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 1ltb_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.162 nan 4.420 nan 0.000 0.264 2 P C 0.011 177.319 177.300 0.013 0.000 1.183 2 P CA 0.485 63.596 63.100 0.019 0.000 0.763 2 P CB 0.449 32.168 31.700 0.031 0.000 0.807 3 Q N 0.247 120.051 119.800 0.007 0.000 2.282 3 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 3 Q C 0.316 176.316 176.000 -0.000 0.000 0.878 3 Q CA 0.456 56.261 55.803 0.004 0.000 0.944 3 Q CB 0.227 28.966 28.738 0.001 0.000 1.100 3 Q HN 0.620 nan 8.270 nan 0.000 0.509 4 T N -3.299 111.255 114.554 -0.001 0.000 2.868 4 T HA 0.451 4.801 4.350 -0.000 0.000 0.306 4 T C 0.722 175.416 174.700 -0.010 0.000 1.224 4 T CA -0.809 61.287 62.100 -0.007 0.000 1.012 4 T CB 1.180 70.042 68.868 -0.010 0.000 1.221 4 T HN -0.000 nan 8.240 nan 0.000 0.499 5 I N 1.207 121.764 120.570 -0.022 0.000 2.286 5 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 5 I C 2.517 178.616 176.117 -0.030 0.000 1.115 5 I CA 2.277 63.556 61.300 -0.035 0.000 1.392 5 I CB -0.198 37.769 38.000 -0.055 0.000 1.065 5 I HN 0.992 nan 8.210 nan 0.000 0.418 6 T N -2.075 112.464 114.554 -0.025 0.000 2.777 6 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 6 T C 1.676 176.373 174.700 -0.004 0.000 1.040 6 T CA 1.352 63.439 62.100 -0.021 0.000 1.141 6 T CB -0.566 68.288 68.868 -0.022 0.000 0.868 6 T HN 0.468 nan 8.240 nan 0.000 0.444 7 E N 0.997 121.198 120.200 0.001 0.000 2.033 7 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 7 E C 2.214 178.834 176.600 0.033 0.000 1.011 7 E CA 1.476 57.884 56.400 0.012 0.000 0.815 7 E CB -0.414 29.292 29.700 0.011 0.000 0.755 7 E HN 0.428 nan 8.360 nan 0.000 0.451 8 L N 0.613 121.860 121.223 0.040 0.000 2.042 8 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 8 L C 2.617 179.567 176.870 0.134 0.000 1.076 8 L CA 1.238 56.131 54.840 0.088 0.000 0.749 8 L CB -0.204 41.887 42.059 0.054 0.000 0.893 8 L HN 0.332 nan 8.230 nan 0.000 0.432 9 c N -0.593 118.037 118.600 0.050 0.000 2.435 9 c HA -0.080 4.490 4.570 -0.000 0.000 0.279 9 c C 2.786 176.935 174.090 0.098 0.000 1.321 9 c CA 1.171 57.518 56.329 0.029 0.000 1.752 9 c CB -0.789 41.693 42.510 -0.046 0.000 1.959 9 c HN 0.599 nan 8.230 nan 0.000 0.500 10 S N 0.676 116.418 115.700 0.070 0.000 2.653 10 S HA -0.026 4.444 4.470 -0.000 0.000 0.233 10 S C 1.128 175.768 174.600 0.067 0.000 0.970 10 S CA 0.657 58.892 58.200 0.058 0.000 0.947 10 S CB -0.434 62.782 63.200 0.027 0.000 0.771 10 S HN 0.692 nan 8.310 nan 0.000 0.538 11 E N -0.029 120.239 120.200 0.112 0.000 2.548 11 E HA 0.196 4.546 4.350 -0.000 0.000 0.206 11 E C -0.928 175.512 176.600 -0.267 0.000 1.005 11 E CA 0.061 56.421 56.400 -0.067 0.000 0.951 11 E CB 0.471 30.093 29.700 -0.129 0.000 1.035 11 E HN 0.481 nan 8.360 nan 0.000 0.470 12 Y N -0.201 120.146 120.300 0.077 0.000 2.576 12 Y HA 0.375 4.925 4.550 -0.000 0.000 0.346 12 Y C 0.580 176.565 175.900 0.142 0.000 1.018 12 Y CA -1.005 57.181 58.100 0.145 0.000 1.050 12 Y CB 1.202 39.807 38.460 0.242 0.000 1.280 12 Y HN -0.303 nan 8.280 nan 0.000 0.474 13 R N 1.330 122.017 120.500 0.311 0.000 2.340 13 R HA 0.188 4.527 4.340 -0.000 0.000 0.300 13 R C -0.560 175.925 176.300 0.308 0.000 1.069 13 R CA -0.006 56.227 56.100 0.222 0.000 0.984 13 R CB 0.156 30.547 30.300 0.151 0.000 1.003 13 R HN 0.948 nan 8.270 nan 0.000 0.459 14 N N -0.321 118.520 118.700 0.236 0.000 2.861 14 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 14 N C -0.874 174.798 175.510 0.270 0.000 1.117 14 N CA 1.164 54.368 53.050 0.257 0.000 