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 3bo3_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.315 177.300 0.025 0.000 1.155 4 P CA 0.000 63.113 63.100 0.022 0.000 0.800 4 P CB 0.000 31.715 31.700 0.025 0.000 0.726 5 E N 0.007 120.231 120.200 0.040 0.000 2.312 5 E HA 0.686 5.036 4.350 -0.000 0.000 0.267 5 E C -0.520 176.141 176.600 0.101 0.000 0.894 5 E CA -0.731 55.710 56.400 0.068 0.000 0.773 5 E CB 2.037 31.787 29.700 0.083 0.000 1.241 5 E HN 0.414 nan 8.360 nan 0.000 0.432 6 T N -0.326 114.333 114.554 0.175 0.000 2.850 6 T HA 0.556 4.905 4.350 -0.000 0.000 0.269 6 T C -0.067 174.751 174.700 0.198 0.000 1.075 6 T CA -1.174 61.027 62.100 0.168 0.000 0.987 6 T CB 0.311 69.271 68.868 0.153 0.000 1.889 6 T HN 0.351 nan 8.240 nan 0.000 0.584 7 R N 1.312 121.861 120.500 0.082 0.000 2.445 7 R HA 0.511 4.851 4.340 -0.000 0.000 0.308 7 R C -2.902 173.154 176.300 -0.407 0.000 0.961 7 R CA -2.717 53.325 56.100 -0.097 0.000 0.862 7 R CB -0.095 30.167 30.300 -0.065 0.000 1.144 7 R HN 0.444 nan 8.270 nan 0.000 0.447 8 P HA -0.173 nan 4.420 nan 0.000 0.267 8 P C -0.252 176.681 177.300 -0.612 0.000 1.158 8 P CA 0.830 63.191 63.100 -1.231 0.000 0.756 8 P CB 0.438 31.810 31.700 -0.547 0.000 0.766 9 N N 0.666 119.125 118.700 -0.402 0.000 2.710 9 N HA 0.081 4.821 4.740 -0.000 0.000 0.257 9 N C 0.446 176.063 175.510 0.178 0.000 1.327 9 N CA -0.429 52.642 53.050 0.035 0.000 0.861 9 N CB 0.714 39.298 38.487 0.162 0.000 1.532 9 N HN 0.281 nan 8.380 nan 0.000 0.499 10 H N -0.044 119.090 119.070 0.107 0.000 2.423 10 H HA 0.137 4.693 4.556 -0.000 0.000 0.297 10 H C 0.049 175.503 175.328 0.211 0.000 1.075 10 H CA 1.589 57.725 56.048 0.147 0.000 1.342 10 H CB 0.410 30.233 29.762 0.102 0.000 1.395 10 H HN 0.317 nan 8.280 nan 0.000 0.530 11 T N 1.337 116.072 114.554 0.302 0.000 2.855 11 T HA 0.485 4.835 4.350 -0.000 0.000 0.281 11 T C -0.010 174.852 174.700 0.270 0.000 1.007 11 T CA -0.784 61.471 62.100 0.257 0.000 1.009 11 T CB 1.756 70.770 68.868 0.243 0.000 0.983 11 T HN 0.183 nan 8.240 nan 0.000 0.455 12 I N -0.021 120.653 120.570 0.173 0.000 2.493 12 I HA 0.602 4.772 4.170 -0.000 0.000 0.298 12 I C -1.009 175.096 176.117 -0.021 0.000 0.998 12 I CA -1.406 59.937 61.300 0.073 0.000 1.137 12 I CB 1.319 39.287 38.000 -0.054 0.000 1.310 12 I HN 0.580 nan 8.210 nan 0.000 0.445 13 Y N 6.411 126.604 120.300 -0.180 0.000 2.367 13 Y HA 0.665 5.215 4.550 -0.000 0.000 0.342 13 Y C -0.777 174.928 175.900 -0.325 0.000 0.979 13 Y CA -0.439 57.432 58.100 -0.382 0.000 1.161 13 Y CB 0.843 39.146 38.460 -0.263 0.000 1.155 13 Y HN 0.502 nan 8.280 nan 0.000 0.503 14 I N 8.143 128.208 120.570 -0.843 0.000 2.404 14 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 14 I C -0.516 175.147 176.117 -0.755 0.000 0.992 14 I CA -0.597 60.336 61.300 -0.611 0.000 1.149 14 I CB 1.227 38.969 38.000 -0.430 0.000 1.315 14 I HN 0.724 nan 8.210 nan 0.000 0.446 15 N N 4.594 123.014 118.700 -0.467 0.000 3.343 15 N HA 0.248 4.988 4.740 -0.000 0.000 0.330 15 N C -0.113 175.324 175.510 -0.121 0.000 1.560 15 N CA -0.839 52.021 53.050 -0.317 0.000 0.752 15 N CB 0.922 39.279 38.487 -0.216 0.000 1.863 15 N HN 0.684 nan 8.380 nan 0.000 0.636 16 N N -0.877 117.791 118.700 -0.054 0.000 2.708 16 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 16 N