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 3izr_1_S DATA FIRST_RESID 1 DATA SEQUENCE MGAFRFHQYQ VVGRGLPTPT DEHPKIYRMK LWATNEVRAK SKFWYFLRKL DATA SEQUENCE KKVKKSNGQI LAINEIFEKN PTTIKNYGIW LRYQSRTGYH NMYKEYRDTT DATA SEQUENCE LNGAVEQMYT EMASRHRVRF PCIQIIKTAT VHFKLCKRDN TKQFHKSDIK DATA SEQUENCE FPLVYRKVRP PTRKLKT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.623 32.600 0.037 0.000 1.302 2 G N 0.409 109.249 108.800 0.067 0.000 2.507 2 G HA2 0.579 4.539 3.960 0.000 0.000 0.271 2 G HA3 0.579 4.539 3.960 0.000 0.000 0.271 2 G C 0.249 175.191 174.900 0.070 0.000 1.189 2 G CA -0.004 45.136 45.100 0.067 0.000 0.859 2 G HN 1.189 nan 8.290 nan 0.000 0.542 3 A N 1.332 124.206 122.820 0.090 0.000 1.633 3 A HA 0.050 4.370 4.320 0.000 0.000 0.242 3 A C 0.874 178.470 177.584 0.021 0.000 1.141 3 A CA 1.083 53.193 52.037 0.121 0.000 0.839 3 A CB -1.891 17.145 19.000 0.060 0.000 1.116 3 A HN 2.137 nan 8.150 nan 0.000 0.290 4 F N -0.729 119.268 119.950 0.077 0.000 1.458 4 F HA -0.204 4.323 4.527 0.000 0.000 0.072 4 F C 0.952 176.732 175.800 -0.034 0.000 0.178 4 F CA 1.446 59.491 58.000 0.075 0.000 0.325 4 F CB -0.261 38.674 39.000 -0.109 0.000 0.717 4 F HN 0.407 nan 8.300 nan 0.000 0.666 5 R N -1.607 118.754 120.500 -0.232 0.000 2.709 5 R HA 0.351 4.691 4.340 0.000 0.000 0.200 5 R C -1.444 174.543 176.300 -0.522 0.000 0.974 5 R CA -0.025 55.697 56.100 -0.631 0.000 1.416 5 R CB 0.588 30.586 30.300 -0.505 0.000 1.709 5 R HN 0.707 nan 8.270 nan 0.000 0.546 6 F N 0.274 120.251 119.950 0.044 0.000 3.611 6 F HA 0.070 4.597 4.527 0.000 0.000 0.349 6 F C -1.168 174.755 175.800 0.206 0.000 0.813 6 F CA -1.000 56.998 58.000 -0.004 0.000 1.687 6 F CB -1.222 37.606 39.000 -0.287 0.000 1.943 6 F HN 0.005 nan 8.300 nan 0.000 0.852 7 H N 1.405 120.762 119.070 0.478 0.000 2.610 7 H HA 0.473 5.029 4.556 0.000 0.000 0.336 7 H C 0.029 175.532 175.328 0.292 0.000 1.087 7 H CA -0.602 55.624 56.048 0.296 0.000 1.405 7 H CB 1.120 30.992 29.762 0.185 0.000 1.460 7 H HN 0.395 nan 8.280 nan 0.000 0.538 8 Q N 2.851 122.818 119.800 0.279 0.000 2.279 8 Q HA 0.173 4.513 4.340 0.000 0.000 0.256 8 Q C -1.027 174.965 176.000 -0.013 0.000 0.937 8 Q CA -0.188 55.750 55.803 0.225 0.000 0.933 8 Q CB 0.957 29.812 28.738 0.195 0.000 1.189 8 Q HN 0.588 nan 8.270 nan 0.000 0.417 9 Y N 1.411 121.785 120.300 0.123 0.000 2.342 9 Y HA 0.137 4.687 4.550 0.000 0.000 0.338 9 Y C 0.168 176.116 175.900 0.080 0.000 0.965 9 Y CA -0.527 57.632 58.100 0.098 0.000 1.159 9 Y CB 1.490 39.999 38.460 0.081 0.000 1.157 9 Y HN 0.547 nan 8.280 nan 0.000 0.486 10 Q N 3.488 123.358 119.800 0.117 0.000 2.490 10 Q HA 0.366 4.706 4.340 0.000 0.000 0.226 10 Q C -1.321 174.748 176.000 0.114 0.000 1.132 10 Q CA -0.342 55.511 55.803 0.083 0.000 0.928 10 Q CB 0.369 29.125 28.738 0.030 0.000 1.299 10 Q HN 0.485 nan 8.270 nan 0.000 0.528 11 V N 4.665 124.677 119.914 0.164 0.000 2.370 11 V HA 0.277 4.397 4.120 0.000 0.000 0.279 11 V C -0.128 176.003 176.094 0.062 0.000 1.029 11 V CA -0.682 61.685 62.300 0.111 0.000 0.870 11 V CB 1.500 33.395 31.823 0.120 0.000 0.984 11 V HN 0.532 nan 8.190 nan 0.000 0.451 12 V N 3.275 123.173 119.914 -0.027 0.000 2.439 12 V HA 1.079 5.199 4.120 0.000 0.000 0.282 12 V C 0.411 176.383 176.094 -0.203 0.000 1.039 12 V CA 0.348 62.587 62.300 -0.101 0.000 0.913 12 V CB 0.681 32.450 31.823 -0.090 0.000 0.983 12 V HN 1.010 nan 8.190 nan 0.000 0.460 13 G N 3.983 112.530 108.800 -0.422 0.000 2.500 13 G HA2 0.653 4.613 3.960 0.000 0.000 0.299 13 G HA3 0.653 4.613 3.960 0.000 0.000 0.299 13 G C -0.985 173.541 174.900 -0.624 0.000 1.242 13 G CA -0.701 44.135 45.100 -0.441 0.000 0.859 13 G HN 0.672 nan 8.290 nan 0.000 0.481 14 R N -2.037 118.242 120.500 -0.368 0.000 2.926 14 R HA 0.779 5.119 4.340 0.000 0.000 0.106 14 R C 0.832 177.138 176.300 0.010 0.000 0.788 14 R CA 0.303 56.306 56.100 -0.161 0.000 0.536 14 R CB 0.097 30.361 30.300 -0.061 0.000 0.665 14 R HN 1.888 nan 8.270 nan 0.000 0.348 15 G N 0.184 109.015 108.800 0.051 0.000 2.834 15 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 15 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 15 G C -0.268 174.605 174.900 -0.045 0.000 0.974 15 G CA -0.304 44.839 45.100 0.072 0.000 0.826 15 G HN 0.214 nan 8.290 nan 0.000 0.584 16 L N 1.042 122.215 121.223 -0.084 0.000 4.422 16 L HA -0.078 4.262 4.340 0.000 0.000 0.545 16 L C -1.038 175.720 176.870 -0.187 0.000 1.042 16 L CA 2.301 57.052 54.840 -0.148 0.000 0.533 16 L CB 0.318 42.359 42.059 -0.029 0.000 0.674 16 L HN 0.406 nan 8.230 nan 0.000 1.072 17 P HA 0.161 nan 4.420 nan 0.000 0.535 17 P C -0.894 176.331 177.300 -0.124 0.000 0.579 17 P CA 0.329 63.306 63.100 -0.205 0.000 2.509 17 P CB 1.195 32.718 31.700 -0.294 0.000 1.141 18 T N 0.803 115.295 114.554 -0.104 0.000 2.956 18 T HA 0.387 4.737 4.350 0.000 0.000 0.312 18 T C -2.601 172.136 174.700 0.061 0.000 1.151 18 T CA -0.823 61.273 62.100 -0.007 0.000 1.024 18 T CB 1.388 70.255 68.868 -0.001 0.000 1.140 18 T HN -0.012 nan 8.240 nan 0.000 0.473 19 P HA -0.162 nan 4.420 nan 0.000 0.226 19 P C 0.259 177.588 177.300 0.048 0.000 1.148 19 P CA 1.181 64.312 63.100 0.051 0.000 0.792 19 P CB -0.474 31.244 31.700 0.030 0.000 0.839 20 T N -1.929 112.661 114.554 0.061 0.000 2.940 20 T HA 0.242 4.592 4.350 0.000 0.000 0.288 20 T C 0.872 175.617 174.700 0.076 0.000 1.033 20 T CA -0.644 61.487 62.100 0.052 0.000 1.033 20 T CB 1.519 70.411 68.868 0.040 0.000 1.079 20 T HN -0.295 nan 8.240 nan 0.000 0.496 21 D N 0.814 121.245 120.400 0.052 0.000 2.263 21 D HA -0.010 4.630 4.640 0.000 0.000 0.208 21 D C 0.972 177.312 176.300 0.067 0.000 0.971 21 D CA 0.865 54.891 54.000 0.043 0.000 0.867 21 D CB 0.166 40.981 40.800 0.025 0.000 0.929 21 D HN 0.576 nan 8.370 nan 