0.703 14 N CB -0.904 37.757 38.487 0.290 0.000 1.052 14 N HN 0.746 nan 8.380 nan 0.000 0.555 15 T N -3.038 111.609 114.554 0.155 0.000 2.938 15 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 15 T C -0.468 174.250 174.700 0.029 0.000 1.028 15 T CA -0.737 61.374 62.100 0.017 0.000 1.005 15 T CB 2.958 71.773 68.868 -0.088 0.000 1.157 15 T HN 0.159 nan 8.240 nan 0.000 0.550 16 Q N 0.507 120.312 119.800 0.009 0.000 2.295 16 Q HA 0.374 4.714 4.340 -0.000 0.000 0.268 16 Q C -1.567 174.430 176.000 -0.004 0.000 1.010 16 Q CA -0.807 55.001 55.803 0.009 0.000 0.856 16 Q CB 2.033 30.813 28.738 0.069 0.000 1.349 16 Q HN 0.633 nan 8.270 nan 0.000 0.412 17 I N 3.250 123.775 120.570 -0.074 0.000 2.575 17 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 17 I C -0.631 175.393 176.117 -0.154 0.000 1.085 17 I CA 0.287 61.547 61.300 -0.067 0.000 1.403 17 I CB 0.249 38.203 38.000 -0.077 0.000 1.409 17 I HN 0.609 nan 8.210 nan 0.000 0.557 18 Y N 3.105 123.336 120.300 -0.115 0.000 2.361 18 Y HA 0.270 4.820 4.550 -0.000 0.000 0.337 18 Y C 0.371 176.201 175.900 -0.116 0.000 0.965 18 Y CA -0.651 57.395 58.100 -0.090 0.000 1.091 18 Y CB 1.896 40.290 38.460 -0.110 0.000 1.182 18 Y HN 0.394 nan 8.280 nan 0.000 0.450 19 T N 5.469 120.022 114.554 -0.001 0.000 2.738 19 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 19 T C 1.154 175.826 174.700 -0.047 0.000 0.962 19 T CA -0.295 61.785 62.100 -0.034 0.000 0.972 19 T CB 0.478 69.319 68.868 -0.044 0.000 0.928 19 T HN 0.469 nan 8.240 nan 0.000 0.474 20 I N 2.430 122.920 120.570 -0.134 0.000 2.429 20 I HA 0.028 4.198 4.170 -0.000 0.000 0.247 20 I C 1.663 177.667 176.117 -0.188 0.000 1.099 20 I CA 0.654 61.792 61.300 -0.271 0.000 1.422 20 I CB -0.949 36.679 38.000 -0.620 0.000 1.112 20 I HN 0.819 nan 8.210 nan 0.000 0.430 21 N N 2.556 121.175 118.700 -0.136 0.000 2.689 21 N HA -0.230 4.510 4.740 -0.000 0.000 0.263 21 N C -0.679 174.806 175.510 -0.041 0.000 0.987 21 N CA 0.536 53.544 53.050 -0.070 0.000 0.782 21 N CB -0.449 38.013 38.487 -0.042 0.000 0.903 21 N HN 0.411 nan 8.380 nan 0.000 0.547 22 D N -0.129 120.247 120.400 -0.041 0.000 2.623 22 D HA 0.231 4.871 4.640 -0.000 0.000 0.241 22 D C -0.976 175.454 176.300 0.216 0.000 1.241 22 D CA -0.607 53.440 54.000 0.078 0.000 0.788 22 D CB 1.149 42.021 40.800 0.119 0.000 1.413 22 D HN 0.310 nan 8.370 nan 0.000 0.429 23 K N 1.121 121.660 120.400 0.233 0.000 2.168 23 K HA 0.457 4.776 4.320 -0.000 0.000 0.258 23 K C 0.110 176.920 176.600 0.350 0.000 1.010 23 K CA -0.568 55.868 56.287 0.249 0.000 0.929 23 K CB 0.823 33.389 32.500 0.110 0.000 0.998 23 K HN 0.355 nan 8.250 nan 0.000 0.479 24 I N 2.450 123.150 120.570 0.217 0.000 2.692 24 I HA -0.132 4.038 4.170 -0.000 0.000 0.284 24 I C 1.292 177.428 176.117 0.032 0.000 1.159 24 I CA -0.121 61.119 61.300 -0.100 0.000 1.423 24 I CB 0.605 38.622 38.000 0.028 0.000 1.380 24 I HN 0.685 nan 8.210 nan 0.000 0.580 25 L N 5.765 126.932 121.223 -0.093 0.000 2.130 25 L HA 0.124 4.464 4.340 -0.000 0.000 0.200 25 L C 0.936 177.862 176.870 0.093 0.000 1.075 25 L CA 1.179 56.046 54.840 0.045 0.000 0.768 25 L CB 0.019 42.085 42.059 0.011 0.000 0.933 25 L HN 0.757 nan 8.230 nan 0.000 0.451 26 S N -2.179 113.484 115.700 -0.062 0.000 2.599 26 S HA 0.500 4.970 4.470 -0.000 0.000 0.287 26 S C -1.196 173.252 174.600 -0.254 0.000 1.105 26 S CA -0.581 57.544 58.200 -0.124 0.000 0.899 26 S CB 1.485 64.622 63.200 -0.104 0.000 1.100 26 S HN 0.212 nan 8.310 nan 0.000 0.482 27 Y N 0.657 120.605 120.300 -0.586 0.000 2.425 27 Y HA 0.659 5.209 4.550 -0.000 