA 0.291 56.278 56.100 -0.189 0.000 1.057 28 R CB 0.480 30.742 30.300 -0.064 0.000 1.670 28 R HN 0.563 nan 8.270 nan 0.000 0.551 29 G N 1.796 110.111 108.800 -0.808 0.000 2.179 29 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 29 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 29 G C -0.134 174.607 174.900 -0.264 0.000 1.010 29 G CA 0.524 45.193 45.100 -0.718 0.000 0.736 29 G HN 0.096 nan 8.290 nan 0.000 0.513 30 K N -0.152 120.145 120.400 -0.172 0.000 2.227 30 K HA 0.603 4.923 4.320 -0.000 0.000 0.280 30 K C 0.177 176.744 176.600 -0.054 0.000 1.041 30 K CA -0.368 55.870 56.287 -0.081 0.000 0.905 30 K CB 1.832 34.298 32.500 -0.056 0.000 1.068 30 K HN 0.087 nan 8.250 nan 0.000 0.470 31 V N 3.112 123.006 119.914 -0.034 0.000 2.293 31 V HA 0.658 4.778 4.120 -0.000 0.000 0.275 31 V C -0.036 176.033 176.094 -0.041 0.000 1.021 31 V CA -0.488 61.799 62.300 -0.022 0.000 0.815 31 V CB 0.581 32.401 31.823 -0.006 0.000 1.025 31 V HN 0.760 nan 8.190 nan 0.000 0.448 32 K N 2.510 122.883 120.400 -0.046 0.000 2.522 32 K HA 0.916 5.235 4.320 -0.000 0.000 0.275 32 K C 0.042 176.589 176.600 -0.087 0.000 1.006 32 K CA -0.215 56.008 56.287 -0.107 0.000 0.890 32 K CB 1.500 33.925 32.500 -0.126 0.000 1.475 32 K HN 0.928 nan 8.250 nan 0.000 0.441 33 G N -0.167 108.511 108.800 -0.204 0.000 2.451 33 G HA2 0.546 4.506 3.960 -0.000 0.000 0.303 33 G HA3 0.546 4.506 3.960 -0.000 0.000 0.303 33 G C -0.226 174.769 174.900 0.159 0.000 1.166 33 G CA 0.275 45.351 45.100 -0.040 0.000 0.884 33 G HN 0.755 nan 8.290 nan 0.000 0.514 34 T N -0.899 113.871 114.554 0.360 0.000 2.907 34 T HA 0.366 4.716 4.350 -0.000 0.000 0.292 34 T C 0.750 175.682 174.700 0.387 0.000 1.043 34 T CA -0.487 61.824 62.100 0.352 0.000 1.003 34 T CB 1.933 70.896 68.868 0.159 0.000 1.084 34 T HN 0.495 nan 8.240 nan 0.000 0.483 35 Q N 0.679 120.600 119.800 0.202 0.000 2.297 35 Q HA 0.169 4.509 4.340 -0.000 0.000 0.203 35 Q C 0.420 176.407 176.000 -0.022 0.000 0.931 35 Q CA 0.202 56.011 55.803 0.011 0.000 0.885 35 Q CB 0.336 28.965 28.738 -0.181 0.000 0.991 35 Q HN 0.664 nan 8.270 nan 0.000 0.498 36 E N 0.828 121.003 120.200 -0.042 0.000 2.384 36 E HA -0.061 4.289 4.350 -0.000 0.000 0.266 36 E C 0.540 176.990 176.600 -0.251 0.000 1.012 36 E CA -0.234 56.101 56.400 -0.108 0.000 0.901 36 E CB 0.757 30.409 29.700 -0.081 0.000 0.967 36 E HN 0.125 nan 8.360 nan 0.000 0.435 37 M N 4.284 123.725 119.600 -0.266 0.000 2.074 37 M HA -0.097 4.383 4.480 -0.000 0.000 0.259 37 M C 1.491 177.616 176.300 -0.291 0.000 1.079 37 M CA 1.594 56.656 55.300 -0.396 0.000 1.119 37 M CB 0.117 32.604 32.600 -0.189 0.000 1.297 37 M HN 0.419 nan 8.290 nan 0.000 0.416 38 R N 0.991 121.400 120.500 -0.152 0.000 2.535 38 R HA 0.028 4.367 4.340 -0.000 0.000 0.233 38 R C 0.448 176.705 176.300 -0.071 0.000 1.202 38 R CA -0.393 55.653 56.100 -0.090 0.000 1.205 38 R CB -1.023 29.245 30.300 -0.053 0.000 1.153 38 R HN 0.446 nan 8.270 nan 0.000 0.512 39 N N -0.245 118.397 118.700 -0.097 0.000 2.261 39 N HA -0.091 4.648 4.740 -0.000 0.000 0.229 39 N C 0.463 175.980 175.510 0.011 0.000 1.310 39 N CA 0.958 53.974 53.050 -0.057 0.000 0.827 39 N CB 0.418 38.870 38.487 -0.058 0.000 0.970 39 N HN -0.091 nan 8.380 nan 0.000 0.419 40 S N -2.418 113.346 115.700 0.107 0.000 2.617 40 S HA 0.199 4.669 4.470 -0.000 0.000 0.278 40 S C 0.112 174.902 174.600 0.316 0.000 1.082 40 S CA -0.330 57.990 58.200 0.200 0.000 1.228 40 S CB 0.008 63.347 63.200 0.233 0.000 1.130 40 S HN 0.506 nan 8.310 nan 0.000 0.621 41 Y N 3.450 123.746 120.300 -0.007 0.000 2.470 41 Y HA 0.279 4.830 4.550 0.000 0.000 0.302 41 Y C 1.510 177.417 175.900 0.012 0.000 1.194 41 Y CA -0.428 57.673 58.100 0.001 0.000 1.271 41 Y CB -0.522 37.936 38.460 -0.003 0.000 1.092 41 Y HN 0.423 nan 8.280 nan 0.000 