0.000 0.492 22 E N -0.440 119.813 120.200 0.087 0.000 2.901 22 E HA 0.156 4.506 4.350 0.000 0.000 0.284 22 E C -0.666 176.072 176.600 0.231 0.000 1.473 22 E CA 0.487 56.953 56.400 0.110 0.000 1.292 22 E CB 0.279 30.020 29.700 0.069 0.000 1.013 22 E HN 0.238 nan 8.360 nan 0.000 0.654 23 H N -2.763 116.318 119.070 0.019 0.000 2.796 23 H HA 0.171 4.727 4.556 0.000 0.000 0.258 23 H C -2.601 172.745 175.328 0.030 0.000 1.221 23 H CA -0.399 55.661 56.048 0.021 0.000 1.791 23 H CB 0.154 29.924 29.762 0.012 0.000 1.855 23 H HN 0.398 nan 8.280 nan 0.000 0.487 24 P HA 0.304 nan 4.420 nan 0.000 0.276 24 P C -0.559 176.803 177.300 0.103 0.000 1.244 24 P CA -0.437 62.717 63.100 0.089 0.000 0.801 24 P CB 0.996 32.753 31.700 0.095 0.000 1.006 25 K N 0.509 120.964 120.400 0.091 0.000 2.416 25 K HA 0.516 4.836 4.320 0.000 0.000 0.244 25 K C -0.084 176.532 176.600 0.027 0.000 1.044 25 K CA -0.902 55.421 56.287 0.061 0.000 0.972 25 K CB 0.365 32.904 32.500 0.064 0.000 1.286 25 K HN 0.280 nan 8.250 nan 0.000 0.500 26 I N 1.575 122.143 120.570 -0.003 0.000 2.474 26 I HA 0.179 4.349 4.170 0.000 0.000 0.287 26 I C -1.076 175.023 176.117 -0.031 0.000 1.048 26 I CA 0.033 61.278 61.300 -0.092 0.000 1.383 26 I CB 0.055 38.016 38.000 -0.066 0.000 1.412 26 I HN 0.478 nan 8.210 nan 0.000 0.531 27 Y N 4.671 125.021 120.300 0.083 0.000 2.634 27 Y HA 0.860 5.410 4.550 0.000 0.000 0.340 27 Y C -0.776 175.136 175.900 0.020 0.000 1.058 27 Y CA -1.403 56.748 58.100 0.085 0.000 1.081 27 Y CB 1.042 39.619 38.460 0.196 0.000 1.295 27 Y HN 0.484 nan 8.280 nan 0.000 0.487 28 R N 1.648 122.295 120.500 0.246 0.000 2.686 28 R HA 0.621 4.961 4.340 0.000 0.000 0.286 28 R C -1.423 174.880 176.300 0.006 0.000 0.969 28 R CA -0.796 55.401 56.100 0.161 0.000 0.898 28 R CB 1.885 32.209 30.300 0.042 0.000 1.183 28 R HN 0.766 nan 8.270 nan 0.000 0.456 29 M N 2.059 121.472 119.600 -0.311 0.000 2.327 29 M HA 0.383 4.863 4.480 0.000 0.000 0.298 29 M C -1.248 174.855 176.300 -0.327 0.000 1.065 29 M CA -0.710 54.303 55.300 -0.479 0.000 0.916 29 M CB 2.016 34.039 32.600 -0.962 0.000 1.630 29 M HN 0.419 nan 8.290 nan 0.000 0.442 30 K N 4.876 125.175 120.400 -0.169 0.000 2.234 30 K HA 0.662 4.982 4.320 0.000 0.000 0.277 30 K C -1.294 175.250 176.600 -0.093 0.000 1.038 30 K CA -0.477 55.773 56.287 -0.062 0.000 0.888 30 K CB 0.746 33.238 32.500 -0.014 0.000 1.091 30 K HN 0.684 nan 8.250 nan 0.000 0.467 31 L N 1.610 122.817 121.223 -0.026 0.000 2.362 31 L HA 0.714 5.054 4.340 0.000 0.000 0.271 31 L C -0.857 176.104 176.870 0.152 0.000 1.002 31 L CA -1.088 53.728 54.840 -0.038 0.000 0.818 31 L CB 0.873 42.873 42.059 -0.098 0.000 1.298 31 L HN 0.456 nan 8.230 nan 0.000 0.420 32 W N 2.642 123.918 121.300 -0.039 0.000 2.338 32 W HA 0.925 5.585 4.660 -0.000 0.000 0.307 32 W C -0.638 175.694 176.519 -0.311 0.000 1.167 32 W CA -1.478 55.879 57.345 0.020 0.000 1.208 32 W CB -0.079 29.462 29.460 0.135 0.000 1.228 32 W HN 0.939 nan 8.180 nan 0.000 0.499 33 A N 2.681 125.559 122.820 0.096 0.000 2.515 33 A HA 0.710 5.030 4.320 0.000 0.000 0.299 33 A C 0.153 177.724 177.584 -0.022 0.000 1.179 33 A CA -0.418 51.395 52.037 -0.374 0.000 0.656 33 A CB 0.911 19.669 19.000 -0.402 0.000 1.306 33 A HN 0.482 nan 8.150 nan 0.000 0.459 34 T N 0.846 115.249 114.554 -0.252 0.000 3.040 34 T HA 0.308 4.658 4.350 0.000 0.000 0.250 34 T C 0.436 174.965 174.700 -0.284 0.000 1.058 34 T CA 0.647 62.571 62.100 -0.294 0.000 0.988 34 T CB -0.405 68.148 68.868 -0.524 0.000 0.993 34 T HN 0.792 nan 8.240 nan 0.000 0.519 35 N N 0.029 118.450 118.700 -0.466 0.000 3.375 35 N HA -0.145 4.595 4.740 0.000 0.000 0.256 35 N C -0.231 175.010 175.510 -0.449 0.000 1.189 35 N CA -0.127 52.714 53.050 -0.348 0.000 0.662 35 N CB -0.380 38.089 38.487 -0.030 0.000 1.679 35 N HN -0.067 nan 8.380 nan 0.000 0.291 36 E N 1.188 121.249 120.200 -0.231 0.000 2.150 36 E HA -0.025 4.325 4.350 0.000 0.000 0.193 36 E C 1.677 178.173 176.600 -0.174 0.000 0.985 36 E CA 1.708 58.001 56.400 -0.177 0.000 0.814 36 E CB -0.168 29.492 29.700 -0.065 0.000 0.752 36 E HN 0.383 nan 8.360 nan 0.000 0.466 37 V N 1.846 121.666 119.914 -0.157 0.000 2.324 37 V HA -0.262 3.858 4.120 0.000 0.000 0.250 37 V C 2.674 178.673 176.094 -0.158 0.000 1.060 37 V CA 1.935 64.160 62.300 -0.125 0.000 1.042 37 V CB -0.555 31.201 31.823 -0.112 0.000 0.650 37 V HN 0.202 nan 8.190 nan 0.000 0.450 38 R N -0.303 120.054 120.500 -0.239 0.000 2.115 38 R HA 0.012 4.352 4.340 0.000 0.000 0.226 38 R C 2.420 178.572 176.300 -0.246 0.000 1.100 38 R CA 1.306 57.254 56.100 -0.255 0.000 0.980 38 R CB -0.729 29.364 30.300 -0.345 0.000 0.875 38 R HN 0.552 nan 8.270 nan 0.000 0.445 39 A N 1.427 124.094 122.820 -0.255 0.000 1.883 39 A HA -0.201 4.119 4.320 0.000 0.000 0.217 39 A C 2.138 179.629 177.584 -0.155 0.000 1.186 39 A CA 1.469 53.416 52.037 -0.149 0.000 0.624 39 A CB -0.342 18.595 19.000 -0.105 0.000 0.822 39 A HN 0.187 nan 8.150 nan 0.000 0.444 40 K N 0.002 120.274 120.400 -0.213 0.000 2.026 40 K HA -0.135 4.185 4.320 0.000 0.000 0.208 40 K C 2.450 178.530 176.600 -0.865 0.000 1.048 40 K CA 1.651 57.700 56.287 -0.396 0.000 0.929 40 K CB -0.189 32.262 32.500 -0.082 0.000 0.713 40 K HN 0.688 nan 8.250 nan 0.000 0.439 41 S N 1.091 116.566 115.700 -0.374 0.000 2.382 41 S HA -0.157 4.313 4.470 0.000 0.000 0.228 41 S C 1.866 176.350 174.600 -0.193 0.000 1.027 41 S CA 1.190 59.271 58.200 -0.198 0.000 0.991 41 S CB -0.186 62.979 63.200 -0.058 0.000 0.823 41 S HN 0.115 nan 8.310 nan 0.000 0.469 42 K N 1.158 121.407 120.400 -0.251 0.000 2.097 42 K HA 0.118 4.438 4.320 0.000 0.000 0.206 42 K C 1.542 177.829 176.600 -0.522 0.000 1.049 42 K CA 1.150 57.276 56.287 -0.269 0.000 0.933 42 K CB -0.799 31.541 32.500 -0.267 0.000 0.717 