C -0.839 174.685 175.510 0.023 0.000 1.097 16 N CA 0.005 53.053 53.050 -0.003 0.000 0.710 16 N CB -0.835 37.658 38.487 0.011 0.000 1.032 16 N HN 0.394 nan 8.380 nan 0.000 0.551 17 L N -0.055 121.178 121.223 0.017 0.000 2.490 17 L HA 0.237 4.577 4.340 -0.000 0.000 0.245 17 L C 1.096 178.008 176.870 0.069 0.000 1.185 17 L CA -0.610 54.277 54.840 0.079 0.000 0.813 17 L CB 0.272 42.374 42.059 0.071 0.000 1.233 17 L HN 0.162 nan 8.230 nan 0.000 0.489 18 N N 0.599 119.355 118.700 0.092 0.000 2.408 18 N HA 0.042 4.782 4.740 -0.000 0.000 0.257 18 N C -0.003 175.490 175.510 -0.028 0.000 1.064 18 N CA 0.097 53.160 53.050 0.022 0.000 0.952 18 N CB 0.990 39.479 38.487 0.005 0.000 1.093 18 N HN 0.492 nan 8.380 nan 0.000 0.490 19 E N 1.975 122.161 120.200 -0.024 0.000 2.512 19 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 19 E C 0.389 176.961 176.600 -0.047 0.000 1.083 19 E CA 0.486 56.869 56.400 -0.027 0.000 0.873 19 E CB 0.418 30.110 29.700 -0.012 0.000 0.897 19 E HN 0.399 nan 8.360 nan 0.000 0.514 20 K N -0.110 120.244 120.400 -0.077 0.000 2.354 20 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 20 K C 0.029 176.554 176.600 -0.125 0.000 1.045 20 K CA 0.019 56.255 56.287 -0.086 0.000 1.026 20 K CB 0.530 32.982 32.500 -0.080 0.000 0.866 20 K HN -0.025 nan 8.250 nan 0.000 0.530 21 I N 2.358 122.815 120.570 -0.190 0.000 2.471 21 I HA -0.014 4.156 4.170 -0.000 0.000 0.286 21 I C 0.124 176.175 176.117 -0.110 0.000 1.079 21 I CA 0.083 61.244 61.300 -0.231 0.000 1.398 21 I CB 0.618 38.354 38.000 -0.440 0.000 1.403 21 I HN -0.056 nan 8.210 nan 0.000 0.530 22 K N 5.624 125.977 120.400 -0.078 0.000 2.276 22 K HA 0.055 4.375 4.320 -0.000 0.000 0.259 22 K C 1.202 177.795 176.600 -0.013 0.000 1.001 22 K CA -0.460 55.806 56.287 -0.035 0.000 0.927 22 K CB 0.724 33.209 32.500 -0.025 0.000 0.969 22 K HN 0.483 nan 8.250 nan 0.000 0.490 23 K N 1.543 121.941 120.400 -0.002 0.000 2.009 23 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 23 K C 1.011 177.623 176.600 0.019 0.000 1.049 23 K CA 2.215 58.508 56.287 0.010 0.000 0.929 23 K CB -0.036 32.469 32.500 0.008 0.000 0.714 23 K HN 0.517 nan 8.250 nan 0.000 0.440 24 D N 0.058 120.466 120.400 0.014 0.000 2.269 24 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 24 D C 1.749 178.068 176.300 0.031 0.000 0.963 24 D CA 0.667 54.677 54.000 0.017 0.000 0.864 24 D CB 0.247 41.053 40.800 0.010 0.000 0.936 24 D HN 0.347 nan 8.370 nan 0.000 0.505 25 E N -0.378 119.842 120.200 0.034 0.000 2.076 25 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 25 E C 1.917 178.575 176.600 0.097 0.000 0.979 25 E CA 0.271 56.703 56.400 0.054 0.000 0.807 25 E CB 0.042 29.762 29.700 0.034 0.000 0.761 25 E HN 0.154 nan 8.360 nan 0.000 0.454 26 L N 1.756 123.034 121.223 0.092 0.000 2.093 26 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 26 L C 2.010 178.985 176.870 0.175 0.000 1.085 26 L CA 1.694 56.630 54.840 0.161 0.000 0.755 26 L CB -0.227 41.904 42.059 0.119 0.000 0.904 26 L HN -0.023 nan 8.230 nan 0.000 0.435 27 K N -0.452 120.014 120.400 0.110 0.000 2.063 27 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 27 K C 2.075 178.759 176.600 0.140 0.000 1.048 27 K CA 1.947 58.291 56.287 0.095 0.000 0.928 27 K CB -0.172 32.354 32.500 0.043 0.000 0.713 27 K HN 0.322 nan 8.250 nan 