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 1esr_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDSVSIPITc cFNVINRKIP IQRLESYTRI TNIQcPKEAV IFKTQRGKEV DATA SEQUENCE cADPKERWVR DSMKHLDQIF QNLKP 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 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.299 177.300 -0.002 0.000 0.000 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.000 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.000 3 D N -0.669 119.730 120.400 -0.002 0.000 2.378 3 D HA -0.050 4.589 4.640 -0.000 0.000 0.227 3 D C 1.411 177.710 176.300 -0.002 0.000 1.012 3 D CA 1.241 55.240 54.000 -0.001 0.000 0.905 3 D CB -0.071 40.728 40.800 -0.001 0.000 0.895 3 D HN 0.395 nan 8.370 nan 0.000 0.532 4 S N -0.844 114.855 115.700 -0.003 0.000 2.414 4 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 4 S C 1.921 176.520 174.600 -0.003 0.000 1.022 4 S CA 0.230 58.428 58.200 -0.004 0.000 0.958 4 S CB -0.320 62.877 63.200 -0.005 0.000 0.797 4 S HN 0.098 nan 8.310 nan 0.000 0.493 5 V N 2.833 122.746 119.914 -0.002 0.000 3.141 5 V HA 0.019 4.139 4.120 -0.000 0.000 0.265 5 V C 2.214 178.309 176.094 0.002 0.000 1.126 5 V CA 1.450 63.749 62.300 -0.001 0.000 1.141 5 V CB -0.716 31.107 31.823 -0.000 0.000 0.743 5 V HN 0.815 nan 8.190 nan 0.000 0.492 6 S N -1.445 114.256 115.700 0.002 0.000 2.593 6 S HA 0.380 4.850 4.470 -0.000 0.000 0.236 6 S C 0.298 174.900 174.600 0.004 0.000 0.991 6 S CA -0.424 57.778 58.200 0.003 0.000 0.963 6 S CB -0.267 62.935 63.200 0.003 0.000 0.865 6 S HN 0.387 nan 8.310 nan 0.000 0.488 7 I N 3.690 124.261 120.570 0.002 0.000 2.575 7 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 7 I C -1.893 174.228 176.117 0.006 0.000 1.085 7 I CA -2.132 59.169 61.300 0.002 0.000 1.403 7 I CB 0.392 38.391 38.000 -0.001 0.000 1.409 7 I HN 0.117 nan 8.210 nan 0.000 0.557 8 P HA 0.280 nan 4.420 nan 0.000 0.272 8 P C -0.778 176.530 177.300 0.013 0.000 1.223 8 P CA 0.067 63.176 63.100 0.014 0.000 0.784 8 P CB 0.851 32.560 31.700 0.016 0.000 0.923 9 I N 0.856 121.439 120.570 0.021 0.000 2.436 9 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 9 I C 0.230 176.362 176.117 0.025 0.000 1.010 9 I CA -0.430 60.878 61.300 0.014 0.000 1.098 9 I CB 2.035 40.040 38.000 0.008 0.000 1.266 9 I HN 0.153 nan 8.210 nan 0.000 0.434 10 T N 4.702 119.261 114.554 0.008 0.000 2.806 10 T HA 0.426 4.775 4.350 -0.000 0.000 0.290 10 T C -0.399 174.286 174.700 -0.025 0.000 0.966 10 T CA -0.231 61.879 62.100 0.016 0.000 1.060 10 T CB 0.576 69.449 68.868 0.009 0.000 0.927 10 T HN 0.533 nan 8.240 nan 0.000 0.485 