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 2nwg_1_B DATA FIRST_RESID 4 DATA SEQUENCE SLSYRcPcRF FESHIARANV KHLKILNTPN cALQIVARLK NNNRQVcIDP DATA SEQUENCE KLKWIQEYLE KALN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.657 174.600 0.095 0.000 1.055 4 S CA 0.000 58.235 58.200 0.059 0.000 1.107 4 S CB 0.000 63.248 63.200 0.080 0.000 0.593 5 L N 1.342 122.603 121.223 0.064 0.000 2.217 5 L HA -0.059 4.276 4.340 -0.008 0.000 0.211 5 L C 2.523 179.429 176.870 0.059 0.000 1.107 5 L CA 1.156 56.029 54.840 0.055 0.000 0.783 5 L CB -0.647 41.431 42.059 0.032 0.000 0.919 5 L HN 0.817 nan 8.230 nan 0.000 0.442 6 S N -0.821 114.919 115.700 0.067 0.000 2.372 6 S HA -0.256 4.209 4.470 -0.008 0.000 0.227 6 S C 0.771 175.422 174.600 0.085 0.000 1.044 6 S CA 0.910 59.150 58.200 0.067 0.000 1.050 6 S CB -0.482 62.763 63.200 0.074 0.000 0.901 6 S HN 0.347 nan 8.310 nan 0.000 0.447 7 Y N 4.471 124.771 120.300 -0.000 0.000 2.802 7 Y HA 0.083 4.634 4.550 0.001 0.000 0.351 7 Y C 0.262 176.161 175.900 -0.001 0.000 1.237 7 Y CA -0.433 57.667 58.100 0.000 0.000 1.599 7 Y CB 0.040 38.500 38.460 -0.001 0.000 1.214 7 Y HN -0.060 nan 8.280 nan 0.000 0.520 8 R N 5.608 125.732 120.500 -0.627 0.000 2.267 8 R HA 0.144 4.479 4.340 -0.008 0.000 0.319 8 R C -0.476 175.234 176.300 -0.984 0.000 1.067 8 R CA -0.410 55.338 56.100 -0.586 0.000 0.936 8 R CB -0.063 30.061 30.300 -0.293 0.000 1.006 8 R HN 0.744 nan 8.270 nan 0.000 0.452 9 c N 6.556 124.798 118.600 -0.596 0.000 2.592 9 c HA 0.025 4.590 4.570 -0.008 0.000 0.408 9 c C -0.481 173.488 174.090 -0.201 0.000 1.436 9 c CA -1.065 55.076 56.329 -0.313 0.000 1.595 9 c CB -0.052 42.388 42.510 -0.116 0.000 2.487 9 c HN 0.614 nan 8.230 nan 0.000 0.610 10 P HA -0.075 nan 4.420 nan 0.000 0.216 10 P C 0.157 177.455 177.300 -0.004 0.000 1.153 10 P CA 1.080 64.156 63.100 -0.041 0.000 0.858 10 P CB 0.044 31.754 31.700 0.017 0.000 0.789 11 c N 0.484 119.089 118.600 0.008 0.000 2.265 11 c HA 0.304 4.869 4.570 -0.008 0.000 0.332 11 c C 1.774 175.858 174.090 -0.010 0.000 1.248 11 c CA -0.358 55.990 56.329 0.032 0.000 1.727 11 c CB -0.352 42.191 42.510 0.054 0.000 2.348 11 c HN 0.248 nan 8.230 nan 0.000 0.519 12 R N 1.057 121.547 120.500 -0.017 0.000 2.221 12 R HA 0.291 4.626 4.340 -0.008 0.000 0.195 12 R C -0.537 175.486 176.300 -0.461 0.000 0.956 12 R CA 0.678 56.641 56.100 -0.227 0.000 1.064 12 R CB 0.422 30.590 30.300 -0.220 0.000 1.049 12 R HN 0.577 nan 8.270 nan 0.000 0.534 13 F N 0.143 120.075 119.950 -0.029 0.000 