42 K HN 0.397 nan 8.250 nan 0.000 0.442 43 F N -0.607 119.116 119.950 -0.378 0.000 2.113 43 F HA -0.183 4.344 4.527 0.000 0.000 0.297 43 F C 1.894 177.432 175.800 -0.436 0.000 1.103 43 F CA 1.342 59.081 58.000 -0.435 0.000 1.248 43 F CB -0.300 38.338 39.000 -0.603 0.000 0.999 43 F HN 0.135 nan 8.300 nan 0.000 0.475 44 W N -1.053 120.312 121.300 0.109 0.000 2.363 44 W HA -0.248 4.412 4.660 0.000 0.000 0.296 44 W C 2.441 178.983 176.519 0.038 0.000 1.212 44 W CA 1.113 58.498 57.345 0.067 0.000 1.260 44 W CB -1.761 27.743 29.460 0.073 0.000 1.131 44 W HN 0.172 nan 8.180 nan 0.000 0.530 45 Y N 0.258 120.520 120.300 -0.063 0.000 2.200 45 Y HA -0.251 4.299 4.550 0.000 0.000 0.290 45 Y C 2.539 178.347 175.900 -0.152 0.000 1.137 45 Y CA 1.686 59.727 58.100 -0.099 0.000 1.163 45 Y CB -1.334 37.060 38.460 -0.110 0.000 0.988 45 Y HN -0.115 nan 8.280 nan 0.000 0.518 46 F N 0.279 119.864 119.950 -0.609 0.000 2.102 46 F HA -0.224 4.303 4.527 0.000 0.000 0.298 46 F C 1.865 177.412 175.800 -0.422 0.000 1.105 46 F CA 1.942 59.549 58.000 -0.655 0.000 1.239 46 F CB -0.477 38.056 39.000 -0.779 0.000 0.991 46 F HN 0.058 nan 8.300 nan 0.000 0.474 47 L N 0.018 120.980 121.223 -0.436 0.000 2.083 47 L HA -0.185 4.155 4.340 0.000 0.000 0.209 47 L C 2.742 179.466 176.870 -0.243 0.000 1.083 47 L CA 1.156 55.812 54.840 -0.307 0.000 0.752 47 L CB -0.797 41.294 42.059 0.053 0.000 0.899 47 L HN 0.101 nan 8.230 nan 0.000 0.433 48 R N 0.983 121.393 120.500 -0.151 0.000 2.075 48 R HA -0.161 4.179 4.340 0.000 0.000 0.232 48 R C 2.172 178.334 176.300 -0.230 0.000 1.126 48 R CA 1.677 57.710 56.100 -0.112 0.000 0.963 48 R CB -0.163 30.133 30.300 -0.007 0.000 0.858 48 R HN 0.321 nan 8.270 nan 0.000 0.435 49 K N 0.012 120.183 120.400 -0.380 0.000 1.980 49 K HA -0.094 4.226 4.320 0.000 0.000 0.208 49 K C 2.367 178.738 176.600 -0.382 0.000 1.043 49 K CA 1.169 57.211 56.287 -0.408 0.000 0.938 49 K CB -0.206 31.914 32.500 -0.635 0.000 0.724 49 K HN 0.118 nan 8.250 nan 0.000 0.438 50 L N 0.565 121.456 121.223 -0.553 0.000 1.993 50 L HA -0.118 4.222 4.340 0.000 0.000 0.206 50 L C 2.559 179.231 176.870 -0.330 0.000 1.074 50 L CA 1.331 55.903 54.840 -0.447 0.000 0.746 50 L CB -0.095 41.634 42.059 -0.551 0.000 0.896 50 L HN 0.110 nan 8.230 nan 0.000 0.435 51 K N -0.476 119.696 120.400 -0.381 0.000 2.335 51 K HA 0.041 4.361 4.320 0.000 0.000 0.195 51 K C -0.140 176.375 176.600 -0.141 0.000 1.058 51 K CA -0.013 56.146 56.287 -0.213 0.000 0.988 51 K CB 0.574 32.967 32.500 -0.179 0.000 0.880 51 K HN 0.069 nan 8.250 nan 0.000 0.513 52 K N 0.764 121.069 120.400 -0.158 0.000 7.323 52 K HA -0.173 4.147 4.320 0.000 0.000 0.689 52 K C -0.233 176.338 176.600 -0.049 0.000 2.565 52 K CA 0.496 56.729 56.287 -0.089 0.000 1.883 52 K CB -0.407 32.057 32.500 -0.060 0.000 1.982 52 K HN -0.035 nan 8.250 nan 0.000 0.295 53 V N 2.834 122.740 119.914 -0.013 0.000 3.889 53 V HA 0.340 4.460 4.120 0.000 0.000 0.184 53 V C 0.486 176.596 176.094 0.026 0.000 1.311 53 V CA 1.668 63.983 62.300 0.024 0.000 1.277 53 V CB 0.598 32.460 31.823 0.065 0.000 1.364 53 V HN 0.985 nan 8.190 nan 0.000 0.567 54 K N -1.133 119.294 120.400 0.045 0.000 5.780 54 K HA 0.041 4.361 4.320 0.000 0.000 0.790 54 K C -0.334 176.280 176.600 0.023 0.000 0.880 54 K CA 0.638 56.931 56.287 0.011 0.000 1.097 54 K CB -0.411 32.087 32.500 -0.002 0.000 2.124 54 K HN 0.177 nan 8.250 nan 0.000 1.078 55 K N -0.946 119.391 120.400 -0.104 0.000 2.412 55 K HA 0.380 4.700 4.320 0.000 0.000 0.201 55 K C 1.562 178.089 176.600 -0.122 0.000 1.275 55 K CA 0.932 57.005 56.287 -0.356 0.000 0.910 55 K CB -0.364 31.566 32.500 -0.951 0.000 1.346 55 K HN 0.160 nan 8.250 nan 0.000 0.490 56 S N 0.660 116.288 115.700 -0.119 0.000 2.447 56 S HA 0.059 4.529 4.470 0.000 0.000 0.233 56 S C 0.942 175.558 174.600 0.027 0.000 1.006 56 S CA 1.003 59.177 58.200 -0.044 0.000 0.957 56 S CB -0.597 62.566 63.200 -0.062 0.000 0.773 56 S HN 0.475 nan 8.310 nan 0.000 0.507 57 N N 0.313 119.044 118.700 0.050 0.000 2.322 57 N HA 0.133 4.873 4.740 0.000 0.000 0.194 57 N C 0.361 175.953 175.510 0.136 0.000 1.126 57 N CA -0.221 52.865 53.050 0.061 0.000 0.845 57 N CB 0.498 39.007 38.487 0.035 0.000 0.976 57 N HN 0.215 nan 8.380 nan 0.000 0.475 58 G N 0.793 109.727 108.800 0.223 0.000 2.319 58 G HA2 0.312 4.272 3.960 0.000 0.000 0.308 58 G HA3 0.312 4.272 3.960 0.000 0.000 0.308 58 G C -0.792 174.256 174.900 0.248 0.000 1.117 58 G CA -0.105 45.179 45.100 0.308 0.000 0.903 58 G HN 0.012 nan 8.290 nan 0.000 0.436 59 Q N 1.788 121.694 119.800 0.176 0.000 2.353 59 Q HA 0.567 4.907 4.340 0.000 0.000 0.268 59 Q C -1.049 174.980 176.000 0.049 0.000 1.045 59 Q CA -0.802 55.062 55.803 0.102 0.000 0.811 59 Q CB 1.939 30.706 28.738 0.049 0.000 1.305 59 Q HN 0.581 nan 8.270 nan 0.000 0.447 60 I N 5.850 126.411 120.570 -0.014 0.000 2.312 60 I HA 0.218 4.388 4.170 0.000 0.000 0.290 60 I C 0.057 176.125 176.117 -0.082 0.000 1.008 60 I CA -0.411 60.818 61.300 -0.118 0.000 1.226 60 I CB 0.770 38.657 38.000 -0.188 0.000 1.371 60 I HN 0.974 nan 8.210 nan 0.000 0.468 61 L N 8.552 129.714 121.223 -0.102 0.000 2.023 61 L HA 0.315 4.655 4.340 0.000 0.000 0.205 61 L C 0.611 177.453 176.870 -0.046 0.000 1.073 61 L CA 1.294 56.093 54.840 -0.068 0.000 0.745 61 L CB 0.034 42.044 42.059 -0.082 0.000 0.900 61 L HN 0.764 nan 8.230 nan 0.000 0.435 62 A N -1.023 121.766 122.820 -0.051 0.000 2.586 62 A HA 0.639 4.959 4.320 0.000 0.000 0.290 62 A C -1.497 176.083 177.584 -0.007 0.000 1.086 62 A CA -0.596 51.428 52.037 -0.021 0.000 0.665 62 A CB 0.938 19.932 19.000 -0.011 0.000 1.279 62 A HN 0.110 nan 8.150 nan 0.000 0.423 63 I N 0.898 121.487 120.570 0.031 0.000 2.533 63 I HA 0.389 4.559 4.170 0.000 0.000 0.290 63 I C -1.008 175.146 