11 c N 1.740 120.321 118.600 -0.032 0.000 2.913 11 c HA 0.629 5.199 4.570 -0.000 0.000 0.322 11 c C 0.032 174.010 174.090 -0.186 0.000 1.292 11 c CA -0.884 55.324 56.329 -0.201 0.000 1.649 11 c CB 1.455 43.670 42.510 -0.492 0.000 2.139 11 c HN 0.858 nan 8.230 nan 0.000 0.475 12 c N 1.501 119.932 118.600 -0.282 0.000 2.251 12 c HA 0.415 4.985 4.570 -0.000 0.000 0.323 12 c C 0.824 174.733 174.090 -0.302 0.000 1.241 12 c CA -0.284 55.943 56.329 -0.169 0.000 1.601 12 c CB -1.353 41.094 42.510 -0.106 0.000 2.251 12 c HN 0.889 nan 8.230 nan 0.000 0.488 13 F N 1.818 121.771 119.950 0.004 0.000 2.569 13 F HA 0.132 4.659 4.527 -0.000 0.000 0.295 13 F C 1.091 176.897 175.800 0.010 0.000 1.115 13 F CA 0.516 58.519 58.000 0.005 0.000 1.450 13 F CB 0.063 39.067 39.000 0.006 0.000 1.107 13 F HN 0.566 nan 8.300 nan 0.000 0.563 14 N N -1.527 117.264 118.700 0.152 0.000 2.357 14 N HA 0.553 5.293 4.740 -0.000 0.000 0.284 14 N C -1.567 173.987 175.510 0.073 0.000 1.236 14 N CA -0.786 52.326 53.050 0.102 0.000 0.774 14 N CB 3.011 41.563 38.487 0.108 0.000 1.534 14 N HN -0.213 nan 8.380 nan 0.000 0.478 15 V N -1.118 118.838 119.914 0.070 0.000 2.769 15 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 15 V C 0.174 176.340 176.094 0.120 0.000 1.061 15 V CA -1.055 61.293 62.300 0.080 0.000 0.931 15 V CB 1.465 33.321 31.823 0.056 0.000 1.010 15 V HN 0.731 nan 8.190 nan 0.000 0.433 16 I N 2.686 123.357 120.570 0.169 0.000 2.872 16 I HA 0.129 4.298 4.170 -0.000 0.000 0.291 16 I C 1.123 177.358 176.117 0.197 0.000 1.216 16 I CA 0.601 62.014 61.300 0.188 0.000 1.424 16 I CB 0.693 38.844 38.000 0.253 0.000 1.351 16 I HN 0.830 nan 8.210 nan 0.000 0.592 17 N N 4.485 123.262 118.700 0.128 0.000 2.322 17 N HA 0.069 4.809 4.740 -0.000 0.000 0.181 17 N C -0.466 175.083 175.510 0.065 0.000 1.088 17 N CA 0.071 53.187 53.050 0.110 0.000 0.885 17 N CB 0.207 38.734 38.487 0.068 0.000 1.013 17 N HN 0.563 nan 8.380 nan 0.000 0.472 18 R N 0.894 121.397 120.500 0.005 0.000 2.428 18 R HA 0.321 4.660 4.340 -0.000 0.000 0.294 18 R C 0.242 176.333 176.300 -0.347 0.000 1.000 18 R CA -0.847 55.180 56.100 -0.122 0.000 0.960 18 R CB 0.915 31.151 30.300 -0.107 0.000 1.076 18 R HN -0.224 nan 8.270 nan 0.000 0.475 19 K N 3.777 123.800 120.400 -0.628 0.000 2.295 19 K HA 0.139 4.459 4.320 -0.000 0.000 0.270 19 K C -0.777 175.233 176.600 -0.985 0.000 1.011 19 K CA -0.022 55.388 56.287 -1.462 0.000 0.953 19 K CB 0.616 32.268 32.500 -1.414 0.000 0.956 19 K HN 0.713 nan 8.250 nan 0.000 0.477 20 I N 3.252 123.110 120.570 -1.185 0.000 2.460 20 I HA 0.235 4.404 4.170 -0.000 