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 2egd_1_B DATA FIRST_RESID 6 DATA SEQUENCE LTELEESIET VVTTFFTFAR QEGRKDSLSV NEFKELVTQQ LPHLLKDVGS DATA SEQUENCE LDEKMKSLDV NQDSELKFNE YWRLIGELAK EIRKKKDLKI R 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.885 176.870 0.024 0.000 1.165 6 L CA 0.000 54.853 54.840 0.022 0.000 0.813 6 L CB 0.000 42.076 42.059 0.028 0.000 0.961 7 T N -2.541 112.028 114.554 0.026 0.000 2.788 7 T HA 0.381 4.735 4.350 0.006 0.000 0.287 7 T C 1.271 175.991 174.700 0.032 0.000 1.007 7 T CA 0.402 62.518 62.100 0.026 0.000 1.005 7 T CB 1.281 70.164 68.868 0.026 0.000 1.012 7 T HN 0.813 nan 8.240 nan 0.000 0.530 8 E N 0.204 120.423 120.200 0.031 0.000 2.070 8 E HA -0.113 4.241 4.350 0.006 0.000 0.197 8 E C 1.985 178.612 176.600 0.045 0.000 1.004 8 E CA 1.710 58.132 56.400 0.036 0.000 0.805 8 E CB -0.998 28.721 29.700 0.031 0.000 0.744 8 E HN 0.720 nan 8.360 nan 0.000 0.451 9 L N 0.927 122.176 121.223 0.044 0.000 2.046 9 L HA -0.084 4.259 4.340 0.006 0.000 0.208 9 L C 2.325 179.234 176.870 0.064 0.000 1.077 9 L CA 2.624 57.496 54.840 0.054 0.000 0.747 9 L CB -0.359 41.730 42.059 0.049 0.000 0.896 9 L HN 0.488 nan 8.230 nan 0.000 0.432 10 E N -0.684 119.549 120.200 0.054 0.000 2.072 10 E HA -0.215 4.139 4.350 0.006 0.000 0.191 10 E C 2.056 178.695 176.600 0.066 0.000 0.985 10 E CA 1.264 57.697 56.400 0.055 0.000 0.801 10 E CB -0.124 29.600 29.700 0.040 0.000 0.750 10 E HN 0.595 nan 8.360 nan 0.000 0.452 11 E N 0.444 120.681 120.200 0.061 0.000 2.118 11 E HA -0.152 4.202 4.350 0.006 0.000 0.195 11 E C 2.192 178.845 176.600 0.088 0.000 0.992 11 E CA 0.976 57.416 56.400 0.067 0.000 0.804 11 E CB 0.020 29.754 29.700 0.056 0.000 0.741 11 E HN 0.050 nan 8.360 nan 0.000 0.458 12 S N 0.560 116.314 115.700 0.090 0.000 2.371 12 S HA -0.072 4.402 4.470 0.006 0.000 0.224 12 S C 2.008 176.697 174.600 0.148 0.000 1.029 12 S CA 0.608 58.873 58.200 0.109 0.000 0.978 12 S CB -0.059 63.196 63.200 0.092 0.000 0.833 12 S HN 0.193 nan 8.310 nan 0.000 0.466 13 I N 1.611 122.270 120.570 0.149 0.000 2.252 13 I HA -0.165 4.009 4.170 0.006 0.000 0.245 13 I C 2.482 178.720 176.117 0.202 0.000 1.102 13 I CA 1.148 62.565 61.300 0.195 0.000 1.385 13 I CB -0.382 37.709 38.000 0.153 0.000 1.064 13 I HN 0.309 nan 8.210 nan 0.000 0.414 14 E N 0.341 120.630 120.200 0.148 0.000 2.118 14 E HA -0.199 4.155 4.350 0.006 0.000 0.195 14 E C 2.164 178.879 176.600 0.191 0.000 0.992 14 E CA 1.835 58.322 56.400 0.146 0.000 0.804 14 E CB -0.217 29.541 29.700 0.097 0.000 0.741 14 E HN 0.482 nan 8.360 nan 0.000 0.458 15 T N 1.046 115.710 114.554 0.183 0.000 2.746 15 T HA -0.122 4.232 4.350 0.006 0.000 0.267 15 T C 2.140 177.010 174.700 0.282 0.000 1.039 15 T CA 1.066 63.288 62.100 0.203 0.000 1.142 15 T CB -0.185 68.781 68.868 0.163 0.000 0.866 15 T HN -0.019 nan 8.240 nan 0.000 0.444 16 V N 1.184 121.288 119.914 0.317 0.000 2.332 16 V HA -0.152 3.971 4.120 0.006 0.000 0.248 16 V C 2.620 179.077 176.094 0.606 0.000 1.055 16 V CA 1.393 63.955 62.300 0.436 0.000 1.038 16 V CB -0.709 31.368 31.823 0.425 0.000 0.651 16 V HN 0.320 nan 8.190 nan 0.000 0.450 17 V N 0.124 120.368 119.914 