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_J DATA FIRST_RESID 4 DATA SEQUENCE SLSYRcPcRF FESHVARANV KHLKILNTPN cALQIVARLK NNNRQVcIDP DATA SEQUENCE KLKWIQEYLE KAL 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 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.212 58.200 0.019 0.000 1.107 4 S CB 0.000 63.208 63.200 0.014 0.000 0.593 5 L N 3.127 124.371 121.223 0.036 0.000 3.509 5 L HA -0.181 4.160 4.340 0.000 0.000 0.608 5 L C 1.432 178.332 176.870 0.049 0.000 1.032 5 L CA 1.453 56.324 54.840 0.051 0.000 1.125 5 L CB -2.962 39.120 42.059 0.038 0.000 1.218 5 L HN 1.560 nan 8.230 nan 0.000 0.727 6 S N 0.224 115.966 115.700 0.069 0.000 2.402 6 S HA 0.030 4.501 4.470 0.000 0.000 0.229 6 S C 0.810 175.472 174.600 0.103 0.000 1.021 6 S CA 1.280 59.522 58.200 0.070 0.000 0.974 6 S CB -0.162 63.080 63.200 0.069 0.000 0.800 6 S HN 2.056 nan 8.310 nan 0.000 0.484 7 Y N 4.281 124.581 120.300 -0.000 0.000 2.323 7 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 7 Y C 0.027 175.927 175.900 -0.001 0.000 1.092 7 Y CA -1.327 56.772 58.100 -0.001 0.000 1.150 7 Y CB 0.914 39.374 38.460 0.000 0.000 1.200 7 Y HN 0.285 nan 8.280 nan 0.000 0.472 8 R N 4.008 124.096 120.500 -0.686 0.000 2.707 8 R HA 0.637 4.978 4.340 0.000 0.000 0.272 8 R C -1.542 174.386 176.300 -0.619 0.000 1.011 8 R CA -0.841 54.975 56.100 -0.473 0.000 0.893 8 R CB 0.350 30.514 30.300 -0.228 0.000 1.233 8 R HN 0.667 nan 8.270 nan 0.000 0.464 9 c N 2.257 120.644 118.600 -0.354 0.000 2.689 9 c HA 0.174 4.744 4.570 0.000 0.000 0.409 9 c C -0.923 173.040 174.090 -0.211 0.000 1.293 9 c CA -0.884 55.299 56.329 -0.244 0.000 2.136 9 c CB 0.478 42.925 42.510 -0.104 0.000 2.719 9 c HN 0.683 nan 8.230 nan 0.000 0.644 10 P HA 0.000 nan 4.420 nan 0.000 0.223 10 P C -0.137 177.041 177.300 -0.203 0.000 1.151 10 P CA 0.903 63.909 63.100 -0.157 0.000 0.787 10 P CB 0.005 31.642 31.700 -0.105 0.000 0.788 11 c N -0.199 118.252 118.600 -0.247 0.000 2.251 11 c HA 0.567 5.137 4.570 0.000 0.000 0.323 11 c C 1.901 175.736 174.090 -0.425 0.000 1.241 11 c CA -0.384 55.679 56.329 -0.443 0.000 1.601 11 c CB 0.193 42.307 42.510 -0.660 0.000 2.251 11 c HN 0.209 nan 8.230 nan 0.000 0.488 12 R N 2.362 122.645 120.500 -0.361 0.000 2.153 12 R HA 0.344 4.684 4.340 0.000 0.000 0.218 12 R C 0.484 176.752 176.300 -0.052 0.000 1.072 12 R CA 1.570 57.579 56.100 -0.151 0.000 0.990 12 R CB -0.338 29.952 30.300 -0.017 0.000 0.889 12 R HN 0.950 nan 8.270 