2.588 13 F HA 0.389 4.911 4.527 -0.009 0.000 0.314 13 F C -0.465 175.319 175.800 -0.028 0.000 1.069 13 F CA -1.553 56.386 58.000 -0.102 0.000 0.931 13 F CB 1.615 40.537 39.000 -0.130 0.000 1.260 13 F HN -0.198 nan 8.300 nan 0.000 0.465 14 F N -0.943 119.083 119.950 0.127 0.000 2.579 14 F HA 0.724 5.246 4.527 -0.009 0.000 0.324 14 F C -0.581 175.231 175.800 0.021 0.000 1.058 14 F CA -1.102 56.927 58.000 0.047 0.000 0.944 14 F CB 1.063 40.060 39.000 -0.006 0.000 1.245 14 F HN 0.252 nan 8.300 nan 0.000 0.477 15 E N 1.065 121.419 120.200 0.257 0.000 2.259 15 E HA 0.188 4.533 4.350 -0.008 0.000 0.281 15 E C 0.084 176.811 176.600 0.212 0.000 1.027 15 E CA -0.078 56.413 56.400 0.152 0.000 0.838 15 E CB 1.674 31.434 29.700 0.100 0.000 1.066 15 E HN 0.804 nan 8.360 nan 0.000 0.401 16 S N 1.740 117.459 115.700 0.032 0.000 2.524 16 S HA 0.028 4.493 4.470 -0.008 0.000 0.216 16 S C 0.504 174.961 174.600 -0.237 0.000 0.987 16 S CA 0.008 58.133 58.200 -0.124 0.000 0.909 16 S CB 0.074 63.146 63.200 -0.213 0.000 0.781 16 S HN 0.398 nan 8.310 nan 0.000 0.521 17 H N 0.805 119.958 119.070 0.139 0.000 2.530 17 H HA 0.564 5.115 4.556 -0.008 0.000 0.246 17 H C -1.302 174.097 175.328 0.119 0.000 1.346 17 H CA -0.941 55.178 56.048 0.119 0.000 1.424 17 H CB -0.132 29.679 29.762 0.081 0.000 1.445 17 H HN 0.202 nan 8.280 nan 0.000 0.511 18 I N 1.665 122.387 120.570 0.254 0.000 2.466 18 I HA 0.476 4.641 4.170 -0.008 0.000 0.289 18 I C 0.041 176.314 176.117 0.260 0.000 1.026 18 I CA -0.453 60.979 61.300 0.220 0.000 1.078 18 I CB 1.947 40.092 38.000 0.242 0.000 1.249 18 I HN 0.444 nan 8.210 nan 0.000 0.429 19 A N 5.580 128.399 122.820 -0.003 0.000 2.325 19 A HA 0.588 4.903 4.320 -0.008 0.000 0.333 19 A C 1.274 178.426 177.584 -0.719 0.000 1.155 19 A CA -0.561 51.274 52.037 -0.336 0.000 0.814 19 A CB 0.857 19.732 19.000 -0.209 0.000 1.206 19 A HN 0.842 nan 8.150 nan 0.000 0.482 20 R N 1.164 120.792 120.500 -1.453 0.000 2.159 20 R HA -0.299 4.036 4.340 -0.008 0.000 0.252 20 R C 2.060 178.042 176.300 -0.530 0.000 1.144 20 R CA 2.407 57.727 56.100 -1.301 0.000 0.961 20 R CB -0.415 29.326 30.300 -0.931 0.000 0.877 20 R HN 0.883 nan 8.270 nan 0.000 0.444 21 A N 1.096 123.707 122.820 -0.347 0.000 1.978 21 A HA -0.215 4.100 4.320 -0.008 0.000 0.220 21 A C 1.464 178.965 177.584 -0.138 0.000 1.170 21 A CA 1.878 53.807 52.037 -0.179 0.000 0.636 21 A CB -0.818 18.102 19.000 -0.133 0.000 0.810 21 A HN 0.817 nan 8.150 nan 0.000 0.448 22 N N -0.996 117.609 118.700 -0.159 