176.117 0.063 0.000 1.056 63 I CA -0.560 60.792 61.300 0.087 0.000 1.057 63 I CB 2.468 40.554 38.000 0.142 0.000 1.240 63 I HN 0.714 nan 8.210 nan 0.000 0.423 64 N N 4.694 123.419 118.700 0.042 0.000 2.249 64 N HA 0.385 5.125 4.740 0.000 0.000 0.296 64 N C -0.918 174.548 175.510 -0.074 0.000 1.051 64 N CA -0.958 52.091 53.050 -0.002 0.000 0.815 64 N CB 1.927 40.414 38.487 -0.001 0.000 1.487 64 N HN 0.518 nan 8.380 nan 0.000 0.475 65 E N 1.437 121.541 120.200 -0.159 0.000 4.126 65 E HA 0.538 4.888 4.350 0.000 0.000 0.314 65 E C -0.171 176.363 176.600 -0.111 0.000 1.438 65 E CA -0.561 55.660 56.400 -0.300 0.000 1.682 65 E CB 0.793 30.280 29.700 -0.355 0.000 1.454 65 E HN 0.544 nan 8.360 nan 0.000 0.810 66 I N -2.485 118.048 120.570 -0.062 0.000 2.743 66 I HA 0.532 4.702 4.170 0.000 0.000 0.292 66 I C -1.467 174.696 176.117 0.077 0.000 1.343 66 I CA -1.124 60.191 61.300 0.024 0.000 1.038 66 I CB 1.752 39.762 38.000 0.017 0.000 1.311 66 I HN 0.343 nan 8.210 nan 0.000 0.426 67 F N 3.149 123.048 119.950 -0.085 0.000 2.578 67 F HA 0.540 5.067 4.527 0.000 0.000 0.311 67 F C 0.174 175.936 175.800 -0.063 0.000 1.094 67 F CA -1.168 56.775 58.000 -0.095 0.000 0.923 67 F CB 2.016 40.975 39.000 -0.069 0.000 1.230 67 F HN 0.708 nan 8.300 nan 0.000 0.450 68 E N 3.437 123.191 120.200 -0.744 0.000 3.298 68 E HA -0.084 4.266 4.350 0.000 0.000 0.224 68 E C -1.181 175.265 176.600 -0.256 0.000 1.033 68 E CA 0.934 57.088 56.400 -0.411 0.000 0.929 68 E CB -0.282 29.172 29.700 -0.410 0.000 0.920 68 E HN 0.381 nan 8.360 nan 0.000 0.564 69 K N 3.310 123.640 120.400 -0.117 0.000 2.483 69 K HA 0.356 4.676 4.320 0.000 0.000 0.256 69 K C -0.443 176.153 176.600 -0.007 0.000 0.961 69 K CA -0.420 55.834 56.287 -0.056 0.000 0.873 69 K CB 0.230 32.721 32.500 -0.016 0.000 1.107 69 K HN 0.550 nan 8.250 nan 0.000 0.432 70 N N 3.012 121.711 118.700 -0.002 0.000 2.984 70 N HA -0.117 4.623 4.740 0.000 0.000 0.199 70 N C -2.193 173.295 175.510 -0.036 0.000 0.934 70 N CA 0.596 53.654 53.050 0.012 0.000 1.043 70 N CB -0.877 37.644 38.487 0.056 0.000 1.015 70 N HN 0.457 nan 8.380 nan 0.000 0.557 71 P HA -0.292 nan 4.420 nan 0.000 0.014 71 P C 1.004 178.268 177.300 -0.059 0.000 0.570 71 P CA 2.594 65.640 63.100 -0.090 0.000 1.034 71 P CB -1.551 30.111 31.700 -0.062 0.000 1.908 72 T N -6.327 108.196 114.554 -0.050 0.000 13.029 72 T HA -0.331 4.019 4.350 0.000 0.000 0.417 72 T C 0.932 175.631 174.700 -0.003 0.000 1.457 72 T CA 2.458 64.542 62.100 -0.027 0.000 2.388 72 T CB -2.849 66.001 68.868 -0.030 0.000 2.799 72 T HN 0.605 nan 8.240 nan 0.000 0.661 73 T N 1.425 115.976 114.554 -0.005 0.000 2.645 73 T HA 0.359 4.710 4.350 0.000 0.000 0.416 73 T C 0.480 175.202 174.700 0.035 0.000 1.056 73 T CA 0.509 62.611 62.100 0.002 0.000 1.110 73 T CB -0.087 68.775 68.868 -0.009 0.000 1.107 73 T HN 0.978 nan 8.240 nan 0.000 0.532 74 I N 0.350 120.933 120.570 0.022 0.000 2.785 74 I HA 0.793 4.963 4.170 0.000 0.000 0.302 74 I C -0.404 175.699 176.117 -0.023 0.000 1.069 74 I CA -0.654 60.655 61.300 0.016 0.000 1.045 74 I CB 2.224 40.209 38.000 -0.025 0.000 1.236 74 I HN 0.985 nan 8.210 nan 0.000 0.429 75 K N 2.949 123.269 120.400 -0.133 0.000 2.607 75 K HA 0.437 4.758 4.320 0.000 0.000 0.287 75 K C -1.818 174.333 176.600 -0.748 0.000 0.996 75 K CA -0.723 55.309 56.287 -0.425 0.000 0.876 75 K CB 1.050 33.279 32.500 -0.453 0.000 1.496 75 K HN 0.513 nan 8.250 nan 0.000 0.415 76 N N 2.358 120.724 118.700 -0.556 0.000 3.083 76 N HA 0.210 4.950 4.740 0.000 0.000 0.260 76 N C -1.061 174.117 175.510 -0.553 0.000 1.163 76 N CA -0.555 52.244 53.050 -0.419 0.000 1.060 76 N CB -0.107 38.286 38.487 -0.156 0.000 1.345 76 N HN 0.287 nan 8.380 nan 0.000 0.515 77 Y N 0.822 120.956 120.300 -0.277 0.000 2.804 77 Y HA 0.007 4.557 4.550 0.000 0.000 0.338 77 Y C 1.694 177.379 175.900 -0.358 0.000 1.252 77 Y CA -0.500 57.431 58.100 -0.283 0.000 1.576 77 Y CB -0.072 38.298 38.460 -0.150 0.000 1.223 77 Y HN 0.386 nan 8.280 nan 0.000 0.536 78 G N 5.242 114.046 108.800 0.007 0.000 2.356 78 G HA2 0.316 4.276 3.960 0.000 0.000 0.273 78 G HA3 0.316 4.276 3.960 0.000 0.000 0.273 78 G C -0.500 174.479 174.900 0.133 0.000 1.213 78 G CA -0.370 44.856 45.100 0.209 0.000 0.955 78 G HN 0.553 nan 8.290 nan 0.000 0.454 79 I N 3.225 123.770 120.570 -0.042 0.000 2.474 79 I HA 0.452 4.622 4.170 0.000 0.000 0.294 79 I C -1.353 174.440 176.117 -0.540 0.000 1.005 79 I CA -1.259 59.978 61.300 -0.105 0.000 1.113 79 I CB 1.907 40.067 38.000 0.268 0.000 1.289 79 I HN 0.563 nan 8.210 nan 0.000 0.436 80 W N 9.121 130.031 121.300 -0.650 0.000 2.429 80 W HA 0.574 5.234 4.660 0.000 0.000 0.314 80 W C -1.640 174.729 176.519 -0.250 0.000 1.062 80 W CA -0.766 56.239 57.345 -0.567 0.000 1.211 80 W CB 0.992 30.267 29.460 -0.307 0.000 1.305 80 W HN 0.275 nan 8.180 nan 0.000 0.476 81 L N 6.531 127.603 121.223 -0.252 0.000 2.465 81 L HA 0.648 4.988 4.340 0.000 0.000 0.257 81 L C -1.493 175.205 176.870 -0.286 0.000 0.988 81 L CA -0.797 53.931 54.840 -0.186 0.000 0.827 81 L CB 2.315 44.348 42.059 -0.044 0.000 1.397 81 L HN 0.561 nan 8.230 nan 0.000 0.410 82 R N 3.413 123.804 120.500 -0.182 0.000 2.532 82 R HA 0.582 4.923 4.340 0.000 0.000 0.297 82 R C -1.711 174.614 176.300 0.043 0.000 0.984 82 R CA -0.512 55.501 56.100 -0.145 0.000 0.884 82 R CB 2.214 32.475 30.300 -0.066 0.000 1.182 82 R HN 0.600 nan 8.270 nan 0.000 0.442 83 Y N -0.422 120.020 120.300 0.236 0.000 2.409 83 Y HA 0.403 4.953 4.550 0.000 0.000 0.343 83 Y C -0.418 175.547 175.900 0.109 0.000 0.973 83 Y CA -1.211 57.006 58.100 0.194 0.000 1.064 83 Y CB 1.368 39.920 38.460 0.152 0.000 1.207 83 Y HN 0.377 nan 8.280 nan 0.000 0.452 84 Q N 3.288 123.135 119.800 0.079 0.000 2.390 84 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 