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 3hp3_1_C DATA FIRST_RESID 4 DATA SEQUENCE SLSYRcPcRF FESHVARANV 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 0.000 174.613 174.600 0.022 0.000 1.055 4 S CA 0.000 58.210 58.200 0.017 0.000 1.107 4 S CB 0.000 63.208 63.200 0.014 0.000 0.593 5 L N 2.294 123.533 121.223 0.027 0.000 2.322 5 L HA 0.580 4.929 4.340 0.014 0.000 0.279 5 L C 1.569 178.467 176.870 0.046 0.000 1.036 5 L CA -0.300 54.566 54.840 0.043 0.000 0.807 5 L CB 1.841 43.934 42.059 0.057 0.000 1.226 5 L HN 0.980 nan 8.230 nan 0.000 0.433 6 S N 1.551 117.290 115.700 0.065 0.000 2.406 6 S HA -0.111 4.368 4.470 0.014 0.000 0.228 6 S C 0.356 175.013 174.600 0.094 0.000 1.020 6 S CA 0.463 58.703 58.200 0.068 0.000 0.965 6 S CB -0.188 63.054 63.200 0.070 0.000 0.798 6 S HN 0.523 nan 8.310 nan 0.000 0.488 7 Y N 3.992 124.292 120.300 -0.000 0.000 2.342 7 Y HA 0.614 5.172 4.550 0.014 0.000 0.334 7 Y C 0.001 175.900 175.900 -0.001 0.000 1.067 7 Y CA -1.269 56.830 58.100 -0.001 0.000 1.128 7 Y CB 0.973 39.432 38.460 -0.002 0.000 1.200 7 Y HN 0.338 nan 8.280 nan 0.000 0.464 8 R N 3.535 123.585 120.500 -0.750 0.000 2.734 8 R HA 0.651 4.999 4.340 0.014 0.000 0.271 8 R C -1.670 174.235 176.300 -0.659 0.000 1.021 8 R CA -0.880 54.923 56.100 -0.495 0.000 0.893 8 R CB 0.340 30.502 30.300 -0.229 0.000 1.244 8 R HN 0.656 nan 8.270 nan 0.000 0.464 9 c N 2.077 120.478 118.600 -0.332 0.000 2.652 9 c HA 0.216 4.795 4.570 0.014 0.000 0.412 9 c C -1.064 172.914 174.090 -0.188 0.000 1.294 9 c CA -0.900 55.296 56.329 -0.223 0.000 2.127 9 c CB 0.677 43.134 42.510 -0.089 0.000 2.691 9 c HN 0.672 nan 8.230 nan 0.000 0.615 10 P HA 0.024 nan 4.420 nan 0.000 0.229 10 P C -0.146 177.082 177.300 -0.120 0.000 1.160 10 P CA 0.804 63.829 63.100 -0.125 0.000 0.777 10 P CB 0.025 31.671 31.700 -0.089 0.000 0.814 11 c N 0.524 119.057 118.600 -0.111 0.000 2.264 11 c HA 0.354 4.932 4.570 0.014 0.000 0.324 11 c C 2.038 176.057 174.090 -0.119 0.000 1.267 11 c CA -0.575 55.674 56.329 -0.134 0.000 1.618 11 c CB 0.451 42.898 42.510 -0.105 0.000 2.278 11 c HN 0.241 nan 8.230 nan 0.000 0.499 12 R N 1.790 122.179 120.500 -0.184 0.000 2.075 12 R HA 0.100 4.449 4.340 0.014 0.000 0.226 12 R C 0.086 176.438 176.300 0.086 0.000 1.114 12 R CA 1.362 57.420 56.100 -0.070 0.000 0.972 12 R CB 0.276 30.517 30.300 -0.099 0.000 0.869 12 R HN 0.806 nan 8.270 nan 0.000 0.437 13 F N -5.495 114.447 119.950 -0.013 0.000 2.817 13 F HA 0.541 5.076 4.527 0.014 