0.000 0.298 20 I C -2.115 173.808 176.117 -0.325 0.000 0.989 20 I CA -2.735 58.278 61.300 -0.479 0.000 1.173 20 I CB 1.850 39.731 38.000 -0.199 0.000 1.338 20 I HN 0.483 nan 8.210 nan 0.000 0.456 21 P HA 0.089 nan 4.420 nan 0.000 0.267 21 P C 0.742 177.994 177.300 -0.081 0.000 1.209 21 P CA -0.241 62.784 63.100 -0.126 0.000 0.763 21 P CB 0.352 31.995 31.700 -0.094 0.000 0.816 22 I N 2.847 123.380 120.570 -0.060 0.000 2.335 22 I HA -0.235 3.934 4.170 -0.000 0.000 0.251 22 I C 2.199 178.313 176.117 -0.006 0.000 1.129 22 I CA 1.643 62.922 61.300 -0.035 0.000 1.402 22 I CB -1.399 36.570 38.000 -0.052 0.000 1.069 22 I HN 0.507 nan 8.210 nan 0.000 0.424 23 Q N 0.429 120.221 119.800 -0.013 0.000 2.436 23 Q HA -0.149 4.190 4.340 -0.000 0.000 0.209 23 Q C 1.779 177.793 176.000 0.023 0.000 0.965 23 Q CA 0.841 56.656 55.803 0.020 0.000 0.910 23 Q CB -0.418 28.324 28.738 0.006 0.000 0.980 23 Q HN 0.291 nan 8.270 nan 0.000 0.491 24 R N 0.843 121.343 120.500 -0.000 0.000 2.119 24 R HA 0.250 4.590 4.340 -0.000 0.000 0.222 24 R C 0.797 177.106 176.300 0.016 0.000 1.088 24 R CA 0.309 56.411 56.100 0.003 0.000 0.984 24 R CB -0.477 29.814 30.300 -0.016 0.000 0.884 24 R HN 0.293 nan 8.270 nan 0.000 0.447 25 L N 1.871 123.089 121.223 -0.009 0.000 2.361 25 L HA 0.143 4.482 4.340 -0.000 0.000 0.278 25 L C 1.489 178.403 176.870 0.073 0.000 1.113 25 L CA 0.068 54.901 54.840 -0.012 0.000 0.849 25 L CB 0.787 42.706 42.059 -0.233 0.000 1.155 25 L HN 0.105 nan 8.230 nan 0.000 0.452 26 E N 2.213 122.480 120.200 0.112 0.000 2.447 26 E HA 0.054 4.403 4.350 -0.000 0.000 0.204 26 E C -0.102 176.576 176.600 0.129 0.000 0.977 26 E CA 0.394 56.857 56.400 0.105 0.000 0.950 26 E CB 0.841 30.589 29.700 0.080 0.000 0.975 26 E HN 0.760 nan 8.360 nan 0.000 0.496 27 S N -0.827 114.996 115.700 0.205 0.000 2.627 27 S HA 0.495 4.965 4.470 -0.000 0.000 0.268 27 S C -1.236 173.572 174.600 0.346 0.000 1.130 27 S CA -0.851 57.465 58.200 0.193 0.000 0.819 27 S CB 1.059 64.296 63.200 0.062 0.000 1.100 27 S HN 0.226 nan 8.310 nan 0.000 0.465 28 Y N -1.365 118.969 120.300 0.058 0.000 2.609 28 Y HA 0.852 5.402 4.550 -0.000 0.000 0.336 28 Y C -0.789 175.042 175.900 -0.115 0.000 1.129 28 Y CA -0.400 57.679 58.100 -0.036 0.000 1.040 28 Y CB 1.102 39.476 38.460 -0.143 0.000 1.310 28 Y HN 1.211 nan 8.280 nan 0.000 0.460 29 T N -0.257 114.215 114.554 -0.136 0.000 2.901 29 T HA 0.714 5.063 4.350 -0.000 0.000 0.293 29 T C -1.008 173.651 174.700 -0.068 0.000 1.084 29 T CA -1.293 60.680 62.100 -0.211 0.000 1.008 29 T CB 2.156 70.931 68.868 -0.154 0.000 1.170 29 T HN 0.836 nan 8.240 nan 