0.551 0.000 2.283 17 V HA -0.209 3.915 4.120 0.006 0.000 0.243 17 V C 2.949 179.401 176.094 0.597 0.000 1.039 17 V CA 2.614 65.300 62.300 0.645 0.000 1.016 17 V CB -1.497 30.567 31.823 0.401 0.000 0.650 17 V HN 0.700 nan 8.190 nan 0.000 0.449 18 T N -0.717 114.098 114.554 0.435 0.000 2.759 18 T HA -0.286 4.068 4.350 0.006 0.000 0.269 18 T C 1.893 176.811 174.700 0.362 0.000 1.042 18 T CA 2.627 64.960 62.100 0.388 0.000 1.140 18 T CB -0.753 68.257 68.868 0.237 0.000 0.864 18 T HN 0.457 nan 8.240 nan 0.000 0.455 19 T N 0.775 115.534 114.554 0.341 0.000 2.720 19 T HA -0.041 4.313 4.350 0.006 0.000 0.268 19 T C 1.644 176.501 174.700 0.261 0.000 1.037 19 T CA 1.369 63.668 62.100 0.332 0.000 1.144 19 T CB -0.511 68.572 68.868 0.359 0.000 0.864 19 T HN 0.541 nan 8.240 nan 0.000 0.444 20 F N 1.413 121.283 119.950 -0.134 0.000 2.065 20 F HA -0.179 4.357 4.527 0.015 0.000 0.298 20 F C 1.722 177.348 175.800 -0.290 0.000 1.112 20 F CA 1.430 59.095 58.000 -0.558 0.000 1.212 20 F CB -0.562 37.839 39.000 -0.998 0.000 0.975 20 F HN 0.107 nan 8.300 nan 0.000 0.476 21 F N 0.222 120.249 119.950 0.128 0.000 2.234 21 F HA -0.130 4.400 4.527 0.005 0.000 0.299 21 F C 2.546 178.297 175.800 -0.082 0.000 1.087 21 F CA 1.633 59.637 58.000 0.007 0.000 1.340 21 F CB -1.472 37.607 39.000 0.132 0.000 1.031 21 F HN -0.112 nan 8.300 nan 0.000 0.500 22 T N -0.023 114.596 114.554 0.109 0.000 2.720 22 T HA -0.216 4.138 4.350 0.006 0.000 0.268 22 T C 1.742 176.269 174.700 -0.288 0.000 1.037 22 T CA 1.679 63.724 62.100 -0.091 0.000 1.144 22 T CB -0.531 68.263 68.868 -0.123 0.000 0.864 22 T HN 0.112 nan 8.240 nan 0.000 0.444 23 F N 0.877 120.739 119.950 -0.147 0.000 2.270 23 F HA 0.302 4.824 4.527 -0.008 0.000 0.295 23 F C 2.537 178.196 175.800 -0.236 0.000 1.087 23 F CA 0.412 58.309 58.000 -0.172 0.000 1.365 23 F CB -0.500 38.399 39.000 -0.168 0.000 1.056 23 F HN 0.081 nan 8.300 nan 0.000 0.506 24 A N 0.960 123.615 122.820 -0.275 0.000 2.015 24 A HA -0.167 4.157 4.320 0.006 0.000 0.219 24 A C 2.126 179.636 177.584 -0.123 0.000 1.163 24 A CA 1.363 53.190 52.037 -0.349 0.000 0.646 24 A CB -0.777 17.731 19.000 -0.820 0.000 0.806 24 A HN 0.489 nan 8.150 nan 0.000 0.448 25 R N -0.927 119.536 120.500 -0.062 0.000 2.313 25 R HA 0.048 4.391 4.340 0.006 0.000 0.199 25 R C 1.191 177.477 176.300 -0.023 0.000 0.958 25 R CA 0.604 56.701 56.100 -0.005 0.000 1.047 25 R CB -0.152 30.160 30.300 0.020 0.000 0.955 25 R HN 0.345 nan 8.270 nan 0.000 0.481 26 Q N 1.548 121.324 119.800 -0.040 0.000 2.079 26 Q HA -0.072 4.271 4.340 0.006 0.000 0.200 26 Q C 0.240 176.232 176.000 -0.013 0.000 0.974 26 Q CA 1.650 57.433 55.803 -0.034 0.000 0.840 26 Q CB 0.115 28.834 28.738 -0.032 0.000 0.898 26 Q HN 0.744 nan 8.270 nan 0.000 0.430 27 E N -2.333 117.864 120.200 -0.004 0.000 2.412 27 E HA 0.518 4.871 4.350 0.006 0.000 0.279 27 E C 0.073 176.679 176.600 0.010 0.000 0.984 27 E CA -0.450 55.952 56.400 0.004 0.000 0.788 27 E CB 1.516 31.222 29.700 0.009 0.000 1.277 27 E HN 0.090 nan 8.360 nan 0.000 0.455 28 G N 1.562 110.370 108.800 0.014 0.000 2.564 28 G HA2 -0.329 3.635 3.960 0.006 0.000 0.273 28 G HA3 -0.329 3.635 3.960 