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 3q1j_1_A DATA FIRST_RESID 4 DATA SEQUENCE HPPNRRGISF EVGAQLEARD RLKNWYPAHI EDIDYEEGKV LIHFKRWNHR DATA SEQUENCE YDEWFCWDSP YLRPLE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.053 175.328 -0.459 0.000 0.993 4 H CA 0.000 56.072 56.048 0.041 0.000 1.023 4 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 5 P HA 0.248 nan 4.420 nan 0.000 0.266 5 P C -2.314 174.452 177.300 -0.890 0.000 1.195 5 P CA -0.857 61.282 63.100 -1.601 0.000 0.768 5 P CB 0.071 31.278 31.700 -0.822 0.000 0.838 6 P HA 0.154 nan 4.420 nan 0.000 0.278 6 P C -0.674 176.557 177.300 -0.115 0.000 1.258 6 P CA -0.371 62.496 63.100 -0.389 0.000 0.811 6 P CB 0.540 32.050 31.700 -0.316 0.000 1.063 7 N N 1.736 120.416 118.700 -0.033 0.000 2.500 7 N HA 0.164 4.952 4.740 0.080 0.000 0.236 7 N C -0.761 174.780 175.510 0.052 0.000 1.022 7 N CA -0.220 52.846 53.050 0.027 0.000 0.935 7 N CB -0.180 38.306 38.487 -0.003 0.000 1.147 7 N HN 0.253 nan 8.380 nan 0.000 0.512 8 R N 1.297 121.857 120.500 0.101 0.000 2.599 8 R HA 0.570 4.958 4.340 0.080 0.000 0.295 8 R C 0.187 176.488 176.300 0.002 0.000 0.963 8 R CA -0.883 55.261 56.100 0.074 0.000 0.883 8 R CB 1.101 31.499 30.300 0.163 0.000 1.171 8 R HN 0.502 nan 8.270 nan 0.000 0.450 9 R N 0.950 121.439 120.500 -0.018 0.000 2.585 9 R HA 0.263 4.651 4.340 0.080 0.000 0.275 9 R C 1.246 177.502 176.300 -0.074 0.000 1.018 9 R CA 0.715 56.788 56.100 -0.044 0.000 1.072 9 R CB -0.995 29.280 30.300 -0.042 0.000 0.953 9 R HN 1.021 nan 8.270 nan 0.000 0.419 10 G N 0.468 109.217 108.800 -0.085 0.000 2.220 10 G HA2 -0.254 3.754 3.960 0.080 0.000 0.269 10 G HA3 -0.254 3.754 3.960 0.080 0.000 0.269 10 G C 0.287 175.097 174.900 -0.150 0.000 0.977 10 G CA 0.801 45.837 45.100 -0.107 0.000 0.634 10 G HN 0.878 nan 8.290 nan 0.000 0.539 11 I N 1.059 121.512 120.570 -0.195 0.000 2.474 11 I HA 0.547 4.765 4.170 0.080 0.000 0.294 11 I C -0.146 175.726 176.117 -0.409 0.000 1.005 11 I CA -0.695 60.395 61.300 -0.350 0.000 1.113 11 I CB 2.287 39.996 38.000 -0.485 0.000 1.289 11 I HN -0.003 nan 8.210 nan 0.000 0.436 12 S N 5.256 120.701 115.700 -0.425 0.000 2.456 12 S HA 0.476 4.995 4.470 0.080 0.000 0.316 12 S C -0.461 173.899 174.600 -0.398 0.000 1.089 12 S CA -0.451 57.570 58.200 -0.299 0.000 1.101 12 S CB 0.460 63.573 63.200 -0.145 0.000 0.995 12 S HN 0.283 nan 8.310 nan 0.000 0.468 13 F N 3.221 123.162 119.950 -0.015 0.000 2.605 13 F HA 0.321 4.896 4.527 0.080 0.000 0.352 13 F C 0.929 176.761 175.800 0.053 0.000 1.236 13 F CA -0.100 57.907 