0.000 0.509 30 R N 0.578 121.025 120.500 -0.087 0.000 2.532 30 R HA 0.519 4.859 4.340 -0.000 0.000 0.295 30 R C -0.173 176.081 176.300 -0.077 0.000 0.968 30 R CA -1.044 55.024 56.100 -0.054 0.000 0.916 30 R CB 1.012 31.291 30.300 -0.035 0.000 1.124 30 R HN 0.507 nan 8.270 nan 0.000 0.463 31 I N 2.788 123.307 120.570 -0.086 0.000 2.618 31 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 31 I C 1.539 177.609 176.117 -0.078 0.000 1.146 31 I CA 0.893 62.140 61.300 -0.089 0.000 1.425 31 I CB 0.844 38.778 38.000 -0.110 0.000 1.383 31 I HN 0.836 nan 8.210 nan 0.000 0.562 32 T N 1.302 115.814 114.554 -0.070 0.000 3.004 32 T HA 0.112 4.461 4.350 -0.000 0.000 0.266 32 T C 0.624 175.291 174.700 -0.054 0.000 0.986 32 T CA -0.352 61.713 62.100 -0.059 0.000 0.902 32 T CB 0.142 68.977 68.868 -0.054 0.000 1.118 32 T HN 0.489 nan 8.240 nan 0.000 0.522 33 N N 1.523 120.188 118.700 -0.060 0.000 2.434 33 N HA 0.277 5.016 4.740 -0.000 0.000 0.272 33 N C 0.723 176.201 175.510 -0.053 0.000 1.040 33 N CA -0.325 52.696 53.050 -0.049 0.000 0.956 33 N CB 1.463 39.924 38.487 -0.043 0.000 1.108 33 N HN 0.228 nan 8.380 nan 0.000 0.481 34 I N 3.031 123.577 120.570 -0.040 0.000 2.700 34 I HA -0.215 3.955 4.170 -0.000 0.000 0.261 34 I C 1.686 177.781 176.117 -0.037 0.000 1.219 34 I CA 0.873 62.150 61.300 -0.038 0.000 1.463 34 I CB 0.256 38.240 38.000 -0.027 0.000 1.092 34 I HN 0.573 nan 8.210 nan 0.000 0.452 35 Q N 0.110 119.891 119.800 -0.033 0.000 2.224 35 Q HA -0.069 4.270 4.340 -0.000 0.000 0.203 35 Q C 1.052 177.026 176.000 -0.043 0.000 0.970 35 Q CA 0.498 56.289 55.803 -0.020 0.000 0.865 35 Q CB -0.465 28.270 28.738 -0.004 0.000 0.922 35 Q HN 0.514 nan 8.270 nan 0.000 0.445 36 c N 2.378 120.923 118.600 -0.092 0.000 2.657 36 c HA 0.085 4.654 4.570 -0.000 0.000 0.404 36 c C -0.543 173.443 174.090 -0.173 0.000 1.291 36 c CA -1.148 55.066 56.329 -0.191 0.000 2.218 36 c CB 0.400 42.777 42.510 -0.222 0.000 2.687 36 c HN 0.346 nan 8.230 nan 0.000 0.634 37 P HA 0.011 nan 4.420 nan 0.000 0.235 37 P C -0.150 177.080 177.300 -0.116 0.000 1.177 37 P CA 1.187 64.205 63.100 -0.137 0.000 0.785 37 P CB 0.175 31.805 31.700 -0.116 0.000 0.885 38 K N -1.063 119.243 120.400 -0.157 0.000 2.551 38 K HA 0.359 4.678 4.320 -0.000 0.000 0.269 38 K C -1.028 175.504 176.600 -0.112 0.000 0.949 38 K CA -0.797 55.425 56.287 -0.108 0.000 0.849 38 K CB 1.639 34.087 32.500 -0.086 0.000 1.411 38 K HN -0.254 nan 8.250 nan 0.000 0.432 39 E N 0.514 120.662 120.200 -0.087 0.000 2.360 39 E HA 0.428 4.777 4.350 -0.000 0.000 0.269 39 E C -0.676 175.865 176.600 -0.100 0.000 1.022 