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 1ttz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTLYQRDDC HLCDQAVEAL AQARAGAFFS VFIDDDAALE SAYGLRVPVL DATA SEQUENCE RDPXGRELDW PFDAPRLRAW LDAAP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.623 177.584 0.065 0.000 0.000 2 A CA 0.000 52.052 52.037 0.025 0.000 0.000 2 A CB 0.000 19.026 19.000 0.044 0.000 0.000 3 L N 0.537 121.803 121.223 0.072 0.000 2.387 3 L HA 0.741 5.080 4.340 -0.002 0.000 0.266 3 L C 0.123 177.060 176.870 0.112 0.000 1.059 3 L CA -0.699 54.209 54.840 0.113 0.000 0.801 3 L CB 1.943 44.078 42.059 0.126 0.000 1.223 3 L HN 0.741 nan 8.230 nan 0.000 0.456 4 T N 2.343 116.930 114.554 0.055 0.000 2.786 4 T HA 0.435 4.784 4.350 -0.002 0.000 0.283 4 T C -0.733 173.842 174.700 -0.208 0.000 0.992 4 T CA -0.312 61.730 62.100 -0.098 0.000 0.954 4 T CB 1.415 70.146 68.868 -0.229 0.000 0.934 4 T HN 0.216 nan 8.240 nan 0.000 0.440 5 L N 4.916 126.019 121.223 -0.199 0.000 2.277 5 L HA 0.491 4.830 4.340 -0.002 0.000 0.284 5 L C -1.302 175.339 176.870 -0.382 0.000 1.028 5 L CA -0.605 54.111 54.840 -0.207 0.000 0.835 5 L CB -0.079 41.919 42.059 -0.101 0.000 1.215 5 L HN 0.577 nan 8.230 nan 0.000 0.425 6 Y N 4.744 124.894 120.300 -0.250 0.000 2.393 6 Y HA 0.456 5.005 4.550 -0.002 0.000 0.338 6 Y C 0.549 176.282 175.900 -0.279 0.000 1.029 6 Y CA 0.043 57.928 58.100 -0.359 0.000 1.239 6 Y CB 0.731 38.778 38.460 -0.689 0.000 1.170 6 Y HN 0.659 nan 8.280 nan 0.000 0.515 7 Q N 2.857 122.543 119.800 -0.190 0.000 2.693 7 Q HA 0.730 5.069 4.340 -0.002 0.000 0.306 7 Q C -1.464 174.533 176.000 -0.006 0.000 0.969 7 Q CA -1.599 54.119 55.803 -0.142 0.000 0.757 7 Q CB 2.346 30.951 28.738 -0.222 0.000 1.494 7 Q HN 0.714 nan 8.270 nan 0.000 0.459 8 R N -0.243 120.327 120.500 0.117 0.000 2.854 8 R HA 0.536 4.875 4.340 -0.002 0.000 0.271 8 R C -1.162 175.316 176.300 0.297 0.000 0.994 8 R CA -0.838 55.409 56.100 0.245 0.000 0.945 8 R CB 1.369 31.744 30.300 0.126 0.000 1.194 8 R HN 0.498 nan 8.270 nan 0.000 0.476 9 D N 0.926 121.470 120.400 0.240 0.000 2.362 9 D HA 0.028 4.667 4.640 -0.002 0.000 0.242 9 D C -0.341 175.992 176.300 0.055 0.000 1.132 9 D CA 0.906 54.961 54.000 0.090 0.000 0.907 9 D CB 0.553 41.315 40.800 -0.064 0.000 1.195 9 D HN 0.765 nan 8.370 nan 0.000 0.429 10 D N 0.192 120.611 120.400 0.032 0.000 2.927 10 D HA -0.221 4.418 4.640 -0.002 0.000 0.236 10 D C -1.495 174.818 176.300 0.021 0.000 1.163 10 D CA 0.436 54.448 54.000 0.020 0.000 0.801 10 D CB -0.849 39.955 40.800 0.007 0.000 0.975 10 D HN 0.362 nan 8.370 nan 0.000 0.413 11 C N 3.218 122.528 119.300 0.016 0.000 2.705 11 C HA 0.468 4.927 4.460 -0.002 0.000 0.369 11 C C 1.320 176.281 174.990 -0.048 0.000 1.069 11 C CA -0.486 58.521 59.018 -0.018 0.000 1.260 11 C CB 0.561 28.271 27.740 -0.049 0.000 1.764 11 C HN 0.649 nan 8.230 nan 