0.513 42 N N -0.523 118.272 118.700 0.158 0.000 2.181 42 N HA 0.066 4.806 4.740 -0.000 0.000 0.207 42 N C -0.126 175.451 175.510 0.113 0.000 1.182 42 N CA 0.125 53.253 53.050 0.129 0.000 0.893 42 N CB -0.193 38.360 38.487 0.111 0.000 1.032 42 N HN 0.155 nan 8.380 nan 0.000 0.513 43 I N 2.121 122.738 120.570 0.079 0.000 2.452 43 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 43 I C 0.306 176.442 176.117 0.032 0.000 1.079 43 I CA 0.012 61.347 61.300 0.060 0.000 1.387 43 I CB 0.457 38.481 38.000 0.040 0.000 1.404 43 I HN -0.053 nan 8.210 nan 0.000 0.522 44 M N 5.010 124.633 119.600 0.039 0.000 2.753 44 M HA 0.427 4.907 4.480 -0.000 0.000 0.299 44 M C -0.420 175.883 176.300 0.006 0.000 1.219 44 M CA -0.835 54.470 55.300 0.009 0.000 0.900 44 M CB 1.272 33.879 32.600 0.011 0.000 1.628 44 M HN 0.316 nan 8.290 nan 0.000 0.502 45 E N 1.359 121.552 120.200 -0.011 0.000 2.331 45 E HA 0.458 4.808 4.350 -0.000 0.000 0.243 45 E C -1.485 175.130 176.600 0.025 0.000 0.925 45 E CA -0.069 56.332 56.400 0.003 0.000 0.760 45 E CB 0.407 30.095 29.700 -0.019 0.000 1.254 45 E HN 0.554 nan 8.360 nan 0.000 0.419 46 I N 4.235 124.829 120.570 0.040 0.000 2.363 46 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 46 I C 0.288 176.448 176.117 0.071 0.000 1.075 46 I CA -0.350 60.984 61.300 0.057 0.000 1.333 46 I CB 0.561 38.603 38.000 0.070 0.000 1.415 46 I HN 0.321 nan 8.210 nan 0.000 0.502 47 R N 4.746 125.298 120.500 0.087 0.000 2.562 47 R HA 0.460 4.800 4.340 -0.000 0.000 0.298 47 R C -0.886 175.462 176.300 0.080 0.000 0.961 47 R CA -0.376 55.775 56.100 0.084 0.000 0.881 47 R CB 1.402 31.765 30.300 0.105 0.000 1.159 47 R HN 0.553 nan 8.270 nan 0.000 0.450 48 T N 2.953 117.545 114.554 0.063 0.000 2.771 48 T HA 0.193 4.543 4.350 -0.000 0.000 0.291 48 T C 0.433 175.155 174.700 0.036 0.000 0.954 48 T CA -0.698 61.435 62.100 0.054 0.000 1.045 48 T CB 1.676 70.573 68.868 0.048 0.000 0.917 48 T HN 0.448 nan 8.240 nan 0.000 0.484 49 V N 1.171 121.102 119.914 0.027 0.000 3.570 49 V HA 0.560 4.680 4.120 -0.000 0.000 0.257 49 V C 0.918 177.014 176.094 0.002 0.000 1.272 49 V CA 1.357 63.660 62.300 0.005 0.000 1.079 49 V CB 0.058 31.872 31.823 -0.015 0.000 0.829 49 V HN 1.053 nan 8.190 nan 0.000 0.454 50 A N -0.579 122.247 122.820 0.011 0.000 1.497 50 A HA 0.389 4.708 4.320 -0.000 0.000 0.153 50 A C 1.310 178.903 177.584 0.014 0.000 1.527 50 A CA 0.905 52.946 52.037 0.007 0.000 2.655 50 A CB -0.071 18.928 19.000 -0.001 0.000 2.828 50 A HN 0.755 nan 8.150 nan 0.000 1.298 51 V N -0.879 119.044 119.914 0.016 0.000 2.325 51 V HA 0.554 4.674 4.120 -0.000 0.000 0.229 51 V C 1.164 177.274 176.094 0.028 0.000 1.062 51 V CA 1.911 64.222 62.300 0.019 0.000 1.039 51 V CB -0.091 31.742 31.823 0.016 0.000 0.667 51 V HN 1.495 nan 8.190 nan 0.000 0.474 52 G N 0.595 109.415 108.800 0.034 0.000 5.077 52 G HA2 0.500 4.460 3.960 -0.000 0.000 0.230 52 G HA3 0.500 4.460 3.960 -0.000 0.000 0.230 52 G C -0.438 174.499 174.900 0.061 0.000 0.924 52 G CA -0.253 44.874 45.100 0.046 0.000 0.770 52 G HN 0.461 nan 8.290 nan 0.000 0.512 53 I N 0.976 121.581 120.570 0.058 0.000 2.406 53 I HA 0.600 4.769 4.170 -0.000 0.000 0.290 53 I C -0.652 175.513 176.117 0.079 0.000 0.999 53 I CA -1.226 60.113 61.300 0.064 0.000 1.124 53 I CB 2.077 40.092 38.000 0.025 0.000 1.289 53 I HN -0.070 nan 8.210 nan 0.000 0.441 54 V N 5.509 125.499 119.914 0.126 0.000 3.102 54 V HA 0.934 5.053 4.120 -0.000 0.000 0.312 54 V C -1.073 175.111 176.094 0.150 0.000 1.135 54 V CA -0.328 62.056 62.300 0.141 0.000 1.022 54 V CB 2.179 34.123 31.823 0.201 0.000 1.056 54 V HN 0.851 nan 8.190 nan 0.000 0.436 55 A N 5.792 128.693 122.820 0.136 0.000 2.393 55 A HA 0.865 5.185 4.320 -0.000 0.000 0.306 55 A C -0.997 176.706 177.584 0.198 0.000 1.050 55 