0.000 0.442 28 K N 0.237 120.718 120.400 0.135 0.000 2.217 28 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 28 K C 2.006 178.739 176.600 0.222 0.000 1.051 28 K CA 0.928 57.312 56.287 0.162 0.000 0.952 28 K CB 0.141 32.708 32.500 0.112 0.000 0.736 28 K HN -0.048 nan 8.250 nan 0.000 0.453 29 S N 0.847 116.704 115.700 0.260 0.000 2.515 29 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 29 S C 1.550 176.402 174.600 0.421 0.000 0.987 29 S CA 0.699 59.121 58.200 0.369 0.000 0.936 29 S CB 0.044 63.539 63.200 0.493 0.000 0.766 29 S HN 0.188 nan 8.310 nan 0.000 0.528 30 L N -0.776 120.635 121.223 0.313 0.000 2.388 30 L HA 0.211 4.551 4.340 -0.000 0.000 0.209 30 L C 2.100 179.129 176.870 0.264 0.000 1.061 30 L CA 0.551 55.548 54.840 0.261 0.000 0.834 30 L CB -0.240 41.893 42.059 0.123 0.000 1.029 30 L HN 0.245 nan 8.230 nan 0.000 0.473 31 H N 0.141 119.293 119.070 0.136 0.000 2.491 31 H HA -0.021 4.535 4.556 -0.000 0.000 0.290 31 H C 1.934 177.344 175.328 0.137 0.000 1.050 31 H CA 1.314 57.427 56.048 0.109 0.000 1.309 31 H CB 0.417 30.221 29.762 0.070 0.000 1.392 31 H HN 0.293 nan 8.280 nan 0.000 0.554 32 A N -0.506 122.418 122.820 0.174 0.000 1.956 32 A HA 0.101 4.421 4.320 -0.000 0.000 0.212 32 A C 2.044 179.672 177.584 0.075 0.000 1.188 32 A CA 0.576 52.676 52.037 0.105 0.000 0.675 32 A CB -0.141 18.938 19.000 0.131 0.000 0.845 32 A HN 0.334 nan 8.150 nan 0.000 0.455 33 I N -1.796 118.847 120.570 0.122 0.000 2.500 33 I HA -0.033 4.137 4.170 -0.000 0.000 0.252 33 I C 1.546 177.620 176.117 -0.072 0.000 1.142 33 I CA 1.195 62.502 61.300 0.013 0.000 1.451 33 I CB -0.141 37.886 38.000 0.046 0.000 1.093 33 I HN 0.324 nan 8.210 nan 0.000 0.430 34 F N -0.561 119.449 119.950 0.100 0.000 2.731 34 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 34 F C 2.475 178.487 175.800 0.353 0.000 1.106 34 F CA 0.408 58.584 58.000 0.292 0.000 1.329 34 F CB -0.189 38.960 39.000 0.249 0.000 1.100 34 F HN -0.007 nan 8.300 nan 0.000 0.592 35 S N 0.554 116.401 115.700 0.246 0.000 2.547 35 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 35 S C 1.697 176.341 174.600 0.073 0.000 0.980 35 S CA 0.480 58.757 58.200 0.129 0.000 0.941 35 S CB -0.651 62.505 63.200 -0.072 0.000 0.763 35 S HN 0.501 nan 8.310 nan 0.000 0.532 36 R N -0.217 120.270 120.500 -0.023 0.000 2.319 36 R HA 0.349 4.689 4.340 -0.000 0.000 0.204 36 R C 0.620 176.674 176.300 -0.410 0.000 0.954 36 R CA 0.504 56.463 56.100 -0.235 0.000 1.066 36 R CB -0.982 29.103 30.300 -0.358 0.000 0.991 36 R HN 0.450 nan 8.270 nan 0.000 0.486 37 F N -0.438 119.488 119.950 -0.041 0.000 2.694 37 F HA 0.520 5.047 4.527 -0.000 0.000 0.292 37 F C 1.283 177.016 175.800 -0.111 0.000 1.121 37 F CA 0.606 58.535 58.000 -0.119 0.000 1.352 37 F CB 1.064 39.927 39.000 -0.228 0.000 1.107 37 F HN 0.313 nan 8.300 nan 0.000 0.597 38 G N -0.514 108.383 108.800 0.162 0.000 2.351 38 G HA2 0.080 4.040 3.960 -0.000 0.000 0.279 38 G HA3 0.080 4.040 3.960 -0.000 0.000 0.279 38 G C -1.721 173.314 174.900 0.225 0.000 1.297 38 G CA -0.985 44.199 45.100 0.140 0.000 0.886 38 G HN -0.112 nan 8.290 nan 0.000 0.493 39 Q N -0.127 119.801 119.800 0.213 0.000 2.293 39 Q HA 0.556 4.896 4.340 -0.000 0.000 0.251 39 Q C -0.483 175.675 176.000 0.263 0.000 0.930 39 Q CA -0.212 55.705 55.803 0.191 0.000 0.893 39 