58.000 0.013 0.000 1.267 13 F CB 0.064 39.042 39.000 -0.037 0.000 1.632 13 F HN 0.349 nan 8.300 nan 0.000 0.639 14 E N 0.588 120.863 120.200 0.125 0.000 2.331 14 E HA 0.295 4.693 4.350 0.080 0.000 0.275 14 E C -0.757 175.901 176.600 0.097 0.000 0.895 14 E CA -0.879 55.595 56.400 0.124 0.000 0.753 14 E CB 2.812 32.553 29.700 0.068 0.000 1.216 14 E HN -0.079 nan 8.360 nan 0.000 0.434 15 V N 1.585 121.568 119.914 0.115 0.000 2.557 15 V HA 0.234 4.402 4.120 0.080 0.000 0.301 15 V C 1.484 177.599 176.094 0.036 0.000 1.026 15 V CA 1.775 64.127 62.300 0.088 0.000 1.137 15 V CB 0.140 32.022 31.823 0.098 0.000 0.917 15 V HN 1.043 nan 8.190 nan 0.000 0.484 16 G N 3.456 112.261 108.800 0.010 0.000 2.175 16 G HA2 -0.091 3.917 3.960 0.080 0.000 0.244 16 G HA3 -0.091 3.917 3.960 0.080 0.000 0.244 16 G C 0.381 175.249 174.900 -0.054 0.000 0.982 16 G CA 0.108 45.163 45.100 -0.074 0.000 0.641 16 G HN 1.526 nan 8.290 nan 0.000 0.527 17 A N 0.439 123.250 122.820 -0.015 0.000 2.388 17 A HA 0.648 5.016 4.320 0.080 0.000 0.257 17 A C 0.481 178.049 177.584 -0.028 0.000 1.095 17 A CA 0.140 52.152 52.037 -0.042 0.000 0.791 17 A CB 0.405 19.360 19.000 -0.075 0.000 1.029 17 A HN 0.343 nan 8.150 nan 0.000 0.489 18 Q N 0.766 120.536 119.800 -0.050 0.000 2.222 18 Q HA 0.714 5.102 4.340 0.080 0.000 0.252 18 Q C -0.123 175.818 176.000 -0.099 0.000 0.926 18 Q CA -0.283 55.493 55.803 -0.044 0.000 0.899 18 Q CB 1.708 30.423 28.738 -0.039 0.000 1.250 18 Q HN 0.829 nan 8.270 nan 0.000 0.441 19 L N -2.470 118.686 121.223 -0.111 0.000 2.910 19 L HA 0.635 5.024 4.340 0.080 0.000 0.271 19 L C -1.097 175.703 176.870 -0.118 0.000 1.056 19 L CA -1.056 53.704 54.840 -0.133 0.000 1.006 19 L CB 1.944 43.902 42.059 -0.169 0.000 1.589 19 L HN 0.395 nan 8.230 nan 0.000 0.365 20 E N -0.027 120.125 120.200 -0.081 0.000 2.288 20 E HA 0.806 5.204 4.350 0.080 0.000 0.268 20 E C -1.392 175.284 176.600 0.126 0.000 0.885 20 E CA -0.835 55.581 56.400 0.027 0.000 0.767 20 E CB 2.533 32.272 29.700 0.064 0.000 1.220 20 E HN 0.833 nan 8.360 nan 0.000 0.427 21 A N 2.646 125.580 122.820 0.191 0.000 2.498 21 A HA 0.592 4.960 4.320 0.080 0.000 0.298 21 A C -1.037 176.698 177.584 0.252 0.000 1.075 21 A CA -0.685 51.416 52.037 0.108 0.000 0.714 21 A CB 1.547 20.249 19.000 -0.497 0.000 1.299 21 A HN 0.597 nan 8.150 nan 0.000 0.407 22 R N 1.227 121.637 120.500 -0.150 0.000 2.216 22 R HA 0.319 4.707 4.340 0.080 0.000 0.332 22 R C -0.499 175.784 176.300 -0.029 0.000 1.056 22 R CA -0.336 55.478 56.100 -0.476 0.000 0.901 22 R CB 0.242 29.960 30.300 -0.969 