39 E CA -0.124 56.223 56.400 -0.088 0.000 0.887 39 E CB 1.411 31.068 29.700 -0.071 0.000 0.990 39 E HN 0.651 nan 8.360 nan 0.000 0.426 40 A N 1.989 124.741 122.820 -0.114 0.000 2.566 40 A HA 0.516 4.836 4.320 -0.000 0.000 0.290 40 A C -1.055 176.433 177.584 -0.160 0.000 1.071 40 A CA -0.739 51.217 52.037 -0.135 0.000 0.658 40 A CB 1.081 20.009 19.000 -0.120 0.000 1.285 40 A HN 0.395 nan 8.150 nan 0.000 0.427 41 V N -1.293 118.479 119.914 -0.236 0.000 2.815 41 V HA 0.866 4.985 4.120 -0.000 0.000 0.314 41 V C -0.596 175.308 176.094 -0.317 0.000 1.064 41 V CA -0.768 61.352 62.300 -0.300 0.000 0.952 41 V CB 1.541 33.051 31.823 -0.521 0.000 1.020 41 V HN 0.724 nan 8.190 nan 0.000 0.439 42 I N 3.834 124.266 120.570 -0.230 0.000 2.354 42 I HA 0.429 4.598 4.170 -0.000 0.000 0.286 42 I C -0.796 175.258 176.117 -0.105 0.000 1.007 42 I CA -0.123 61.098 61.300 -0.132 0.000 1.167 42 I CB 1.020 38.991 38.000 -0.048 0.000 1.320 42 I HN 0.507 nan 8.210 nan 0.000 0.458 43 F N 5.195 125.198 119.950 0.088 0.000 2.399 43 F HA 0.319 4.845 4.527 -0.001 0.000 0.342 43 F C 0.682 176.536 175.800 0.092 0.000 1.106 43 F CA -0.510 57.558 58.000 0.113 0.000 1.196 43 F CB 0.733 39.802 39.000 0.115 0.000 1.163 43 F HN 0.309 nan 8.300 nan 0.000 0.547 44 K N 2.033 122.613 120.400 0.298 0.000 2.263 44 K HA 0.318 4.638 4.320 -0.000 0.000 0.272 44 K C 0.035 176.731 176.600 0.160 0.000 1.033 44 K CA -0.485 55.908 56.287 0.177 0.000 0.884 44 K CB 0.705 33.273 32.500 0.114 0.000 1.107 44 K HN 0.800 nan 8.250 nan 0.000 0.460 45 T N 0.499 115.128 114.554 0.126 0.000 2.732 45 T HA 0.044 4.394 4.350 -0.000 0.000 0.287 45 T C 1.209 175.949 174.700 0.067 0.000 0.993 45 T CA -0.207 61.946 62.100 0.088 0.000 0.966 45 T CB 0.819 69.729 68.868 0.069 0.000 1.047 45 T HN 0.665 nan 8.240 nan 0.000 0.527 46 Q N 0.155 119.986 119.800 0.052 0.000 2.061 46 Q HA -0.161 4.178 4.340 -0.000 0.000 0.204 46 Q C 2.427 178.450 176.000 0.037 0.000 0.984 46 Q CA 1.650 57.478 55.803 0.042 0.000 0.846 46 Q CB -0.247 28.511 28.738 0.034 0.000 0.902 46 Q HN 0.618 nan 8.270 nan 0.000 0.421 47 R N -0.654 119.867 120.500 0.036 0.000 2.235 47 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 47 R C 1.447 177.768 176.300 0.035 0.000 1.059 47 R CA 0.967 57.086 56.100 0.031 0.000 0.997 47 R CB -0.195 30.122 30.300 0.029 0.000 0.884 47 R HN 0.442 nan 8.270 nan 0.000 0.462 48 G N -0.230 108.596 108.800 0.045 0.000 2.176 48 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 48 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 48 G C 0.050 174.981 174.900 0.052 0.000 0.986 48 G CA -0.132 