Q CB 0.721 29.543 28.738 0.140 0.000 1.215 39 Q HN 0.399 nan 8.270 nan 0.000 0.425 40 I N 4.873 125.516 120.570 0.122 0.000 2.354 40 I HA 0.085 4.255 4.170 -0.000 0.000 0.292 40 I C 0.738 176.887 176.117 0.053 0.000 0.989 40 I CA -0.339 60.947 61.300 -0.023 0.000 1.188 40 I CB 1.337 39.252 38.000 -0.141 0.000 1.342 40 I HN 0.677 nan 8.210 nan 0.000 0.457 41 L N 3.325 124.552 121.223 0.006 0.000 2.062 41 L HA 0.169 4.509 4.340 -0.000 0.000 0.202 41 L C 0.318 177.200 176.870 0.020 0.000 1.079 41 L CA 1.193 56.056 54.840 0.037 0.000 0.755 41 L CB -0.001 42.084 42.059 0.044 0.000 0.913 41 L HN 0.618 nan 8.230 nan 0.000 0.445 42 D N -1.520 118.868 120.400 -0.020 0.000 2.753 42 D HA 0.459 5.099 4.640 -0.000 0.000 0.224 42 D C -1.325 174.949 176.300 -0.043 0.000 1.213 42 D CA -0.409 53.579 54.000 -0.019 0.000 0.833 42 D CB 2.042 42.833 40.800 -0.015 0.000 1.607 42 D HN -0.063 nan 8.370 nan 0.000 0.463 43 I N 2.759 123.315 120.570 -0.023 0.000 2.411 43 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 43 I C -0.638 175.485 176.117 0.011 0.000 1.012 43 I CA -0.794 60.492 61.300 -0.023 0.000 1.119 43 I CB 1.517 39.504 38.000 -0.022 0.000 1.261 43 I HN 0.157 nan 8.210 nan 0.000 0.448 44 L N 7.372 128.625 121.223 0.051 0.000 2.265 44 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 44 L C -0.294 176.640 176.870 0.107 0.000 1.058 44 L CA -0.387 54.497 54.840 0.073 0.000 0.809 44 L CB 1.496 43.594 42.059 0.066 0.000 1.179 44 L HN 0.288 nan 8.230 nan 0.000 0.429 45 V N 2.882 122.836 119.914 0.067 0.000 2.623 45 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 45 V C -0.141 175.983 176.094 0.050 0.000 1.054 45 V CA -0.497 61.838 62.300 0.059 0.000 0.882 45 V CB 2.167 34.009 31.823 0.033 0.000 1.002 45 V HN 0.837 nan 8.190 nan 0.000 0.424 46 S N 3.605 119.340 115.700 0.060 0.000 2.513 46 S HA 0.573 5.043 4.470 -0.000 0.000 0.299 46 S C 0.522 175.143 174.600 0.035 0.000 1.087 46 S CA -0.796 57.431 58.200 0.045 0.000 1.012 46 S CB 1.526 64.758 63.200 0.054 0.000 1.044 46 S HN 0.674 nan 8.310 nan 0.000 0.485 47 R N 1.584 122.098 120.500 0.023 0.000 2.334 47 R HA 0.141 4.481 4.340 -0.000 0.000 0.216 47 R C 0.692 177.002 176.300 0.017 0.000 0.905 47 R CA 0.029 56.138 56.100 0.015 0.000 1.064 47 R CB -0.513 29.791 30.300 0.007 0.000 1.046 47 R HN 0.733 nan 8.270 nan 0.000 0.508 48 S N 0.645 116.359 115.700 0.024 0.000 2.566 48 S HA -0.034 4.436 4.470 -0.000 0.000 0.280 48 S C 1.456 176.072 174.600 0.027 0.000 1.343 48 S CA -0.540 57.674 58.200 0.024 0.000 1.036 48 S CB 0.992 64.209 63.200 0.028 0.000 0.866 48 S HN 0.169 nan 8.310 nan 0.000 0.526 49 L N 0.775 122.011 121.223 0.023 0.000 2.137 49 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 49 L C 2.289 179.178 176.870 0.032 0.000 1.085 49 L CA 2.044 56.898 54.840 0.023 0.000 0.760 49 L CB -0.621 41.449 42.059 0.019 0.000 0.893 49 L HN 0.835 nan 8.230 nan 0.000 0.434 50 K N -1.900 118.524 120.400 0.040 0.000 2.166 50 K HA 0.087 4.407 4.320 -0.000 0.000 0.201 50 K C 1.560 178.205 176.600 0.075 0.000 1.052 50 K CA 0.974 57.293 56.287 0.054 0.000 0.969 50 K CB 0.102 32.633 32.500 0.053 0.000 0.761 50 K HN 0.167 nan 8.250 nan 0.000 0.459 51 M N 1.431 121.075 119.600 0.073 0.000 2.371 51 M HA 0.126 4.606 4.480 -0.000 0.000 0.246 51 M C -0.435 175.899 176.300 