0.000 0.317 13 F C -0.844 174.952 175.800 -0.007 0.000 1.168 13 F CA -1.884 56.111 58.000 -0.009 0.000 0.911 13 F CB 0.506 39.504 39.000 -0.005 0.000 1.337 13 F HN -0.206 nan 8.300 nan 0.000 0.464 14 F N 0.205 120.300 119.950 0.243 0.000 2.397 14 F HA 0.806 5.342 4.527 0.014 0.000 0.331 14 F C -0.542 175.395 175.800 0.229 0.000 1.090 14 F CA -0.921 57.150 58.000 0.120 0.000 1.065 14 F CB 0.974 40.018 39.000 0.073 0.000 1.184 14 F HN 0.789 nan 8.300 nan 0.000 0.499 15 E N 1.314 121.591 120.200 0.129 0.000 2.151 15 E HA 0.456 4.815 4.350 0.014 0.000 0.275 15 E C 0.089 176.765 176.600 0.127 0.000 0.936 15 E CA -0.252 56.251 56.400 0.173 0.000 0.777 15 E CB 1.799 31.579 29.700 0.134 0.000 1.108 15 E HN 0.651 nan 8.360 nan 0.000 0.401 16 S N 1.835 117.619 115.700 0.140 0.000 2.505 16 S HA -0.009 4.470 4.470 0.014 0.000 0.216 16 S C 1.037 175.710 174.600 0.122 0.000 1.018 16 S CA -0.261 57.996 58.200 0.095 0.000 0.911 16 S CB 0.131 63.362 63.200 0.053 0.000 0.818 16 S HN 0.549 nan 8.310 nan 0.000 0.497 17 H N 1.597 120.725 119.070 0.097 0.000 2.547 17 H HA 0.243 4.809 4.556 0.015 0.000 0.274 17 H C 0.211 175.609 175.328 0.117 0.000 1.024 17 H CA 0.263 56.368 56.048 0.095 0.000 1.155 17 H CB -0.245 29.561 29.762 0.072 0.000 1.344 17 H HN 0.199 nan 8.280 nan 0.000 0.598 18 V N 0.871 120.945 119.914 0.265 0.000 2.406 18 V HA 0.582 4.711 4.120 0.014 0.000 0.272 18 V C 0.013 176.294 176.094 0.312 0.000 1.043 18 V CA -0.447 62.011 62.300 0.262 0.000 0.915 18 V CB 0.575 32.540 31.823 0.236 0.000 0.988 18 V HN 0.329 nan 8.190 nan 0.000 0.466 19 A N 5.827 128.735 122.820 0.147 0.000 2.340 19 A HA 0.459 4.788 4.320 0.014 0.000 0.268 19 A C 1.221 178.618 177.584 -0.312 0.000 1.100 19 A CA -0.006 52.006 52.037 -0.042 0.000 0.803 19 A CB 0.350 19.316 19.000 -0.056 0.000 1.043 19 A HN 1.073 nan 8.150 nan 0.000 0.488 20 R N 1.567 121.510 120.500 -0.929 0.000 2.103 20 R HA -0.204 4.144 4.340 0.014 0.000 0.242 20 R C 1.860 177.814 176.300 -0.578 0.000 1.142 20 R CA 1.921 57.206 56.100 -1.358 0.000 0.960 20 R CB -0.322 29.107 30.300 -1.453 0.000 0.858 20 R HN 0.832 nan 8.270 nan 0.000 0.439 21 A N -0.071 122.531 122.820 -0.364 0.000 2.216 21 A HA -0.103 4.226 4.320 0.014 0.000 0.214 21 A C 1.516 179.024 177.584 -0.127 0.000 1.160 21 A CA 1.076 52.993 52.037 -0.201 0.000 0.725 21 A CB -0.535 18.378 19.000 -0.146 0.000 0.784 21 A HN 0.551 nan 8.150 nan 0.000 0.472 22 N N -0.276 118.355 118.700 -0.115 0.000 2.205 22 N HA 0.116 4.864 4.740 