0.006 0.000 0.273 28 G C -0.486 174.429 174.900 0.025 0.000 1.242 28 G CA 0.042 45.153 45.100 0.019 0.000 0.951 28 G HN 0.687 nan 8.290 nan 0.000 0.564 29 R N 0.654 121.174 120.500 0.033 0.000 2.502 29 R HA 0.157 4.501 4.340 0.006 0.000 0.292 29 R C 1.398 177.729 176.300 0.053 0.000 0.998 29 R CA 0.568 56.697 56.100 0.048 0.000 1.056 29 R CB 0.440 30.777 30.300 0.061 0.000 0.939 29 R HN 0.538 nan 8.270 nan 0.000 0.411 30 K N 1.652 122.092 120.400 0.067 0.000 2.432 30 K HA -0.089 4.234 4.320 0.006 0.000 0.196 30 K C 0.490 177.180 176.600 0.150 0.000 1.038 30 K CA 0.993 57.327 56.287 0.079 0.000 0.986 30 K CB 0.223 32.768 32.500 0.075 0.000 0.782 30 K HN 0.616 nan 8.250 nan 0.000 0.485 31 D N -0.103 120.414 120.400 0.195 0.000 2.424 31 D HA -0.020 4.624 4.640 0.006 0.000 0.220 31 D C -0.109 176.384 176.300 0.320 0.000 1.150 31 D CA -0.238 53.975 54.000 0.355 0.000 0.831 31 D CB 0.178 41.216 40.800 0.396 0.000 0.981 31 D HN -0.044 nan 8.370 nan 0.000 0.500 32 S N -0.641 115.140 115.700 0.135 0.000 2.556 32 S HA 0.593 5.067 4.470 0.006 0.000 0.271 32 S C -0.739 173.833 174.600 -0.046 0.000 1.135 32 S CA -1.047 57.235 58.200 0.136 0.000 0.858 32 S CB 1.474 64.773 63.200 0.166 0.000 1.114 32 S HN 0.092 nan 8.310 nan 0.000 0.468 33 L N 3.332 124.531 121.223 -0.039 0.000 2.265 33 L HA 0.457 4.800 4.340 0.006 0.000 0.288 33 L C 1.031 177.923 176.870 0.037 0.000 1.058 33 L CA -0.486 54.331 54.840 -0.039 0.000 0.809 33 L CB 1.305 43.376 42.059 0.019 0.000 1.179 33 L HN 0.966 nan 8.230 nan 0.000 0.429 34 S N 2.092 117.815 115.700 0.038 0.000 2.617 34 S HA 0.063 4.536 4.470 0.006 0.000 0.259 34 S C 1.107 175.762 174.600 0.091 0.000 1.301 34 S CA -0.418 57.812 58.200 0.049 0.000 0.984 34 S CB 1.486 64.710 63.200 0.041 0.000 0.954 34 S HN 0.436 nan 8.310 nan 0.000 0.572 35 V N 1.498 121.461 119.914 0.082 0.000 2.490 35 V HA -0.166 3.958 4.120 0.006 0.000 0.250 35 V C 1.968 178.158 176.094 0.159 0.000 1.061 35 V CA 2.320 64.704 62.300 0.141 0.000 1.064 35 V CB -1.303 30.577 31.823 0.094 0.000 0.670 35 V HN 0.839 nan 8.190 nan 0.000 0.461 36 N N 0.550 119.306 118.700 0.095 0.000 2.120 36 N HA -0.162 4.582 4.740 0.006 0.000 0.188 36 N C 1.761 177.316 175.510 0.075 0.000 1.024 36 N CA 2.005 55.097 53.050 0.070 0.000 0.852 36 N CB -0.356 38.160 38.487 0.049 0.000 1.003 36 N HN 0.668 nan 8.380 nan 0.000 0.424 37 E N -0.330 119.925 120.200 0.091 0.000 2.072 37 E HA -0.131 4.222 4.350 0.006 0.000 0.191 37 E C 1.574 178.224 176.600 0.084 0.000 0.985 37 E CA 0.527 56.991 56.400 0.106 0.000 0.801 37 E CB -0.212 29.533 29.700 0.076 0.000 0.750 37 E HN 0.282 nan 8.360 nan 0.000 0.452 38 F N 2.335 122.261 119.950 -0.039 0.000 2.095 38 F HA -0.192 4.338 4.527 0.006 0.000 0.298 38 F C 1.837 177.583 175.800 -0.090 0.000 1.104 38 F CA 1.595 59.558 58.000 -0.061 0.000 1.232 38 F CB -0.025 38.962 39.000 -0.021 0.000 0.987 38 F HN -0.222 nan 8.300 nan 0.000 0.475 39 K N -0.115 120.151 120.400 -0.224 0.000 2.097 39 K HA -0.168 4.156 4.320 0.006 0.000 0.206 39 K C 2.020 178.446 176.600 -0.290 0.000 1.049 39 K CA 1.478 57.574 56.287 -0.319 0.000 0.933 39 K CB -0.213 32.231 32.500 -0.093 0.000 