84 Q C -1.193 174.800 176.000 -0.013 0.000 0.996 84 Q CA -0.361 55.279 55.803 -0.272 0.000 0.899 84 Q CB 0.760 29.071 28.738 -0.712 0.000 1.216 84 Q HN 0.905 nan 8.270 nan 0.000 0.465 85 S N 2.815 118.582 115.700 0.113 0.000 2.536 85 S HA 0.384 4.854 4.470 0.000 0.000 0.271 85 S C -0.146 174.522 174.600 0.113 0.000 1.134 85 S CA -1.020 57.213 58.200 0.054 0.000 0.897 85 S CB 1.727 64.931 63.200 0.007 0.000 1.094 85 S HN 0.904 nan 8.310 nan 0.000 0.473 86 R N -0.184 120.342 120.500 0.043 0.000 3.782 86 R HA -0.271 4.069 4.340 0.000 0.000 0.276 86 R C 0.431 176.766 176.300 0.058 0.000 1.178 86 R CA 1.743 57.871 56.100 0.047 0.000 0.783 86 R CB -1.751 28.583 30.300 0.057 0.000 1.146 86 R HN 1.087 nan 8.270 nan 0.000 0.507 87 T N -5.136 109.440 114.554 0.036 0.000 2.554 87 T HA 0.324 4.674 4.350 0.000 0.000 0.230 87 T C 0.211 174.864 174.700 -0.079 0.000 1.907 87 T CA 0.176 62.265 62.100 -0.018 0.000 0.936 87 T CB -0.303 68.541 68.868 -0.041 0.000 2.254 87 T HN 0.275 nan 8.240 nan 0.000 0.375 88 G N -0.336 108.387 108.800 -0.127 0.000 2.849 88 G HA2 0.605 4.565 3.960 0.000 0.000 0.174 88 G HA3 0.605 4.565 3.960 0.000 0.000 0.174 88 G C -1.337 173.416 174.900 -0.246 0.000 1.370 88 G CA -0.453 44.548 45.100 -0.164 0.000 1.040 88 G HN 0.571 nan 8.290 nan 0.000 0.582 89 Y N -0.276 120.006 120.300 -0.030 0.000 2.330 89 Y HA 0.523 5.073 4.550 0.000 0.000 0.336 89 Y C -0.086 175.789 175.900 -0.042 0.000 1.036 89 Y CA -0.253 57.862 58.100 0.026 0.000 1.125 89 Y CB 1.707 40.159 38.460 -0.013 0.000 1.194 89 Y HN 0.373 nan 8.280 nan 0.000 0.469 90 H N 1.241 120.305 119.070 -0.009 0.000 2.524 90 H HA 0.355 4.911 4.556 0.000 0.000 0.353 90 H C -0.517 174.617 175.328 -0.324 0.000 1.136 90 H CA -1.072 54.915 56.048 -0.102 0.000 1.193 90 H CB 0.970 30.729 29.762 -0.005 0.000 1.558 90 H HN 0.602 nan 8.280 nan 0.000 0.515 91 N N 2.486 121.152 118.700 -0.058 0.000 2.467 91 N HA 0.236 4.976 4.740 0.000 0.000 0.262 91 N C -0.639 174.774 175.510 -0.162 0.000 1.234 91 N CA -0.073 52.910 53.050 -0.111 0.000 0.952 91 N CB 1.530 40.087 38.487 0.117 0.000 1.158 91 N HN 0.488 nan 8.380 nan 0.000 0.463 92 M N 1.441 120.972 119.600 -0.115 0.000 2.413 92 M HA 0.236 4.716 4.480 0.000 0.000 0.287 92 M C -2.190 174.218 176.300 0.181 0.000 1.186 92 M CA -0.741 54.566 55.300 0.011 0.000 0.927 92 M CB 2.210 34.756 32.600 -0.090 0.000 1.715 92 M HN 0.601 nan 8.290 nan 0.000 0.478 93 Y N 4.073 124.493 120.300 0.200 0.000 2.388 93 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 93 Y C -1.008 174.999 175.900 0.179 0.000 0.963 93 Y CA -0.518 57.713 58.100 0.219 0.000 1.240 93 Y CB 0.899 39.429 38.460 0.117 0.000 1.118 93 Y HN 0.473 nan 8.280 nan 0.000 0.484 94 K N 5.526 126.040 120.400 0.189 0.000 2.265 94 K HA 0.203 4.523 4.320 0.000 0.000 0.267 94 K C -1.142 175.659 176.600 0.335 0.000 0.994 94 K CA -0.569 55.909 56.287 0.318 0.000 0.860 94 K CB 1.694 34.440 32.500 0.409 0.000 1.099 94 K HN 0.736 nan 8.250 nan 0.000 0.448 95 E N 4.154 124.533 120.200 0.298 0.000 2.155 95 E HA 0.217 4.567 4.350 0.000 0.000 0.264 95 E C -1.493 175.146 176.600 0.065 0.000 0.886 95 E CA -0.696 55.773 56.400 0.115 0.000 0.752 95 E CB 0.706 30.492 29.700 0.143 0.000 1.133 95 E HN 0.421 nan 8.360 nan 0.000 0.414 96 Y N 1.403 121.800 120.300 0.162 0.000 2.576 96 Y HA 0.582 5.132 4.550 0.000 0.000 0.346 96 Y C -0.567 175.405 175.900 0.120 0.000 1.018 96 Y CA -1.509 56.678 58.100 0.146 0.000 1.050 96 Y CB 0.805 39.362 38.460 0.160 0.000 1.280 96 Y HN 0.193 nan 8.280 nan 0.000 0.474 97 R N 2.278 122.927 120.500 0.249 0.000 2.298 97 R HA 0.339 4.679 4.340 0.000 0.000 0.310 97 R C -1.551 174.899 176.300 0.250 0.000 1.068 97 R CA 0.113 56.307 56.100 0.157 0.000 0.957 97 R CB 0.837 31.225 30.300 0.147 0.000 1.003 97 R HN 1.044 nan 8.270 nan 0.000 0.454 98 D N -0.001 120.505 120.400 0.177 0.000 2.596 98 D HA 0.230 4.870 4.640 0.000 0.000 0.262 98 D C 0.592 176.988 176.300 0.159 0.000 1.210 98 D CA -0.384 53.770 54.000 0.256 0.000 0.873 98 D CB 1.645 42.751 40.800 0.510 0.000 1.408 98 D HN 0.264 nan 8.370 nan 0.000 0.441 99 T N -0.509 114.145 114.554 0.167 0.000 2.588 99 T HA 0.075 4.426 4.350 0.000 0.000 0.261 99 T C 0.737 175.595 174.700 0.264 0.000 1.069 99 T CA 1.356 63.535 62.100 0.132 0.000 1.172 99 T CB -0.253 68.664 68.868 0.082 0.000 0.863 99 T HN 0.437 nan 8.240 nan 0.000 0.408 100 T N -1.400 113.367 114.554 0.355 0.000 2.677 100 T HA 0.361 4.711 4.350 0.000 0.000 0.305 100 T C -0.025 174.616 174.700 -0.098 0.000 1.569 100 T CA -0.837 61.396 62.100 0.222 0.000 0.984 100 T CB 0.437 69.371 68.868 0.109 0.000 1.629 100 T HN -0.141 nan 8.240 nan 0.000 0.494 101 L N 1.218 122.279 121.223 -0.271 0.000 2.042 101 L HA 0.077 4.417 4.340 0.000 0.000 0.210 101 L C 1.093 177.914 176.870 -0.081 0.000 1.076 101 L CA 1.653 56.378 54.840 -0.191 0.000 0.749 101 L CB -1.421 40.638 42.059 0.000 0.000 0.893 101 L HN 0.577 nan 8.230 nan 0.000 0.432 102 N N 0.843 119.526 118.700 -0.030 0.000 2.406 102 N HA 0.287 5.027 4.740 0.000 0.000 0.269 102 N C 1.196 176.651 175.510 -0.091 0.000 1.210 102 N CA 1.038 54.049 53.050 -0.065 0.000 0.966 102 N CB 0.720 39.212 38.487 0.009 0.000 1.293 102 N HN 0.428 nan 8.380 nan 0.000 0.491 103 G N 0.937 109.643 108.800 -0.157 0.000 3.033 103 G HA2 -0.233 3.727 3.960 0.000 0.000 0.196 103 G HA3 -0.233 3.727 3.960 0.000 0.000 0.196 103 G C 1.009 175.872 174.900 -0.062 0.000 1.078 103 G CA 0.273 45.321 45.100 -0.086 0.000 0.805 103 G HN 0.609 nan 8.290 nan 0.000 0.472 104 A N 0.805 123.634 122.820 0.014 0.000 1.902 104 A HA 0.242 4.562 4.320 0.000 0.000 0.217 104 A C 2.609 180.118 177.584 -0.125 0.000 1.181 104 A CA 3.188 55.324 52.037 0.165 0.000 0.623 104 A CB -0.710 18.452 