0.014 0.000 0.201 22 N C -0.095 175.406 175.510 -0.016 0.000 1.128 22 N CA 0.305 53.329 53.050 -0.044 0.000 0.867 22 N CB 0.589 39.071 38.487 -0.010 0.000 0.996 22 N HN 0.303 nan 8.380 nan 0.000 0.503 23 V N -0.609 119.288 119.914 -0.028 0.000 2.459 23 V HA 0.405 4.533 4.120 0.014 0.000 0.295 23 V C 0.432 176.532 176.094 0.010 0.000 1.029 23 V CA -0.583 61.731 62.300 0.024 0.000 0.874 23 V CB 1.914 33.800 31.823 0.105 0.000 0.985 23 V HN -0.050 nan 8.190 nan 0.000 0.438 24 K N 2.751 123.162 120.400 0.019 0.000 2.063 24 K HA 0.255 4.584 4.320 0.014 0.000 0.204 24 K C 1.015 177.630 176.600 0.025 0.000 1.039 24 K CA 1.491 57.786 56.287 0.014 0.000 0.957 24 K CB -0.167 32.339 32.500 0.010 0.000 0.764 24 K HN 1.011 nan 8.250 nan 0.000 0.447 25 H N 0.260 119.351 119.070 0.035 0.000 2.690 25 H HA 0.670 5.234 4.556 0.014 0.000 0.368 25 H C -1.165 174.197 175.328 0.057 0.000 1.150 25 H CA -0.922 55.150 56.048 0.040 0.000 1.174 25 H CB 1.003 30.781 29.762 0.027 0.000 1.684 25 H HN -0.010 nan 8.280 nan 0.000 0.538 26 L N 1.778 123.038 121.223 0.062 0.000 2.346 26 L HA 0.582 4.931 4.340 0.014 0.000 0.276 26 L C -0.268 176.623 176.870 0.036 0.000 1.006 26 L CA -0.979 53.898 54.840 0.062 0.000 0.817 26 L CB 2.123 44.233 42.059 0.086 0.000 1.272 26 L HN 0.694 nan 8.230 nan 0.000 0.421 27 K N 3.367 123.781 120.400 0.022 0.000 2.471 27 K HA 0.534 4.863 4.320 0.014 0.000 0.252 27 K C -1.141 175.461 176.600 0.003 0.000 0.938 27 K CA -0.269 56.025 56.287 0.012 0.000 0.796 27 K CB 1.353 33.859 32.500 0.009 0.000 1.161 27 K HN 0.446 nan 8.250 nan 0.000 0.425 28 I N 5.182 125.753 120.570 0.001 0.000 2.363 28 I HA 0.146 4.325 4.170 0.014 0.000 0.292 28 I C -0.467 175.649 176.117 -0.002 0.000 1.075 28 I CA -0.766 60.532 61.300 -0.005 0.000 1.333 28 I CB 0.524 38.522 38.000 -0.004 0.000 1.415 28 I HN 0.384 nan 8.210 nan 0.000 0.502 29 L N 7.967 129.187 121.223 -0.006 0.000 2.257 29 L HA 0.353 4.702 4.340 0.014 0.000 0.290 29 L C -0.131 176.741 176.870 0.004 0.000 1.044 29 L CA 0.086 54.925 54.840 -0.002 0.000 0.810 29 L CB 0.629 42.682 42.059 -0.009 0.000 1.193 29 L HN 0.450 nan 8.230 nan 0.000 0.425 30 N N 2.421 121.128 118.700 0.012 0.000 2.696 30 N HA 0.308 5.057 4.740 0.014 0.000 0.246 30 N C -0.891 174.640 175.510 0.034 0.000 1.057 30 N CA -0.209 52.852 53.050 0.018 0.000 0.867 30 N CB 0.847 39.341 38.487 0.012 0.000 1.141 30 N HN 0.659 nan 8.380 nan 0.000 0.517 31 T N 0.059 114.646 114.554 0.055 0.000 2.940 31 T HA 0.647 5.006 4.350 