0.717 39 K HN 0.260 nan 8.250 nan 0.000 0.442 40 E N 1.086 121.182 120.200 -0.174 0.000 2.051 40 E HA -0.180 4.174 4.350 0.006 0.000 0.192 40 E C 2.082 178.416 176.600 -0.443 0.000 0.991 40 E CA 0.774 57.103 56.400 -0.119 0.000 0.799 40 E CB -0.317 29.469 29.700 0.143 0.000 0.748 40 E HN 0.260 nan 8.360 nan 0.000 0.449 41 L N 0.681 121.410 121.223 -0.823 0.000 2.012 41 L HA -0.212 4.132 4.340 0.006 0.000 0.210 41 L C 2.412 178.876 176.870 -0.677 0.000 1.073 41 L CA 1.145 55.231 54.840 -1.258 0.000 0.748 41 L CB -0.185 41.330 42.059 -0.905 0.000 0.891 41 L HN -0.039 nan 8.230 nan 0.000 0.431 42 V N -0.584 118.970 119.914 -0.601 0.000 2.261 42 V HA -0.321 3.802 4.120 0.006 0.000 0.246 42 V C 2.505 178.402 176.094 -0.328 0.000 1.047 42 V CA 2.435 64.456 62.300 -0.466 0.000 1.015 42 V CB -0.905 30.555 31.823 -0.605 0.000 0.642 42 V HN 0.544 nan 8.190 nan 0.000 0.446 43 T N -0.739 113.634 114.554 -0.301 0.000 2.788 43 T HA -0.231 4.123 4.350 0.006 0.000 0.268 43 T C 1.896 176.501 174.700 -0.158 0.000 1.044 43 T CA 1.599 63.580 62.100 -0.199 0.000 1.139 43 T CB -0.188 68.593 68.868 -0.145 0.000 0.867 43 T HN 0.547 nan 8.240 nan 0.000 0.454 44 Q N -0.325 119.383 119.800 -0.154 0.000 2.204 44 Q HA 0.124 4.468 4.340 0.006 0.000 0.198 44 Q C 2.127 178.100 176.000 -0.045 0.000 0.946 44 Q CA 0.646 56.422 55.803 -0.045 0.000 0.859 44 Q CB 0.261 29.063 28.738 0.107 0.000 0.946 44 Q HN 0.312 nan 8.270 nan 0.000 0.474 45 Q N -0.751 118.971 119.800 -0.131 0.000 2.245 45 Q HA 0.225 4.569 4.340 0.006 0.000 0.236 45 Q C 0.484 176.448 176.000 -0.059 0.000 0.842 45 Q CA 0.301 56.070 55.803 -0.056 0.000 0.945 45 Q CB 1.493 30.206 28.738 -0.041 0.000 1.122 45 Q HN 0.261 nan 8.270 nan 0.000 0.506 46 L N 1.855 123.001 121.223 -0.129 0.000 3.255 46 L HA 0.222 4.565 4.340 0.006 0.000 0.293 46 L C -1.605 175.177 176.870 -0.147 0.000 1.302 46 L CA -0.760 54.018 54.840 -0.103 0.000 0.977 46 L CB 0.759 42.752 42.059 -0.111 0.000 1.390 46 L HN -0.099 nan 8.230 nan 0.000 0.588 47 P HA -0.085 nan 4.420 nan 0.000 0.225 47 P C 0.785 177.865 177.300 -0.367 0.000 1.156 47 P CA 1.424 64.320 63.100 -0.339 0.000 0.787 47 P CB 0.279 31.714 31.700 -0.442 0.000 0.802 48 H N -0.873 118.172 119.070 -0.041 0.000 2.406 48 H HA 0.201 4.762 4.556 0.009 0.000 0.304 48 H C 2.124 177.430 175.328 -0.037 0.000 1.042 48 H CA 0.427 56.455 56.048 -0.033 0.000 1.360 48 H CB -0.722 29.025 29.762 -0.024 0.000 1.448 48 H HN -0.085 nan 8.280 nan 0.000 0.553 49 L N 0.358 121.625 121.223 0.074 0.000 2.201 49 L HA -0.065 4.279 4.340 0.006 0.000 0.212 49 L C 0.872 177.731 176.870 -0.018 0.000 1.105 49 L CA 0.970 55.820 54.840 0.016 0.000 0.775 49 L CB -0.014 42.042 42.059 -0.005 0.000 0.913 49 L HN 0.290 nan 8.230 nan 0.000 0.440 50 L N -0.439 120.759 121.223 -0.042 0.000 3.017 50 L HA 0.118 4.461 4.340 0.006 0.000 0.255 50 L C 2.308 179.145 176.870 -0.056 0.000 1.247 50 L CA -0.258 54.551 54.840 -0.052 0.000 1.038 50 L CB 0.028 42.045 42.059 -0.070 0.000 1.380 50 L HN 0.069 nan 8.230 nan 0.000 0.548 51 K N -0.528 119.846 120.400 -0.043 0.000 2.113 51 K HA -0.189 4.135 4.320 0.006 0.000 0.208 51 K C 1.194 177.775 176.600 -0.032 0.000 1.047 51 K CA 2.325 58.586 56.287 -0.042 0.000 0.928 51 K CB -0.854 31.639 32.500 -0.012 0.000 0.716 51 K HN 0.362 nan 8.250 nan 0.000 0.446 52 D N -0.830 119.556 120.400 -0.023 0.000 2.424 52 D HA 0.191 4.834 4.640 0.006 0.000 0.220 52 D C 1.252 177.543 176.300 -0.015 0.000 1.150 52 D CA 0.367 54.357 54.000 -0.017 0.000 0.831 52 D CB 0.683 41.476 40.800 -0.012 0.000 0.981 52 D HN 0.251 nan 8.370 nan 0.000 0.500 53 V N 0.346 120.249 119.914 -0.018 0.000 2.970 53 V HA 0.188 4.312 4.120 0.006 0.000 0.260 53 V C 1.530 177.624 176.094 0.000 0.000 1.100 53 V CA 1.778 64.074 62.300 -0.007 0.000 1.122 53 V CB -0.620 31.202 31.823 -0.003 0.000 0.721 53 V HN 0.587 nan 8.190 nan 0.000 0.483 54 G N 0.084 108.881 108.800 -0.006 0.000 2.512 54 G HA2 -0.290 3.673 3.960 0.006 0.000 0.254 54 G HA3 -0.290 3.673 3.960 0.006 0.000 0.254 54 G C 0.237 175.141 174.900 0.006 0.000 1.199 54 G CA 0.179 45.278 45.100 -0.001 0.000 0.941 54 G HN 1.309 nan 8.290 nan 0.000 0.569 55 S N 0.277 115.985 115.700 0.013 0.000 2.498 55 S HA 0.388 4.861 4.470 0.006 0.000 0.281 55 S C 1.918 176.549 174.600 0.051 0.000 1.265 55 S CA 0.360 58.574 58.200 0.023 0.000 1.071 55 S CB 0.262 63.474 63.200 0.020 0.000 0.894 55 S HN 0.800 nan 8.310 nan 0.000 0.491 56 L N 3.996 125.256 121.223 0.062 0.000 2.201 56 L HA -0.045 4.298 4.340 0.006 0.000 0.212 56 L C 2.137 179.128 176.870 0.201 0.000 1.105 56 L CA 1.037 55.964 54.840 0.146 0.000 0.775 56 L CB -0.343 41.757 42.059 0.068 0.000 0.913 56 L HN 0.679 nan 8.230 nan 0.000 0.440 57 D N -0.186 120.278 120.400 0.108 0.000 2.117 57 D HA -0.155 4.488 4.640 0.006 0.000 0.198 57 D C 1.981 178.308 176.300 0.046 0.000 0.982 57 D CA 0.966 55.014 54.000 0.080 0.000 0.828 57 D CB 0.108 40.938 40.800 0.049 0.000 0.967 57 D HN 0.334 nan 8.370 nan 0.000 0.464 58 E N 1.062 121.285 120.200 0.038 0.000 2.106 58 E HA -0.157 4.197 4.350 0.006 0.000 0.192 58 E C 1.997 178.601 176.600 0.008 0.000 0.984 58 E CA 0.690 57.099 56.400 0.015 0.000 0.806 58 E CB -0.057 29.651 29.700 0.013 0.000 0.750 58 E HN 0.050 nan 8.360 nan 0.000 0.458 59 K N 1.146 121.573 120.400 0.045 0.000 2.057 59 K HA -0.139 4.184 4.320 0.006 0.000 0.207 59 K C 2.063 178.606 176.600 -0.094 0.000 1.049 59 K CA 1.231 57.543 56.287 0.041 0.000 0.931 59 K CB -0.453 32.158 32.500 0.185 0.000 0.714 59 K HN 0.037 nan 8.250 nan 0.000 0.440 60 M N 0.862 120.378 119.600 -0.141 0.000 2.065 60 M HA -0.155 4.329 4.480 0.006 0.000 0.259 60 M C 1.978 178.139 176.300 -0.232 0.000 1.069 60 M CA 1.949 57.002 55.300 -0.412 0.000 1.110 60 M CB -0.383 32.081 32.600 -0.228 0.000 1.328 60 M HN 0.137 nan 8.290 nan 0.000 0.405 61 K N -0.996 119.336 120.400 -0.113 0.000 2.032 61 K HA -0.190 4.134 4.320 0.006 0.000 0.209 61 K C 2.207 178.760 176.600 -0.079 0.000 1.048 61 K CA 1.876 58.117 56.287 -0.076 0.000 0.927 61 K CB -0.486 31.989 32.500 -0.040 0.000 0.712 61 K HN 0.468 nan 8.250 nan 0.000 0.441 62 S N 0.253 115.907 115.700 -0.076 0.000 2.399 62 S HA -0.055 4.419 4.470 0.006 0.000 0.231 62 S C 1.792 176.342 174.600 -0.084 0.000 1.022 62 S CA 0.905 59.067 58.200 -0.065 0.000 0.983 62 S CB -0.124 63.047 63.200 -0.048 