0.057 0.000 1.103 51 M CA 0.089 55.446 55.300 0.094 0.000 1.010 51 M CB -0.054 32.612 32.600 0.110 0.000 1.457 51 M HN -0.006 nan 8.290 nan 0.000 0.486 52 R N 0.224 120.747 120.500 0.038 0.000 2.590 52 R HA 0.408 4.748 4.340 -0.000 0.000 0.274 52 R C 0.847 177.149 176.300 0.004 0.000 1.061 52 R CA 0.738 56.848 56.100 0.017 0.000 1.081 52 R CB -0.305 30.003 30.300 0.014 0.000 0.984 52 R HN 0.329 nan 8.270 nan 0.000 0.448 53 G N 1.347 110.140 108.800 -0.011 0.000 2.176 53 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 53 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 53 G C -0.405 174.445 174.900 -0.084 0.000 1.024 53 G CA 0.443 45.527 45.100 -0.027 0.000 0.755 53 G HN 0.682 nan 8.290 nan 0.000 0.507 54 Q N -1.141 118.595 119.800 -0.107 0.000 2.389 54 Q HA 0.781 5.121 4.340 -0.000 0.000 0.277 54 Q C -0.334 175.526 176.000 -0.232 0.000 1.082 54 Q CA -0.164 55.487 55.803 -0.253 0.000 0.810 54 Q CB 2.488 31.110 28.738 -0.193 0.000 1.374 54 Q HN 1.121 nan 8.270 nan 0.000 0.422 55 A N 1.604 124.168 122.820 -0.428 0.000 2.520 55 A HA 0.789 5.109 4.320 -0.000 0.000 0.298 55 A C -1.874 175.424 177.584 -0.477 0.000 1.051 55 A CA -0.519 51.345 52.037 -0.287 0.000 0.690 55 A CB 0.970 19.849 19.000 -0.201 0.000 1.281 55 A HN 0.564 nan 8.150 nan 0.000 0.402 56 F N 1.300 121.171 119.950 -0.131 0.000 2.444 56 F HA 0.558 5.085 4.527 -0.000 0.000 0.342 56 F C 0.039 175.738 175.800 -0.169 0.000 1.121 56 F CA -0.578 57.359 58.000 -0.105 0.000 0.997 56 F CB 2.340 41.326 39.000 -0.024 0.000 1.130 56 F HN 0.278 nan 8.300 nan 0.000 0.454 57 V N 5.493 125.347 119.914 -0.101 0.000 2.378 57 V HA 0.410 4.530 4.120 -0.000 0.000 0.288 57 V C -0.075 175.836 176.094 -0.305 0.000 1.016 57 V CA -0.719 61.395 62.300 -0.310 0.000 0.840 57 V CB 1.452 32.915 31.823 -0.600 0.000 0.994 57 V HN 0.518 nan 8.190 nan 0.000 0.431 58 I N 5.572 125.971 120.570 -0.284 0.000 2.321 58 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 58 I C -0.434 175.520 176.117 -0.271 0.000 0.998 58 I CA -0.016 61.198 61.300 -0.144 0.000 1.227 58 I CB 0.803 38.793 38.000 -0.018 0.000 1.368 58 I HN 0.368 nan 8.210 nan 0.000 0.466 59 F N 4.346 124.338 119.950 0.070 0.000 2.457 59 F HA 0.373 4.900 4.527 -0.000 0.000 0.330 59 F C 1.504 177.378 175.800 0.124 0.000 1.069 59 F CA -0.651 57.384 58.000 0.058 0.000 1.009 59 F CB 0.990 39.986 39.000 -0.007 0.000 1.276 59 F HN 0.380 nan 8.300 nan 0.000 0.492 60 K N -0.209 120.384 120.400 0.321 0.000 2.103 60 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 60 K C -0.047 176.717 176.600 0.273 0.000 1.052 60 K CA 1.311 57.755 56.287 0.262 0.000 0.945 60 K CB 0.207 32.816 32.500 0.182 0.000 0.722 60 K HN 0.604 nan 8.250 nan 0.000 0.443 61 E N -0.940 119.305 120.200 0.074 0.000 2.392 61 E HA 0.099 4.449 4.350 -0.000 0.000 0.269 61 E C 0.689 177.076 176.600 -0.355 0.000 0.924 61 E CA -0.434 55.885 56.400 -0.135 0.000 0.784 61 E CB 2.216 31.912 29.700 -0.006 0.000 1.292 61 E HN -0.170 nan 8.360 nan 0.000 0.447 62 V N 0.523 120.210 119.914 -0.379 0.000 2.515 62 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 62 V C 2.268 178.267 176.094 -0.158 0.000 1.058 62 V CA 2.116 64.260 62.300 -0.260 0.000 1.064 62 V CB -0.937 30.803 31.823 -0.139 0.000 0.675 62 V HN 0.735 nan 8.190 nan 0.000 0.461 63 S N 0.755 116.380 