0.014 0.000 0.288 31 T C -2.686 172.086 174.700 0.120 0.000 1.033 31 T CA -2.068 60.093 62.100 0.103 0.000 1.033 31 T CB 1.490 70.447 68.868 0.148 0.000 1.079 31 T HN 0.098 nan 8.240 nan 0.000 0.496 32 P HA 0.172 nan 4.420 nan 0.000 0.262 32 P C 0.069 177.437 177.300 0.113 0.000 1.182 32 P CA 0.475 63.596 63.100 0.035 0.000 0.761 32 P CB -0.257 31.360 31.700 -0.138 0.000 0.795 33 N N -1.240 117.498 118.700 0.064 0.000 2.800 33 N HA -0.169 4.580 4.740 0.014 0.000 0.250 33 N C -0.783 174.789 175.510 0.104 0.000 1.078 33 N CA 0.323 53.424 53.050 0.084 0.000 0.804 33 N CB -1.797 36.752 38.487 0.103 0.000 1.135 33 N HN 0.358 nan 8.380 nan 0.000 0.565 34 c N 0.400 119.056 118.600 0.092 0.000 2.563 34 c HA 0.815 5.394 4.570 0.014 0.000 0.314 34 c C 1.195 175.305 174.090 0.035 0.000 1.199 34 c CA -0.775 55.591 56.329 0.062 0.000 1.564 34 c CB 1.117 43.664 42.510 0.061 0.000 2.173 34 c HN 0.475 nan 8.230 nan 0.000 0.485 35 A N 2.207 125.040 122.820 0.020 0.000 2.475 35 A HA 0.346 4.675 4.320 0.014 0.000 0.239 35 A C 0.139 177.725 177.584 0.004 0.000 1.087 35 A CA -0.002 52.040 52.037 0.009 0.000 0.779 35 A CB 0.091 19.093 19.000 0.004 0.000 1.036 35 A HN 0.919 nan 8.150 nan 0.000 0.506 36 L N 0.930 122.152 121.223 -0.002 0.000 2.499 36 L HA 0.067 4.416 4.340 0.014 0.000 0.273 36 L C 0.251 177.112 176.870 -0.016 0.000 1.195 36 L CA 0.687 55.522 54.840 -0.008 0.000 0.882 36 L CB 0.265 42.316 42.059 -0.012 0.000 1.133 36 L HN 0.826 nan 8.230 nan 0.000 0.483 37 Q N 3.679 123.468 119.800 -0.018 0.000 2.394 37 Q HA 0.575 4.923 4.340 0.014 0.000 0.273 37 Q C -1.210 174.772 176.000 -0.031 0.000 1.089 37 Q CA -0.735 55.051 55.803 -0.028 0.000 0.812 37 Q CB 3.142 31.862 28.738 -0.031 0.000 1.353 37 Q HN 0.375 nan 8.270 nan 0.000 0.438 38 I N 2.074 122.619 120.570 -0.040 0.000 2.362 38 I HA 0.418 4.597 4.170 0.014 0.000 0.289 38 I C -0.541 175.558 176.117 -0.030 0.000 0.994 38 I CA -0.816 60.462 61.300 -0.036 0.000 1.158 38 I CB 1.221 39.187 38.000 -0.056 0.000 1.315 38 I HN 0.362 nan 8.210 nan 0.000 0.451 39 V N 5.016 124.920 119.914 -0.017 0.000 2.483 39 V HA 0.855 4.983 4.120 0.014 0.000 0.295 39 V C 0.321 176.421 176.094 0.011 0.000 1.035 39 V CA -0.612 61.680 62.300 -0.013 0.000 0.896 39 V CB 1.706 33.517 31.823 -0.020 0.000 0.986 39 V HN 0.905 nan 8.190 nan 0.000 0.447 40 A N 3.653 126.486 122.820 0.022 0.000 2.401 40 A HA 0.972 5.300 4.320 0.014 0.000 0.310 40 A C -0.015 177.590 177.584 0.036 0.000 1.075 40 A CA -0.608 51.459 