0.000 0.803 62 S HN 0.358 nan 8.310 nan 0.000 0.480 63 L N 0.769 121.913 121.223 -0.131 0.000 2.341 63 L HA 0.135 4.478 4.340 0.006 0.000 0.214 63 L C 0.654 177.453 176.870 -0.118 0.000 1.115 63 L CA 0.468 55.223 54.840 -0.142 0.000 0.820 63 L CB -0.185 41.735 42.059 -0.231 0.000 0.944 63 L HN 0.236 nan 8.230 nan 0.000 0.452 64 D N 0.241 120.571 120.400 -0.117 0.000 2.563 64 D HA 0.051 4.695 4.640 0.006 0.000 0.222 64 D C 1.340 177.611 176.300 -0.048 0.000 1.145 64 D CA -0.077 53.875 54.000 -0.080 0.000 1.001 64 D CB 0.711 41.460 40.800 -0.085 0.000 1.049 64 D HN 0.045 nan 8.370 nan 0.000 0.515 65 V N 1.379 121.271 119.914 -0.036 0.000 2.759 65 V HA -0.102 4.021 4.120 0.006 0.000 0.256 65 V C 1.358 177.445 176.094 -0.013 0.000 1.080 65 V CA 1.503 63.789 62.300 -0.024 0.000 1.101 65 V CB -0.702 31.109 31.823 -0.019 0.000 0.698 65 V HN 0.488 nan 8.190 nan 0.000 0.477 66 N N -0.066 118.630 118.700 -0.007 0.000 2.235 66 N HA 0.046 4.789 4.740 0.006 0.000 0.209 66 N C 0.718 176.227 175.510 -0.002 0.000 1.122 66 N CA 0.136 53.186 53.050 -0.000 0.000 0.845 66 N CB -0.340 38.152 38.487 0.009 0.000 1.004 66 N HN 0.711 nan 8.380 nan 0.000 0.499 67 Q N 0.232 120.026 119.800 -0.010 0.000 2.434 67 Q HA -0.185 4.159 4.340 0.006 0.000 0.299 67 Q C -0.717 175.281 176.000 -0.003 0.000 1.286 67 Q CA 1.097 56.894 55.803 -0.010 0.000 0.872 67 Q CB -1.258 27.475 28.738 -0.008 0.000 1.193 67 Q HN 0.708 nan 8.270 nan 0.000 0.466 68 D N -2.121 118.279 120.400 0.000 0.000 2.363 68 D HA 0.101 4.745 4.640 0.006 0.000 0.214 68 D C 0.146 176.451 176.300 0.008 0.000 1.093 68 D CA 0.449 54.454 54.000 0.008 0.000 0.837 68 D CB 0.307 41.117 40.800 0.017 0.000 0.948 68 D HN 0.152 nan 8.370 nan 0.000 0.507 69 S N -0.968 114.731 115.700 -0.002 0.000 3.361 69 S HA -0.157 4.317 4.470 0.006 0.000 0.288 69 S C -0.143 174.457 174.600 0.000 0.000 1.269 69 S CA 0.745 58.943 58.200 -0.004 0.000 0.976 69 S CB -1.450 61.753 63.200 0.004 0.000 1.162 69 S HN 0.548 nan 8.310 nan 0.000 0.643 70 E N -0.098 120.105 120.200 0.005 0.000 2.317 70 E HA 0.565 4.919 4.350 0.006 0.000 0.270 70 E C -0.553 176.061 176.600 0.024 0.000 0.885 70 E CA -0.726 55.688 56.400 0.024 0.000 0.760 70 E CB 1.442 31.171 29.700 0.048 0.000 1.227 70 E HN 0.256 nan 8.360 nan 0.000 0.434 71 L N 2.292 123.547 121.223 0.053 0.000 2.277 71 L HA 0.406 4.749 4.340 0.006 0.000 0.284 71 L C 0.560 177.576 176.870 0.244 0.000 1.028 71 L CA -0.510 54.389 54.840 0.097 0.000 0.835 71 L CB 0.718 42.827 42.059 0.082 0.000 1.215 71 L HN 0.184 nan 8.230 nan 0.000 0.425 72 K N 1.102 121.612 120.400 0.183 0.000 2.118 72 K HA 0.129 4.452 4.320 0.006 0.000 0.240 72 K C 0.834 177.454 176.600 0.032 0.000 1.035 72 K CA -0.389 56.030 56.287 0.220 0.000 0.899 72 K CB 0.886 33.476 32.500 0.150 0.000 1.085 72 K HN 0.326 nan 8.250 nan 0.000 0.498 73 F N 2.640 122.378 119.950 -0.353 0.000 2.126 73 F HA -0.295 4.235 4.527 0.004 0.000 0.299 73 F C 2.171 177.864 175.800 -0.179 0.000 1.096 73 F CA 2.071 59.624 58.000 -0.745 0.000 1.255 73 F CB -0.195 38.405 39.000 -0.667 0.000 0.997 73 F HN 0.674 nan 8.300 nan 0.000 0.479 74 N N 0.690 119.426 118.700 0.060 0.000 2.094 