0.000 1.039 22 R HN 0.886 nan 8.270 nan 0.000 0.456 23 D N 2.809 123.098 120.400 -0.186 0.000 2.384 23 D HA 0.043 4.731 4.640 0.080 0.000 0.244 23 D C 1.227 177.411 176.300 -0.194 0.000 1.251 23 D CA -0.211 53.549 54.000 -0.400 0.000 0.961 23 D CB 0.521 40.802 40.800 -0.864 0.000 1.116 23 D HN 0.434 nan 8.370 nan 0.000 0.484 24 R N 0.050 120.463 120.500 -0.145 0.000 2.293 24 R HA 0.029 4.417 4.340 0.080 0.000 0.219 24 R C 1.739 177.960 176.300 -0.132 0.000 1.091 24 R CA 1.434 57.466 56.100 -0.114 0.000 1.004 24 R CB -1.232 29.022 30.300 -0.076 0.000 0.865 24 R HN 0.628 nan 8.270 nan 0.000 0.469 25 L N -0.047 121.092 121.223 -0.140 0.000 2.700 25 L HA 0.187 4.575 4.340 0.080 0.000 0.234 25 L C -0.148 176.653 176.870 -0.116 0.000 1.156 25 L CA -0.146 54.614 54.840 -0.132 0.000 0.946 25 L CB 0.078 42.047 42.059 -0.151 0.000 1.216 25 L HN 0.380 nan 8.230 nan 0.000 0.493 26 K N 1.062 121.376 120.400 -0.143 0.000 3.150 26 K HA -0.146 4.222 4.320 0.080 0.000 0.267 26 K C -0.641 175.864 176.600 -0.159 0.000 1.028 26 K CA 0.302 56.492 56.287 -0.161 0.000 0.753 26 K CB -1.650 30.791 32.500 -0.099 0.000 1.288 26 K HN 0.363 nan 8.250 nan 0.000 0.473 27 N N 0.280 118.878 118.700 -0.169 0.000 2.354 27 N HA 0.239 5.028 4.740 0.080 0.000 0.287 27 N C -0.555 174.921 175.510 -0.057 0.000 1.016 27 N CA -0.463 52.550 53.050 -0.061 0.000 0.871 27 N CB 0.691 39.198 38.487 0.034 0.000 1.299 27 N HN 0.130 nan 8.380 nan 0.000 0.482 28 W N 2.147 123.532 121.300 0.142 0.000 2.446 28 W HA 0.183 4.858 4.660 0.024 0.000 0.316 28 W C -0.025 176.608 176.519 0.190 0.000 1.376 28 W CA -0.208 57.224 57.345 0.145 0.000 1.300 28 W CB 0.177 29.688 29.460 0.084 0.000 1.351 28 W HN 0.391 nan 8.180 nan 0.000 0.530 29 Y N 6.011 126.490 120.300 0.297 0.000 2.462 29 Y HA 0.407 4.998 4.550 0.068 0.000 0.346 29 Y C -1.946 174.054 175.900 0.167 0.000 0.976 29 Y CA -3.155 55.070 58.100 0.209 0.000 1.044 29 Y CB 1.835 40.379 38.460 0.141 0.000 1.230 29 Y HN 0.154 nan 8.280 nan 0.000 0.455 30 P HA 0.248 nan 4.420 nan 0.000 0.265 30 P C -1.238 175.972 177.300 -0.150 0.000 1.193 30 P CA 0.455 63.406 63.100 -0.249 0.000 0.765 30 P CB 1.068 32.568 31.700 -0.333 0.000 0.823 31 A N 2.886 125.590 122.820 -0.193 0.000 2.567 31 A HA 0.814 5.182 4.320 0.080 0.000 0.289 31 A C -0.893 176.575 177.584 -0.193 0.000 1.177 31 A CA -0.576 51.254 52.037 -0.345 0.000 0.694 31 A CB 1.519 20.112 19.000 -0.677 0.000 1.292 31 A HN 0.843 nan 8.150 nan 0.000 0.425 32 H N -1.044 117.915 119.070 -0.185 0.000 2.985 32 H HA 0.637 5.242 4.556 0.080 0.000 