0.000 0.344 27 Y C -1.026 174.682 175.900 -0.320 0.000 0.969 27 Y CA -0.203 57.588 58.100 -0.516 0.000 1.052 27 Y CB 2.151 40.098 38.460 -0.854 0.000 1.215 27 Y HN 0.880 nan 8.280 nan 0.000 0.451 28 T N 6.025 120.144 114.554 -0.725 0.000 2.861 28 T HA 0.345 4.695 4.350 -0.000 0.000 0.287 28 T C -1.568 172.732 174.700 -0.668 0.000 1.003 28 T CA -0.862 60.929 62.100 -0.514 0.000 0.977 28 T CB 1.601 70.293 68.868 -0.293 0.000 0.996 28 T HN 0.677 nan 8.240 nan 0.000 0.448 29 E N 1.511 121.468 120.200 -0.405 0.000 2.246 29 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 29 E C -1.391 175.132 176.600 -0.129 0.000 0.880 29 E CA -0.569 55.666 56.400 -0.274 0.000 0.762 29 E CB 1.555 31.168 29.700 -0.145 0.000 1.180 29 E HN 0.508 nan 8.360 nan 0.000 0.416 30 S N 4.661 120.300 115.700 -0.102 0.000 2.473 30 S HA 0.353 4.823 4.470 -0.000 0.000 0.307 30 S C 0.086 174.663 174.600 -0.038 0.000 1.094 30 S CA -0.651 57.511 58.200 -0.063 0.000 1.070 30 S CB 1.276 64.438 63.200 -0.064 0.000 1.019 30 S HN 0.789 nan 8.310 nan 0.000 0.480 31 M N 4.471 124.056 119.600 -0.025 0.000 2.313 31 M HA 0.435 4.914 4.480 -0.000 0.000 0.273 31 M C 0.386 176.679 176.300 -0.012 0.000 1.049 31 M CA -0.208 55.084 55.300 -0.013 0.000 1.004 31 M CB -0.056 32.541 32.600 -0.006 0.000 1.461 31 M HN 0.734 nan 8.290 nan 0.000 0.514 32 A N 1.096 123.905 122.820 -0.018 0.000 2.462 32 A HA 0.501 4.821 4.320 -0.000 0.000 0.243 32 A C 0.738 178.315 177.584 -0.011 0.000 1.076 32 A CA 0.164 52.192 52.037 -0.015 0.000 0.773 32 A CB -0.252 18.736 19.000 -0.019 0.000 1.010 32 A HN 0.575 nan 8.150 nan 0.000 0.493 33 G N 0.833 109.628 108.800 -0.008 0.000 2.225 33 G HA2 0.343 4.303 3.960 -0.000 0.000 0.245 33 G HA3 0.343 4.303 3.960 -0.000 0.000 0.245 33 G C 0.727 175.623 174.900 -0.006 0.000 1.249 33 G CA 0.426 45.523 45.100 -0.006 0.000 0.919 33 G HN 0.926 nan 8.290 nan 0.000 0.486 34 K N 0.079 120.477 120.400 -0.004 0.000 3.612 34 K HA -0.178 4.142 4.320 -0.000 0.000 0.274 34 K C 1.125 177.723 176.600 -0.003 0.000 1.123 34 K CA 1.685 57.971 56.287 -0.002 0.000 1.059 34 K CB -0.615 31.882 32.500 -0.005 0.000 1.330 34 K HN 0.547 nan 8.250 nan 0.000 0.477 35 R N 1.848 122.343 120.500 -0.008 0.000 3.220 35 R HA 0.181 4.521 4.340 -0.000 0.000 0.324 35 R C -1.049 175.240 176.300 -0.018 0.000 1.283 35 R CA -0.081 56.011 56.100 -0.013 0.000 1.387 35 R CB 0.321 30.610 30.300 -0.019 0.000 1.413 35 R HN 0.070 nan 8.270 nan 0.000 0.610 36 E N 2.136 122.330 120.200 -0.010 0.000 1.856 36 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 36 E C 0.152 176.741 176.600 -0.018 0.000 1.137 36 E CA 0.011 56.403 56.400 -0.014 0.000 1.007 36 E CB 0.268 29.966 29.700 -0.004 0.000 1.117 36 E HN 0.384 nan 8.360 nan 0.000 0.438 37 M N -1.248 118.330 119.600 -0.036 0.000 2.719 37 M HA 0.731 5.211 4.480 -0.000 0.000 0.291 37 M C -1.038 175.207 176.300 -0.091 0.000 1.264 37 M CA -1.269 54.004 55.300 -0.045 0.000 0.811 37 M CB 1.674 34.253 32.600 -0.036 0.000 1.756 37 M HN -0.072 nan 8.290 nan 0.000 0.464 38 V N 1.824 121.675 119.914 -0.105 0.000 2.588 38 V HA 0.581 4.701 4.120 -0.000 0.000 0.304 38 V C -0.889 175.103 176.094 -0.170 0.000 1.042 38 V CA -0.511 61.664 62.300 -0.208 0.000 0.877 38 V CB 2.171 33.897 31.823 -0.162 0.000 0.996 38 V HN 0.726 nan 8.190 nan 0.000 0.425 39 I N 6.365 126.791 120.570 -0.240 0.000 2.418 39 I HA 0.561 4.731 4.170 -0.000 0.000 0.287 39 I C -0.351 175.642 176.117 -0.206 0.000 1.008 39 I CA -0.503 60.697 61.300 -0.166 0.000 1.104 39 I CB 1.658 39.569 38.000 -0.149 0.000 1.264 39 I HN 0.578 