0.000 0.469 12 H N 3.324 122.322 119.070 -0.120 0.000 2.387 12 H HA -0.021 4.534 4.556 -0.002 0.000 0.299 12 H C 1.495 176.663 175.328 -0.267 0.000 1.090 12 H CA 2.610 58.574 56.048 -0.141 0.000 1.332 12 H CB 0.179 29.882 29.762 -0.099 0.000 1.386 12 H HN 0.764 nan 8.280 nan 0.000 0.516 13 L N -1.096 119.845 121.223 -0.469 0.000 2.083 13 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 13 L C 2.648 178.909 176.870 -1.014 0.000 1.083 13 L CA 1.109 55.377 54.840 -0.955 0.000 0.752 13 L CB -0.682 40.792 42.059 -0.976 0.000 0.899 13 L HN 0.422 nan 8.230 nan 0.000 0.433 14 C N 0.037 118.996 119.300 -0.568 0.000 2.440 14 C HA -0.128 4.331 4.460 -0.002 0.000 0.278 14 C C 2.433 177.236 174.990 -0.313 0.000 1.295 14 C CA 0.464 59.250 59.018 -0.388 0.000 1.738 14 C CB -0.733 26.900 27.740 -0.179 0.000 1.987 14 C HN 0.550 nan 8.230 nan 0.000 0.492 15 D N 0.417 120.650 120.400 -0.278 0.000 2.178 15 D HA -0.136 4.502 4.640 -0.002 0.000 0.201 15 D C 2.217 178.370 176.300 -0.245 0.000 0.980 15 D CA 1.153 55.042 54.000 -0.186 0.000 0.842 15 D CB -0.530 40.195 40.800 -0.125 0.000 0.948 15 D HN 0.632 nan 8.370 nan 0.000 0.472 16 Q N 0.281 119.816 119.800 -0.441 0.000 2.167 16 Q HA -0.006 4.332 4.340 -0.002 0.000 0.202 16 Q C 2.206 178.087 176.000 -0.197 0.000 0.970 16 Q CA 1.120 56.718 55.803 -0.343 0.000 0.855 16 Q CB -0.039 28.429 28.738 -0.450 0.000 0.911 16 Q HN 0.215 nan 8.270 nan 0.000 0.438 17 A N 0.456 123.070 122.820 -0.342 0.000 1.898 17 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 17 A C 2.325 179.886 177.584 -0.038 0.000 1.181 17 A CA 1.179 53.168 52.037 -0.081 0.000 0.620 17 A CB -0.652 18.277 19.000 -0.118 0.000 0.819 17 A HN 0.201 nan 8.150 nan 0.000 0.442 18 V N 0.481 120.326 119.914 -0.114 0.000 2.332 18 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 18 V C 2.389 178.458 176.094 -0.042 0.000 1.055 18 V CA 2.330 64.573 62.300 -0.096 0.000 1.038 18 V CB -0.875 30.956 31.823 0.014 0.000 0.651 18 V HN 0.644 nan 8.190 nan 0.000 0.450 19 E N 0.276 120.467 120.200 -0.015 0.000 2.150 19 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 19 E C 2.331 178.953 176.600 0.038 0.000 0.985 19 E CA 1.137 57.547 56.400 0.018 0.000 0.814 19 E CB -0.289 29.420 29.700 0.015 0.000 0.752 19 E HN 0.612 nan 8.360 nan 0.000 0.466 20 A N 1.412 124.275 122.820 0.071 0.000 1.933 20 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 20 A C 2.203 179.829 177.584 0.070 0.000 1.175 20 A CA 0.936 53.050 52.037 0.129 0.000 0.628 20 A CB -0.568 18.615 19.000 0.306 0.000 0.814 20 A HN 0.121 nan 8.150 nan 0.000 0.444 21 L N -0.886 120.328 121.223 -0.016 0.000 2.083 21 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 21 L C 3.037 179.895 176.870 -0.019 0.000 1.083 21 L CA 1.046 55.818 54.840 -0.114 0.000 0.752 21 L CB -0.407 41.370 42.059 -0.469 0.000 0.899 