115.700 -0.124 0.000 2.383 63 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 63 S C 1.983 176.494 174.600 -0.149 0.000 1.030 63 S CA 1.815 59.960 58.200 -0.092 0.000 1.002 63 S CB -0.709 62.461 63.200 -0.051 0.000 0.829 63 S HN 0.547 nan 8.310 nan 0.000 0.467 64 S N 1.828 117.373 115.700 -0.257 0.000 2.428 64 S HA 0.298 4.768 4.470 -0.000 0.000 0.230 64 S C 2.087 176.103 174.600 -0.973 0.000 1.014 64 S CA 0.762 58.653 58.200 -0.515 0.000 0.957 64 S CB -0.414 62.440 63.200 -0.577 0.000 0.784 64 S HN 0.787 nan 8.310 nan 0.000 0.499 65 A N 1.117 123.552 122.820 -0.643 0.000 1.956 65 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 65 A C 2.202 179.659 177.584 -0.211 0.000 1.188 65 A CA 1.044 52.832 52.037 -0.415 0.000 0.675 65 A CB -0.887 18.106 19.000 -0.012 0.000 0.845 65 A HN 0.407 nan 8.150 nan 0.000 0.455 66 T N 0.799 115.299 114.554 -0.091 0.000 2.777 66 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 66 T C 1.945 176.600 174.700 -0.075 0.000 1.040 66 T CA 1.636 63.749 62.100 0.023 0.000 1.141 66 T CB -0.359 68.546 68.868 0.062 0.000 0.868 66 T HN 0.520 nan 8.240 nan 0.000 0.444 67 N N 1.418 120.051 118.700 -0.112 0.000 2.244 67 N HA 0.036 4.776 4.740 -0.000 0.000 0.183 67 N C 1.911 177.269 175.510 -0.253 0.000 1.016 67 N CA 1.211 54.235 53.050 -0.044 0.000 0.866 67 N CB -0.455 38.129 38.487 0.161 0.000 0.980 67 N HN 0.360 nan 8.380 nan 0.000 0.430 68 A N 0.325 122.686 122.820 -0.766 0.000 1.972 68 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 68 A C 2.201 179.570 177.584 -0.359 0.000 1.169 68 A CA 1.056 52.472 52.037 -1.034 0.000 0.635 68 A CB -0.753 17.759 19.000 -0.814 0.000 0.810 68 A HN 0.389 nan 8.150 nan 0.000 0.446 69 L N -0.992 120.065 121.223 -0.278 0.000 2.093 69 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 69 L C 2.476 179.271 176.870 -0.125 0.000 1.085 69 L CA 1.748 56.453 54.840 -0.225 0.000 0.755 69 L CB -0.184 41.667 42.059 -0.346 0.000 0.904 69 L HN 0.320 nan 8.230 nan 0.000 0.435 70 R N -2.127 118.322 120.500 -0.086 0.000 2.087 70 R HA 0.047 4.387 4.340 -0.000 0.000 0.216 70 R C 2.409 178.713 176.300 0.008 0.000 1.114 70 R CA 0.974 57.059 56.100 -0.025 0.000 1.002 70 R CB -0.331 29.968 30.300 -0.002 0.000 0.903 70 R HN 0.262 nan 8.270 nan 0.000 0.445 71 S N -0.082 115.641 115.700 0.039 0.000 2.453 71 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 71 S C 1.441 176.070 174.600 0.048 0.000 1.005 71 S CA 0.911 59.166 58.200 0.091 0.000 0.949 71 S CB 0.217 63.569 63.200 0.253 0.000 0.774 71 S HN 0.116 nan 8.310 nan 0.000 0.510 72 M N 0.723 120.323 119.600 0.001 0.000 2.313 72 M HA 0.350 4.830 4.480 -0.000 0.000 0.273 72 M C 0.255 176.593 176.300 0.064 0.000 1.049 72 M CA 0.064 55.347 55.300 -0.028 0.000 1.004 72 M CB -0.372 32.154 32.600 -0.124 0.000 1.461 72 M HN 0.198 nan 8.290 nan 0.000 0.514 73 Q N 1.232 121.058 119.800 0.043 0.000 2.300 73 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 73 Q C 1.033 177.080 176.000 0.078 0.000 1.109 73 Q CA 1.326 57.156 55.803 0.045 0.000 0.905 73 Q CB -0.131 28.613 28.738 0.011 0.000 1.280 73 Q HN 0.656 nan 8.270 nan 0.000 0.426 74 G N 3.565 112.423 108.800 0.097 0.000 2.179 74 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 74 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 74 G C -0.221 