A CA -0.605 51.536 52.037 0.173 0.000 0.724 55 A CB 1.471 20.529 19.000 0.097 0.000 1.248 55 A HN 1.357 nan 8.150 nan 0.000 0.424 56 I N -0.361 120.348 120.570 0.233 0.000 2.509 56 I HA 0.702 4.872 4.170 -0.000 0.000 0.293 56 I C -0.808 175.350 176.117 0.069 0.000 1.020 56 I CA -0.659 60.707 61.300 0.110 0.000 1.088 56 I CB 1.676 39.657 38.000 -0.031 0.000 1.267 56 I HN 0.730 nan 8.210 nan 0.000 0.430 57 K N 4.557 124.893 120.400 -0.106 0.000 2.426 57 K HA 0.581 4.901 4.320 -0.000 0.000 0.254 57 K C -0.384 176.082 176.600 -0.224 0.000 0.936 57 K CA -0.421 55.620 56.287 -0.411 0.000 0.801 57 K CB 2.041 34.111 32.500 -0.717 0.000 1.139 57 K HN 1.005 nan 8.250 nan 0.000 0.424 58 G N 2.897 111.585 108.800 -0.186 0.000 2.354 58 G HA2 0.154 4.114 3.960 -0.000 0.000 0.266 58 G HA3 0.154 4.114 3.960 -0.000 0.000 0.266 58 G C 1.057 175.868 174.900 -0.148 0.000 1.242 58 G CA -0.580 44.448 45.100 -0.120 0.000 0.923 58 G HN 0.465 nan 8.290 nan 0.000 0.476 59 V N 3.192 123.038 119.914 -0.113 0.000 2.233 59 V HA -0.281 3.838 4.120 -0.000 0.000 0.252 59 V C 3.167 179.176 176.094 -0.140 0.000 1.063 59 V CA 3.200 65.436 62.300 -0.106 0.000 1.032 59 V CB -1.256 30.530 31.823 -0.061 0.000 0.645 59 V HN 0.887 nan 8.190 nan 0.000 0.446 60 E N 0.578 120.658 120.200 -0.200 0.000 2.001 60 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 60 E C 2.300 178.707 176.600 -0.321 0.000 0.994 60 E CA 2.122 58.343 56.400 -0.299 0.000 0.815 60 E CB -1.278 28.109 29.700 -0.521 0.000 0.770 60 E HN 0.855 nan 8.360 nan 0.000 0.453 61 S N 0.065 115.511 115.700 -0.423 0.000 2.402 61 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 61 S C 1.037 175.678 174.600 0.068 0.000 1.030 61 S CA 1.393 59.485 58.200 -0.179 0.000 1.003 61 S CB -0.038 63.068 63.200 -0.157 0.000 0.813 61 S HN 0.602 nan 8.310 nan 0.000 0.477 62 E N -1.104 119.056 120.200 -0.068 0.000 3.801 62 E HA -0.191 4.158 4.350 -0.000 0.000 0.319 62 E C -0.424 176.028 176.600 -0.246 0.000 0.784 62 E CA 1.119 57.424 56.400 -0.158 0.000 1.183 62 E CB -1.928 27.680 29.700 -0.155 0.000 1.601 62 E HN 0.668 nan 8.360 nan 0.000 0.441 63 Y N -0.924 119.248 120.300 -0.214 0.000 2.455 63 Y HA 0.255 4.805 4.550 0.000 0.000 0.398 63 Y C 1.808 177.521 175.900 -0.312 0.000 1.386 63 Y CA 0.461 58.483 58.100 -0.129 0.000 1.816 63 Y CB 0.098 38.546 38.460 -0.020 0.000 1.740 63 Y HN -0.050 nan 8.280 nan 0.000 0.612 64 Y N -1.298 119.140 120.300 0.229 0.000 2.438 64 Y HA 0.313 4.863 4.550 0.000 0.000 0.274 64 Y C -0.621 175.382 175.900 0.172 0.000 1.085 64 Y CA -0.244 57.943 58.100 0.146 0.000 1.199 64 Y CB 1.004 39.525 38.460 0.101 0.000 1.317 64 Y HN 0.278 nan 8.280 nan 0.000 0.545 65 L N 1.013 122.431 121.223 0.325 0.000 2.626 65 L HA -0.127 4.213 4.340 -0.000 0.000 0.619 65 L C -1.165 175.940 176.870 0.391 0.000 1.001 65 L CA 0.220 55.203 54.840 0.238 0.000 1.326 65 L CB -0.658 41.466 42.059 0.108 0.000 1.890 65 L HN 0.222 nan 8.230 nan 0.000 0.909 66 A N 6.388 129.329 122.820 0.202 0.000 2.530 66 A HA 0.993 5.313 4.320 -0.000 0.000 0.288 66 A C -0.816 176.632 177.584 -0.227 0.000 1.172 66 A CA -0.716 51.361 52.037 0.067 0.000 0.733 66 A CB 2.096 20.999 19.000 -0.162 0.000 1.320 66 A HN 0.588 nan 8.150 nan 0.000 0.419 67 M N 2.618 122.082 119.600 -0.226 0.000 2.151 67 M HA 0.232 4.712 4.480 -0.000 0.000 0.290 67 M C -0.443 175.681 176.300 -0.293 0.000 0.965 67 M CA -0.825 54.324 55.300 -0.251 0.000 0.930 67 M CB 1.768 34.339 32.600 -0.048 0.000 1.560 67 M HN 0.993 nan 8.290 nan 0.000 0.438 68 N N 2.570 121.089 118.700 -0.301 0.000 2.285 68 N HA 0.057 4.797 4.740 -0.000 0.000 0.262 68 N C 0.536 175.971 175.510 -0.126 0.000 1.299 68 N CA -0.057 52.918 53.050 -0.125 0.000 0.930 68 N CB 0.507 39.030 38.487 0.061 0.000 1.157 68 N HN 0.461 nan 8.380 nan 