nan 0.000 0.452 13 F N -4.984 114.731 119.950 -0.392 0.000 2.877 13 F HA 0.729 5.256 4.527 0.000 0.000 0.319 13 F C -1.606 173.840 175.800 -0.590 0.000 1.174 13 F CA -2.848 54.938 58.000 -0.356 0.000 0.903 13 F CB 0.810 39.738 39.000 -0.120 0.000 1.357 13 F HN -0.146 nan 8.300 nan 0.000 0.472 14 F N 0.931 120.951 119.950 0.115 0.000 2.507 14 F HA 0.458 4.985 4.527 0.001 0.000 0.325 14 F C -0.195 175.670 175.800 0.108 0.000 1.116 14 F CA -0.778 57.202 58.000 -0.034 0.000 0.930 14 F CB 1.963 40.949 39.000 -0.024 0.000 1.146 14 F HN 0.377 nan 8.300 nan 0.000 0.447 15 E N 1.155 121.447 120.200 0.154 0.000 2.223 15 E HA 0.179 4.529 4.350 0.000 0.000 0.282 15 E C -0.064 176.588 176.600 0.087 0.000 1.046 15 E CA -0.090 56.410 56.400 0.167 0.000 0.857 15 E CB 1.095 30.867 29.700 0.120 0.000 1.055 15 E HN 0.617 nan 8.360 nan 0.000 0.409 16 S N 2.391 118.064 115.700 -0.046 0.000 2.588 16 S HA 0.144 4.614 4.470 0.000 0.000 0.245 16 S C 0.466 174.880 174.600 -0.309 0.000 1.021 16 S CA -0.492 57.606 58.200 -0.170 0.000 1.006 16 S CB 0.021 63.092 63.200 -0.215 0.000 0.830 16 S HN 0.494 nan 8.310 nan 0.000 0.468 17 H N 0.546 119.694 119.070 0.131 0.000 3.440 17 H HA 0.267 4.823 4.556 0.000 0.000 0.259 17 H C 0.704 176.107 175.328 0.126 0.000 1.120 17 H CA 0.185 56.302 56.048 0.115 0.000 1.191 17 H CB 0.555 30.368 29.762 0.085 0.000 1.537 17 H HN 0.460 nan 8.280 nan 0.000 0.547 18 V N 0.954 121.010 119.914 0.236 0.000 2.617 18 V HA 0.492 4.612 4.120 0.000 0.000 0.304 18 V C 0.828 177.071 176.094 0.249 0.000 1.040 18 V CA -0.481 61.940 62.300 0.201 0.000 1.149 18 V CB 0.225 32.160 31.823 0.186 0.000 0.914 18 V HN 0.282 nan 8.190 nan 0.000 0.487 19 A N 4.115 126.962 122.820 0.045 0.000 2.242 19 A HA 0.879 5.199 4.320 0.000 0.000 0.304 19 A C 1.508 178.665 177.584 -0.712 0.000 1.100 19 A CA -0.015 51.897 52.037 -0.210 0.000 0.860 19 A CB 0.526 19.420 19.000 -0.177 0.000 1.168 19 A HN 1.549 nan 8.150 nan 0.000 0.503 20 R N -0.356 119.343 120.500 -1.335 0.000 2.088 20 R HA 0.014 4.354 4.340 0.000 0.000 0.232 20 R C 2.266 178.085 176.300 -0.801 0.000 1.136 20 R CA 2.675 57.732 56.100 -1.738 0.000 0.926 20 R CB -1.874 27.735 30.300 -1.151 0.000 0.837 20 R HN 1.784 nan 8.270 nan 0.000 0.429 21 A N 1.044 123.587 122.820 -0.461 0.000 2.248 21 A HA -0.063 4.257 4.320 0.000 0.000 0.210 21 A C 1.612 179.083 177.584 -0.187 0.000 1.174 21 A CA 1.088 52.972 52.037 -0.255 0.000 0.750 21 A CB -0.377 18.518 19.000 -0.174 0.000 0.780 21 A HN 0.633 nan 8.150 nan 0.000 0.478 22 N N -0.098 118.477 118.700 -0.209 0.000 2.416 22 N HA -0.003 4.738 4.740 0.000 0.000 0.177 22 N C 0.801 176.263 175.510 -0.080 0.000 1.036 22 N CA 1.151 54.132 53.050 -0.114 0.000 0.901 22 N CB -0.102 38.335 38.487 -0.083 0.000 0.976 22 N HN 0.496 nan 8.380 nan 0.000 0.444 23 V N -2.403 117.453 119.914 -0.096 0.000 2.716 23 V HA 0.711 4.831 4.120 0.000 0.000 0.304 23 V C 1.159 177.232 176.094 -0.035 0.000 1.053 23 V CA -0.458 61.816 62.300 -0.045 0.000 0.984 23 V CB 1.401 33.237 31.823 0.021 0.000 1.021 23 V HN 0.062 nan 8.190 nan 0.000 0.467 24 K N 1.971 122.353 120.400 -0.031 0.000 2.121 24 K HA 0.252 4.573 4.320 0.000 0.000 0.203 24 K C 0.993 177.659 176.600 0.111 0.000 1.041 24 K CA 1.357 57.665 56.287 0.036 0.000 0.969 24 K CB -0.400 32.144 32.500 0.073 0.000 0.799 24 K HN 1.265 nan 8.250 nan 0.000 0.456 25 H N -1.686 117.390 119.070 0.010 0.000 3.029 25 H HA 0.498 5.054 4.556 0.000 0.000 0.358 25 H C -1.674 173.656 175.328 0.004 0.000 1.129 25 H CA -1.074 54.982 56.048 0.013 0.000 1.230 25 H CB 0.451 30.226 29.762 0.021 0.000 1.827 25 H HN 0.082 nan 8.280 nan 0.000 0.530 26 L N 2.160 123.399 121.223 0.026 0.000 2.292 26 L HA 0.391 4.731 4.340 0.000 0.000 0.284 26 L C 0.420 177.345 176.870 0.093 0.000 1.065 26 L CA -0.591 54.229 54.840 -0.034 0.000 0.806 26 L CB 1.240 43.179 42.059 -0.200 0.000 1.175 26 L HN 0.548 nan 8.230 nan 0.000 0.431 27 K N 4.156 124.598 120.400 0.070 0.000 2.318 27 K HA 0.624 4.944 4.320 0.000 0.000 0.249 27 K C -0.779 175.864 176.600 0.070 0.000 0.942 27 K CA -0.493 55.857 56.287 0.105 0.000 0.808 27 K CB 1.804 34.374 32.500 0.116 0.000 1.189 27 K HN 0.552 nan 8.250 nan 0.000 0.428 28 I N 3.768 124.385 120.570 0.078 0.000 2.307 28 I HA 0.335 4.506 4.170 0.000 0.000 0.287 28 I C 0.618 176.766 176.117 0.051 0.000 1.054 28 I CA -0.537 60.800 61.300 0.062 0.000 1.218 28 I CB 1.047 39.086 38.000 0.065 0.000 1.398 28 I HN 0.706 nan 8.210 nan 0.000 0.475 29 L N 5.459 126.709 121.223 0.045 0.000 2.462 29 L HA 0.325 4.665 4.340 0.000 0.000 0.272 29 L C 0.287 177.183 176.870 0.043 0.000 1.166 29 L CA 0.079 54.943 54.840 0.039 0.000 0.880 29 L CB 0.068 42.143 42.059 0.027 0.000 1.142 29 L HN 0.750 nan 8.230 nan 0.000 0.473 30 N N 1.680 120.406 118.700 0.044 0.000 2.791 30 N HA 0.314 5.054 4.740 0.000 0.000 0.265 30 N C -0.090 175.453 175.510 0.055 0.000 1.580 30 N CA 0.352 53.429 53.050 0.046 0.000 