19.000 0.270 0.000 0.818 104 A HN 1.150 nan 8.150 nan 0.000 0.443 105 V N -0.031 119.588 119.914 -0.492 0.000 2.295 105 V HA -0.281 3.839 4.120 0.000 0.000 0.246 105 V C 2.495 178.275 176.094 -0.524 0.000 1.049 105 V CA 2.340 64.146 62.300 -0.824 0.000 1.024 105 V CB -0.957 30.082 31.823 -1.306 0.000 0.648 105 V HN 0.782 nan 8.190 nan 0.000 0.447 106 E N -0.203 119.796 120.200 -0.336 0.000 2.072 106 E HA -0.258 4.092 4.350 0.000 0.000 0.191 106 E C 2.357 178.897 176.600 -0.100 0.000 0.985 106 E CA 1.304 57.624 56.400 -0.134 0.000 0.801 106 E CB -0.127 29.462 29.700 -0.185 0.000 0.750 106 E HN 0.625 nan 8.360 nan 0.000 0.452 107 Q N -0.739 118.954 119.800 -0.178 0.000 2.119 107 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 107 Q C 2.058 177.910 176.000 -0.247 0.000 0.972 107 Q CA 1.027 56.701 55.803 -0.215 0.000 0.847 107 Q CB 0.102 28.669 28.738 -0.284 0.000 0.903 107 Q HN 0.358 nan 8.270 nan 0.000 0.433 108 M N -0.911 118.530 119.600 -0.265 0.000 2.099 108 M HA -0.149 4.331 4.480 0.000 0.000 0.262 108 M C 1.814 178.165 176.300 0.085 0.000 1.067 108 M CA 1.450 56.698 55.300 -0.087 0.000 1.124 108 M CB -1.132 31.464 32.600 -0.007 0.000 1.353 108 M HN 0.181 nan 8.290 nan 0.000 0.410 109 Y N 0.331 120.618 120.300 -0.021 0.000 2.145 109 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 109 Y C 2.907 178.790 175.900 -0.027 0.000 1.145 109 Y CA 1.838 59.939 58.100 0.002 0.000 1.148 109 Y CB -1.453 36.980 38.460 -0.045 0.000 0.981 109 Y HN 0.281 nan 8.280 nan 0.000 0.507 110 T N -0.576 114.034 114.554 0.094 0.000 2.708 110 T HA -0.189 4.161 4.350 0.000 0.000 0.266 110 T C 1.749 176.415 174.700 -0.057 0.000 1.037 110 T CA 1.969 64.063 62.100 -0.010 0.000 1.146 110 T CB -0.115 68.729 68.868 -0.039 0.000 0.865 110 T HN 0.466 nan 8.240 nan 0.000 0.435 111 E N 0.134 120.293 120.200 -0.068 0.000 2.107 111 E HA -0.021 4.329 4.350 0.000 0.000 0.191 111 E C 2.353 178.784 176.600 -0.282 0.000 0.982 111 E CA 0.999 57.304 56.400 -0.158 0.000 0.809 111 E CB -0.161 29.494 29.700 -0.075 0.000 0.756 111 E HN 0.526 nan 8.360 nan 0.000 0.459 112 M N 0.577 120.184 119.600 0.013 0.000 2.132 112 M HA -0.126 4.354 4.480 0.000 0.000 0.263 112 M C 2.489 178.779 176.300 -0.015 0.000 1.065 112 M CA 1.320 56.716 55.300 0.160 0.000 1.122 112 M CB -0.194 32.639 32.600 0.388 0.000 1.365 112 M HN 0.135 nan 8.290 nan 0.000 0.411 113 A N -0.638 122.175 122.820 -0.012 0.000 1.858 113 A HA -0.172 4.148 4.320 0.000 0.000 0.216 113 A C 2.241 179.761 177.584 -0.106 0.000 1.190 113 A CA 2.287 54.293 52.037 -0.052 0.000 0.617 113 A CB -0.995 17.990 19.000 -0.025 0.000 0.827 113 A HN 0.425 nan 8.150 nan 0.000 0.443 114 S N -1.328 114.293 115.700 -0.131 0.000 2.336 114 S HA -0.142 4.328 4.470 0.000 0.000 0.214 114 S C 2.288 176.747 174.600 -0.235 0.000 1.032 114 S CA 1.675 59.784 58.200 -0.151 0.000 1.001 114 S CB -0.295 62.836 63.200 -0.115 0.000 0.953 114 S HN 0.477 nan 8.310 nan 0.000 0.430 115 R N 0.696 120.964 120.500 -0.388 0.000 2.062 115 R HA 0.044 4.384 4.340 0.000 0.000 0.231 115 R C 2.061 177.949 176.300 -0.686 0.000 1.136 115 R CA 1.956 57.719 56.100 -0.562 0.000 0.948 115 R CB -0.587 29.268 30.300 -0.741 0.000 0.845 115 R HN 0.606 nan 8.270 nan 0.000 0.430 116 H N 0.098 119.005 119.070 -0.271 0.000 2.539 116 H HA 0.157 4.713 4.556 0.000 0.000 0.267 116 H C -0.126 174.996 175.328 -0.343 0.000 0.982 116 H CA 0.391 56.139 56.048 -0.501 0.000 1.146 116 H CB -0.561 28.489 29.762 -1.185 0.000 1.382 116 H HN 0.103 nan 8.280 nan 0.000 0.577 117 R N 0.723 121.108 120.500 -0.192 0.000 1.802 117 R HA -0.149 4.191 4.340 0.000 0.000 0.316 117 R C -1.757 174.508 176.300 -0.058 0.000 1.283 117 R CA 0.400 56.433 56.100 -0.112 0.000 1.303 117 R CB -0.787 29.453 30.300 -0.100 0.000 3.559 117 R HN 0.113 nan 8.270 nan 0.000 0.440 118 V N 4.416 124.311 119.914 -0.031 0.000 3.167 118 V HA 0.693 4.813 4.120 0.000 0.000 0.293 118 V C -0.884 175.189 176.094 -0.034 0.000 1.379 118 V CA -0.748 61.561 62.300 0.015 0.000 1.019 118 V CB 2.570 34.460 31.823 0.112 0.000 1.115 118 V HN 0.977 nan 8.190 nan 0.000 0.442 119 R N 1.638 122.105 120.500 -0.056 0.000 2.844 119 R HA 0.508 4.848 4.340 0.000 0.000 0.264 119 R C 0.353 176.587 176.300 -0.109 0.000 1.077 119 R CA -0.533 55.461 56.100 -0.176 0.000 0.953 119 R CB 0.186 30.318 30.300 -0.280 0.000 1.272 119 R HN 0.562 nan 8.270 nan 0.000 0.447 120 F N -1.482 118.453 119.950 -0.025 0.000 2.307 120 F HA 0.083 4.611 4.527 0.000 0.000 0.301 120 F C -0.875 174.932 175.800 0.012 0.000 1.076 120 F CA 0.331 58.321 58.000 -0.017 0.000 1.383 120 F CB -1.421 37.562 39.000 -0.029 0.000 1.055 120 F HN 0.286 nan 8.300 nan 0.000 0.526 121 P HA 0.086 nan 4.420 nan 0.000 0.245 121 P C -0.096 177.303 177.300 0.166 0.000 1.206 121 P CA 0.156 63.362 63.100 0.177 0.000 0.781 121 P CB -0.051 31.729 31.700 0.133 0.000 0.994 122 C N 2.104 121.519 119.300 0.192 0.000 2.634 122 C HA 0.088 4.548 4.460 0.000 0.000 0.417 122 C C 1.353 176.436 174.990 0.156 0.000 1.334 122 C CA -0.648 58.510 59.018 0.234 0.000 1.829 122 C CB -0.987 26.936 27.740 0.305 0.000 2.665 122 C HN 0.263 nan 8.230 nan 0.000 0.614 123 I N 2.087 122.671 120.570 0.024 0.000 3.244 123 I HA 0.391 4.561 4.170 0.000 0.000 0.314 123 I C 0.348 176.488 176.117 0.038 0.000 1.043 123 I CA -0.403 60.798 61.300 -0.165 0.000 1.099 123 I CB -0.205 37.315 38.000 -0.799 0.000 1.449 123 I HN 0.638 nan 8.210 nan 0.000 0.625 124 Q N 1.725 121.553 119.800 0.047 0.000 1.952 124 Q HA 0.495 4.835 4.340 0.000 0.000 0.417 124 Q C 0.588 176.659 176.000 0.118 0.000 0.963 124 Q CA 1.030 56.960 55.803 0.212 0.000 0.833 124 Q CB -0.046 28.908 28.738 0.360 0.000 2.051 124 Q HN 0.817 nan 8.270 nan 0.000 0.419 125 I N -4.854 115.723 120.570 