174.755 174.900 0.126 0.000 0.990 74 G CA -0.205 44.949 45.100 0.090 0.000 0.646 74 G HN 0.616 nan 8.290 nan 0.000 0.517 75 F N 3.536 123.502 119.950 0.027 0.000 2.571 75 F HA 0.512 5.039 4.527 -0.000 0.000 0.384 75 F C -1.699 174.152 175.800 0.085 0.000 1.058 75 F CA -1.914 56.110 58.000 0.041 0.000 1.200 75 F CB 0.711 39.724 39.000 0.022 0.000 1.077 75 F HN -0.022 nan 8.300 nan 0.000 0.558 76 P HA 0.076 nan 4.420 nan 0.000 0.271 76 P C -1.263 175.772 177.300 -0.441 0.000 1.233 76 P CA 0.282 63.144 63.100 -0.397 0.000 0.764 76 P CB 0.169 31.654 31.700 -0.357 0.000 0.825 77 F N 5.060 124.873 119.950 -0.228 0.000 2.500 77 F HA 0.316 4.843 4.527 -0.000 0.000 0.349 77 F C -0.378 175.466 175.800 0.073 0.000 1.127 77 F CA -0.685 57.270 58.000 -0.075 0.000 0.998 77 F CB 0.466 39.567 39.000 0.168 0.000 1.237 77 F HN 0.293 nan 8.300 nan 0.000 0.439 78 Y N 3.987 124.101 120.300 -0.310 0.000 3.234 78 Y HA -0.286 4.263 4.550 -0.000 0.000 0.207 78 Y C 0.696 176.534 175.900 -0.104 0.000 1.316 78 Y CA 0.872 58.842 58.100 -0.216 0.000 1.309 78 Y CB -2.146 36.189 38.460 -0.209 0.000 1.408 78 Y HN 0.725 nan 8.280 nan 0.000 0.544 79 D N -1.426 118.957 120.400 -0.028 0.000 2.945 79 D HA -0.211 4.429 4.640 -0.000 0.000 0.225 79 D C -0.047 176.260 176.300 0.012 0.000 1.158 79 D CA 1.669 55.656 54.000 -0.022 0.000 0.805 79 D CB -0.352 40.441 40.800 -0.010 0.000 1.098 79 D HN 0.582 nan 8.370 nan 0.000 0.426 80 K N -0.313 120.113 120.400 0.044 0.000 2.427 80 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 80 K C -2.752 173.889 176.600 0.068 0.000 0.931 80 K CA -1.960 54.365 56.287 0.063 0.000 0.793 80 K CB 2.432 34.990 32.500 0.097 0.000 1.211 80 K HN -0.193 nan 8.250 nan 0.000 0.426 81 P HA 0.056 nan 4.420 nan 0.000 0.268 81 P C -0.813 176.530 177.300 0.073 0.000 1.205 81 P CA -0.045 63.081 63.100 0.044 0.000 0.771 81 P CB 0.523 32.240 31.700 0.029 0.000 0.858 82 M N 3.966 123.623 119.600 0.094 0.000 2.055 82 M HA 0.235 4.715 4.480 -0.000 0.000 0.347 82 M C -0.173 176.153 176.300 0.044 0.000 1.123 82 M CA -0.318 55.033 55.300 0.085 0.000 1.035 82 M CB 0.376 33.061 32.600 0.142 0.000 1.484 82 M HN 0.204 nan 8.290 nan 0.000 0.428 83 R N 5.504 126.007 120.500 0.006 0.000 2.254 83 R HA 0.588 4.927 4.340 -0.000 0.000 0.318 83 R C -1.077 175.196 176.300 -0.046 0.000 1.031 83 R CA -0.236 55.860 56.100 -0.007 0.000 0.905 83 R CB 0.914 31.218 30.300 0.005 0.000 1.050 83 R HN 0.692 nan 8.270 nan 0.000 0.456 84 I N 2.143 122.687 120.570 -0.044 0.000 2.509 84 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 84 I C -0.050 176.026 176.117 -0.070 0.000 1.020 84 I CA -0.732 60.517 61.300 -0.085 0.000 1.088 84 I CB 1.991 39.923 38.000 -0.113 0.000 1.267 84 I HN 0.358 nan 8.210 nan 0.000 0.430 85 Q N 3.127 122.911 119.800 -0.026 0.000 2.484 85 Q HA 0.499 4.839 4.340 -0.000 0.000 0.285 85 Q C -1.562 174.414 176.000 -0.041 0.000 1.097 85 Q CA -1.048 54.742 55.803 -0.021 0.000 0.802 85 Q CB 2.897 31.689 28.738 0.089 0.000 1.444 85 Q HN 0.391 nan 8.270 nan 0.000 0.429 86 Y N 0.402 120.737 120.300 0.059 0.000 2.379 86 Y HA 0.267 4.817 4.550 -0.000 0.000 0.337 86 Y C 0.524 176.475 175.900 0.084 0.000 1.238 86 Y CA -0.160 57.979 58.100 0.065 0.000 1.405 86 Y CB 0.619 39.105 38.460 0.043 0.000 1.310 86 Y HN 0.610 nan 8.280 nan 0.000 0.569 