0.360 32 H C -1.640 173.626 175.328 -0.102 0.000 1.221 32 H CA -1.015 54.969 56.048 -0.108 0.000 1.121 32 H CB 1.157 30.898 29.762 -0.036 0.000 1.854 32 H HN 0.511 nan 8.280 nan 0.000 0.551 33 I N 2.371 123.031 120.570 0.150 0.000 2.322 33 I HA 0.014 4.233 4.170 0.080 0.000 0.292 33 I C 0.883 177.100 176.117 0.168 0.000 1.060 33 I CA -0.166 61.190 61.300 0.093 0.000 1.309 33 I CB 1.222 39.273 38.000 0.086 0.000 1.415 33 I HN 0.608 nan 8.210 nan 0.000 0.492 34 E N 3.207 123.466 120.200 0.097 0.000 2.216 34 E HA 0.054 4.452 4.350 0.080 0.000 0.192 34 E C -0.071 176.549 176.600 0.033 0.000 0.973 34 E CA 0.770 57.221 56.400 0.085 0.000 0.851 34 E CB 0.466 30.175 29.700 0.015 0.000 0.804 34 E HN 0.593 nan 8.360 nan 0.000 0.477 35 D N -0.999 119.395 120.400 -0.011 0.000 2.648 35 D HA 0.377 5.065 4.640 0.080 0.000 0.244 35 D C -1.369 175.014 176.300 0.138 0.000 1.244 35 D CA -0.513 53.530 54.000 0.072 0.000 0.772 35 D CB 1.700 42.560 40.800 0.099 0.000 1.379 35 D HN -0.178 nan 8.370 nan 0.000 0.428 36 I N 1.368 122.065 120.570 0.211 0.000 2.533 36 I HA 0.246 4.465 4.170 0.080 0.000 0.290 36 I C -0.898 175.264 176.117 0.074 0.000 1.056 36 I CA -0.807 60.553 61.300 0.100 0.000 1.057 36 I CB 2.141 40.022 38.000 -0.198 0.000 1.240 36 I HN 0.145 nan 8.210 nan 0.000 0.423 37 D N 5.435 125.849 120.400 0.023 0.000 2.473 37 D HA 0.200 4.888 4.640 0.080 0.000 0.226 37 D C 0.256 176.412 176.300 -0.241 0.000 1.089 37 D CA -0.259 53.679 54.000 -0.103 0.000 0.883 37 D CB 0.529 41.135 40.800 -0.322 0.000 1.029 37 D HN 0.331 nan 8.370 nan 0.000 0.517 38 Y N 1.570 121.904 120.300 0.056 0.000 2.509 38 Y HA -0.029 4.570 4.550 0.082 0.000 0.293 38 Y C 2.100 178.001 175.900 0.001 0.000 1.133 38 Y CA 0.458 58.642 58.100 0.140 0.000 1.283 38 Y CB 0.082 38.683 38.460 0.234 0.000 1.001 38 Y HN 0.376 nan 8.280 nan 0.000 0.555 39 E N 1.039 121.267 120.200 0.047 0.000 2.051 39 E HA -0.128 4.271 4.350 0.080 0.000 0.189 39 E C 1.249 177.770 176.600 -0.132 0.000 0.979 39 E CA 1.476 57.866 56.400 -0.017 0.000 0.803 39 E CB -0.037 29.648 29.700 -0.024 0.000 0.761 39 E HN 0.501 nan 8.360 nan 0.000 0.451 40 E N -0.870 119.180 120.200 -0.250 0.000 2.479 40 E HA 0.204 4.602 4.350 0.080 0.000 0.193 40 E C 0.316 176.618 176.600 -0.497 0.000 1.049 40 E CA 0.305 56.521 56.400 -0.306 0.000 0.870 40 E CB 0.382 29.903 29.700 -0.299 0.000 0.944 40 E HN 0.353 nan 8.360 nan 0.000 0.492 41 G N 2.455 110.760 108.800 -0.824 0.000 2.298 41 G HA2 -0.309 3.699 3.960 0.080 0.000 0.287 41 G HA3 -0.309 3.699 3.960 0.080 0.000 0.287 41 G C -0.263 173.682 174.900 -1.591 0.000 1.075 41 G CA 0.478 44.452 45.100 -1.877 0.000 0.960 41 G HN 0.133 nan 8.290 nan 0.000 0.502 42 K N -1.033 118.850 120.400 -0.863 0.000 2.328 42 K HA 0.746 5.115 4.320 0.080 0.000 0.246 42 K C 0.099 176.771 176.600 0.120 0.000 0.955 42 K CA -0.760 55.376 56.287 -0.252 0.000 0.817 42 K CB 2.945 35.381 32.500 -0.106 0.000 1.208 42 K HN 0.591 nan 8.250 nan 0.000 0.432 43 V N 0.000 120.128 119.914 0.356 0.000 2.540 43 V HA 0.498 4.666 4.120 0.080 0.000 0.302 43 V C -0.827 175.380 176.094 0.189 0.000 1.035 43 V CA -1.147 61.359 62.300 0.345 0.000 0.873 43 V CB 1.362 33.396 31.823 0.351 0.000 0.992 43 V HN 0.602 nan 8.190 nan 0.000 0.428 44 L N 5.930 126.993 121.223 -0.266 0.000 2.281 44 L HA 0.559 4.947 4.340 0.080 0.000 0.285 44 L C -0.386 176.301 176.870 -0.304 0.000 1.074 44 L CA 0.131 54.511 54.840 -0.766 0.000 0.817 44 L CB 0.478 41.713 42.059 -1.373 0.000 1.168 44 L HN 0.618 nan 8.230 nan 0.000 0.434 45 I N 5.077 125.520 120.570 -0.212 0.000 2.412 45 I HA 0.259 4.477 4.170 0.080 0.000 0.296 45 I C -0.604 175.310 176.117 -0.338 0.000 0.987 45 I CA -0.474 60.669 61.300 -0.261 0.000 1.180 45 I CB 1.228 39.066 38.000 -0.269 0.000 1.340 45 I HN 0.678 nan 8.210 nan 0.000 0.455 46 H N 6.243 124.962 119.070 -0.586 0.000 2.646 46 H HA 0.459 5.066 4.556 0.084 0.000 0.328 46 H C -1.310 173.582 175.328 -0.727 0.000 0.998 46 H CA -0.437 55.249 56.048 -0.604 0.000 1.225 46 H CB 0.741 30.128 29.762 -0.625 0.000 1.457 46 H HN 0.268 nan 8.280 nan 0.000 0.505 47 F N 3.594 122.928 119.950 -1.026 0.000 2.472 47 F HA 0.259 4.831 4.527 0.075 0.000 0.364 47 F C 1.196 176.396 175.800 -1.000 0.000 1.090 47 F CA -0.038 57.326 58.000 -1.060 0.000 1.188 47 F CB 0.259 38.129 39.000 -1.883 0.000 1.105 47 F HN 0.664 nan 8.300 nan 0.000 0.536 48 K N 2.820 123.069 120.400 -0.253 0.000 2.477 48 K HA 0.356 4.724 4.320 0.080 0.000 0.275 48 K C 1.059 177.816 176.600 0.260 0.000 1.054 48 K CA 0.567 56.886 56.287 0.053 0.000 1.135 48 K CB -0.973 31.634 32.500 0.179 0.000 0.854 48 K HN 1.344 nan 8.250 nan 0.000 0.484 49 R N -0.257 120.404 120.500 0.269 0.000 3.936 49 R HA -0.133 4.255 4.340 0.080 0.000 0.366 49 R C -0.010 176.508 176.300 0.363 0.000 1.158 49 R CA 1.846 58.133 56.100 0.312 0.000 0.969 49 R CB -2.889 27.576 30.300 0.274 0.000 1.504 49 R HN 1.142 nan 8.270 nan 0.000 0.538 50 W N -0.718 120.561 121.300 -0.035 0.000 2.415 50 W HA 0.626 5.327 4.660 0.069 0.000 0.355 50 W C 1.089 177.674 176.519 0.109 0.000 1.161 50 W CA -0.254 57.084 57.345 -0.011 0.000 1.315 50 W CB 0.478 