0.000 2.461 22 N HA 0.188 4.923 4.740 -0.008 0.000 0.188 22 N C -0.397 175.060 175.510 -0.088 0.000 1.134 22 N CA 0.092 53.084 53.050 -0.098 0.000 0.878 22 N CB 0.237 38.685 38.487 -0.066 0.000 0.972 22 N HN 0.172 nan 8.380 nan 0.000 0.456 23 V N 1.168 121.010 119.914 -0.120 0.000 2.407 23 V HA 0.128 4.242 4.120 -0.008 0.000 0.278 23 V C 1.064 177.145 176.094 -0.022 0.000 1.037 23 V CA -0.664 61.586 62.300 -0.082 0.000 0.900 23 V CB 1.635 33.393 31.823 -0.109 0.000 0.983 23 V HN 0.167 nan 8.190 nan 0.000 0.459 24 K N 2.881 123.259 120.400 -0.036 0.000 2.007 24 K HA 0.049 4.364 4.320 -0.008 0.000 0.206 24 K C 0.550 177.238 176.600 0.146 0.000 1.047 24 K CA 1.120 57.428 56.287 0.035 0.000 0.937 24 K CB 0.099 32.602 32.500 0.004 0.000 0.718 24 K HN 0.945 nan 8.250 nan 0.000 0.438 25 H N -1.951 117.183 119.070 0.105 0.000 3.042 25 H HA 0.243 4.795 4.556 -0.007 0.000 0.346 25 H C -1.335 174.051 175.328 0.097 0.000 1.294 25 H CA -1.016 55.123 56.048 0.153 0.000 1.141 25 H CB 0.565 30.405 29.762 0.130 0.000 1.872 25 H HN -0.219 nan 8.280 nan 0.000 0.541 26 L N 1.678 123.043 121.223 0.237 0.000 2.334 26 L HA 0.398 4.733 4.340 -0.008 0.000 0.277 26 L C 0.352 177.381 176.870 0.266 0.000 1.075 26 L CA -0.238 54.696 54.840 0.157 0.000 0.804 26 L CB 0.957 43.048 42.059 0.054 0.000 1.174 26 L HN 0.568 nan 8.230 nan 0.000 0.438 27 K N 4.050 124.565 120.400 0.190 0.000 2.323 27 K HA 0.588 4.903 4.320 -0.008 0.000 0.259 27 K C -1.106 175.544 176.600 0.083 0.000 0.947 27 K CA -0.647 55.730 56.287 0.151 0.000 0.819 27 K CB 2.254 34.847 32.500 0.155 0.000 1.109 27 K HN 0.314 nan 8.250 nan 0.000 0.429 28 I N 4.900 125.511 120.570 0.067 0.000 2.354 28 I HA 0.260 4.425 4.170 -0.008 0.000 0.286 28 I C -0.011 176.129 176.117 0.039 0.000 1.007 28 I CA -0.616 60.708 61.300 0.040 0.000 1.167 28 I CB 0.576 38.596 38.000 0.034 0.000 1.320 28 I HN 0.480 nan 8.210 nan 0.000 0.458 29 L N 5.463 126.709 121.223 0.038 0.000 2.371 29 L HA 0.261 4.596 4.340 -0.008 0.000 0.272 29 L C 0.955 177.848 176.870 0.038 0.000 1.124 29 L CA -0.339 54.528 54.840 0.046 0.000 0.816 29 L CB 0.478 42.572 42.059 0.059 0.000 1.129 29 L HN 0.500 nan 8.230 nan 0.000 0.448 30 N N 2.176 120.897 118.700 0.035 0.000 3.245 30 N HA 0.026 4.761 4.740 -0.008 0.000 0.296 30 N C -0.372 175.149 175.510 0.019 0.000 1.254 30 N CA -0.152 52.909 53.050 0.018 0.000 1.190 30 N CB -0.039 38.452 38.487 0.007 0.000 1.460 30 N HN 0.678 nan 8.380 nan 0.000 0.538 31 T N -1.004 113.572 114.554 0.037 0.000 3.542 