0.000 0.532 69 K N -0.672 119.687 120.400 -0.068 0.000 2.211 69 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 69 K C 0.750 177.277 176.600 -0.121 0.000 1.047 69 K CA 1.558 57.794 56.287 -0.084 0.000 0.935 69 K CB -0.002 32.492 32.500 -0.010 0.000 0.728 69 K HN 0.572 nan 8.250 nan 0.000 0.452 70 E N -1.874 118.276 120.200 -0.084 0.000 2.481 70 E HA 0.192 4.542 4.350 -0.000 0.000 0.198 70 E C 1.075 177.607 176.600 -0.114 0.000 1.027 70 E CA 0.668 57.023 56.400 -0.075 0.000 0.900 70 E CB 1.029 30.722 29.700 -0.012 0.000 0.993 70 E HN 0.450 nan 8.360 nan 0.000 0.482 71 G N 1.336 110.046 108.800 -0.149 0.000 2.481 71 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.200 71 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.200 71 G C 0.311 175.150 174.900 -0.102 0.000 1.012 71 G CA -0.387 44.627 45.100 -0.145 0.000 0.676 71 G HN 0.139 nan 8.290 nan 0.000 0.488 72 K N 0.257 120.620 120.400 -0.062 0.000 2.591 72 K HA 0.209 4.528 4.320 -0.000 0.000 0.280 72 K C -0.377 176.162 176.600 -0.102 0.000 0.964 72 K CA 0.223 56.490 56.287 -0.034 0.000 1.014 72 K CB 0.968 33.499 32.500 0.051 0.000 0.877 72 K HN 0.269 nan 8.250 nan 0.000 0.502 73 L N 5.039 126.226 121.223 -0.061 0.000 2.297 73 L HA 0.217 4.557 4.340 -0.000 0.000 0.277 73 L C -0.836 176.031 176.870 -0.004 0.000 1.040 73 L CA -0.262 54.523 54.840 -0.092 0.000 0.867 73 L CB -0.039 41.981 42.059 -0.064 0.000 1.244 73 L HN 0.492 nan 8.230 nan 0.000 0.433 74 Y N 3.553 123.879 120.300 0.043 0.000 2.914 74 Y HA 0.997 5.547 4.550 -0.001 0.000 0.324 74 Y C -0.387 175.561 175.900 0.081 0.000 1.280 74 Y CA -1.161 56.964 58.100 0.041 0.000 1.133 74 Y CB 0.420 38.902 38.460 0.037 0.000 1.395 74 Y HN 0.460 nan 8.280 nan 0.000 0.645 75 A N 0.267 123.417 122.820 0.551 0.000 2.594 75 A HA 0.844 5.164 4.320 -0.000 0.000 0.291 75 A C -1.315 176.575 177.584 0.509 0.000 1.105 75 A CA -0.786 51.527 52.037 0.461 0.000 0.694 75 A CB 2.213 21.374 19.000 0.268 0.000 1.291 75 A HN 0.677 nan 8.150 nan 0.000 0.410 76 K N -1.112 119.636 120.400 0.579 0.000 2.755 76 K HA 0.338 4.658 4.320 -0.000 0.000 0.294 76 K C -0.787 175.922 176.600 0.181 0.000 1.060 76 K CA -0.465 56.063 56.287 0.401 0.000 0.845 76 K CB 1.653 34.273 32.500 0.201 0.000 1.539 76 K HN 0.559 nan 8.250 nan 0.000 0.379 77 K N 0.965 121.323 120.400 -0.069 0.000 2.360 77 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 77 K C -0.120 176.500 176.600 0.032 0.000 1.049 77 K CA 0.465 56.743 56.287 -0.016 0.000 1.049 77 K CB 0.422 32.767 32.500 -0.258 0.000 0.881 77 K HN 0.444 nan 8.250 nan 0.000 0.542 78 E N 1.976 122.176 120.200 0.000 0.000 2.003 78 E HA 0.056 4.406 4.350 -0.000 0.000 0.279 78 E C -0.679 175.887 176.600 -0.058 0.000 1.132 78 E CA -0.301 56.081 56.400 -0.031 0.000 0.888 78 E CB -0.070 29.618 29.700 -0.019 0.000 1.056 78 E HN 0.231 nan 8.360 nan 0.000 0.399 79 C N 4.108 123.316 119.300 -0.154 0.000 2.639 79 C HA 0.441 4.901 4.460 -0.000 0.000 0.360 79 C C 0.916 175.830 174.990 -0.127 0.000 1.351 79 C CA -0.453 58.430 59.018 -0.224 0.000 2.408 79 C CB -0.454 27.073 27.740 -0.356 0.000 2.517 79 C HN 0.928 nan 8.230 nan 0.000 0.696 80 N N -1.327 117.294 118.700 -0.132 0.000 3.588 80 N HA 0.164 4.904 4.740 -0.000 0.000 0.340 80 N C -0.005 175.429 175.510 -0.127 0.000 1.609 80 N CA -0.582 52.412 53.050 -0.094 0.000 0.811 80 N CB 0.532 38.993 38.487 -0.043 0.000 2.184 80 N HN 0.699 nan 8.380 nan 0.000 0.577 81 E N 0.354 120.488 120.200 -0.110 0.000 2.474 81 E HA 0.109 4.459 4.350 -0.000 0.000 0.194 81 E C -0.060 176.425 176.600 -0.191 0.000 1.041 81 E CA 0.867 57.187 56.400 -0.134 0.000 0.874 81 E CB 0.162 29.807 29.700 -0.091 0.000 0.914 81 E HN 0.367 nan 8.360 nan 0.000 0.498 82 D N -0.959 119.335 120.400 -0.176 0.000 2.317 82 D HA -0.053 4.587 