44.996 45.100 0.046 0.000 0.643 48 G HN 0.239 nan 8.290 nan 0.000 0.522 49 K N 0.996 121.430 120.400 0.058 0.000 2.319 49 K HA 0.315 4.634 4.320 -0.000 0.000 0.265 49 K C -0.111 176.541 176.600 0.085 0.000 1.000 49 K CA 0.263 56.588 56.287 0.065 0.000 0.943 49 K CB 0.264 32.801 32.500 0.063 0.000 0.950 49 K HN 0.445 nan 8.250 nan 0.000 0.485 50 E N 1.568 121.818 120.200 0.084 0.000 2.187 50 E HA 0.324 4.674 4.350 -0.000 0.000 0.268 50 E C -1.321 175.348 176.600 0.115 0.000 0.896 50 E CA -0.891 55.568 56.400 0.099 0.000 0.766 50 E CB 2.134 31.876 29.700 0.071 0.000 1.142 50 E HN 0.187 nan 8.360 nan 0.000 0.408 51 V N 2.656 122.665 119.914 0.158 0.000 2.525 51 V HA 0.210 4.330 4.120 -0.000 0.000 0.299 51 V C -0.225 175.963 176.094 0.156 0.000 1.034 51 V CA -1.011 61.400 62.300 0.185 0.000 0.863 51 V CB 1.502 33.488 31.823 0.271 0.000 0.999 51 V HN 0.869 nan 8.190 nan 0.000 0.423 52 c N 4.554 123.218 118.600 0.106 0.000 2.585 52 c HA 0.791 5.361 4.570 -0.000 0.000 0.406 52 c C 0.864 174.996 174.090 0.070 0.000 1.312 52 c CA 0.039 56.394 56.329 0.044 0.000 1.924 52 c CB -0.390 42.142 42.510 0.037 0.000 2.578 52 c HN 1.062 nan 8.230 nan 0.000 0.580 53 A N 2.533 125.332 122.820 -0.034 0.000 2.556 53 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 53 A C -1.191 176.312 177.584 -0.135 0.000 1.091 53 A CA -0.382 51.640 52.037 -0.025 0.000 0.704 53 A CB 1.035 20.026 19.000 -0.015 0.000 1.300 53 A HN 0.715 nan 8.150 nan 0.000 0.406 54 D N 1.696 122.031 120.400 -0.109 0.000 2.347 54 D HA 0.359 4.999 4.640 -0.000 0.000 0.235 54 D C -1.484 174.699 176.300 -0.195 0.000 1.149 54 D CA -1.898 52.032 54.000 -0.118 0.000 0.850 54 D CB 1.279 42.053 40.800 -0.044 0.000 1.061 54 D HN 0.166 nan 8.370 nan 0.000 0.487 55 P HA -0.104 nan 4.420 nan 0.000 0.234 55 P C 0.405 177.607 177.300 -0.164 0.000 1.167 55 P CA 0.662 63.628 63.100 -0.224 0.000 0.763 55 P CB 0.289 31.873 31.700 -0.194 0.000 0.835 56 K N -0.164 120.164 120.400 -0.120 0.000 2.366 56 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 56 K C 0.903 177.458 176.600 -0.075 0.000 1.044 56 K CA 0.416 56.656 56.287 -0.079 0.000 0.973 56 K CB -0.100 32.370 32.500 -0.050 0.000 0.767 56 K HN 0.327 nan 8.250 nan 0.000 0.475 57 E N 1.061 121.192 120.200 -0.115 0.000 2.366 57 E HA 0.034 4.384 4.350 -0.000 0.000 0.266 57 E C 0.665 177.192 176.600 -0.122 0.000 1.051 57 E CA -0.403 55.949 56.400 -0.080 0.000 0.884 57 E CB 1.094 30.759 29.700 -0.059 0.000 1.006 57 E HN -0.015 nan 8.360 nan 0.000 0.417 58 R N 3.750 124.256 120.500 0.010 0.000 2.097 58 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 