31 T HA 0.315 4.660 4.350 -0.008 0.000 0.276 31 T C -1.983 172.744 174.700 0.044 0.000 1.412 31 T CA -1.304 60.831 62.100 0.058 0.000 1.664 31 T CB 1.418 70.373 68.868 0.146 0.000 0.863 31 T HN 0.041 nan 8.240 nan 0.000 0.661 32 P HA -0.046 nan 4.420 nan 0.000 0.222 32 P C 1.155 178.463 177.300 0.013 0.000 1.147 32 P CA 0.750 63.854 63.100 0.007 0.000 0.790 32 P CB 0.157 31.854 31.700 -0.005 0.000 0.780 33 N N -0.989 117.726 118.700 0.025 0.000 2.244 33 N HA -0.066 4.669 4.740 -0.008 0.000 0.183 33 N C 0.021 175.559 175.510 0.046 0.000 1.016 33 N CA 0.494 53.565 53.050 0.034 0.000 0.866 33 N CB -0.253 38.266 38.487 0.053 0.000 0.980 33 N HN 0.097 nan 8.380 nan 0.000 0.430 34 c N 0.040 118.677 118.600 0.062 0.000 2.463 34 c HA 0.529 5.094 4.570 -0.008 0.000 0.380 34 c C 1.952 176.053 174.090 0.019 0.000 1.264 34 c CA -0.871 55.486 56.329 0.048 0.000 2.161 34 c CB 0.513 43.064 42.510 0.068 0.000 2.515 34 c HN 0.474 nan 8.230 nan 0.000 0.565 35 A N 2.922 125.746 122.820 0.005 0.000 1.908 35 A HA -0.023 4.292 4.320 -0.008 0.000 0.218 35 A C 0.731 178.311 177.584 -0.007 0.000 1.181 35 A CA 1.322 53.357 52.037 -0.003 0.000 0.627 35 A CB -0.338 18.662 19.000 0.001 0.000 0.818 35 A HN 0.818 nan 8.150 nan 0.000 0.445 36 L N -0.449 120.778 121.223 0.008 0.000 2.280 36 L HA 0.349 4.684 4.340 -0.008 0.000 0.287 36 L C 0.340 177.216 176.870 0.010 0.000 1.023 36 L CA -0.188 54.658 54.840 0.011 0.000 0.819 36 L CB 1.498 43.596 42.059 0.066 0.000 1.212 36 L HN 0.324 nan 8.230 nan 0.000 0.420 37 Q N 2.449 122.243 119.800 -0.010 0.000 2.164 37 Q HA 0.313 4.648 4.340 -0.008 0.000 0.226 37 Q C -0.706 175.293 176.000 -0.001 0.000 0.813 37 Q CA -0.202 55.604 55.803 0.004 0.000 0.978 37 Q CB 1.369 30.107 28.738 -0.000 0.000 1.149 37 Q HN 0.493 nan 8.270 nan 0.000 0.489 38 I N 0.755 121.312 120.570 -0.022 0.000 2.378 38 I HA 0.260 4.425 4.170 -0.008 0.000 0.291 38 I C -0.482 175.631 176.117 -0.006 0.000 0.992 38 I CA -1.036 60.244 61.300 -0.034 0.000 1.154 38 I CB 1.728 39.665 38.000 -0.105 0.000 1.315 38 I HN -0.274 nan 8.210 nan 0.000 0.448 39 V N 4.900 124.824 119.914 0.016 0.000 2.680 39 V HA 0.888 5.003 4.120 -0.008 0.000 0.309 39 V C -0.079 176.025 176.094 0.016 0.000 1.052 39 V CA -0.809 61.510 62.300 0.031 0.000 0.908 39 V CB 1.807 33.663 31.823 0.056 0.000 1.001 39 V HN 0.829 nan 8.190 nan 0.000 0.431 40 A N 3.891 126.710 122.820 -0.002 0.000 2.331 40 A HA 0.798 5.113 4.320 -0.008 0.000 0.320 40 A C -0.340 177.176 177.584 -0.114 0.000 1.138 40 A