52.037 0.050 0.000 0.746 40 A CB 1.552 20.610 19.000 0.096 0.000 1.277 40 A HN 1.148 nan 8.150 nan 0.000 0.425 41 R N 1.604 122.126 120.500 0.036 0.000 2.294 41 R HA 0.688 5.037 4.340 0.014 0.000 0.319 41 R C -0.651 175.667 176.300 0.030 0.000 0.984 41 R CA -0.458 55.657 56.100 0.025 0.000 0.861 41 R CB 0.087 30.398 30.300 0.017 0.000 1.104 41 R HN 0.761 nan 8.270 nan 0.000 0.451 42 L N 2.348 123.586 121.223 0.025 0.000 2.395 42 L HA 0.391 4.740 4.340 0.014 0.000 0.269 42 L C 2.125 179.003 176.870 0.013 0.000 1.133 42 L CA -0.150 54.705 54.840 0.024 0.000 0.812 42 L CB 1.251 43.326 42.059 0.026 0.000 1.125 42 L HN 0.982 nan 8.230 nan 0.000 0.452 43 K N 2.142 122.547 120.400 0.007 0.000 2.155 43 K HA -0.144 4.184 4.320 0.014 0.000 0.203 43 K C 1.345 177.944 176.600 -0.001 0.000 1.052 43 K CA 1.662 57.948 56.287 -0.001 0.000 0.948 43 K CB -0.946 31.548 32.500 -0.011 0.000 0.728 43 K HN 0.888 nan 8.250 nan 0.000 0.448 44 N N 0.683 119.383 118.700 0.001 0.000 2.416 44 N HA -0.086 4.663 4.740 0.014 0.000 0.177 44 N C 0.870 176.380 175.510 0.001 0.000 1.036 44 N CA 1.502 54.552 53.050 -0.000 0.000 0.901 44 N CB 0.164 38.651 38.487 0.000 0.000 0.976 44 N HN 0.649 nan 8.380 nan 0.000 0.444 45 N N -2.648 116.053 118.700 0.003 0.000 1.938 45 N HA 0.062 4.810 4.740 0.014 0.000 0.225 45 N C -0.430 175.081 175.510 0.003 0.000 1.400 45 N CA -0.326 52.725 53.050 0.002 0.000 0.772 45 N CB -0.220 38.269 38.487 0.003 0.000 1.124 45 N HN 0.076 nan 8.380 nan 0.000 0.513 46 N N -0.602 118.100 118.700 0.004 0.000 2.901 46 N HA -0.186 4.563 4.740 0.014 0.000 0.248 46 N C 0.036 175.549 175.510 0.004 0.000 1.044 46 N CA 0.968 54.021 53.050 0.004 0.000 0.847 46 N CB -1.026 37.463 38.487 0.002 0.000 1.127 46 N HN 0.739 nan 8.380 nan 0.000 0.562 47 R N 1.489 121.992 120.500 0.005 0.000 2.734 47 R HA 0.285 4.634 4.340 0.014 0.000 0.266 47 R C 0.479 176.780 176.300 0.002 0.000 1.044 47 R CA 0.544 56.646 56.100 0.003 0.000 1.128 47 R CB 0.093 30.396 30.300 0.005 0.000 1.010 47 R HN 0.346 nan 8.270 nan 0.000 0.461 48 Q N 0.234 120.029 119.800 -0.007 0.000 2.271 48 Q HA 0.574 4.923 4.340 0.014 0.000 0.258 48 Q C -0.805 175.179 176.000 -0.025 0.000 0.936 48 Q CA -0.319 55.476 55.803 -0.013 0.000 0.909 48 Q CB 1.978 30.702 28.738 -0.022 0.000 1.253 48 Q HN 0.825 nan 8.270 nan 0.000 0.440 49 V N -0.047 119.856 119.914 -0.018 0.000 2.925 49 V HA 0.640 4.768 4.120 0.014 0.000 0.311 49 V C -0.713 175.354 176.094 -0.044 0.000 1.104 49 V CA -1.150 61.129 