58 R C 2.025 178.352 176.300 0.045 0.000 1.135 58 R CA 2.437 58.559 56.100 0.036 0.000 0.934 58 R CB -0.580 29.775 30.300 0.092 0.000 0.846 58 R HN 0.879 nan 8.270 nan 0.000 0.431 59 W N 0.049 121.352 121.300 0.004 0.000 2.331 59 W HA -0.144 4.516 4.660 -0.000 0.000 0.291 59 W C 1.422 177.950 176.519 0.016 0.000 1.214 59 W CA 1.132 58.473 57.345 -0.006 0.000 1.228 59 W CB -1.156 28.294 29.460 -0.017 0.000 1.135 59 W HN 0.012 nan 8.180 nan 0.000 0.537 60 V N 2.501 121.979 119.914 -0.727 0.000 2.323 60 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 60 V C 2.840 178.774 176.094 -0.266 0.000 1.041 60 V CA 2.508 64.385 62.300 -0.706 0.000 1.025 60 V CB -0.874 30.459 31.823 -0.816 0.000 0.656 60 V HN 0.075 nan 8.190 nan 0.000 0.451 61 R N 0.289 120.662 120.500 -0.212 0.000 2.096 61 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 61 R C 2.000 178.262 176.300 -0.064 0.000 1.127 61 R CA 1.614 57.635 56.100 -0.132 0.000 0.968 61 R CB -0.495 29.750 30.300 -0.091 0.000 0.861 61 R HN 0.461 nan 8.270 nan 0.000 0.440 62 D N 0.328 120.713 120.400 -0.025 0.000 2.117 62 D HA -0.080 4.559 4.640 -0.000 0.000 0.197 62 D C 1.910 178.245 176.300 0.059 0.000 0.987 62 D CA 1.497 55.514 54.000 0.029 0.000 0.829 62 D CB -0.128 40.703 40.800 0.051 0.000 0.961 62 D HN 0.125 nan 8.370 nan 0.000 0.460 63 S N 0.249 115.974 115.700 0.041 0.000 2.383 63 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 63 S C 2.083 176.742 174.600 0.098 0.000 1.026 63 S CA 0.662 58.908 58.200 0.077 0.000 0.981 63 S CB -0.108 63.047 63.200 -0.075 0.000 0.818 63 S HN 0.237 nan 8.310 nan 0.000 0.472 64 M N 1.342 120.923 119.600 -0.031 0.000 2.117 64 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 64 M C 2.317 178.624 176.300 0.013 0.000 1.065 64 M CA 1.338 56.498 55.300 -0.233 0.000 1.114 64 M CB -0.304 31.976 32.600 -0.533 0.000 1.361 64 M HN 0.219 nan 8.290 nan 0.000 0.408 65 K N -0.361 120.065 120.400 0.044 0.000 1.985 65 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 65 K C 2.013 178.700 176.600 0.145 0.000 1.047 65 K CA 2.093 58.435 56.287 0.092 0.000 0.932 65 K CB -0.281 32.262 32.500 0.072 0.000 0.716 65 K HN 0.290 nan 8.250 nan 0.000 0.439 66 H N 0.786 119.892 119.070 0.061 0.000 2.289 66 H HA -0.155 4.401 4.556 -0.000 0.000 0.294 66 H C 1.796 177.190 175.328 0.111 0.000 1.095 66 H CA 2.461 58.551 56.048 0.071 0.000 1.256 66 H CB -0.380 29.413 29.762 0.051 0.000 1.359 66 H HN 0.227 nan 8.280 nan 0.000 0.487 67 L N -0.259 120.959 121.223 -0.009 0.000 2.156 67 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 67 