CA -0.744 51.263 52.037 -0.051 0.000 0.790 40 A CB 0.954 19.956 19.000 0.003 0.000 1.206 40 A HN 0.832 nan 8.150 nan 0.000 0.470 41 R N 2.094 122.405 120.500 -0.316 0.000 2.340 41 R HA 0.528 4.863 4.340 -0.008 0.000 0.300 41 R C -1.009 175.165 176.300 -0.210 0.000 1.069 41 R CA -0.128 55.786 56.100 -0.311 0.000 0.984 41 R CB 0.329 30.341 30.300 -0.480 0.000 1.003 41 R HN 0.719 nan 8.270 nan 0.000 0.459 42 L N 5.105 126.268 121.223 -0.101 0.000 2.309 42 L HA 0.379 4.713 4.340 -0.008 0.000 0.282 42 L C -0.026 176.818 176.870 -0.044 0.000 1.036 42 L CA -0.718 54.087 54.840 -0.060 0.000 0.806 42 L CB 1.594 43.636 42.059 -0.028 0.000 1.220 42 L HN 0.651 nan 8.230 nan 0.000 0.429 43 K N 3.604 123.983 120.400 -0.036 0.000 2.143 43 K HA 0.409 4.724 4.320 -0.008 0.000 0.272 43 K C 0.306 176.896 176.600 -0.016 0.000 1.001 43 K CA -0.353 55.923 56.287 -0.018 0.000 0.915 43 K CB 1.597 34.089 32.500 -0.013 0.000 1.047 43 K HN 0.862 nan 8.250 nan 0.000 0.458 44 N N 1.614 120.309 118.700 -0.009 0.000 2.056 44 N HA -0.279 4.455 4.740 -0.008 0.000 0.215 44 N C -0.128 175.379 175.510 -0.004 0.000 0.773 44 N CA 0.885 53.931 53.050 -0.007 0.000 4.261 44 N CB -1.584 36.897 38.487 -0.010 0.000 0.789 44 N HN 0.678 nan 8.380 nan 0.000 0.290 45 N N 2.134 120.831 118.700 -0.006 0.000 2.135 45 N HA -0.096 4.639 4.740 -0.008 0.000 0.186 45 N C 0.877 176.386 175.510 -0.001 0.000 1.027 45 N CA 1.883 54.931 53.050 -0.003 0.000 0.849 45 N CB -0.610 37.875 38.487 -0.003 0.000 1.002 45 N HN 0.677 nan 8.380 nan 0.000 0.425 46 N N 0.204 118.901 118.700 -0.005 0.000 2.900 46 N HA -0.195 4.540 4.740 -0.008 0.000 0.240 46 N C -0.851 174.659 175.510 0.001 0.000 0.953 46 N CA 0.663 53.713 53.050 0.000 0.000 0.950 46 N CB -1.025 37.469 38.487 0.011 0.000 1.102 46 N HN 0.278 nan 8.380 nan 0.000 0.593 47 R N 0.538 121.037 120.500 -0.003 0.000 2.694 47 R HA 0.185 4.520 4.340 -0.008 0.000 0.268 47 R C 0.009 176.306 176.300 -0.005 0.000 1.061 47 R CA 0.103 56.203 56.100 0.001 0.000 1.133 47 R CB 0.340 30.641 30.300 0.002 0.000 1.020 47 R HN 0.361 nan 8.270 nan 0.000 0.475 48 Q N 1.394 121.198 119.800 0.006 0.000 2.271 48 Q HA 0.377 4.712 4.340 -0.008 0.000 0.258 48 Q C -0.570 175.441 176.000 0.018 0.000 0.936 48 Q CA -0.718 55.089 55.803 0.006 0.000 0.909 48 Q CB 2.135 30.889 28.738 0.027 0.000 1.253 48 Q HN 0.441 nan 8.270 nan 0.000 0.440 49 V N -1.426 118.501 119.914 0.021 0.000 2.864 49 V HA 0.561 4.676 4.120 -0.008 0.000 0.314 49 V C -0.198 175.929 176.094 0.055 0.000 1.073 