4.640 -0.000 0.000 0.211 82 D C 0.901 176.965 176.300 -0.395 0.000 0.966 82 D CA 0.480 54.343 54.000 -0.229 0.000 0.876 82 D CB -0.065 40.664 40.800 -0.117 0.000 0.927 82 D HN 0.279 nan 8.370 nan 0.000 0.519 83 C N 0.948 120.028 119.300 -0.366 0.000 2.562 83 C HA 0.123 4.582 4.460 -0.000 0.000 0.266 83 C C 0.750 175.295 174.990 -0.743 0.000 1.382 83 C CA -0.702 58.046 59.018 -0.451 0.000 1.742 83 C CB -1.115 26.462 27.740 -0.272 0.000 1.812 83 C HN 0.160 nan 8.230 nan 0.000 0.559 84 N N 1.279 119.568 118.700 -0.684 0.000 2.434 84 N HA 0.457 5.197 4.740 -0.000 0.000 0.272 84 N C -1.142 173.965 175.510 -0.672 0.000 1.040 84 N CA 0.319 53.061 53.050 -0.513 0.000 0.956 84 N CB 0.793 39.121 38.487 -0.265 0.000 1.108 84 N HN 0.214 nan 8.380 nan 0.000 0.481 85 F N 0.356 120.297 119.950 -0.015 0.000 2.565 85 F HA 0.329 4.857 4.527 0.000 0.000 0.313 85 F C 0.538 176.381 175.800 0.071 0.000 1.091 85 F CA -1.182 56.824 58.000 0.009 0.000 0.915 85 F CB 1.724 40.737 39.000 0.022 0.000 1.208 85 F HN 0.226 nan 8.300 nan 0.000 0.453 86 K N 1.939 122.483 120.400 0.240 0.000 2.201 86 K HA 0.340 4.659 4.320 -0.000 0.000 0.278 86 K C -0.636 176.068 176.600 0.173 0.000 1.027 86 K CA -0.441 55.943 56.287 0.161 0.000 0.909 86 K CB 1.498 34.042 32.500 0.073 0.000 1.062 86 K HN 0.785 nan 8.250 nan 0.000 0.465 87 E N 6.193 126.474 120.200 0.134 0.000 1.963 87 E HA 0.124 4.473 4.350 -0.000 0.000 0.274 87 E C -0.645 175.895 176.600 -0.101 0.000 1.061 87 E CA -0.460 55.910 56.400 -0.049 0.000 0.847 87 E CB 0.469 30.232 29.700 0.104 0.000 1.083 87 E HN 0.600 nan 8.360 nan 0.000 0.402 88 L N 3.977 125.118 121.223 -0.137 0.000 2.488 88 L HA 0.486 4.826 4.340 -0.000 0.000 0.249 88 L C 0.362 177.170 176.870 -0.104 0.000 1.151 88 L CA -0.904 53.896 54.840 -0.067 0.000 0.806 88 L CB 0.857 42.916 42.059 0.001 0.000 1.261 88 L HN 0.600 nan 8.230 nan 0.000 0.484 89 I N 1.711 122.242 120.570 -0.066 0.000 2.603 89 I HA 0.187 4.357 4.170 -0.000 0.000 0.276 89 I C -0.614 175.445 176.117 -0.097 0.000 1.133 89 I CA -0.425 60.837 61.300 -0.064 0.000 1.070 89 I CB 1.334 39.316 38.000 -0.029 0.000 1.215 89 I HN 0.363 nan 8.210 nan 0.000 0.487 90 L N 3.754 124.900 121.223 -0.129 0.000 2.479 90 L HA 0.061 4.401 4.340 -0.000 0.000 0.270 90 L C 1.689 178.420 176.870 -0.231 0.000 1.236 90 L CA 0.178 54.914 54.840 -0.173 0.000 0.823 90 L CB 0.300 42.208 42.059 -0.252 0.000 1.098 90 L HN 0.454 nan 8.230 nan 0.000 0.500 91 E N 0.875 120.927 120.200 -0.247 0.000 2.409 91 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 91 E C 1.511 177.849 176.600 -0.437 0.000 1.024 91 E CA 0.598 56.777 56.400 -0.368 0.000 0.861 91 E CB -0.258 29.301 29.700 -0.236 0.000 0.788 91 E HN 0.579 nan 8.360 nan 0.000 0.521 92 N N 0.268 118.786 118.700 -0.303 0.000 2.573 92 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 92 N C -0.443 175.045 175.510 -0.038 0.000 1.107 92 N CA 0.775 53.661 53.050 -0.272 0.000 0.918 92 N CB -0.011 38.168 38.487 -0.513 0.000 0.966 92 N HN 0.182 nan 8.380 nan 0.000 0.448 93 H N -2.379 116.716 119.070 0.042 0.000 2.973 93 H HA -0.205 4.350 4.556 -0.001 0.000 0.285 93 H C -1.035 174.522 175.328 0.381 0.000 1.277 93 H CA 0.739 56.886 56.048 0.166 0.000 1.137 93 H CB -2.151 27.690 29.762 0.132 0.000 1.326 93 H HN 0.216 nan 8.280 nan 0.000 0.398 94 Y N 0.375 120.639 120.300 -0.059 0.000 2.509 94 Y HA 0.385 4.934 4.550 -0.001 0.000 0.341 94 Y C 1.043 176.875 175.900 -0.113 0.000 1.038 94 Y CA -1.206 56.855 58.100 -0.065 0.000 1.089 94 Y CB 1.098 39.469 38.460 -0.148 0.000 1.241 94 Y HN 0.065 nan 8.280 nan 0.000 0.468 95 N N -0.920 117.794 118.700 0.023 0.000 2.491 95 N HA 0.510 5.250 4.740 -0.000 0.000 0.279 95 N C 0.543 175.936 175.510 -0.194 0.000 1.236 95 N CA 0.011 52.965 53.050 -0.160 0.000 0.982 95 N