74 N HA -0.278 4.466 4.740 0.006 0.000 0.191 74 N C 1.508 177.024 175.510 0.010 0.000 1.023 74 N CA 2.269 55.364 53.050 0.076 0.000 0.857 74 N CB -1.011 37.535 38.487 0.098 0.000 1.013 74 N HN 0.515 nan 8.380 nan 0.000 0.426 75 E N -0.465 119.728 120.200 -0.012 0.000 2.072 75 E HA -0.166 4.187 4.350 0.006 0.000 0.190 75 E C 1.865 178.444 176.600 -0.035 0.000 0.982 75 E CA 0.875 57.265 56.400 -0.018 0.000 0.803 75 E CB -0.333 29.366 29.700 -0.002 0.000 0.755 75 E HN 0.488 nan 8.360 nan 0.000 0.453 76 Y N 0.504 120.686 120.300 -0.197 0.000 2.224 76 Y HA -0.248 4.306 4.550 0.007 0.000 0.289 76 Y C 1.970 177.706 175.900 -0.274 0.000 1.146 76 Y CA 1.504 59.482 58.100 -0.202 0.000 1.182 76 Y CB -0.272 38.054 38.460 -0.223 0.000 0.983 76 Y HN 0.207 nan 8.280 nan 0.000 0.524 77 W N 1.664 122.589 121.300 -0.625 0.000 2.363 77 W HA -0.267 4.396 4.660 0.004 0.000 0.296 77 W C 2.407 178.715 176.519 -0.352 0.000 1.212 77 W CA 2.556 59.545 57.345 -0.593 0.000 1.260 77 W CB -0.227 28.950 29.460 -0.472 0.000 1.131 77 W HN 0.201 nan 8.180 nan 0.000 0.530 78 R N 0.923 121.284 120.500 -0.232 0.000 2.096 78 R HA -0.190 4.154 4.340 0.006 0.000 0.235 78 R C 1.918 178.034 176.300 -0.306 0.000 1.127 78 R CA 1.693 57.655 56.100 -0.230 0.000 0.968 78 R CB -1.470 28.770 30.300 -0.100 0.000 0.861 78 R HN 0.374 nan 8.270 nan 0.000 0.440 79 L N 0.556 121.593 121.223 -0.310 0.000 2.017 79 L HA -0.068 4.275 4.340 0.006 0.000 0.208 79 L C 2.305 178.930 176.870 -0.409 0.000 1.073 79 L CA 1.719 56.388 54.840 -0.285 0.000 0.745 79 L CB -0.237 41.710 42.059 -0.187 0.000 0.894 79 L HN 0.349 nan 8.230 nan 0.000 0.432 80 I N 0.126 120.299 120.570 -0.661 0.000 2.264 80 I HA -0.207 3.966 4.170 0.006 0.000 0.248 80 I C 2.587 178.317 176.117 -0.646 0.000 1.111 80 I CA 1.430 62.303 61.300 -0.712 0.000 1.382 80 I CB -2.302 35.102 38.000 -0.993 0.000 1.060 80 I HN 0.439 nan 8.210 nan 0.000 0.418 81 G N 0.520 108.879 108.800 -0.736 0.000 2.418 81 G HA2 -0.284 3.679 3.960 0.006 0.000 0.217 81 G HA3 -0.284 3.679 3.960 0.006 0.000 0.217 81 G C 1.607 176.330 174.900 -0.296 0.000 1.158 81 G CA 0.805 45.602 45.100 -0.504 0.000 0.771 81 G HN 0.503 nan 8.290 nan 0.000 0.545 82 E N 0.100 120.146 120.200 -0.258 0.000 2.058 82 E HA -0.118 4.235 4.350 0.006 0.000 0.194 82 E C 2.507 179.016 176.600 -0.151 0.000 0.997 82 E CA 0.820 57.119 56.400 -0.168 0.000 0.801 82 E CB -0.210 29.404 29.700 -0.143 0.000 0.746 82 E HN 0.476 nan 8.360 nan 0.000 0.450 83 L N 0.239 121.353 121.223 -0.182 0.000 2.056 83 L HA -0.107 4.236 4.340 0.006 0.000 0.207 83 L C 2.762 179.551 176.870 -0.135 0.000 1.078 83 L CA 0.924 55.678 54.840 -0.144 0.000 0.749 83 L CB -0.553 41.411 42.059 -0.158 0.000 0.901 83 L HN 0.200 nan 8.230 nan 0.000 0.433 84 A N 0.323 123.036 122.820 -0.179 0.000 1.940 84 A HA -0.227 4.096 4.320 0.006 0.000 0.219 84 A C 2.318 179.842 177.584 -0.101 0.000 1.176 84 A CA 1.700 53.653 52.037 -0.142 0.000 0.631 84 A CB -0.368 18.524 19.000 -0.180 0.000 0.814 84 A HN 0.322 nan 8.150 nan 0.000 0.446 85 K N -0.580 119.757 120.400 -0.105 0.000 2.147 85 K HA -0.114 4.210 4.320 0.006 0.000 0.205 85 K C 1.815 178.380 176.600 -0.058 