49 V CA -1.136 61.189 62.300 0.041 0.000 0.956 49 V CB 1.527 33.376 31.823 0.043 0.000 1.023 49 V HN 0.847 nan 8.190 nan 0.000 0.435 50 c N 4.595 123.244 118.600 0.082 0.000 2.593 50 c HA 0.673 5.238 4.570 -0.008 0.000 0.409 50 c C 0.466 174.637 174.090 0.134 0.000 1.304 50 c CA -0.455 55.934 56.329 0.101 0.000 2.007 50 c CB -0.791 41.797 42.510 0.130 0.000 2.614 50 c HN 0.952 nan 8.230 nan 0.000 0.585 51 I N -0.235 120.381 120.570 0.076 0.000 2.693 51 I HA 0.485 4.650 4.170 -0.008 0.000 0.303 51 I C -0.284 175.753 176.117 -0.133 0.000 1.025 51 I CA -0.421 60.903 61.300 0.040 0.000 1.086 51 I CB 1.138 39.134 38.000 -0.007 0.000 1.268 51 I HN 0.373 nan 8.210 nan 0.000 0.440 52 D N 6.454 126.687 120.400 -0.279 0.000 2.520 52 D HA 0.077 4.712 4.640 -0.008 0.000 0.243 52 D C -1.537 174.451 176.300 -0.519 0.000 1.160 52 D CA -1.667 51.867 54.000 -0.776 0.000 0.877 52 D CB 1.235 41.680 40.800 -0.591 0.000 1.150 52 D HN 0.393 nan 8.370 nan 0.000 0.494 53 P HA -0.073 nan 4.420 nan 0.000 0.229 53 P C 0.562 177.670 177.300 -0.319 0.000 1.160 53 P CA 0.629 63.519 63.100 -0.350 0.000 0.777 53 P CB 0.360 31.899 31.700 -0.269 0.000 0.814 54 K N -0.651 119.553 120.400 -0.326 0.000 2.404 54 K HA 0.133 4.448 4.320 -0.008 0.000 0.194 54 K C 0.509 176.968 176.600 -0.234 0.000 1.023 54 K CA -0.547 55.598 56.287 -0.237 0.000 1.094 54 K CB -0.236 32.153 32.500 -0.186 0.000 0.841 54 K HN 0.157 nan 8.250 nan 0.000 0.523 55 L N 2.060 123.088 121.223 -0.326 0.000 2.534 55 L HA -0.018 4.317 4.340 -0.008 0.000 0.271 55 L C 1.476 178.116 176.870 -0.382 0.000 1.178 55 L CA 0.671 55.293 54.840 -0.362 0.000 0.907 55 L CB 0.299 42.002 42.059 -0.594 0.000 1.164 55 L HN 0.037 nan 8.230 nan 0.000 0.482 56 K N 4.410 124.707 120.400 -0.171 0.000 2.097 56 K HA -0.171 4.144 4.320 -0.008 0.000 0.206 56 K C 1.720 178.312 176.600 -0.013 0.000 1.049 56 K CA 1.892 58.143 56.287 -0.060 0.000 0.933 56 K CB -0.102 32.422 32.500 0.040 0.000 0.717 56 K HN 0.839 nan 8.250 nan 0.000 0.442 57 W N 0.722 122.028 121.300 0.011 0.000 2.595 57 W HA -0.046 4.609 4.660 -0.009 0.000 0.257 57 W C 1.126 177.674 176.519 0.049 0.000 1.267 57 W CA 0.351 57.716 57.345 0.033 0.000 1.300 57 W CB -0.585 28.894 29.460 0.032 0.000 1.120 57 W HN -0.044 nan 8.180 nan 0.000 0.618 58 I N 1.438 121.607 120.570 -0.667 0.000 2.315 58 I HA -0.321 3.844 4.170 -0.008 0.000 0.248 58 I C 2.981 179.027 176.117 -0.117 0.000 1.117 58 I CA 1.885 62.790 61.300 -0.657 0.000 1.404 58 I CB -0.580 36.932 38.000 -0.813 