nan 8.210 nan 0.000 0.438 40 I N 2.907 123.400 120.570 -0.128 0.000 2.750 40 I HA 0.852 5.022 4.170 -0.000 0.000 0.308 40 I C -0.003 175.991 176.117 -0.205 0.000 1.016 40 I CA -0.340 60.859 61.300 -0.168 0.000 1.098 40 I CB 2.257 40.191 38.000 -0.110 0.000 1.279 40 I HN 0.566 nan 8.210 nan 0.000 0.454 41 T N 0.117 114.486 114.554 -0.309 0.000 2.883 41 T HA 0.720 5.070 4.350 -0.000 0.000 0.296 41 T C -0.980 173.442 174.700 -0.462 0.000 1.117 41 T CA -0.564 61.372 62.100 -0.272 0.000 1.006 41 T CB 1.597 70.376 68.868 -0.148 0.000 1.191 41 T HN 0.454 nan 8.240 nan 0.000 0.508 42 F N 0.515 120.483 119.950 0.032 0.000 2.579 42 F HA 0.560 5.087 4.527 -0.000 0.000 0.324 42 F C 1.623 177.447 175.800 0.041 0.000 1.058 42 F CA -1.290 56.749 58.000 0.065 0.000 0.944 42 F CB 1.952 41.013 39.000 0.100 0.000 1.245 42 F HN 0.491 nan 8.300 nan 0.000 0.477 43 K N 0.175 120.723 120.400 0.247 0.000 2.286 43 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 43 K C 1.823 178.499 176.600 0.127 0.000 1.045 43 K CA 1.496 57.870 56.287 0.144 0.000 0.935 43 K CB -0.421 32.153 32.500 0.123 0.000 0.737 43 K HN 0.716 nan 8.250 nan 0.000 0.460 44 S N -0.495 115.302 115.700 0.162 0.000 2.469 44 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 44 S C 1.480 176.131 174.600 0.084 0.000 0.998 44 S CA 1.020 59.289 58.200 0.116 0.000 0.957 44 S CB -0.302 62.977 63.200 0.132 0.000 0.764 44 S HN 0.431 nan 8.310 nan 0.000 0.514 45 G N 0.634 109.483 108.800 0.082 0.000 2.131 45 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.223 45 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.223 45 G C -0.389 174.502 174.900 -0.016 0.000 0.990 45 G CA -0.038 45.078 45.100 0.028 0.000 0.671 45 G HN 0.594 nan 8.290 nan 0.000 0.521 46 E N 0.948 121.153 120.200 0.009 0.000 2.174 46 E HA 0.492 4.842 4.350 -0.000 0.000 0.282 46 E C -0.294 176.091 176.600 -0.358 0.000 0.992 46 E CA -0.200 56.092 56.400 -0.180 0.000 0.803 46 E CB 1.176 30.825 29.700 -0.085 0.000 1.090 46 E HN 0.170 nan 8.360 nan 0.000 0.396 47 T N 3.256 117.454 114.554 -0.592 0.000 2.824 47 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 47 T C -0.714 173.509 174.700 -0.795 0.000 0.995 47 T CA -0.475 61.324 62.100 -0.501 0.000 1.009 47 T CB 0.403 69.107 68.868 -0.273 0.000 0.955 47 T HN 0.207 nan 8.240 nan 0.000 0.452 48 F N 0.878 120.806 119.950 -0.036 0.000 2.664 48 F HA 0.633 5.160 4.527 0.000 0.000 0.329 48 F C 0.078 175.855 175.800 -0.040 0.000 1.090 48 F CA -1.087 56.887 58.000 -0.043 0.000 0.978 48 F CB 1.868 40.845 39.000 -0.039 0.000 1.378 48 F HN 0.531 nan 8.300 nan 0.000 0.495 49 Q N -0.283 119.621 119.800 0.172 0.000 2.501 49 Q HA 0.803 5.143 4.340 -0.000 0.000 0.288 49 Q C -2.237 173.813 176.000 0.083 0.000 1.051 49 Q CA -1.085 54.764 55.803 0.075 0.000 0.788 49 Q CB 2.485 31.248 28.738 0.041 0.000 1.469 49 Q HN 0.411 nan 8.270 nan 0.000 0.416 50 V N 2.087 122.026 119.914 0.042 0.000 2.394 50 V HA 0.208 4.328 4.120 -0.000 0.000 0.282 50 V C -0.115 176.001 176.094 0.036 0.000 1.031 50 V CA -0.551 61.776 62.300 0.043 0.000 0.881 50 V CB 1.154 32.988 31.823 0.019 0.000 0.982 50 V HN 0.865 nan 8.190 nan 0.000 0.451 51 E N 4.184 124.418 120.200 0.057 0.000 2.373 51 E HA 0.411 4.761 4.350 -0.000 0.000 0.263 51 E C -0.450 176.173 176.600 0.038 0.000 1.073 51 E CA -0.802 55.635 56.400 0.061 0.000 0.894 51 E CB 0.967 30.732 29.700 0.108 0.000 1.008 51 E HN 0.342 nan 8.360 nan 0.000 0.420 52 V N 3.050 122.996 119.914 0.053 0.000 2.790 52 V HA -0.048 4.072 4.120 -0.000 0.000 0.304 52 V C -1.892 174.263 176.094 