0.809 30 N CB 1.049 39.559 38.487 0.038 0.000 1.178 30 N HN 0.966 nan 8.380 nan 0.000 0.499 31 T N -0.830 113.767 114.554 0.072 0.000 2.934 31 T HA 0.641 4.991 4.350 0.000 0.000 0.283 31 T C -2.528 172.248 174.700 0.127 0.000 1.005 31 T CA -1.771 60.395 62.100 0.110 0.000 1.041 31 T CB 1.269 70.223 68.868 0.144 0.000 1.042 31 T HN 0.073 nan 8.240 nan 0.000 0.505 32 P HA 0.221 nan 4.420 nan 0.000 0.268 32 P C 0.454 177.841 177.300 0.145 0.000 1.205 32 P CA 0.232 63.379 63.100 0.078 0.000 0.771 32 P CB 0.001 31.687 31.700 -0.024 0.000 0.858 33 N N -0.733 118.023 118.700 0.093 0.000 2.863 33 N HA -0.181 4.560 4.740 0.000 0.000 0.245 33 N C -1.024 174.569 175.510 0.139 0.000 1.001 33 N CA 0.324 53.443 53.050 0.115 0.000 0.901 33 N CB -0.915 37.654 38.487 0.137 0.000 1.124 33 N HN 0.374 nan 8.380 nan 0.000 0.582 34 c N 0.117 118.792 118.600 0.125 0.000 2.614 34 c HA 0.841 5.411 4.570 0.000 0.000 0.320 34 c C 0.839 174.970 174.090 0.068 0.000 1.200 34 c CA -0.410 55.975 56.329 0.092 0.000 1.700 34 c CB 1.212 43.771 42.510 0.083 0.000 2.275 34 c HN 0.424 nan 8.230 nan 0.000 0.492 35 A N 1.673 124.530 122.820 0.062 0.000 2.366 35 A HA 0.588 4.908 4.320 0.000 0.000 0.249 35 A C -0.319 177.298 177.584 0.055 0.000 1.084 35 A CA -0.209 51.859 52.037 0.052 0.000 0.794 35 A CB -0.003 19.027 19.000 0.050 0.000 1.034 35 A HN 0.792 nan 8.150 nan 0.000 0.491 36 L N 0.987 122.233 121.223 0.038 0.000 2.514 36 L HA 0.204 4.545 4.340 0.000 0.000 0.280 36 L C 0.638 177.540 176.870 0.052 0.000 1.223 36 L CA 1.349 56.212 54.840 0.037 0.000 0.864 36 L CB -0.099 41.971 42.059 0.019 0.000 1.118 36 L HN 0.750 nan 8.230 nan 0.000 0.494 37 Q N 2.399 122.240 119.800 0.070 0.000 2.315 37 Q HA 0.541 4.882 4.340 0.000 0.000 0.273 37 Q C -1.297 174.754 176.000 0.084 0.000 1.053 37 Q CA -0.678 55.199 55.803 0.124 0.000 0.817 37 Q CB 2.636 31.488 28.738 0.189 0.000 1.326 37 Q HN 0.344 nan 8.270 nan 0.000 0.423 38 I N 2.730 123.349 120.570 0.081 0.000 2.352 38 I HA 0.302 4.472 4.170 0.000 0.000 0.290 38 I C -0.411 175.722 176.117 0.026 0.000 1.036 38 I CA -0.455 60.861 61.300 0.026 0.000 1.336 38 I CB 0.750 38.726 38.000 -0.040 0.000 1.407 38 I HN 0.327 nan 8.210 nan 0.000 0.497 39 V N 5.856 125.766 119.914 -0.007 0.000 2.443 39 V HA 0.711 4.831 4.120 0.000 0.000 0.293 39 V C 0.284 176.330 176.094 -0.081 0.000 1.021 39 V CA -0.651 61.625 62.300 -0.041 0.000 0.848 39 V CB 1.469 33.266 31.823 -0.043 0.000 0.998 39 V HN 