29.893 29.460 -0.075 0.000 1.261 50 W HN 0.801 nan 8.180 nan 0.000 0.636 51 N N 1.313 120.246 118.700 0.389 0.000 2.483 51 N HA -0.029 4.760 4.740 0.080 0.000 0.264 51 N C 0.624 176.347 175.510 0.356 0.000 1.197 51 N CA -0.000 53.243 53.050 0.322 0.000 0.927 51 N CB -0.215 38.405 38.487 0.220 0.000 1.065 51 N HN 0.682 nan 8.380 nan 0.000 0.461 52 H N -0.123 119.103 119.070 0.259 0.000 2.568 52 H HA -0.084 4.522 4.556 0.083 0.000 0.281 52 H C 2.140 177.540 175.328 0.119 0.000 1.028 52 H CA 0.817 56.998 56.048 0.222 0.000 1.199 52 H CB 0.372 30.191 29.762 0.095 0.000 1.352 52 H HN 0.718 nan 8.280 nan 0.000 0.605 53 R N 0.676 121.240 120.500 0.106 0.000 2.148 53 R HA -0.128 4.260 4.340 0.080 0.000 0.227 53 R C 0.522 176.737 176.300 -0.142 0.000 1.103 53 R CA 1.124 57.144 56.100 -0.133 0.000 0.983 53 R CB 0.039 30.094 30.300 -0.407 0.000 0.874 53 R HN 0.344 nan 8.270 nan 0.000 0.451 54 Y N 0.552 120.986 120.300 0.222 0.000 2.571 54 Y HA 0.204 4.805 4.550 0.085 0.000 0.275 54 Y C -0.264 175.809 175.900 0.289 0.000 1.179 54 Y CA -1.154 57.113 58.100 0.278 0.000 1.242 54 Y CB 0.438 39.151 38.460 0.421 0.000 1.126 54 Y HN -0.044 nan 8.280 nan 0.000 0.524 55 D N 1.774 122.354 120.400 0.300 0.000 2.399 55 D HA 0.099 4.787 4.640 0.080 0.000 0.241 55 D C -0.126 176.226 176.300 0.086 0.000 1.133 55 D CA 0.525 54.619 54.000 0.156 0.000 0.890 55 D CB 0.907 41.762 40.800 0.091 0.000 1.201 55 D HN 0.339 nan 8.370 nan 0.000 0.432 56 E N 0.470 120.680 120.200 0.017 0.000 2.383 56 E HA 0.340 4.739 4.350 0.080 0.000 0.275 56 E C -1.211 175.339 176.600 -0.083 0.000 0.918 56 E CA -0.884 55.509 56.400 -0.012 0.000 0.764 56 E CB 1.136 30.851 29.700 0.026 0.000 1.252 56 E HN 0.327 nan 8.360 nan 0.000 0.449 57 W N 3.040 124.317 121.300 -0.038 0.000 2.322 57 W HA 0.424 5.133 4.660 0.082 0.000 0.307 57 W C -0.654 175.802 176.519 -0.105 0.000 1.220 57 W CA -0.307 57.032 57.345 -0.010 0.000 1.210 57 W CB 0.546 29.980 29.460 -0.043 0.000 1.223 57 W HN 0.297 nan 8.180 nan 0.000 0.511 58 F N 2.182 122.275 119.950 0.239 0.000 2.520 58 F HA 0.386 4.961 4.527 0.081 0.000 0.322 58 F C 0.215 176.095 175.800 0.133 0.000 1.103 58 F CA -1.012 57.090 58.000 0.170 0.000 0.926 58 F CB 0.937 40.034 39.000 0.163 0.000 1.154 58 F HN 0.092 nan 8.300 nan 0.000 0.453 59 C N 2.778 122.225 119.300 0.245 0.000 2.634 59 C HA -0.109 4.399 4.460 0.080 0.000 0.418 59 C C 1.301 176.406 174.990 0.192 0.000 1.373 59 C CA -0.814 58.243 59.018 0.064 0.000 1.756 59 C CB -0.648 27.120 27.740 0.047 0.000 2.589 59 C HN 1.050 nan 8.230 nan 0.000 