0.012 0.000 3.722 125 I HA 0.417 4.587 4.170 0.000 0.000 0.285 125 I C 0.001 175.998 176.117 -0.200 0.000 1.140 125 I CA -0.813 60.425 61.300 -0.104 0.000 1.178 125 I CB 1.046 38.937 38.000 -0.183 0.000 1.359 125 I HN 0.175 nan 8.210 nan 0.000 0.456 126 I N -1.050 119.365 120.570 -0.258 0.000 4.046 126 I HA 0.362 4.532 4.170 0.000 0.000 0.285 126 I C 0.305 176.345 176.117 -0.128 0.000 1.183 126 I CA 0.112 61.278 61.300 -0.224 0.000 1.337 126 I CB 0.633 38.416 38.000 -0.361 0.000 1.478 126 I HN 0.438 nan 8.210 nan 0.000 0.452 127 K N -0.153 120.205 120.400 -0.070 0.000 2.555 127 K HA 0.470 4.790 4.320 0.000 0.000 0.279 127 K C -1.152 175.386 176.600 -0.102 0.000 0.986 127 K CA -0.514 55.732 56.287 -0.068 0.000 0.880 127 K CB 2.911 35.474 32.500 0.106 0.000 1.474 127 K HN -0.199 nan 8.250 nan 0.000 0.433 128 T N -0.005 114.492 114.554 -0.094 0.000 2.848 128 T HA 0.705 5.055 4.350 0.000 0.000 0.285 128 T C -1.789 172.982 174.700 0.118 0.000 0.995 128 T CA -0.473 61.635 62.100 0.013 0.000 0.970 128 T CB 1.155 70.022 68.868 -0.003 0.000 0.976 128 T HN 0.565 nan 8.240 nan 0.000 0.441 129 A N 4.212 127.145 122.820 0.188 0.000 2.409 129 A HA 0.634 4.954 4.320 0.000 0.000 0.300 129 A C 0.612 178.301 177.584 0.174 0.000 1.273 129 A CA -0.680 51.464 52.037 0.179 0.000 0.774 129 A CB 0.057 19.173 19.000 0.193 0.000 1.144 129 A HN 1.086 nan 8.150 nan 0.000 0.472 130 T N -0.330 114.337 114.554 0.189 0.000 2.836 130 T HA 0.282 4.632 4.350 0.000 0.000 0.343 130 T C 0.383 175.105 174.700 0.037 0.000 1.081 130 T CA 0.566 62.712 62.100 0.076 0.000 1.126 130 T CB 0.564 69.491 68.868 0.098 0.000 1.060 130 T HN 1.707 nan 8.240 nan 0.000 0.536 131 V N 0.312 120.220 119.914 -0.010 0.000 3.253 131 V HA 0.399 4.519 4.120 0.000 0.000 0.300 131 V C -1.078 175.039 176.094 0.038 0.000 1.398 131 V CA -1.056 61.256 62.300 0.020 0.000 1.067 131 V CB 2.243 34.065 31.823 -0.003 0.000 1.102 131 V HN 1.131 nan 8.190 nan 0.000 0.455 132 H N 1.409 120.481 119.070 0.003 0.000 2.488 132 H HA 0.320 4.876 4.556 0.000 0.000 0.347 132 H C 0.843 176.209 175.328 0.063 0.000 1.174 132 H CA 0.613 56.696 56.048 0.057 0.000 1.307 132 H CB 1.617 31.412 29.762 0.055 0.000 1.517 132 H HN 0.721 nan 8.280 nan 0.000 0.554 133 F N 2.027 121.808 119.950 -0.282 0.000 2.095 133 F HA -0.156 4.371 4.527 0.000 0.000 0.298 133 F C 2.262 178.041 175.800 -0.035 0.000 1.104 133 F CA 1.218 59.138 58.000 -0.133 0.000 1.232 133 F CB -0.153 38.761 39.000 -0.143 0.000 0.987 133 F HN 0.334 nan 8.300 nan 0.000 0.475 134 K N 0.430 120.257 120.400 -0.955 0.000 2.147 134 K HA -0.130 4.190 4.320 0.000 0.000 0.205 134 K C 1.890 178.313 176.600 -0.295 0.000 1.049 134 K CA 1.341 57.212 56.287 -0.694 0.000 0.936 134 K CB -0.230 31.838 32.500 -0.721 0.000 0.722 134 K HN 0.295 nan 8.250 nan 0.000 0.446 135 L N 1.446 122.555 121.223 -0.191 0.000 2.131 135 L HA -0.151 4.189 4.340 0.000 0.000 0.210 135 L C 1.191 178.011 176.870 -0.084 0.000 1.092 135 L CA 0.824 55.601 54.840 -0.105 0.000 0.759 135 L CB -1.249 40.779 42.059 -0.051 0.000 0.903 135 L HN 0.364 nan 8.230 nan 0.000 0.435 136 C N 0.474 119.730 119.300 -0.073 0.000 2.601 136 C HA 0.234 4.694 4.460 0.000 0.000 0.405 136 C C 0.655 175.626 174.990 -0.033 0.000 1.441 136 C CA -1.068 57.925 59.018 -0.043 0.000 1.555 136 C CB -1.528 26.197 27.740 -0.025 0.000 2.450 136 C HN 0.328 nan 8.230 nan 0.000 0.614 137 K N 3.548 123.935 120.400 -0.023 0.000 2.621 137 K HA 0.527 4.847 4.320 0.000 0.000 0.233 137 K C -0.933 175.673 176.600 0.010 0.000 0.972 137 K CA -0.430 55.842 56.287 -0.024 0.000 0.988 137 K CB 0.580 33.049 32.500 -0.052 0.000 1.187 137 K HN 0.881 nan 8.250 nan 0.000 0.471 138 R N 1.983 122.499 120.500 0.027 0.000 1.224 138 R HA -0.080 4.260 4.340 0.000 0.000 0.422 138 R C -0.808 175.549 176.300 0.095 0.000 1.204 138 R CA 0.376 56.507 56.100 0.052 0.000 0.583 138 R CB -1.129 29.205 30.300 0.057 0.000 2.403 138 R HN 0.949 nan 8.270 nan 0.000 0.511 139 D N -0.069 120.388 120.400 0.095 0.000 2.425 139 D HA -0.060 4.581 4.640 0.000 0.000 0.104 139 D C 0.434 176.784 176.300 0.084 0.000 1.395 139 D CA -0.169 53.870 54.000 0.064 0.000 1.447 139 D CB -0.298 40.532 40.800 0.049 0.000 2.239 139 D HN 0.300 nan 8.370 nan 0.000 0.193 140 N N 0.884 119.658 118.700 0.122 0.000 2.080 140 N HA -0.151 4.589 4.740 0.000 0.000 0.189 140 N C 2.123 177.802 175.510 0.281 0.000 1.036 140 N CA 2.993 56.146 53.050 0.172 0.000 0.846 140 N CB -0.035 38.568 38.487 0.194 0.000 1.015 140 N HN 0.448 nan 8.380 nan 0.000 0.423 141 T N -0.129 114.571 114.554 0.244 0.000 2.737 141 T HA -0.123 4.227 4.350 0.000 0.000 0.265 141 T C 1.946 176.819 174.700 0.289 0.000 1.038 141 T CA 1.615 63.873 62.100 0.264 0.000 1.144 141 T CB -0.352 68.628 68.868 0.186 0.000 0.866 141 T HN 0.404 nan 8.240 nan 0.000 0.434 142 K N 0.929 121.464 120.400 0.226 0.000 2.063 142 K HA -0.154 4.166 4.320 0.000 0.000 0.208 142 K C 2.667 179.354 176.600 0.145 0.000 1.048 142 K CA 1.310 57.709 56.287 0.187 0.000 0.928 142 K CB -0.397 32.179 32.500 0.126 0.000 0.713 142 K HN 0.243 nan 8.250 nan 0.000 0.442 143 Q N 0.243 120.098 119.800 0.091 0.000 2.096 143 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 143 Q C 2.128 178.132 176.000 0.007 0.000 0.982 143 Q CA 1.606 57.403 55.803 -0.011 0.000 0.850 143 Q CB -0.231 28.425 28.738 -0.135 0.000 0.901 143 Q HN 0.375 nan 8.270 nan 0.000 0.422 144 F N -0.530 119.453 119.950 0.055 0.000 2.186 144 F HA -0.156 4.371 4.527 0.000 0.000 0.299 144 F C 2.420 178.239 175.800 0.031 0.000 1.090 144 F CA 1.112 59.144 58.000 0.052 0.000 1.307 144 F CB -0.500 38.542 39.000 0.070 0.000 1.019 144 F HN 0.306 nan 8.300 nan 0.000 0.489 145 H N 0.457 119.664 119.070 0.229 0.000 2.395 145 H HA -0.111 4.445 4.556 