21 L HN 0.440 nan 8.230 nan 0.000 0.433 22 A N -0.745 122.086 122.820 0.018 0.000 1.872 22 A HA -0.185 4.134 4.320 -0.002 0.000 0.214 22 A C 2.224 179.833 177.584 0.042 0.000 1.187 22 A CA 1.133 53.202 52.037 0.053 0.000 0.614 22 A CB -0.349 18.689 19.000 0.062 0.000 0.826 22 A HN 0.428 nan 8.150 nan 0.000 0.442 23 Q N -0.716 119.108 119.800 0.040 0.000 2.119 23 Q HA -0.022 4.316 4.340 -0.002 0.000 0.201 23 Q C 2.134 178.156 176.000 0.035 0.000 0.972 23 Q CA 1.190 57.016 55.803 0.038 0.000 0.847 23 Q CB -0.282 28.481 28.738 0.042 0.000 0.903 23 Q HN 0.648 nan 8.270 nan 0.000 0.433 24 A N 0.493 123.335 122.820 0.038 0.000 2.235 24 A HA -0.027 4.292 4.320 -0.002 0.000 0.208 24 A C 0.287 177.887 177.584 0.027 0.000 1.172 24 A CA -0.049 52.008 52.037 0.034 0.000 0.786 24 A CB 0.137 19.161 19.000 0.039 0.000 0.804 24 A HN 0.188 nan 8.150 nan 0.000 0.479 25 R N -1.977 118.541 120.500 0.029 0.000 3.422 25 R HA -0.188 4.151 4.340 -0.002 0.000 0.267 25 R C 0.356 176.672 176.300 0.027 0.000 1.074 25 R CA 0.769 56.886 56.100 0.029 0.000 0.718 25 R CB -2.933 27.380 30.300 0.022 0.000 1.157 25 R HN 0.883 nan 8.270 nan 0.000 0.440 26 A N 0.046 122.883 122.820 0.028 0.000 2.406 26 A HA 0.567 4.886 4.320 -0.002 0.000 0.243 26 A C 1.478 179.090 177.584 0.048 0.000 1.082 26 A CA 0.410 52.463 52.037 0.028 0.000 0.786 26 A CB 0.247 19.253 19.000 0.009 0.000 1.029 26 A HN 0.443 nan 8.150 nan 0.000 0.495 27 G N -0.049 108.773 108.800 0.036 0.000 2.597 27 G HA2 0.460 4.418 3.960 -0.002 0.000 0.194 27 G HA3 0.460 4.418 3.960 -0.002 0.000 0.194 27 G C 0.674 175.601 174.900 0.047 0.000 1.625 27 G CA 0.279 45.395 45.100 0.027 0.000 1.050 27 G HN 1.563 nan 8.290 nan 0.000 0.531 28 A N -0.824 121.977 122.820 -0.032 0.000 2.371 28 A HA 0.630 4.949 4.320 -0.002 0.000 0.257 28 A C -0.569 176.921 177.584 -0.157 0.000 1.089 28 A CA -0.051 51.880 52.037 -0.176 0.000 0.794 28 A CB -0.099 18.744 19.000 -0.263 0.000 1.029 28 A HN 1.317 nan 8.150 nan 0.000 0.488 29 F N -0.806 118.837 119.950 -0.512 0.000 2.654 29 F HA 0.818 5.344 4.527 -0.002 0.000 0.308 29 F C -1.848 173.550 175.800 -0.670 0.000 1.108 29 F CA -1.707 56.024 58.000 -0.449 0.000 0.957 29 F CB 1.131 40.006 39.000 -0.208 0.000 1.309 29 F HN 0.320 nan 8.300 nan 0.000 0.446 30 F N 1.041 120.975 119.950 -0.026 0.000 2.540 30 F HA 0.639 5.165 4.527 -0.002 0.000 0.317 30 F C 0.074 175.829 175.800 -0.075 0.000 1.104 30 F CA -0.979 56.932 58.000 -0.148 0.000 0.913 30 F CB 2.375 41.303 39.000 -0.120 0.000 1.170 30 F HN 0.579 nan 8.300 nan 0.000 0.450 31 S N 1.612 117.358 115.700 0.077 0.000 2.562 31 S HA 0.651 5.120 4.470 -0.002 0.000 0.275 31 S C -0.611 173.844 174.600 -0.242 0.000 1.281 31 S CA -0.596 57.515 58.200 -0.147 0.000 1.045 31 S CB 1.325 64.377 63.200 -0.246 0.000 0.962 31 S HN 0.333 nan 8.310 nan 0.000 0.503 32 V N 