CB 0.895 39.209 38.487 -0.290 0.000 1.194 95 N HN 0.666 nan 8.380 nan 0.000 0.582 96 T N -4.374 109.930 114.554 -0.418 0.000 3.408 96 T HA 0.205 4.555 4.350 -0.000 0.000 0.273 96 T C -0.681 174.030 174.700 0.019 0.000 0.983 96 T CA -0.209 61.827 62.100 -0.106 0.000 1.087 96 T CB -0.080 68.850 68.868 0.103 0.000 1.170 96 T HN 0.503 nan 8.240 nan 0.000 0.456 97 Y N 1.674 122.075 120.300 0.169 0.000 2.837 97 Y HA 0.107 4.656 4.550 -0.001 0.000 0.059 97 Y C 0.258 176.178 175.900 0.033 0.000 2.038 97 Y CA -0.228 57.902 58.100 0.050 0.000 1.146 97 Y CB -1.685 36.661 38.460 -0.191 0.000 1.814 97 Y HN 0.778 nan 8.280 nan 0.000 0.301 98 A N 2.106 124.956 122.820 0.050 0.000 2.299 98 A HA 0.841 5.160 4.320 -0.000 0.000 0.332 98 A C 0.241 177.837 177.584 0.019 0.000 1.131 98 A CA 0.023 51.893 52.037 -0.279 0.000 0.844 98 A CB 1.706 20.375 19.000 -0.551 0.000 1.251 98 A HN 0.611 nan 8.150 nan 0.000 0.486 99 S N -0.949 114.724 115.700 -0.045 0.000 2.661 99 S HA 0.519 4.989 4.470 -0.000 0.000 0.265 99 S C 0.963 175.518 174.600 -0.075 0.000 1.225 99 S CA 0.241 58.439 58.200 -0.003 0.000 0.986 99 S CB 0.991 64.144 63.200 -0.080 0.000 1.008 99 S HN 1.566 nan 8.310 nan 0.000 0.565 100 A N 0.745 123.494 122.820 -0.119 0.000 2.431 100 A HA 0.379 4.699 4.320 -0.000 0.000 0.239 100 A C 1.179 178.731 177.584 -0.052 0.000 1.230 100 A CA -0.133 51.855 52.037 -0.082 0.000 0.928 100 A CB 0.046 18.977 19.000 -0.115 0.000 1.006 100 A HN 0.548 nan 8.150 nan 0.000 0.520 101 K N 0.628 120.974 120.400 -0.090 0.000 2.469 101 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 101 K C 0.084 176.684 176.600 0.000 0.000 1.028 101 K CA -0.135 56.109 56.287 -0.071 0.000 1.170 101 K CB -0.580 31.813 32.500 -0.177 0.000 0.874 101 K HN 0.730 nan 8.250 nan 0.000 0.507 107 G N -1.176 107.723 108.800 0.166 0.000 2.540 107 G HA2 0.458 4.417 3.960 -0.000 0.000 0.163 107 G HA3 0.458 4.417 3.960 -0.000 0.000 0.163 107 G C 0.420 175.358 174.900 0.064 0.000 1.501 107 G CA 1.349 46.563 45.100 0.190 0.000 0.715 107 G HN 0.733 nan 8.290 nan 0.000 1.086 108 E N -0.468 119.841 120.200 0.182 0.000 3.143 108 E HA -0.197 4.153 4.350 -0.000 0.000 0.257 108 E C 0.334 176.919 176.600 -0.025 0.000 1.397 108 E CA 0.895 57.388 56.400 0.156 0.000 1.881 108 E CB -1.384 28.440 29.700 0.207 0.000 2.023 108 E HN 0.409 nan 8.360 nan 0.000 0.533 109 M N 0.673 120.142 119.600 -0.220 0.000 2.211 109 M HA 0.519 4.998 4.480 -0.000 0.000 0.356 109 M C -0.164 175.879 176.300 -0.428 0.000 1.216 109 M CA 0.258 55.430 55.300 -0.213 0.000 1.134 109 M CB 0.259 32.715 32.600 -0.240 0.000 1.564 109 M HN 0.253 nan 8.290 nan 0.000 0.463 110 F N 0.074 120.031 119.950 0.011 0.000 2.611 110 F HA 0.533 5.060 4.527 0.000 0.000 0.324 110 F C -0.272 175.499 175.800 -0.048 0.000 1.061 110 F CA -1.304 56.702 58.000 0.010 0.000 0.954 110 F CB 1.043 40.075 39.000 0.053 0.000 1.301 110 F HN 0.117 nan 8.300 nan 0.000 0.482 111 V N 2.310 122.259 119.914 0.058 0.000 2.381 111 V HA 0.538 4.658 4.120 -0.000 0.000 0.257 111 V C 0.251 176.363 176.094 0.030 0.000 1.057 111 V CA -0.228 61.974 62.300 -0.162 0.000 1.013 111 V CB -0.737 30.759 31.823 -0.545 0.000 1.069 111 V HN 0.815 nan 8.190 nan 0.000 0.484 112 A N 5.912 128.827 122.820 0.158 0.000 2.386 112 A HA 0.988 5.307 4.320 -0.000 0.000 0.308 112 A C -0.973 176.735 177.584 0.206 0.000 1.128 112 A CA -0.767 51.447 52.037 0.294 0.000 0.789 112 A CB 1.677 20.783 19.000 0.177 0.000 1.325 112 A HN 0.699 nan 8.150 nan 0.000 0.437 113 L N 1.925 123.223 121.223 0.124 0.000 2.482 113 L HA 0.289 4.629 4.340 -0.000 0.000 0.269 113 L C -0.438 176.368 176.870 -0.107 0.000 0.967 113 L CA -0.901 53.911 54.840 -0.046 0.000 0.851 113 L CB 1.837 43.820 42.059 -0.127 0.000 1.242 113 L HN 0.726 nan 8.230 nan 0.000 0.404 114 