0.880 nan 8.190 nan 0.000 0.424 40 A N 4.059 126.823 122.820 -0.093 0.000 2.330 40 A HA 0.995 5.316 4.320 0.000 0.000 0.329 40 A C 0.259 177.736 177.584 -0.177 0.000 1.135 40 A CA -0.499 51.449 52.037 -0.149 0.000 0.817 40 A CB 1.260 20.225 19.000 -0.058 0.000 1.269 40 A HN 1.147 nan 8.150 nan 0.000 0.469 41 R N 1.121 121.452 120.500 -0.282 0.000 2.265 41 R HA 0.644 4.984 4.340 0.000 0.000 0.319 41 R C -0.505 175.732 176.300 -0.104 0.000 1.006 41 R CA -0.479 55.509 56.100 -0.187 0.000 0.880 41 R CB -0.199 29.973 30.300 -0.214 0.000 1.077 41 R HN 0.740 nan 8.270 nan 0.000 0.454 42 L N 1.877 123.066 121.223 -0.057 0.000 2.452 42 L HA 0.368 4.708 4.340 0.000 0.000 0.267 42 L C 2.204 179.060 176.870 -0.024 0.000 1.188 42 L CA 0.381 55.202 54.840 -0.032 0.000 0.821 42 L CB 0.841 42.889 42.059 -0.017 0.000 1.102 42 L HN 0.940 nan 8.230 nan 0.000 0.470 43 K N 1.713 122.100 120.400 -0.022 0.000 2.186 43 K HA -0.055 4.265 4.320 0.000 0.000 0.202 43 K C 1.233 177.826 176.600 -0.010 0.000 1.052 43 K CA 1.180 57.459 56.287 -0.014 0.000 0.965 43 K CB -0.801 31.687 32.500 -0.020 0.000 0.746 43 K HN 0.864 nan 8.250 nan 0.000 0.457 44 N N 0.617 119.310 118.700 -0.012 0.000 2.457 44 N HA -0.118 4.622 4.740 0.000 0.000 0.180 44 N C 0.882 176.390 175.510 -0.004 0.000 1.050 44 N CA 1.539 54.584 53.050 -0.009 0.000 0.906 44 N CB -0.026 38.455 38.487 -0.009 0.000 0.968 44 N HN 0.820 nan 8.380 nan 0.000 0.445 45 N N -2.200 116.498 118.700 -0.004 0.000 1.938 45 N HA 0.039 4.780 4.740 0.000 0.000 0.225 45 N C -0.088 175.420 175.510 -0.002 0.000 1.400 45 N CA -0.229 52.820 53.050 -0.002 0.000 0.772 45 N CB 0.291 38.778 38.487 0.000 0.000 1.124 45 N HN -0.218 nan 8.380 nan 0.000 0.513 46 N N -0.191 118.507 118.700 -0.005 0.000 2.900 46 N HA -0.230 4.511 4.740 0.000 0.000 0.240 46 N C -0.075 175.428 175.510 -0.013 0.000 0.953 46 N CA 1.443 54.491 53.050 -0.004 0.000 0.950 46 N CB -1.367 37.124 38.487 0.006 0.000 1.102 46 N HN 0.681 nan 8.380 nan 0.000 0.593 47 R N 1.009 121.500 120.500 -0.016 0.000 2.442 47 R HA 0.412 4.752 4.340 0.000 0.000 0.291 47 R C 0.450 176.724 176.300 -0.042 0.000 1.069 47 R CA 0.348 56.434 56.100 -0.024 0.000 1.022 47 R CB 0.031 30.321 30.300 -0.017 0.000 0.976 47 R HN 0.515 nan 8.270 nan 0.000 0.443 48 Q N 1.011 120.779 119.800 -0.053 0.000 2.304 48 Q HA 0.489 4.829 4.340 0.000 0.000 0.260 48 Q C -0.368 175.578 176.000 -0.091 0.000 0.965 48 Q CA 0.034 55.791 55.803 -0.077 0.000 0.898 