62.300 -0.036 0.000 0.954 49 V CB 1.619 33.444 31.823 0.002 0.000 1.022 49 V HN 0.855 nan 8.190 nan 0.000 0.427 50 c N 5.422 123.967 118.600 -0.091 0.000 2.482 50 c HA 0.640 5.218 4.570 0.014 0.000 0.378 50 c C 0.531 174.594 174.090 -0.045 0.000 1.284 50 c CA -0.532 55.748 56.329 -0.082 0.000 1.826 50 c CB -1.069 41.361 42.510 -0.133 0.000 2.473 50 c HN 0.863 nan 8.230 nan 0.000 0.562 51 I N 0.520 121.072 120.570 -0.030 0.000 2.498 51 I HA 0.416 4.594 4.170 0.014 0.000 0.301 51 I C 0.036 176.120 176.117 -0.056 0.000 0.984 51 I CA -0.273 61.012 61.300 -0.025 0.000 1.204 51 I CB 0.727 38.710 38.000 -0.029 0.000 1.362 51 I HN 0.373 nan 8.210 nan 0.000 0.471 52 D N 6.566 126.936 120.400 -0.049 0.000 2.382 52 D HA 0.140 4.789 4.640 0.014 0.000 0.259 52 D C -1.667 174.559 176.300 -0.124 0.000 1.224 52 D CA -1.727 52.237 54.000 -0.060 0.000 0.894 52 D CB 1.567 42.346 40.800 -0.035 0.000 1.127 52 D HN 0.371 nan 8.370 nan 0.000 0.487 53 P HA -0.092 nan 4.420 nan 0.000 0.225 53 P C 0.726 177.939 177.300 -0.146 0.000 1.148 53 P CA 0.684 63.704 63.100 -0.135 0.000 0.779 53 P CB 0.305 31.953 31.700 -0.087 0.000 0.780 54 K N -1.280 119.052 120.400 -0.114 0.000 2.505 54 K HA 0.096 4.425 4.320 0.014 0.000 0.192 54 K C 0.790 177.311 176.600 -0.130 0.000 1.025 54 K CA -0.313 55.914 56.287 -0.100 0.000 1.086 54 K CB -1.224 31.239 32.500 -0.061 0.000 0.840 54 K HN 0.086 nan 8.250 nan 0.000 0.514 55 L N 1.796 122.895 121.223 -0.207 0.000 2.455 55 L HA 0.190 4.539 4.340 0.014 0.000 0.272 55 L C 1.707 178.397 176.870 -0.300 0.000 1.174 55 L CA 0.412 55.091 54.840 -0.269 0.000 0.869 55 L CB 0.259 42.056 42.059 -0.436 0.000 1.130 55 L HN 0.223 nan 8.230 nan 0.000 0.474 56 K N 6.825 127.138 120.400 -0.145 0.000 2.034 56 K HA -0.199 4.129 4.320 0.014 0.000 0.214 56 K C 1.591 178.173 176.600 -0.031 0.000 1.051 56 K CA 2.624 58.882 56.287 -0.048 0.000 0.931 56 K CB -1.680 30.846 32.500 0.043 0.000 0.715 56 K HN 0.952 nan 8.250 nan 0.000 0.446 57 W N -0.406 120.891 121.300 -0.006 0.000 2.595 57 W HA 0.052 4.712 4.660 0.000 0.000 0.257 57 W C 1.341 177.859 176.519 -0.001 0.000 1.267 57 W CA 0.313 57.656 57.345 -0.003 0.000 1.300 57 W CB -0.448 29.010 29.460 -0.003 0.000 1.120 57 W HN 0.102 nan 8.180 nan 0.000 0.618 58 I N 1.631 121.826 120.570 -0.625 0.000 2.277 58 I HA -0.229 3.950 4.170 0.014 0.000 0.243 58 I C 2.795 178.787 176.117 -0.209 0.000 1.094 58 I CA 1.235 62.207 61.300 -0.547 0.000 1.393 58 I CB -1.025 36.520 38.000 -0.758 0.000 