N N 1.341 119.966 118.700 -0.125 0.000 2.202 114 N HA -0.042 4.698 4.740 -0.000 0.000 0.218 114 N C 0.561 176.026 175.510 -0.075 0.000 1.328 114 N CA 0.230 53.228 53.050 -0.087 0.000 0.884 114 N CB 0.460 38.890 38.487 -0.094 0.000 1.106 114 N HN 0.603 nan 8.380 nan 0.000 0.439 115 Q N 0.097 119.946 119.800 0.082 0.000 2.415 115 Q HA 0.050 4.390 4.340 -0.000 0.000 0.206 115 Q C 0.101 176.421 176.000 0.533 0.000 0.946 115 Q CA 0.491 56.508 55.803 0.357 0.000 0.951 115 Q CB 0.321 29.187 28.738 0.214 0.000 1.026 115 Q HN 0.343 nan 8.270 nan 0.000 0.510 116 K N -1.076 119.394 120.400 0.117 0.000 2.387 116 K HA 0.245 4.565 4.320 -0.000 0.000 0.203 116 K C 1.058 177.322 176.600 -0.560 0.000 1.030 116 K CA 0.602 56.929 56.287 0.067 0.000 1.099 116 K CB 1.458 33.955 32.500 -0.005 0.000 0.863 116 K HN 0.227 nan 8.250 nan 0.000 0.529 117 G N 1.782 109.647 108.800 -1.557 0.000 2.336 117 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.233 117 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.233 117 G C 0.170 174.581 174.900 -0.815 0.000 1.053 117 G CA -0.089 43.849 45.100 -1.938 0.000 0.625 117 G HN 0.201 nan 8.290 nan 0.000 0.511 118 L N 3.458 124.388 121.223 -0.489 0.000 2.453 118 L HA 0.326 4.665 4.340 -0.000 0.000 0.272 118 L C -0.999 175.747 176.870 -0.206 0.000 1.182 118 L CA -1.692 52.991 54.840 -0.262 0.000 0.858 118 L CB 0.323 42.282 42.059 -0.167 0.000 1.120 118 L HN 0.120 nan 8.230 nan 0.000 0.474 119 P HA 0.167 nan 4.420 nan 0.000 0.288 119 P C -0.729 176.544 177.300 -0.046 0.000 1.291 119 P CA -0.291 62.766 63.100 -0.070 0.000 0.766 119 P CB 0.706 32.379 31.700 -0.045 0.000 1.242 120 V N -1.389 118.517 119.914 -0.013 0.000 3.001 120 V HA 0.373 4.493 4.120 -0.000 0.000 0.314 120 V C 0.260 176.355 176.094 0.001 0.000 1.099 120 V CA -0.903 61.397 62.300 -0.001 0.000 0.989 120 V CB 1.919 33.754 31.823 0.021 0.000 1.040 120 V HN 0.337 nan 8.190 nan 0.000 0.434 121 K N 1.284 121.686 120.400 0.003 0.000 2.172 121 K HA 0.383 4.703 4.320 -0.000 0.000 0.276 121 K C 1.347 177.946 176.600 -0.002 0.000 1.013 121 K CA 0.195 56.479 56.287 -0.005 0.000 0.913 121 K CB 1.617 34.115 32.500 -0.003 0.000 1.055 121 K HN 0.923 nan 8.250 nan 0.000 0.461 122 G N 3.065 111.846 108.800 -0.032 0.000 2.606 122 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.221 122 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.221 122 G C 0.880 175.772 174.900 -0.013 0.000 1.152 122 G CA 0.914 45.982 45.100 -0.052 0.000 0.765 122 G HN 0.604 nan 8.290 nan 0.000 0.595 123 K N 0.177 120.574 120.400 -0.005 0.000 2.720 123 K HA 0.043 4.363 4.320 -0.000 0.000 0.206 123 K C 1.440 178.078 176.600 0.064 0.000 1.000 123 K CA 0.602 56.916 56.287 0.046 0.000 1.067 123 K CB 0.018 32.548 32.500 0.050 0.000 0.861 123 K HN 0.331 nan 8.250 nan 0.000 0.492 124 K N -0.886 119.552 120.400 0.064 0.000 2.658 124 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 124 K C 0.173 176.824 176.600 0.084 0.000 1.563 124 K CA 0.087 56.413 56.287 0.065 0.000 1.129 124 K CB 0.844 33.370 32.500 0.043 0.000 1.507 124 K HN 0.139 nan 8.250 nan 0.000 0.581 125 T N 1.168 115.790 114.554 0.113 0.000 2.856 125 T HA 0.132 4.482 4.350 -0.000 0.000 0.329 125 T C -0.162 174.644 174.700 0.176 0.000 1.094 125 T CA -0.003 62.192 62.100 0.158 0.000 1.112 125 T CB 0.675 69.710 68.868 0.279 0.000 1.009 125 T HN -0.025 nan 8.240 nan 0.000 0.550 126 K N 0.651 121.098 120.400 0.079 0.000 2.557 126 K HA 0.266 4.586 4.320 -0.000 0.000 0.257 126 K C 0.649 177.148 176.600 -0.169 0.000 0.933 126 K CA -0.896 55.416 56.287 0.043 0.000 0.820 126 K CB 2.343 34.867 32.500 0.039 0.000 1.330 126 K HN 0.634 nan 8.250 nan 0.000 0.432 127 K N 1.817 122.107 120.400 -0.183 0.000 2.056 127 K HA -0.310 4.010 4.320 -0.000 0.000 0.225 127 K C 1.649 