48 Q CB 1.342 30.038 28.738 -0.069 0.000 1.196 48 Q HN 0.753 nan 8.270 nan 0.000 0.402 49 V N 0.081 119.936 119.914 -0.099 0.000 2.925 49 V HA 0.578 4.698 4.120 0.000 0.000 0.311 49 V C -0.699 175.319 176.094 -0.127 0.000 1.104 49 V CA -1.256 60.968 62.300 -0.126 0.000 0.954 49 V CB 1.500 33.274 31.823 -0.083 0.000 1.022 49 V HN 0.843 nan 8.190 nan 0.000 0.427 50 c N 4.260 122.736 118.600 -0.206 0.000 2.435 50 c HA 0.644 5.214 4.570 0.000 0.000 0.375 50 c C 0.393 174.498 174.090 0.026 0.000 1.281 50 c CA -0.380 55.867 56.329 -0.136 0.000 1.963 50 c CB -0.612 41.659 42.510 -0.399 0.000 2.490 50 c HN 0.725 nan 8.230 nan 0.000 0.557 51 I N 2.356 123.014 120.570 0.146 0.000 2.412 51 I HA 0.205 4.375 4.170 0.000 0.000 0.296 51 I C -0.049 176.127 176.117 0.100 0.000 0.987 51 I CA -0.188 61.173 61.300 0.101 0.000 1.180 51 I CB 1.196 39.181 38.000 -0.025 0.000 1.340 51 I HN 0.563 nan 8.210 nan 0.000 0.455 52 D N 8.111 128.528 120.400 0.029 0.000 2.363 52 D HA 0.106 4.746 4.640 0.000 0.000 0.263 52 D C -1.677 174.489 176.300 -0.223 0.000 1.258 52 D CA -1.737 52.183 54.000 -0.133 0.000 0.907 52 D CB 1.268 42.032 40.800 -0.061 0.000 1.107 52 D HN 0.206 nan 8.370 nan 0.000 0.495 53 P HA -0.121 nan 4.420 nan 0.000 0.221 53 P C 0.993 178.166 177.300 -0.211 0.000 1.145 53 P CA 1.493 64.440 63.100 -0.255 0.000 0.795 53 P CB 0.047 31.594 31.700 -0.255 0.000 0.775 54 K N -0.247 120.043 120.400 -0.183 0.000 2.515 54 K HA -0.035 4.285 4.320 0.000 0.000 0.196 54 K C 0.924 177.454 176.600 -0.116 0.000 1.038 54 K CA 0.627 56.837 56.287 -0.128 0.000 0.967 54 K CB -1.404 31.035 32.500 -0.101 0.000 0.780 54 K HN 0.202 nan 8.250 nan 0.000 0.483 55 L N 1.628 122.752 121.223 -0.165 0.000 2.462 55 L HA 0.052 4.393 4.340 0.000 0.000 0.272 55 L C 1.411 178.169 176.870 -0.186 0.000 1.166 55 L CA -0.267 54.478 54.840 -0.159 0.000 0.880 55 L CB 0.889 42.805 42.059 -0.239 0.000 1.142 55 L HN 0.333 nan 8.230 nan 0.000 0.473 56 K N 4.055 124.440 120.400 -0.025 0.000 2.059 56 K HA -0.212 4.108 4.320 0.000 0.000 0.212 56 K C 1.853 178.485 176.600 0.053 0.000 1.050 56 K CA 2.355 58.660 56.287 0.031 0.000 0.927 56 K CB -0.168 32.393 32.500 0.103 0.000 0.714 56 K HN 0.833 nan 8.250 nan 0.000 0.447 57 W N 0.809 122.125 121.300 0.027 0.000 2.467 57 W HA -0.071 4.589 4.660 0.000 0.000 0.275 57 W C 1.235 177.793 176.519 0.064 0.000 1.239 57 W CA 0.380 57.749 57.345 0.040 0.000 1.266 57 W CB -0.513 28.962 29.460 0.024 0.000 