L C 2.176 179.121 176.870 0.126 0.000 1.095 67 L CA 1.014 55.849 54.840 -0.009 0.000 0.770 67 L CB -0.372 41.809 42.059 0.202 0.000 0.914 67 L HN 0.278 nan 8.230 nan 0.000 0.439 68 D N 0.205 120.725 120.400 0.199 0.000 2.084 68 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 68 D C 2.261 178.692 176.300 0.218 0.000 0.990 68 D CA 1.128 55.274 54.000 0.243 0.000 0.826 68 D CB -0.234 40.695 40.800 0.215 0.000 0.971 68 D HN 0.360 nan 8.370 nan 0.000 0.453 69 Q N 0.256 120.133 119.800 0.128 0.000 1.978 69 Q HA -0.198 4.142 4.340 -0.000 0.000 0.211 69 Q C 2.569 178.600 176.000 0.051 0.000 1.013 69 Q CA 1.378 57.229 55.803 0.081 0.000 0.869 69 Q CB -0.404 28.377 28.738 0.073 0.000 0.953 69 Q HN 0.352 nan 8.270 nan 0.000 0.415 70 I N 0.237 120.823 120.570 0.026 0.000 2.145 70 I HA -0.319 3.850 4.170 -0.000 0.000 0.244 70 I C 2.342 178.483 176.117 0.039 0.000 1.075 70 I CA 1.510 62.814 61.300 0.008 0.000 1.332 70 I CB -0.485 37.488 38.000 -0.044 0.000 1.033 70 I HN 0.222 nan 8.210 nan 0.000 0.410 71 F N 1.643 121.578 119.950 -0.026 0.000 2.161 71 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 71 F C 2.410 178.202 175.800 -0.012 0.000 1.089 71 F CA 1.759 59.748 58.000 -0.019 0.000 1.282 71 F CB -0.438 38.551 39.000 -0.018 0.000 1.010 71 F HN 0.066 nan 8.300 nan 0.000 0.485 72 Q N -0.340 119.250 119.800 -0.351 0.000 2.398 72 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 72 Q C 1.150 176.978 176.000 -0.287 0.000 0.932 72 Q CA 0.808 56.313 55.803 -0.496 0.000 0.916 72 Q CB -0.001 28.626 28.738 -0.184 0.000 1.024 72 Q HN 0.412 nan 8.270 nan 0.000 0.504 73 N N -0.200 118.401 118.700 -0.166 0.000 2.373 73 N HA 0.004 4.743 4.740 -0.000 0.000 0.181 73 N C -0.124 175.325 175.510 -0.101 0.000 1.082 73 N CA 0.261 53.248 53.050 -0.104 0.000 0.885 73 N CB 0.428 38.887 38.487 -0.046 0.000 0.977 73 N HN 0.077 nan 8.380 nan 0.000 0.462 74 L N 1.650 122.796 121.223 -0.129 0.000 2.783 74 L HA 0.237 4.577 4.340 -0.000 0.000 0.235 74 L C -0.581 176.226 176.870 -0.104 0.000 1.260 74 L CA -0.231 54.561 54.840 -0.080 0.000 1.184 74 L CB -0.478 41.566 42.059 -0.026 0.000 1.472 74 L HN 0.024 nan 8.230 nan 0.000 0.426 75 K N 0.769 121.101 120.400 -0.112 0.000 3.098 75 K HA 0.582 4.902 4.320 -0.000 0.000 0.170 75 K C -1.853 174.709 176.600 -0.064 0.000 1.106 75 K CA -1.166 55.064 56.287 -0.096 0.000 0.864 75 K CB -0.481 31.931 32.500 -0.147 0.000 1.047 75 K HN 0.030 nan 8.250 nan 0.000 0.609 76 P HA 0.000 nan 4.420 nan 0.000 0.216 76 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 76 P CB 0.000 31.685 31.700 -0.025 0.000 0.726