178.182 176.600 -0.112 0.000 1.053 127 K CA 2.648 58.756 56.287 -0.298 0.000 0.966 127 K CB 0.171 32.649 32.500 -0.036 0.000 0.735 127 K HN 0.669 nan 8.250 nan 0.000 0.455 128 E N 1.209 121.401 120.200 -0.014 0.000 2.216 128 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 128 E C 0.088 176.668 176.600 -0.034 0.000 0.988 128 E CA 0.638 57.087 56.400 0.082 0.000 0.834 128 E CB -0.483 29.234 29.700 0.028 0.000 0.772 128 E HN 0.525 nan 8.360 nan 0.000 0.479 129 Q N 1.178 120.885 119.800 -0.156 0.000 2.469 129 Q HA 0.051 4.390 4.340 -0.000 0.000 0.279 129 Q C 0.906 176.524 176.000 -0.637 0.000 1.097 129 Q CA 0.413 56.059 55.803 -0.262 0.000 0.951 129 Q CB 0.632 29.276 28.738 -0.158 0.000 1.297 129 Q HN 0.019 nan 8.270 nan 0.000 0.465 130 K N 0.360 120.482 120.400 -0.463 0.000 2.103 130 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 130 K C 2.203 178.638 176.600 -0.275 0.000 1.052 130 K CA 1.567 57.569 56.287 -0.476 0.000 0.945 130 K CB -0.160 32.240 32.500 -0.167 0.000 0.722 130 K HN 0.888 nan 8.250 nan 0.000 0.443 131 T N -0.428 114.032 114.554 -0.156 0.000 2.685 131 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 131 T C 1.985 176.733 174.700 0.081 0.000 1.034 131 T CA 1.410 63.480 62.100 -0.050 0.000 1.149 131 T CB -0.445 68.414 68.868 -0.014 0.000 0.860 131 T HN 0.160 nan 8.240 nan 0.000 0.449 132 A N 1.134 123.982 122.820 0.046 0.000 2.239 132 A HA 0.123 4.443 4.320 -0.000 0.000 0.209 132 A C 0.304 178.188 177.584 0.500 0.000 1.171 132 A CA 0.080 52.246 52.037 0.216 0.000 0.768 132 A CB -0.602 18.354 19.000 -0.074 0.000 0.790 132 A HN 0.695 nan 8.150 nan 0.000 0.478 133 H N -1.203 118.035 119.070 0.280 0.000 2.541 133 H HA 0.608 5.164 4.556 -0.000 0.000 0.316 133 H C -0.936 174.609 175.328 0.363 0.000 1.043 133 H CA -1.474 54.781 56.048 0.345 0.000 1.232 133 H CB 0.128 30.116 29.762 0.377 0.000 1.406 133 H HN 0.183 nan 8.280 nan 0.000 0.469 134 F N 1.628 121.704 119.950 0.209 0.000 2.613 134 F HA 0.532 5.059 4.527 0.000 0.000 0.342 134 F C -0.428 175.375 175.800 0.006 0.000 1.066 134 F CA -1.247 56.835 58.000 0.137 0.000 1.002 134 F CB 1.311 40.429 39.000 0.197 0.000 1.319 134 F HN 0.265 nan 8.300 nan 0.000 0.495 135 L N 3.632 124.969 121.223 0.189 0.000 2.528 135 L HA 0.520 4.860 4.340 -0.000 0.000 0.267 135 L C -2.695 174.234 176.870 0.098 0.000 0.961 135 L CA -1.723 53.108 54.840 -0.015 0.000 0.866 135 L CB 2.150 44.049 42.059 -0.266 0.000 1.248 135 L HN 0.205 nan 8.230 nan 0.000 0.404 136 P HA 0.325 nan 4.420 nan 0.000 0.275 136 P C -1.390 175.956 177.300 0.076 0.000 1.227 136 P CA -0.227 62.945 63.100 0.120 0.000 0.781 136 P CB 1.052 32.825 31.700 0.121 0.000 0.906 137 M N 1.330 120.995 119.600 0.107 0.000 2.421 137 M HA 0.524 5.004 4.480 -0.000 0.000 0.287 137 M C -0.351 176.011 176.300 0.103 0.000 1.183 137 M CA -0.942 54.411 55.300 0.089 0.000 0.916 137 M CB 2.678 35.347 32.600 0.114 0.000 1.701 137 M HN 0.238 nan 8.290 nan 0.000 0.470 138 A N 2.254 125.119 122.820 0.074 0.000 2.332 138 A HA 0.529 4.849 4.320 -0.000 0.000 0.258 138 A C 1.151 178.780 177.584 0.076 0.000 1.087 138 A CA -0.542 51.537 52.037 0.069 0.000 0.802 138 A CB 0.322 19.350 19.000 0.048 0.000 1.042 138 A HN 0.836 nan 8.150 nan 0.000 0.489 139 I N 0.760 121.369 120.570 0.065 0.000 2.163 139 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 139 I C 1.396 177.540 176.117 0.045 0.000 1.085 139 I CA 1.929 63.263 61.300 0.057 0.000 1.347 139 I CB -2.578 35.447 38.000 0.043 0.000 1.044 139 I HN 0.880 nan 8.210 nan 0.000 0.408 140 T N 0.000 114.577 114.554 0.038 0.000 3.816 140 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 140 T CA 0.000 62.117 62.100 0.029 0.000 1.349 140 T CB 0.000 68.885 68.868 0.029 0.000 0.612 140 T HN 0.000 nan 8.240 nan 0.000 0.658