1.112 57 W HN -0.077 nan 8.180 nan 0.000 0.576 58 I N 1.816 121.884 120.570 -0.837 0.000 2.353 58 I HA -0.234 3.936 4.170 0.000 0.000 0.248 58 I C 2.622 178.621 176.117 -0.196 0.000 1.119 58 I CA 1.361 62.254 61.300 -0.679 0.000 1.417 58 I CB -1.064 36.427 38.000 -0.848 0.000 1.078 58 I HN 0.125 nan 8.210 nan 0.000 0.421 59 Q N 0.579 120.284 119.800 -0.159 0.000 2.061 59 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 59 Q C 2.044 178.040 176.000 -0.008 0.000 0.984 59 Q CA 1.764 57.527 55.803 -0.067 0.000 0.846 59 Q CB -0.097 28.608 28.738 -0.056 0.000 0.902 59 Q HN 0.556 nan 8.270 nan 0.000 0.421 60 E N -0.293 119.929 120.200 0.036 0.000 2.150 60 E HA -0.199 4.151 4.350 0.000 0.000 0.193 60 E C 1.666 178.316 176.600 0.084 0.000 0.985 60 E CA 0.886 57.324 56.400 0.064 0.000 0.814 60 E CB -0.170 29.589 29.700 0.099 0.000 0.752 60 E HN 0.366 nan 8.360 nan 0.000 0.466 61 Y N 1.457 121.762 120.300 0.009 0.000 2.114 61 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 61 Y C 1.865 177.757 175.900 -0.014 0.000 1.143 61 Y CA 1.509 59.620 58.100 0.019 0.000 1.135 61 Y CB -0.162 38.311 38.460 0.021 0.000 0.980 61 Y HN -0.067 nan 8.280 nan 0.000 0.499 62 L N 0.267 121.480 121.223 -0.017 0.000 2.141 62 L HA -0.119 4.222 4.340 0.000 0.000 0.209 62 L C 2.840 179.633 176.870 -0.129 0.000 1.094 62 L CA 1.430 56.203 54.840 -0.110 0.000 0.763 62 L CB -1.129 40.926 42.059 -0.006 0.000 0.908 62 L HN 0.455 nan 8.230 nan 0.000 0.437 63 E N 0.831 120.982 120.200 -0.081 0.000 2.204 63 E HA -0.142 4.208 4.350 0.000 0.000 0.194 63 E C 1.744 178.293 176.600 -0.085 0.000 0.989 63 E CA 1.558 57.919 56.400 -0.065 0.000 0.824 63 E CB -0.578 29.103 29.700 -0.032 0.000 0.756 63 E HN 0.530 nan 8.360 nan 0.000 0.477 64 K N -0.425 119.899 120.400 -0.127 0.000 3.202 64 K HA 0.783 5.103 4.320 0.000 0.000 0.206 64 K C 0.670 177.122 176.600 -0.248 0.000 1.142 64 K CA 0.352 56.558 56.287 -0.135 0.000 0.979 64 K CB -0.096 32.359 32.500 -0.075 0.000 0.863 64 K HN 0.729 nan 8.250 nan 0.000 0.479 65 A N 1.437 124.065 122.820 -0.320 0.000 2.797 65 A HA 0.579 4.899 4.320 0.000 0.000 0.287 65 A C 0.539 178.006 177.584 -0.196 0.000 1.369 65 A CA -0.207 51.585 52.037 -0.408 0.000 0.968 65 A CB -0.725 17.954 19.000 -0.535 0.000 1.069 65 A HN 0.573 nan 8.150 nan 0.000 0.571 66 L N 0.000 121.143 121.223 -0.134 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 66 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502