4.235 123.892 119.914 -0.428 0.000 2.409 32 V HA 0.386 4.505 4.120 -0.002 0.000 0.290 32 V C -1.112 174.809 176.094 -0.288 0.000 1.017 32 V CA -0.608 61.535 62.300 -0.260 0.000 0.841 32 V CB 0.782 32.432 31.823 -0.288 0.000 1.003 32 V HN 0.772 nan 8.190 nan 0.000 0.426 33 F N 5.172 125.147 119.950 0.041 0.000 2.424 33 F HA 0.382 4.909 4.527 -0.000 0.000 0.356 33 F C 1.444 177.295 175.800 0.085 0.000 1.110 33 F CA -0.538 57.495 58.000 0.056 0.000 1.161 33 F CB 1.201 40.222 39.000 0.037 0.000 1.115 33 F HN 0.585 nan 8.300 nan 0.000 0.507 34 I N -1.308 119.401 120.570 0.231 0.000 2.928 34 I HA -0.078 4.091 4.170 -0.002 0.000 0.266 34 I C 1.471 177.686 176.117 0.164 0.000 1.234 34 I CA 0.579 61.995 61.300 0.194 0.000 1.483 34 I CB -0.280 37.828 38.000 0.180 0.000 1.097 34 I HN 0.477 nan 8.210 nan 0.000 0.455 35 D N 2.574 123.079 120.400 0.175 0.000 2.268 35 D HA -0.248 4.391 4.640 -0.002 0.000 0.189 35 D C 0.680 177.033 176.300 0.087 0.000 1.010 35 D CA 2.068 56.139 54.000 0.118 0.000 0.862 35 D CB -0.298 40.563 40.800 0.103 0.000 0.943 35 D HN 0.580 nan 8.370 nan 0.000 0.451 36 D N 0.713 121.166 120.400 0.089 0.000 2.722 36 D HA 0.064 4.703 4.640 -0.002 0.000 0.239 36 D C -0.300 176.042 176.300 0.070 0.000 1.249 36 D CA 0.073 54.112 54.000 0.065 0.000 0.830 36 D CB 0.347 41.176 40.800 0.049 0.000 1.025 36 D HN 0.095 nan 8.370 nan 0.000 0.486 37 D N 0.429 120.879 120.400 0.083 0.000 2.402 37 D HA 0.252 4.891 4.640 -0.002 0.000 0.252 37 D C 1.015 177.358 176.300 0.072 0.000 1.294 37 D CA -0.557 53.492 54.000 0.081 0.000 0.948 37 D CB 1.518 42.381 40.800 0.107 0.000 1.202 37 D HN -0.022 nan 8.370 nan 0.000 0.561 38 A N 3.463 126.314 122.820 0.052 0.000 1.892 38 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 38 A C 2.105 179.711 177.584 0.037 0.000 1.188 38 A CA 2.266 54.327 52.037 0.040 0.000 0.631 38 A CB -0.441 18.576 19.000 0.028 0.000 0.822 38 A HN 0.616 nan 8.150 nan 0.000 0.447 39 A N -0.515 122.329 122.820 0.039 0.000 1.877 39 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 39 A C 2.187 179.792 177.584 0.036 0.000 1.186 39 A CA 1.559 53.612 52.037 0.028 0.000 0.620 39 A CB -0.587 18.433 19.000 0.033 0.000 0.822 39 A HN 0.489 nan 8.150 nan 0.000 0.443 40 L N -0.932 120.344 121.223 0.089 0.000 2.141 40 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 40 L C 2.668 179.631 176.870 0.155 0.000 1.094 40 L CA 0.984 55.923 54.840 0.165 0.000 0.763 40 L CB -0.477 41.705 42.059 0.205 0.000 0.908 40 L HN 0.356 nan 8.230 nan 0.000 0.437 41 E N 0.251 120.512 120.200 0.102 0.000 2.077 41 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 41 E C 2.399 179.024 176.600 0.041 0.000 0.989 41 E CA 1.759 58.208 56.400 0.082 0.000 0.800 41 E CB -0.053 29.684 29.700 0.063 0.000 0.746 41 E HN 0.513 nan 8.360 nan 0.000 0.452 42 S N 0.269 115.974 115.700 