0.101 0.000 1.142 52 V CA -0.609 61.723 62.300 0.053 0.000 1.282 52 V CB -0.393 31.459 31.823 0.048 0.000 0.877 52 V HN 0.751 nan 8.190 nan 0.000 0.504 53 P HA 0.425 nan 4.420 nan 0.000 0.271 53 P C 0.094 177.500 177.300 0.175 0.000 1.216 53 P CA 0.461 63.648 63.100 0.145 0.000 0.771 53 P CB 0.858 32.592 31.700 0.056 0.000 0.864 54 G N 0.200 109.167 108.800 0.277 0.000 2.704 54 G HA2 0.353 4.313 3.960 -0.000 0.000 0.293 54 G HA3 0.353 4.313 3.960 -0.000 0.000 0.293 54 G C 0.638 175.537 174.900 -0.003 0.000 1.421 54 G CA -0.503 44.632 45.100 0.059 0.000 0.870 54 G HN 0.342 nan 8.290 nan 0.000 0.492 55 S N -0.030 115.647 115.700 -0.038 0.000 2.493 55 S HA -0.196 4.274 4.470 -0.000 0.000 0.243 55 S C 1.908 176.461 174.600 -0.079 0.000 0.991 55 S CA 1.710 59.887 58.200 -0.038 0.000 0.957 55 S CB -0.140 63.040 63.200 -0.033 0.000 0.756 55 S HN 0.736 nan 8.310 nan 0.000 0.521 56 Q N 1.069 120.755 119.800 -0.189 0.000 2.230 56 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 56 Q C -0.086 175.803 176.000 -0.185 0.000 0.963 56 Q CA 0.880 56.547 55.803 -0.227 0.000 0.866 56 Q CB -0.806 27.726 28.738 -0.343 0.000 0.931 56 Q HN 0.654 nan 8.270 nan 0.000 0.452 57 H N 1.484 120.535 119.070 -0.032 0.000 2.690 57 H HA 0.310 4.866 4.556 -0.000 0.000 0.314 57 H C 0.443 175.766 175.328 -0.008 0.000 1.069 57 H CA -0.625 55.408 56.048 -0.023 0.000 1.436 57 H CB 0.521 30.271 29.762 -0.020 0.000 1.462 57 H HN 0.101 nan 8.280 nan 0.000 0.511 58 I N 0.813 121.453 120.570 0.116 0.000 3.211 58 I HA -0.035 4.135 4.170 -0.000 0.000 0.297 58 I C 1.708 177.866 176.117 0.068 0.000 1.095 58 I CA -0.175 61.166 61.300 0.069 0.000 1.239 58 I CB 0.436 38.470 38.000 0.057 0.000 1.455 58 I HN 0.452 nan 8.210 nan 0.000 0.630 59 D N 0.471 120.899 120.400 0.047 0.000 2.178 59 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 59 D C 2.103 178.424 176.300 0.036 0.000 0.974 59 D CA 1.607 55.630 54.000 0.038 0.000 0.841 59 D CB 0.159 40.976 40.800 0.029 0.000 0.953 59 D HN 0.696 nan 8.370 nan 0.000 0.478 60 S N -0.582 115.142 115.700 0.040 0.000 2.382 60 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 60 S C 1.935 176.557 174.600 0.036 0.000 1.027 60 S CA 0.729 58.952 58.200 0.039 0.000 0.991 60 S CB -0.393 62.835 63.200 0.047 0.000 0.823 60 S HN 0.297 nan 8.310 nan 0.000 0.469 61 Q N 0.435 120.262 119.800 0.045 0.000 2.230 61 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 61 Q C 1.968 177.952 176.000 -0.027 0.000 0.963 61 Q CA 0.931 56.746 55.803 0.022 0.000 0.866 61 Q CB -0.056 28.715 28.738 0.054 0.000 0.931 61 Q HN 0.400 nan 8.270 nan 0.000 0.452 62 K N 0.952 121.351 120.400 -0.002 0.000 2.025 62 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 62 K C 1.835 178.427 176.600 -0.013 0.000 1.049 62 K CA 1.218 57.497 56.287 -0.014 0.000 0.933 62 K CB 0.043 32.553 32.500 0.017 0.000 0.714 62 K HN 0.004 nan 8.250 nan 0.000 0.438 63 K N -0.248 120.153 120.400 0.002 0.000 2.103 63 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 63 K C 2.027 178.627 176.600 0.000 0.000 1.048 63 K CA 1.311 57.600 56.287 0.004 0.000 0.930 63 K CB -0.135 32.371 32.500 0.011 0.000 0.716 63 K HN 0.161 nan 8.250 nan 0.000 0.444 64 A N 1.264 124.083 122.820 -0.002 0.000 1.929 64 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 64 A C 2.065 179.641 177.584 -0.014 0.000 1.176 64 A CA 0.889 52.925 52.037 -0.001 0.000 0.628 64 A CB -0.382 18.623 19.000 0.008 0.000 0.816 64 A HN 0.142 nan 8.150 nan 0.000 0.444 65 I N -0.093 120.453 120.570 -0.040 0.000 2.286 65 