1.078 58 I HN 0.019 nan 8.210 nan 0.000 0.417 59 Q N 0.780 120.474 119.800 -0.177 0.000 2.112 59 Q HA -0.236 4.113 4.340 0.014 0.000 0.206 59 Q C 2.002 177.984 176.000 -0.031 0.000 0.987 59 Q CA 1.651 57.402 55.803 -0.087 0.000 0.858 59 Q CB -0.221 28.475 28.738 -0.071 0.000 0.905 59 Q HN 0.618 nan 8.270 nan 0.000 0.420 60 E N -0.912 119.290 120.200 0.004 0.000 2.107 60 E HA -0.171 4.187 4.350 0.014 0.000 0.191 60 E C 2.334 178.971 176.600 0.062 0.000 0.982 60 E CA 1.115 57.541 56.400 0.043 0.000 0.809 60 E CB -0.406 29.340 29.700 0.077 0.000 0.756 60 E HN 0.574 nan 8.360 nan 0.000 0.459 61 Y N 1.137 121.493 120.300 0.092 0.000 2.128 61 Y HA -0.149 4.410 4.550 0.014 0.000 0.284 61 Y C 2.271 178.202 175.900 0.052 0.000 1.154 61 Y CA 1.596 59.763 58.100 0.111 0.000 1.149 61 Y CB -0.827 37.745 38.460 0.188 0.000 0.976 61 Y HN -0.031 nan 8.280 nan 0.000 0.505 62 L N 0.117 121.348 121.223 0.014 0.000 2.395 62 L HA -0.043 4.306 4.340 0.014 0.000 0.218 62 L C 2.272 179.144 176.870 0.003 0.000 1.130 62 L CA 1.128 55.968 54.840 -0.000 0.000 0.826 62 L CB -0.473 41.570 42.059 -0.027 0.000 0.941 62 L HN 0.461 nan 8.230 nan 0.000 0.451 63 E N -0.030 120.175 120.200 0.008 0.000 2.102 63 E HA -0.071 4.288 4.350 0.014 0.000 0.190 63 E C 2.156 178.766 176.600 0.016 0.000 0.971 63 E CA 1.112 57.518 56.400 0.009 0.000 0.821 63 E CB 0.219 29.923 29.700 0.007 0.000 0.777 63 E HN 0.430 nan 8.360 nan 0.000 0.460 64 K N 0.673 121.088 120.400 0.025 0.000 2.555 64 K HA 0.159 4.487 4.320 0.014 0.000 0.193 64 K C 1.833 178.447 176.600 0.024 0.000 1.032 64 K CA 1.048 57.351 56.287 0.027 0.000 1.004 64 K CB -0.590 31.932 32.500 0.036 0.000 0.804 64 K HN 0.172 nan 8.250 nan 0.000 0.496 65 A N -0.344 122.489 122.820 0.023 0.000 1.968 65 A HA 0.473 4.802 4.320 0.014 0.000 0.217 65 A C 1.439 179.031 177.584 0.014 0.000 1.169 65 A CA 1.568 53.616 52.037 0.020 0.000 0.638 65 A CB -0.069 18.942 19.000 0.018 0.000 0.812 65 A HN 1.302 nan 8.150 nan 0.000 0.446 66 L N -0.621 120.609 121.223 0.011 0.000 2.492 66 L HA 0.685 5.034 4.340 0.014 0.000 0.259 66 L C -0.036 176.839 176.870 0.007 0.000 1.229 66 L CA 0.073 54.918 54.840 0.008 0.000 0.903 66 L CB -1.266 40.796 42.059 0.005 0.000 1.114 66 L HN 0.691 nan 8.230 nan 0.000 0.494 67 N N 0.000 118.705 118.700 0.009 0.000 1.763 67 N HA 0.000 4.749 4.740 0.014 0.000 0.220 67 N CA 0.000 53.055 53.050 0.008 0.000 0.885 67 N CB 0.000 38.493 38.487 0.010 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667