0.008 0.000 2.406 42 S HA 0.019 4.487 4.470 -0.002 0.000 0.228 42 S C 2.152 176.700 174.600 -0.087 0.000 1.020 42 S CA 1.014 59.198 58.200 -0.028 0.000 0.965 42 S CB 0.020 63.203 63.200 -0.029 0.000 0.798 42 S HN 0.232 nan 8.310 nan 0.000 0.488 43 A N 0.165 122.894 122.820 -0.153 0.000 1.930 43 A HA 0.277 4.596 4.320 -0.002 0.000 0.215 43 A C 1.551 178.807 177.584 -0.547 0.000 1.176 43 A CA 0.747 52.548 52.037 -0.394 0.000 0.632 43 A CB -0.511 18.151 19.000 -0.563 0.000 0.819 43 A HN 0.672 nan 8.150 nan 0.000 0.445 44 Y N -1.503 118.751 120.300 -0.077 0.000 2.527 44 Y HA 0.265 4.814 4.550 -0.002 0.000 0.247 44 Y C 2.287 178.179 175.900 -0.013 0.000 1.138 44 Y CA -0.269 57.795 58.100 -0.060 0.000 1.228 44 Y CB -0.078 38.322 38.460 -0.099 0.000 1.252 44 Y HN 0.277 nan 8.280 nan 0.000 0.531 45 G N 0.489 109.355 108.800 0.109 0.000 2.532 45 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.222 45 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.222 45 G C 1.209 176.146 174.900 0.062 0.000 1.102 45 G CA 1.216 46.364 45.100 0.080 0.000 0.742 45 G HN 0.243 nan 8.290 nan 0.000 0.577 46 L N -1.236 120.019 121.223 0.053 0.000 2.766 46 L HA 0.407 4.746 4.340 -0.002 0.000 0.242 46 L C 2.334 179.244 176.870 0.067 0.000 1.136 46 L CA 0.354 55.222 54.840 0.046 0.000 0.933 46 L CB 0.345 42.420 42.059 0.027 0.000 1.241 46 L HN 0.104 nan 8.230 nan 0.000 0.522 47 R N -1.242 119.316 120.500 0.096 0.000 2.316 47 R HA 0.229 4.568 4.340 -0.002 0.000 0.201 47 R C 0.498 176.889 176.300 0.152 0.000 0.888 47 R CA 0.057 56.236 56.100 0.131 0.000 1.041 47 R CB 0.337 30.726 30.300 0.148 0.000 1.115 47 R HN 0.120 nan 8.270 nan 0.000 0.559 48 V N 2.067 122.059 119.914 0.130 0.000 2.814 48 V HA 0.084 4.203 4.120 -0.002 0.000 0.307 48 V C -2.027 174.046 176.094 -0.035 0.000 1.089 48 V CA -1.588 60.755 62.300 0.071 0.000 1.212 48 V CB -0.242 31.607 31.823 0.044 0.000 0.912 48 V HN 0.031 nan 8.190 nan 0.000 0.497 49 P HA 0.419 nan 4.420 nan 0.000 0.279 49 P C -0.877 176.543 177.300 0.200 0.000 1.239 49 P CA -0.249 62.843 63.100 -0.013 0.000 0.789 49 P CB 1.613 33.220 31.700 -0.156 0.000 0.933 50 V N 4.407 124.423 119.914 0.171 0.000 2.638 50 V HA 0.331 4.450 4.120 -0.002 0.000 0.306 50 V C 0.279 176.436 176.094 0.104 0.000 1.052 50 V CA -0.739 61.676 62.300 0.192 0.000 0.885 50 V CB 2.039 33.985 31.823 0.206 0.000 0.999 50 V HN 0.449 nan 8.190 nan 0.000 0.424 51 L N 4.921 126.116 121.223 -0.046 0.000 2.309 51 L HA 0.683 5.022 4.340 -0.002 0.000 0.282 51 L C 0.040 176.902 176.870 -0.013 0.000 1.036 51 L CA -0.374 54.382 54.840 -0.141 0.000 0.806 51 L CB 1.509 43.293 42.059 -0.460 0.000 1.220 51 L HN 0.596 nan 8.230 nan 0.000 0.429 52 R N 2.210 122.811 120.500 0.169 0.000 2.575 52 R HA 0.331 4.670 4.340 -0.002 0.000 0.293 52 R C -1.492 174.996 176.300 0.313 0.000 0.983 52 R CA -0.667 55.618 56.100 0.308 0.000 0.887 52 R CB 1.757 32.274 30.300 0.361 0.000 1.184 52 R HN 0.713 nan 8.270 nan 0.000 0.445 53 D N 3.966 124.572 120.400 0.343 0.000 2.440 53 D HA 0.469 5.108 4.640 -0.002 0.000 0.258 53 D C -2.285 174.078 176.300 0.105 0.000 1.092 53 D CA -1.857 52.240 54.000 0.161 0.000 1.016 53 D CB 0.242 41.022 40.800 -0.033 0.000 1.141 53 D HN 0.177 nan 8.370 nan 0.000 0.552 57 R N 0.836 121.445 120.500 0.182 0.000 2.594 57 R HA 0.521 4.860 4.340 -0.002 0.000 0.272 57 R C -0.493 176.078 176.300 0.450 0.000 1.074 57 R CA 0.386 56.655 56.100 0.282 0.000 1.105 57 R CB 0.715 31.162 30.300 0.246 0.000 1.008 57 R HN 0.254 nan 8.270 nan 0.000 0.472 58 E N 1.403 121.826 120.200 0.371 0.000 2.293 58 E HA 0.301 4.650 4.350 -0.002 0.000 0.270 58 E C -1.501 175.030 176.600 -0.116 0.000 0.879 58 E CA -0.965 55.547 56.400 0.186 0.000 0.756 58 E CB 2.262 32.063 29.700 0.169 0.000 1.208 58 E HN 0.090 nan 8.360 nan 0.000 0.428 59 L N 2.811 123.705 121.223 -0.547 0.000 2.343 59 L HA 0.404 4.743 4.340 -0.002 0.000 0.278 59 L C -1.416 175.281 176.870 -0.289 0.000 0.996 59 L CA -0.431 53.940 54.840 -0.783 0.000 0.831 59 L CB 1.232 42.220 42.059 -1.784 0.000 1.232 59 L HN 0.370 nan 8.230 nan 0.000 0.413 60 D N 3.978 124.348 120.400 -0.050 0.000 2.225 60 D HA 0.148 4.787 4.640 -0.002 0.000 0.249 60 D C -0.578 175.911 176.300 0.314 0.000 1.052 60 D CA -0.081 54.017 54.000 0.163 0.000 0.909 60 D CB 1.200 42.066 40.800 0.110 0.000 1.186 60 D HN 0.496 nan 8.370 nan 0.000 0.431 61 W N 3.645 125.028 121.300 0.137 0.000 2.170 61 W HA 0.118 4.778 4.660 -0.001 0.000 0.342 61 W C -2.164 174.324 176.519 -0.052 0.000 1.294 61 W CA -0.919 56.360 57.345 -0.110 0.000 1.246 61 W CB 0.417 29.730 29.460 -0.245 0.000 1.156 61 W HN 0.240 nan 8.180 nan 0.000 0.572 62 P HA 0.382 nan 4.420 nan 0.000 0.284 62 P C -1.663 175.054 177.300 -0.973 0.000 1.258 62 P CA -0.107 61.864 63.100 -1.882 0.000 0.824 62 P CB 1.175 32.028 31.700 -1.413 0.000 1.038 63 F N -0.764 118.508 119.950 -1.130 0.000 2.623 63 F HA 0.458 4.984 4.527 -0.002 0.000 0.323 63 F C -0.748 174.809 175.800 -0.405 0.000 1.158 63 F CA -1.222 56.458 58.000 -0.534 0.000 1.030 63 F CB 0.935 39.748 39.000 -0.312 0.000 1.280 63 F HN 0.158 nan 8.300 nan 0.000 0.474 64 D N 2.346 122.716 120.400 -0.049 0.000 2.478 64 D HA 0.588 5.227 4.640 -0.002 0.000 0.263 64 D C 1.161 177.515 176.300 0.089 0.000 1.153 64 D CA -0.349 53.650 54.000 -0.002 0.000 1.038 64 D CB 0.937 41.711 40.800 -0.044 0.000 1.120 64 D HN 0.711 nan 8.370 nan 0.000 0.564 65 A N 0.037 122.899 122.820 0.071 0.000 1.892 65 A HA -0.101 4.217 4.320 -0.002 0.000 0.218 65 A C -0.353 177.261 177.584 0.050 0.000 1.188 65 A CA 1.938 54.015 52.037 0.067 0.000 0.631 65 A CB -1.946 17.082 19.000 0.048 0.000 0.822 65 A HN 0.710 nan 8.150 nan 0.000 0.447 66 P HA -0.173 