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 65 I C 2.306 178.411 176.117 -0.020 0.000 1.115 65 I CA 1.113 62.383 61.300 -0.051 0.000 1.392 65 I CB -0.180 37.749 38.000 -0.118 0.000 1.065 65 I HN 0.281 nan 8.210 nan 0.000 0.418 66 E N 0.418 120.610 120.200 -0.013 0.000 2.072 66 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 66 E C 2.144 178.751 176.600 0.012 0.000 0.985 66 E CA 0.886 57.288 56.400 0.003 0.000 0.801 66 E CB -0.372 29.330 29.700 0.004 0.000 0.750 66 E HN 0.444 nan 8.360 nan 0.000 0.452 67 R N 0.178 120.683 120.500 0.009 0.000 2.081 67 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 67 R C 2.306 178.616 176.300 0.017 0.000 1.131 67 R CA 1.565 57.673 56.100 0.012 0.000 0.960 67 R CB -0.152 30.153 30.300 0.009 0.000 0.856 67 R HN 0.062 nan 8.270 nan 0.000 0.436 68 M N 1.059 120.667 119.600 0.014 0.000 2.099 68 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 68 M C 1.732 178.057 176.300 0.042 0.000 1.067 68 M CA 1.825 57.137 55.300 0.021 0.000 1.124 68 M CB -0.005 32.601 32.600 0.011 0.000 1.353 68 M HN -0.025 nan 8.290 nan 0.000 0.410 69 K N -0.136 120.290 120.400 0.044 0.000 2.152 69 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 69 K C 1.459 178.113 176.600 0.091 0.000 1.048 69 K CA 1.516 57.848 56.287 0.075 0.000 0.933 69 K CB -0.291 32.244 32.500 0.058 0.000 0.721 69 K HN 0.394 nan 8.250 nan 0.000 0.447 70 D N -0.325 120.109 120.400 0.056 0.000 2.183 70 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 70 D C 1.715 178.039 176.300 0.040 0.000 0.969 70 D CA 1.134 55.161 54.000 0.044 0.000 0.842 70 D CB -0.183 40.633 40.800 0.027 0.000 0.957 70 D HN 0.115 nan 8.370 nan 0.000 0.484 71 T N 0.761 115.340 114.554 0.043 0.000 2.812 71 T HA -0.003 4.347 4.350 -0.000 0.000 0.264 71 T C 2.150 176.887 174.700 0.062 0.000 1.042 71 T CA 0.463 62.587 62.100 0.040 0.000 1.140 71 T CB -0.120 68.767 68.868 0.032 0.000 0.870 71 T HN 0.125 nan 8.240 nan 0.000 0.445 72 L N 0.495 121.775 121.223 0.096 0.000 2.141 72 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 72 L C 2.822 179.769 176.870 0.129 0.000 1.094 72 L CA 1.053 55.982 54.840 0.148 0.000 0.763 72 L CB -0.479 41.695 42.059 0.191 0.000 0.908 72 L HN 0.164 nan 8.230 nan 0.000 0.437 73 R N 0.600 121.129 120.500 0.047 0.000 2.062 73 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 73 R C 2.247 178.478 176.300 -0.114 0.000 1.136 73 R CA 1.648 57.609 56.100 -0.232 0.000 0.948 73 R CB -0.218 29.972 30.300 -0.182 0.000 0.845 73 R HN 0.165 nan 8.270 nan 0.000 0.430 74 I N 0.891 121.436 120.570 -0.042 0.000 2.830 74 I HA -0.120 4.050 4.170 -0.000 0.000 0.263 74 I C 1.504 177.611 176.117 -0.016 0.000 1.230 74 I CA 1.425 62.706 61.300 -0.032 0.000 1.480 74 I CB -0.027 37.961 38.000 -0.020 0.000 1.095 74 I HN 0.181 nan 8.210 nan 0.000 0.455 75 T N -0.542 114.024 114.554 0.019 0.000 2.770 75 T HA -0.200 4.150 4.350 -0.000 0.000 0.263 75 T C 1.684 176.406 174.700 0.036 0.000 1.039 75 T CA 1.783 63.906 62.100 0.037 0.000 1.142 75 T CB -0.477 68.437 68.868 0.077 0.000 0.868 75 T HN 0.440 nan 8.240 nan 0.000 0.435 76 Y N 1.918 122.186 120.300 -0.054 0.000 2.089 76 Y HA -0.098 4.452 4.550 -0.000 0.000 0.282 76 Y C 1.986 177.833 175.900 -0.089 0.000 1.139 76 Y CA 1.263 59.318 58.100 -0.075 0.000 1.123 76 Y CB -0.647 37.727 38.460 -0.144 0.000 0.980 76 Y HN 0.097 nan 8.280 nan 0.000 0.493 77 L N -0.322 120.795 121.223 -0.177 0.000 2.046 77 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 77 L C 2.421 179.159 176.870 -0.220 0.000 1.077 77 L CA 1.967 56.652 54.840 -0.259 0.000 0.747 77 