0.000 1.071 58 I HN 0.056 nan 8.210 nan 0.000 0.419 59 Q N 1.263 121.004 119.800 -0.098 0.000 2.020 59 Q HA -0.260 4.075 4.340 -0.008 0.000 0.202 59 Q C 2.018 178.067 176.000 0.081 0.000 0.982 59 Q CA 2.107 57.905 55.803 -0.009 0.000 0.838 59 Q CB 0.038 28.763 28.738 -0.022 0.000 0.899 59 Q HN 0.539 nan 8.270 nan 0.000 0.423 60 E N -0.598 119.679 120.200 0.128 0.000 2.077 60 E HA -0.239 4.106 4.350 -0.008 0.000 0.193 60 E C 1.810 178.527 176.600 0.195 0.000 0.989 60 E CA 1.221 57.709 56.400 0.147 0.000 0.800 60 E CB -0.455 29.343 29.700 0.162 0.000 0.746 60 E HN 0.438 nan 8.360 nan 0.000 0.452 61 Y N 1.830 122.228 120.300 0.164 0.000 2.081 61 Y HA -0.270 4.273 4.550 -0.010 0.000 0.280 61 Y C 2.004 177.968 175.900 0.107 0.000 1.163 61 Y CA 1.736 59.947 58.100 0.185 0.000 1.135 61 Y CB -0.123 38.539 38.460 0.336 0.000 0.970 61 Y HN -0.058 nan 8.280 nan 0.000 0.498 62 L N -0.364 121.033 121.223 0.289 0.000 2.093 62 L HA -0.177 4.158 4.340 -0.008 0.000 0.208 62 L C 2.305 179.209 176.870 0.055 0.000 1.085 62 L CA 1.569 56.504 54.840 0.159 0.000 0.755 62 L CB -0.588 41.553 42.059 0.136 0.000 0.904 62 L HN 0.237 nan 8.230 nan 0.000 0.435 63 E N 0.396 120.628 120.200 0.053 0.000 2.077 63 E HA -0.238 4.106 4.350 -0.008 0.000 0.193 63 E C 2.183 178.784 176.600 0.002 0.000 0.989 63 E CA 1.228 57.643 56.400 0.025 0.000 0.800 63 E CB 0.035 29.753 29.700 0.029 0.000 0.746 63 E HN 0.334 nan 8.360 nan 0.000 0.452 64 K N 0.333 120.726 120.400 -0.011 0.000 2.057 64 K HA -0.106 4.209 4.320 -0.008 0.000 0.207 64 K C 2.046 178.606 176.600 -0.067 0.000 1.049 64 K CA 1.134 57.395 56.287 -0.044 0.000 0.931 64 K CB -0.104 32.358 32.500 -0.063 0.000 0.714 64 K HN 0.076 nan 8.250 nan 0.000 0.440 65 A N 0.787 123.550 122.820 -0.095 0.000 2.019 65 A HA -0.118 4.197 4.320 -0.008 0.000 0.219 65 A C 1.962 179.524 177.584 -0.036 0.000 1.164 65 A CA 1.221 53.207 52.037 -0.085 0.000 0.644 65 A CB -0.500 18.448 19.000 -0.087 0.000 0.805 65 A HN 0.183 nan 8.150 nan 0.000 0.449 66 L N -0.375 120.836 121.223 -0.020 0.000 2.179 66 L HA -0.048 4.287 4.340 -0.008 0.000 0.208 66 L C 0.677 177.541 176.870 -0.010 0.000 1.096 66 L CA -0.188 54.647 54.840 -0.009 0.000 0.779 66 L CB -0.741 41.318 42.059 0.000 0.000 0.922 66 L HN 0.338 nan 8.230 nan 0.000 0.443 67 N N 0.000 118.692 118.700 -0.013 0.000 1.763 67 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 67 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 67 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667