nan 4.420 nan 0.000 0.217 66 P C 1.603 178.923 177.300 0.034 0.000 1.150 66 P CA 1.401 64.518 63.100 0.027 0.000 0.832 66 P CB -0.199 31.510 31.700 0.015 0.000 0.787 67 R N -0.449 120.071 120.500 0.033 0.000 2.075 67 R HA -0.092 4.247 4.340 -0.002 0.000 0.232 67 R C 2.369 178.699 176.300 0.049 0.000 1.126 67 R CA 0.838 56.958 56.100 0.034 0.000 0.963 67 R CB -0.779 29.529 30.300 0.013 0.000 0.858 67 R HN 0.050 nan 8.270 nan 0.000 0.435 68 L N 1.254 122.497 121.223 0.033 0.000 1.994 68 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 68 L C 2.411 179.343 176.870 0.104 0.000 1.071 68 L CA 1.901 56.742 54.840 0.002 0.000 0.745 68 L CB -0.796 41.248 42.059 -0.024 0.000 0.892 68 L HN 0.048 nan 8.230 nan 0.000 0.431 69 R N 0.464 121.004 120.500 0.067 0.000 2.105 69 R HA -0.077 4.262 4.340 -0.002 0.000 0.239 69 R C 2.038 178.368 176.300 0.050 0.000 1.135 69 R CA 1.871 58.002 56.100 0.051 0.000 0.967 69 R CB -1.138 29.181 30.300 0.032 0.000 0.861 69 R HN 0.517 nan 8.270 nan 0.000 0.442 70 A N -0.767 122.092 122.820 0.065 0.000 1.898 70 A HA -0.125 4.193 4.320 -0.002 0.000 0.216 70 A C 2.135 179.770 177.584 0.084 0.000 1.181 70 A CA 1.237 53.308 52.037 0.056 0.000 0.620 70 A CB -1.156 17.877 19.000 0.054 0.000 0.819 70 A HN 0.656 nan 8.150 nan 0.000 0.442 71 W N 0.880 122.137 121.300 -0.071 0.000 2.335 71 W HA -0.178 4.481 4.660 -0.002 0.000 0.311 71 W C 1.718 178.193 176.519 -0.072 0.000 1.213 71 W CA 1.965 59.261 57.345 -0.081 0.000 1.274 71 W CB -0.433 28.951 29.460 -0.128 0.000 1.148 71 W HN 0.250 nan 8.180 nan 0.000 0.498 72 L N 0.332 121.505 121.223 -0.085 0.000 2.012 72 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 72 L C 2.071 178.794 176.870 -0.245 0.000 1.073 72 L CA 1.818 56.488 54.840 -0.284 0.000 0.748 72 L CB -0.982 41.028 42.059 -0.082 0.000 0.891 72 L HN -0.112 nan 8.230 nan 0.000 0.431 73 D N 0.021 120.345 120.400 -0.127 0.000 2.348 73 D HA -0.059 4.580 4.640 -0.002 0.000 0.216 73 D C 1.910 178.141 176.300 -0.115 0.000 0.970 73 D CA 1.053 54.992 54.000 -0.101 0.000 0.889 73 D CB 0.141 40.910 40.800 -0.051 0.000 0.912 73 D HN 0.306 nan 8.370 nan 0.000 0.524 74 A N 0.243 122.972 122.820 -0.151 0.000 2.251 74 A HA 0.410 4.729 4.320 -0.002 0.000 0.209 74 A C 1.243 178.718 177.584 -0.182 0.000 1.187 74 A CA 0.184 52.141 52.037 -0.133 0.000 0.823 74 A CB -0.029 18.915 19.000 -0.093 0.000 0.846 74 A HN 0.162 nan 8.150 nan 0.000 0.486 75 A N 1.402 124.068 122.820 -0.257 0.000 2.371 75 A HA 0.563 4.882 4.320 -0.002 0.000 0.257 75 A C -1.341 176.153 177.584 -0.150 0.000 1.089 75 A CA -0.917 50.971 52.037 -0.249 0.000 0.794 75 A CB -0.162 18.640 19.000 -0.331 0.000 1.029 75 A HN 0.407 nan 8.150 nan 0.000 0.488 76 P HA 0.000 nan 4.420 nan 0.000 0.216 76 P CA 0.000 63.032 63.100 -0.114 0.000 0.800 76 P CB 0.000 31.653 31.700 -0.078 0.000 0.726