87 A N 3.099 126.111 122.820 0.320 0.000 2.440 87 A HA 0.154 4.474 4.320 -0.000 0.000 0.251 87 A C 0.958 178.637 177.584 0.159 0.000 1.089 87 A CA -0.461 51.733 52.037 0.262 0.000 0.779 87 A CB 0.189 19.383 19.000 0.324 0.000 1.022 87 A HN 0.929 nan 8.150 nan 0.000 0.492 88 K N 0.530 120.986 120.400 0.094 0.000 2.525 88 K HA 0.040 4.360 4.320 -0.000 0.000 0.192 88 K C -0.278 176.344 176.600 0.037 0.000 1.029 88 K CA 0.926 57.237 56.287 0.041 0.000 1.029 88 K CB 0.011 32.506 32.500 -0.009 0.000 0.814 88 K HN 0.821 nan 8.250 nan 0.000 0.503 89 T N -0.283 114.305 114.554 0.058 0.000 2.868 89 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 89 T C -1.145 173.575 174.700 0.035 0.000 1.224 89 T CA -1.027 61.089 62.100 0.026 0.000 1.012 89 T CB 2.143 71.008 68.868 -0.004 0.000 1.221 89 T HN -0.160 nan 8.240 nan 0.000 0.499 90 D N 1.657 122.063 120.400 0.010 0.000 2.256 90 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 90 D C 0.103 176.388 176.300 -0.025 0.000 1.093 90 D CA 0.019 54.022 54.000 0.006 0.000 0.882 90 D CB 1.228 42.022 40.800 -0.010 0.000 1.185 90 D HN 0.343 nan 8.370 nan 0.000 0.437 91 S N 1.207 116.892 115.700 -0.024 0.000 2.579 91 S HA -0.014 4.456 4.470 -0.000 0.000 0.275 91 S C 0.842 175.406 174.600 -0.060 0.000 1.345 91 S CA -0.522 57.639 58.200 -0.064 0.000 1.031 91 S CB 0.794 63.965 63.200 -0.050 0.000 0.892 91 S HN 0.327 nan 8.310 nan 0.000 0.529 92 D N 1.130 121.486 120.400 -0.074 0.000 2.263 92 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 92 D C 1.560 177.832 176.300 -0.047 0.000 0.971 92 D CA 0.778 54.743 54.000 -0.058 0.000 0.867 92 D CB -0.029 40.734 40.800 -0.062 0.000 0.929 92 D HN 0.380 nan 8.370 nan 0.000 0.492 93 I N 0.291 120.834 120.570 -0.045 0.000 2.439 93 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 93 I C 1.938 178.036 176.117 -0.033 0.000 1.139 93 I CA 0.725 62.006 61.300 -0.032 0.000 1.438 93 I CB -0.590 37.396 38.000 -0.023 0.000 1.085 93 I HN 0.078 nan 8.210 nan 0.000 0.427 94 I N 1.261 121.806 120.570 -0.041 0.000 2.480 94 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 94 I C 2.727 178.803 176.117 -0.068 0.000 1.124 94 I CA 0.962 62.222 61.300 -0.068 0.000 1.444 94 I CB -1.324 36.624 38.000 -0.086 0.000 1.098 94 I HN 0.067 nan 8.210 nan 0.000 0.428 95 A N 0.900 123.689 122.820 -0.053 0.000 2.070 95 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 95 A C 2.171 179.732 177.584 -0.039 0.000 1.159 95 A CA 1.286 53.296 52.037 -0.046 0.000 0.656 95 A CB -0.475 18.501 19.000 -0.040 0.000 0.800 95 A HN 0.352 nan 8.150 nan 0.000 0.453 96 K N -1.265 119.113 120.400 -0.036 0.000 2.459 96 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 96 K C 1.488 178.072 176.600 -0.027 0.000 1.030 96 K CA 0.640 56.910 56.287 -0.028 0.000 1.026 96 K CB -0.029 32.457 32.500 -0.024 0.000 0.809 96 K HN 0.547 nan 8.250 nan 0.000 0.504 97 M N -0.127 119.452 119.600 -0.035 0.000 2.718 97 M HA 0.050 4.530 4.480 -0.000 0.000 0.259 97 M C 0.568 176.847 176.300 -0.035 0.000 1.240 97 M CA 0.502 55.783 55.300 -0.033 0.000 1.210 97 M CB 0.276 32.853 32.600 -0.039 0.000 1.281 97 M HN -0.133 nan 8.290 nan 0.000 0.515 98 K N 0.000 120.372 120.400 -0.047 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 98 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543