0.000 1.049 85 K CA 1.247 57.490 56.287 -0.074 0.000 0.936 85 K CB -0.052 32.403 32.500 -0.074 0.000 0.722 85 K HN 0.418 nan 8.250 nan 0.000 0.446 86 E N 0.783 120.945 120.200 -0.062 0.000 2.107 86 E HA -0.085 4.269 4.350 0.006 0.000 0.191 86 E C 2.021 178.598 176.600 -0.040 0.000 0.982 86 E CA 0.797 57.169 56.400 -0.047 0.000 0.809 86 E CB -0.074 29.598 29.700 -0.046 0.000 0.756 86 E HN 0.347 nan 8.360 nan 0.000 0.459 87 I N 1.019 121.562 120.570 -0.045 0.000 2.286 87 I HA -0.239 3.935 4.170 0.006 0.000 0.248 87 I C 2.772 178.872 176.117 -0.030 0.000 1.115 87 I CA 0.913 62.192 61.300 -0.035 0.000 1.392 87 I CB -0.300 37.677 38.000 -0.038 0.000 1.065 87 I HN 0.019 nan 8.210 nan 0.000 0.418 88 R N 1.912 122.392 120.500 -0.033 0.000 2.105 88 R HA -0.206 4.138 4.340 0.006 0.000 0.239 88 R C 2.151 178.439 176.300 -0.021 0.000 1.135 88 R CA 1.616 57.701 56.100 -0.025 0.000 0.967 88 R CB -0.098 30.186 30.300 -0.027 0.000 0.861 88 R HN 0.348 nan 8.270 nan 0.000 0.442 89 K N -0.123 120.263 120.400 -0.023 0.000 2.103 89 K HA -0.119 4.204 4.320 0.006 0.000 0.207 89 K C 2.187 178.777 176.600 -0.016 0.000 1.048 89 K CA 1.831 58.106 56.287 -0.019 0.000 0.930 89 K CB 0.053 32.541 32.500 -0.020 0.000 0.716 89 K HN 0.014 nan 8.250 nan 0.000 0.444 90 K N 0.618 121.008 120.400 -0.017 0.000 2.296 90 K HA 0.053 4.376 4.320 0.006 0.000 0.200 90 K C 1.578 178.170 176.600 -0.012 0.000 1.048 90 K CA 0.784 57.062 56.287 -0.015 0.000 0.966 90 K CB 0.044 32.534 32.500 -0.016 0.000 0.754 90 K HN 0.133 nan 8.250 nan 0.000 0.466 91 K N 0.612 121.005 120.400 -0.012 0.000 2.404 91 K HA 0.094 4.418 4.320 0.006 0.000 0.194 91 K C 0.155 176.750 176.600 -0.007 0.000 1.023 91 K CA 0.496 56.777 56.287 -0.009 0.000 1.094 91 K CB 0.303 32.798 32.500 -0.008 0.000 0.841 91 K HN 0.173 nan 8.250 nan 0.000 0.523 92 D N 0.571 120.966 120.400 -0.008 0.000 2.849 92 D HA 0.162 4.805 4.640 0.006 0.000 0.314 92 D C -0.783 175.512 176.300 -0.007 0.000 1.210 92 D CA -0.199 53.797 54.000 -0.007 0.000 0.756 92 D CB -0.017 40.779 40.800 -0.006 0.000 1.222 92 D HN -0.084 nan 8.370 nan 0.000 0.521 93 L N 1.044 122.263 121.223 -0.007 0.000 2.453 93 L HA 0.306 4.650 4.340 0.006 0.000 0.272 93 L C 1.185 178.051 176.870 -0.006 0.000 1.182 93 L CA -0.100 54.735 54.840 -0.007 0.000 0.858 93 L CB 0.338 42.392 42.059 -0.007 0.000 1.120 93 L HN 0.180 nan 8.230 nan 0.000 0.474 94 K N 3.298 123.694 120.400 -0.006 0.000 2.249 94 K HA 0.292 4.616 4.320 0.006 0.000 0.280 94 K C 0.556 177.153 176.600 -0.005 0.000 1.033 94 K CA -0.480 55.803 56.287 -0.005 0.000 0.946 94 K CB 0.694 33.190 32.500 -0.006 0.000 1.005 94 K HN 0.482 nan 8.250 nan 0.000 0.469 95 I N 1.623 122.191 120.570 -0.004 0.000 2.339 95 I HA -0.054 4.120 4.170 0.006 0.000 0.245 95 I C 1.428 177.543 176.117 -0.004 0.000 1.096 95 I CA 1.232 62.529 61.300 -0.004 0.000 1.408 95 I CB -1.519 36.479 38.000 -0.003 0.000 1.092 95 I HN 1.116 nan 8.210 nan 0.000 0.423 96 R N 0.000 120.498 120.500 -0.004 0.000 2.786 96 R HA 0.000 4.344 4.340 0.006 0.000 0.208 96 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 96 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535