0.602 60 W N 1.436 122.735 121.300 -0.002 0.000 2.632 60 W HA 0.043 4.750 4.660 0.078 0.000 0.248 60 W C 0.669 177.093 176.519 -0.159 0.000 1.259 60 W CA 0.738 57.963 57.345 -0.201 0.000 1.288 60 W CB -1.091 27.963 29.460 -0.677 0.000 1.136 60 W HN 0.538 nan 8.180 nan 0.000 0.640 61 D N 0.032 120.655 120.400 0.371 0.000 2.349 61 D HA 0.019 4.707 4.640 0.080 0.000 0.214 61 D C 0.399 176.829 176.300 0.218 0.000 1.063 61 D CA 0.310 54.459 54.000 0.249 0.000 0.847 61 D CB 0.138 41.073 40.800 0.225 0.000 0.933 61 D HN -0.018 nan 8.370 nan 0.000 0.513 62 S N 1.665 117.528 115.700 0.271 0.000 2.537 62 S HA 0.056 4.574 4.470 0.080 0.000 0.286 62 S C -1.492 173.238 174.600 0.217 0.000 1.299 62 S CA -0.950 57.431 58.200 0.301 0.000 1.067 62 S CB 1.019 64.516 63.200 0.494 0.000 0.864 62 S HN 0.038 nan 8.310 nan 0.000 0.494 63 P HA 0.036 nan 4.420 nan 0.000 0.245 63 P C -0.125 177.157 177.300 -0.030 0.000 1.212 63 P CA 0.577 63.647 63.100 -0.050 0.000 0.774 63 P CB -0.071 31.511 31.700 -0.196 0.000 0.999 64 Y N -0.183 120.308 120.300 0.318 0.000 2.470 64 Y HA 0.285 4.879 4.550 0.073 0.000 0.284 64 Y C 1.114 177.156 175.900 0.236 0.000 1.188 64 Y CA -0.022 58.261 58.100 0.305 0.000 1.269 64 Y CB -0.132 38.494 38.460 0.278 0.000 1.094 64 Y HN -0.140 nan 8.280 nan 0.000 0.518 65 L N 1.798 123.212 121.223 0.319 0.000 2.365 65 L HA 0.634 5.022 4.340 0.080 0.000 0.273 65 L C -0.328 176.627 176.870 0.142 0.000 1.000 65 L CA -0.925 54.007 54.840 0.153 0.000 0.819 65 L CB 2.181 44.284 42.059 0.073 0.000 1.284 65 L HN 0.081 nan 8.230 nan 0.000 0.418 66 R N 2.351 122.870 120.500 0.032 0.000 2.739 66 R HA 0.647 5.035 4.340 0.080 0.000 0.271 66 R C -3.094 173.117 176.300 -0.148 0.000 1.010 66 R CA -1.894 54.128 56.100 -0.131 0.000 0.897 66 R CB 1.647 31.710 30.300 -0.395 0.000 1.236 66 R HN 0.140 nan 8.270 nan 0.000 0.466 67 P HA -0.062 nan 4.420 nan 0.000 0.268 67 P C 0.342 177.552 177.300 -0.149 0.000 1.208 67 P CA -0.342 62.668 63.100 -0.150 0.000 0.777 67 P CB 0.613 32.232 31.700 -0.135 0.000 0.875 68 L N 0.493 121.639 121.223 -0.129 0.000 2.395 68 L HA 0.038 4.426 4.340 0.080 0.000 0.218 68 L C 1.263 178.068 176.870 -0.109 0.000 1.130 68 L CA 1.518 56.289 54.840 -0.114 0.000 0.826 68 L CB -1.189 40.810 42.059 -0.100 0.000 0.941 68 L HN 0.504 nan 8.230 nan 0.000 0.451 69 E N 0.000 120.136 120.200 -0.106 0.000 2.725 69 E HA 0.000 4.398 4.350 0.080 0.000 0.291 69 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 69 E CB 0.000 29.653 29.700 -0.079 0.000 0.812 69 E HN 0.000 nan 8.360 nan 0.000 0.440