L CB -1.055 40.936 42.059 -0.114 0.000 0.896 77 L HN 0.392 nan 8.230 nan 0.000 0.432 78 T N -3.662 110.813 114.554 -0.132 0.000 3.160 78 T HA -0.030 4.319 4.350 -0.000 0.000 0.257 78 T C 0.665 175.304 174.700 -0.103 0.000 1.147 78 T CA 0.121 62.163 62.100 -0.097 0.000 1.064 78 T CB -0.329 68.507 68.868 -0.055 0.000 0.949 78 T HN 0.423 nan 8.240 nan 0.000 0.526 79 E N 0.695 120.804 120.200 -0.151 0.000 2.476 79 E HA -0.148 4.202 4.350 -0.000 0.000 0.251 79 E C -0.716 175.859 176.600 -0.041 0.000 1.130 79 E CA 0.490 56.816 56.400 -0.123 0.000 0.736 79 E CB -2.206 27.423 29.700 -0.119 0.000 1.298 79 E HN 0.592 nan 8.360 nan 0.000 0.400 80 T N 0.931 115.476 114.554 -0.016 0.000 2.910 80 T HA 0.202 4.552 4.350 -0.000 0.000 0.293 80 T C 0.486 175.220 174.700 0.057 0.000 1.015 80 T CA -0.374 61.735 62.100 0.015 0.000 1.094 80 T CB 1.161 70.036 68.868 0.013 0.000 0.968 80 T HN 0.041 nan 8.240 nan 0.000 0.521 81 K N 2.486 122.917 120.400 0.051 0.000 2.339 81 K HA 0.285 4.605 4.320 -0.000 0.000 0.286 81 K C -0.114 176.522 176.600 0.060 0.000 1.050 81 K CA -0.148 56.180 56.287 0.067 0.000 0.956 81 K CB 0.497 33.020 32.500 0.037 0.000 0.990 81 K HN 0.505 nan 8.250 nan 0.000 0.475 82 I N 2.525 123.148 120.570 0.088 0.000 2.428 82 I HA -0.050 4.120 4.170 -0.000 0.000 0.289 82 I C 1.196 177.293 176.117 -0.034 0.000 1.019 82 I CA 0.083 61.407 61.300 0.039 0.000 1.351 82 I CB 1.291 39.346 38.000 0.092 0.000 1.412 82 I HN 0.721 nan 8.210 nan 0.000 0.513 83 D N 4.816 125.191 120.400 -0.041 0.000 2.255 83 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 83 D C 0.072 176.322 176.300 -0.084 0.000 0.997 83 D CA 1.265 55.231 54.000 -0.056 0.000 0.906 83 D CB 0.504 41.282 40.800 -0.037 0.000 1.047 83 D HN 0.397 nan 8.370 nan 0.000 0.458 84 K N -0.363 119.987 120.400 -0.083 0.000 2.443 84 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 84 K C -1.246 175.281 176.600 -0.121 0.000 0.972 84 K CA -0.743 55.489 56.287 -0.091 0.000 0.833 84 K CB 2.664 35.123 32.500 -0.068 0.000 1.317 84 K HN 0.018 nan 8.250 nan 0.000 0.441 85 L N 1.174 122.308 121.223 -0.148 0.000 2.386 85 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 85 L C -1.012 175.744 176.870 -0.190 0.000 0.993 85 L CA -1.058 53.639 54.840 -0.239 0.000 0.819 85 L CB 2.048 43.819 42.059 -0.481 0.000 1.294 85 L HN 0.711 nan 8.230 nan 0.000 0.414 86 c N 5.170 123.629 118.600 -0.234 0.000 2.239 86 c HA 0.694 5.264 4.570 -0.000 0.000 0.325 86 c C 0.120 173.990 174.090 -0.366 0.000 1.231 86 c CA -0.472 55.711 56.329 -0.243 0.000 1.652 86 c CB -0.055 42.291 42.510 -0.274 0.000 2.284 86 c HN 0.559 nan 8.230 nan 0.000 0.499 87 V N 4.608 124.366 119.914 -0.260 0.000 2.864 87 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 87 V C -0.653 175.310 176.094 -0.218 0.000 1.073 87 V CA -0.838 61.297 62.300 -0.274 0.000 0.956 87 V CB 1.654 33.385 31.823 -0.152 0.000 1.023 87 V HN 0.882 nan 8.190 nan 0.000 0.435 88 W N 4.555 125.874 121.300 0.033 0.000 2.507 88 W HA 0.279 4.939 4.660 -0.000 0.000 0.334 88 W C 0.846 177.419 176.519 0.090 0.000 1.165 88 W CA -0.249 57.128 57.345 0.053 0.000 1.460 88 W CB 0.615 30.096 29.460 0.036 0.000 1.404 88 W HN 1.016 nan 8.180 nan 0.000 0.435 89 N N 1.295 120.156 118.700 0.269 0.000 2.485 89 N HA -0.189 4.551 4.740 -0.000 0.000 0.199 89 N C 0.477 176.105 175.510 0.196 0.000 1.236 89 N CA 0.358 53.549 53.050 0.235 0.000 0.852 89 N CB -0.707 37.911 38.487 0.217 0.000 1.018 89 N HN 0.446 nan 8.380 nan 0.000 0.457 90 N N -0.387 118.438 118.700 0.208 0.000 2.280 90 N HA -0.013 4.726 4.740 -0.000 0.000 0.192 90 N C -0.378 175.198 175.510 0.110 0.000 1.109 90 N CA -0.230 52.905 53.050 0.141 0.000 0.855 90 N CB 0.337 38.899 38.487 0.126 0.000 0.974 90 N HN 0.225 nan 8.380 nan 0.000 0.482 91 K N -1.056 119.419 120.400 0.125 0.000 2.444 91 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 91 K C -1.212 175.438 176.600 0.084 0.000 0.993 91 K CA -0.742 55.597 56.287 0.087 0.000 0.847 91 K CB 1.347 33.893 32.500 0.076 0.000 1.340 91 K HN -0.175 nan 8.250 nan 0.000 0.446 92 T N 2.671 117.256 114.554 0.052 0.000 2.823 92 T HA 0.384 4.734 4.350 -0.000 0.000 0.279 92 T C -2.277 172.433 174.700 0.018 0.000 0.998 92 T CA -1.313 60.806 62.100 0.030 0.000 0.994 92 T CB 1.298 70.174 68.868 0.015 0.000 0.960 92 T HN 0.478 nan 8.240 nan 0.000 0.448 93 P HA 0.162 nan 4.420 nan 0.000 0.272 93 P C -0.388 176.958 177.300 0.075 0.000 1.230 93 P CA -0.630 62.465 63.100 -0.007 0.000 0.788 93 P CB 0.491 32.152 31.700 -0.066 0.000 0.949 94 N N 0.355 119.125 118.700 0.116 0.000 2.293 94 N HA -0.002 4.738 4.740 -0.000 0.000 0.253 94 N C 0.000 175.675 175.510 0.275 0.000 1.248 94 N CA 0.618 53.807 53.050 0.233 0.000 0.845 94 N CB -0.261 38.411 38.487 0.308 0.000 1.073 94 N HN 0.284 nan 8.380 nan 0.000 0.464 95 S N 1.909 117.767 115.700 0.262 0.000 2.545 95 S HA 0.334 4.804 4.470 -0.000 0.000 0.275 95 S C 0.773 175.458 174.600 0.140 0.000 1.299 95 S CA -0.645 57.716 58.200 0.269 0.000 1.048 95 S CB 0.509 63.977 63.200 0.447 0.000 0.938 95 S HN 0.315 nan 8.310 nan 0.000 0.496 96 I N 2.883 123.487 120.570 0.057 0.000 2.517 96 I HA 0.080 4.249 4.170 -0.000 0.000 0.285 96 I C 1.201 177.202 176.117 -0.194 0.000 1.106 96 I CA -0.211 61.015 61.300 -0.123 0.000 1.402 96 I CB 0.725 38.676 38.000 -0.081 0.000 1.399 96 I HN 0.830 nan 8.210 nan 0.000 0.535 97 A N 5.586 128.063 122.820 -0.572 0.000 1.997 97 A HA 0.617 4.937 4.320 -0.000 0.000 0.212 97 A C 0.948 178.294 177.584 -0.397 0.000 1.178 97 A CA 0.917 52.478 52.037 -0.793 0.000 0.698 97 A CB 0.179 18.266 19.000 -1.522 0.000 0.842 97 A HN 0.761 nan 8.150 nan 0.000 0.458 98 A N -1.301 121.322 122.820 -0.329 0.000 2.609 98 A HA 0.716 5.035 4.320 -0.000 0.000 0.291 98 A C -1.179 176.304 177.584 -0.168 0.000 1.096 98 A CA -0.224 51.690 52.037 -0.204 0.000 0.684 98 A CB 0.743 19.627 19.000 -0.194 0.000 1.282 98 A HN 0.807 nan 8.150 nan 0.000 0.412 99 I N 0.370 120.875 120.570 -0.109 0.000 2.894 99 I HA 0.739 4.909 4.170 -0.000 0.000 0.302 99 I C -0.781 175.300 176.117 -0.059 0.000 1.188 99 I CA -0.276 60.972 61.300 -0.087 0.000 1.014 99 I CB 2.337 40.307 38.000 -0.050 0.000 1.242 99 I HN 1.034 nan 8.210 nan 0.000 0.430 100 S N 6.492 122.160 115.700 -0.052 0.000 2.546 100 S HA 0.797 5.267 4.470 -0.000 0.000 0.274 100 S C -1.012 173.574 174.600 -0.024 0.000 1.121 100 S CA -0.885 57.294 58.200 -0.036 0.000 0.887 100 S CB 1.988 65.163 63.200 -0.041 0.000 1.094 100 S HN 0.651 nan 8.310 nan 0.000 0.474 101 M N 1.920 121.511 119.600 -0.014 0.000 2.518 101 M HA 0.593 5.073 4.480 -0.000 0.000 0.300 101 M C -0.894 175.401 176.300 -0.008 0.000 1.175 101 M CA -0.459 54.838 55.300 -0.006 0.000 0.890 101 M CB 2.808 35.411 32.600 0.005 0.000 1.710 101 M HN 0.758 nan 8.290 nan 0.000 0.453 102 K N 2.197 122.593 120.400 -0.006 0.000 2.501 102 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 102 K C -1.278 175.319 176.600 -0.004 0.000 0.934 102 K CA -0.346 55.936 56.287 -0.007 0.000 0.797 102 K CB 1.955 34.448 32.500 -0.011 0.000 1.270 102 K HN 0.920 nan 8.250 nan 0.000 0.431 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667