0.000 0.000 0.299 145 H C 2.416 177.830 175.328 0.143 0.000 1.070 145 H CA 1.403 57.540 56.048 0.149 0.000 1.356 145 H CB 0.047 29.871 29.762 0.104 0.000 1.401 145 H HN 0.197 nan 8.280 nan 0.000 0.524 146 K N 0.760 121.140 120.400 -0.033 0.000 2.059 146 K HA -0.187 4.133 4.320 0.000 0.000 0.212 146 K C 2.461 179.091 176.600 0.050 0.000 1.050 146 K CA 2.136 58.463 56.287 0.066 0.000 0.927 146 K CB -0.172 32.359 32.500 0.052 0.000 0.714 146 K HN 0.272 nan 8.250 nan 0.000 0.447 147 S N 0.608 116.316 115.700 0.014 0.000 2.382 147 S HA -0.170 4.300 4.470 0.000 0.000 0.228 147 S C 1.488 176.097 174.600 0.015 0.000 1.027 147 S CA 1.582 59.805 58.200 0.038 0.000 0.991 147 S CB -0.357 62.889 63.200 0.076 0.000 0.823 147 S HN 0.341 nan 8.310 nan 0.000 0.469 148 D N 1.915 122.249 120.400 -0.110 0.000 2.117 148 D HA -0.005 4.635 4.640 0.000 0.000 0.197 148 D C 1.918 178.146 176.300 -0.119 0.000 0.987 148 D CA 1.334 55.250 54.000 -0.139 0.000 0.829 148 D CB -0.483 40.194 40.800 -0.206 0.000 0.961 148 D HN 0.507 nan 8.370 nan 0.000 0.460 149 I N 1.225 121.658 120.570 -0.228 0.000 2.530 149 I HA -0.247 3.924 4.170 0.000 0.000 0.257 149 I C 2.363 178.513 176.117 0.054 0.000 1.179 149 I CA 0.807 62.041 61.300 -0.110 0.000 1.440 149 I CB -0.242 37.617 38.000 -0.236 0.000 1.087 149 I HN -0.034 nan 8.210 nan 0.000 0.440 150 K N 1.845 122.316 120.400 0.119 0.000 2.160 150 K HA -0.218 4.102 4.320 0.000 0.000 0.206 150 K C 1.639 178.193 176.600 -0.076 0.000 1.047 150 K CA 1.509 57.868 56.287 0.120 0.000 0.930 150 K CB -0.215 32.337 32.500 0.087 0.000 0.720 150 K HN 0.381 nan 8.250 nan 0.000 0.450 151 F N -0.828 119.111 119.950 -0.018 0.000 2.014 151 F HA 0.130 4.657 4.527 0.000 0.000 0.294 151 F C -1.055 174.770 175.800 0.042 0.000 1.392 151 F CA -0.346 57.636 58.000 -0.030 0.000 1.150 151 F CB -1.759 37.173 39.000 -0.113 0.000 0.935 151 F HN 0.006 nan 8.300 nan 0.000 0.507 152 P HA -0.254 nan 4.420 nan 0.000 0.158 152 P C 0.680 178.172 177.300 0.320 0.000 0.522 152 P CA 2.715 66.022 63.100 0.347 0.000 0.674 152 P CB -0.758 31.053 31.700 0.185 0.000 0.377 153 L N -3.421 117.931 121.223 0.216 0.000 2.920 153 L HA 0.160 4.500 4.340 0.000 0.000 0.257 153 L C 2.078 178.996 176.870 0.080 0.000 1.150 153 L CA -0.142 54.784 54.840 0.144 0.000 0.959 153 L CB -0.037 42.097 42.059 0.125 0.000 1.321 153 L HN -0.203 nan 8.230 nan 0.000 0.555 154 V N 0.318 120.229 119.914 -0.004 0.000 2.313 154 V HA -0.340 3.780 4.120 0.000 0.000 0.253 154 V C 1.925 178.009 176.094 -0.016 0.000 1.070 154 V CA 2.322 64.565 62.300 -0.096 0.000 1.057 154 V CB -0.637 30.971 31.823 -0.359 0.000 0.653 154 V HN 0.443 nan 8.190 nan 0.000 0.450 155 Y N -1.138 119.172 120.300 0.018 0.000 2.462 155 Y HA 0.303 4.853 4.550 0.000 0.000 0.261 155 Y C 1.454 177.376 175.900 0.037 0.000 1.146 155 Y CA -0.249 57.863 58.100 0.019 0.000 1.283 155 Y CB -0.076 38.407 38.460 0.037 0.000 1.090 155 Y HN 0.169 nan 8.280 nan 0.000 0.526 156 R N 1.693 122.314 120.500 0.201 0.000 2.782 156 R HA 0.193 4.533 4.340 0.000 0.000 0.258 156 R C 0.506 176.862 176.300 0.092 0.000 1.055 156 R CA -0.688 55.488 56.100 0.126 0.000 1.065 156 R CB 0.644 31.013 30.300 0.114 0.000 1.172 156 R HN 0.199 nan 8.270 nan 0.000 0.510 157 K N 0.690 121.124 120.400 0.056 0.000 3.803 157 K HA -0.168 4.152 4.320 0.000 0.000 0.269 157 K C 0.354 176.979 176.600 0.042 0.000 0.776 157 K CA 1.042 57.348 56.287 0.032 0.000 0.563 157 K CB -1.560 30.939 32.500 -0.002 0.000 1.803 157 K HN 0.358 nan 8.250 nan 0.000 0.441 158 V N -0.941 119.011 119.914 0.062 0.000 3.041 158 V HA -0.074 4.046 4.120 0.000 0.000 0.260 158 V C 2.236 178.351 176.094 0.036 0.000 1.105 158 V CA 0.794 63.125 62.300 0.052 0.000 1.125 158 V CB -0.474 31.390 31.823 0.069 0.000 0.730 158 V HN 0.407 nan 8.190 nan 0.000 0.479 159 R N 0.630 121.153 120.500 0.038 0.000 2.316 159 R HA 0.045 4.385 4.340 0.000 0.000 0.202 159 R C -0.461 175.847 176.300 0.013 0.000 1.029 159 R CA 0.422 56.538 56.100 0.027 0.000 1.018 159 R CB -1.175 29.146 30.300 0.034 0.000 0.888 159 R HN 0.503 nan 8.270 nan 0.000 0.471 160 P HA 0.090 nan 4.420 nan 0.000 0.220 160 P C -1.780 175.522 177.300 0.003 0.000 1.154 160 P CA 0.254 63.354 63.100 0.001 0.000 0.830 160 P CB -0.897 30.798 31.700 -0.009 0.000 0.803 161 P HA -0.323 nan 4.420 nan 0.000 0.235 161 P C 1.312 178.617 177.300 0.007 0.000 1.018 161 P CA 2.527 65.633 63.100 0.009 0.000 1.049 161 P CB -1.480 30.222 31.700 0.003 0.000 0.657 162 T N -3.350 111.210 114.554 0.010 0.000 3.262 162 T HA -0.307 4.043 4.350 0.000 0.000 0.253 162 T C 1.472 176.175 174.700 0.005 0.000 1.192 162 T CA 1.970 64.074 62.100 0.008 0.000 1.205 162 T CB -1.088 67.785 68.868 0.009 0.000 0.681 162 T HN 0.293 nan 8.240 nan 0.000 0.655 163 R N -0.717 119.785 120.500 0.004 0.000 2.393 163 R HA 0.314 4.654 4.340 0.000 0.000 0.244 163 R C 2.248 178.548 176.300 -0.001 0.000 0.920 163 R CA -0.242 55.859 56.100 0.002 0.000 1.076 163 R CB 0.181 30.483 30.300 0.003 0.000 1.119 163 R HN 0.433 nan 8.270 nan 0.000 0.524 164 K N 0.377 120.776 120.400 -0.002 0.000 1.965 164 K HA -0.060 4.260 4.320 0.000 0.000 0.214 164 K C 1.711 178.309 176.600 -0.003 0.000 1.042 164 K CA 1.212 57.498 56.287 -0.003 0.000 0.950 164 K CB -0.047 32.450 32.500 -0.004 0.000 0.733 164 K HN 0.063 nan 8.250 nan 0.000 0.441 165 L N 0.141 121.363 121.223 -0.002 0.000 1.950 165 L HA -0.196 4.144 4.340 0.000 0.000 0.210 165 L C 2.225 179.094 176.870 -0.002 0.000 1.079 165 L CA 1.651 56.490 54.840 -0.002 0.000 0.754 165 L CB -0.134 41.923 42.059 -0.002 0.000 0.889 165 L HN 0.202 nan 8.230 nan 0.000 0.433 166 K N -2.503 117.896 120.400 -0.001 0.000 2.706 166 K HA 0.049 4.369 4.320 0.000 0.000 0.179 166 K C 0.564 177.163 176.600 -0.001 0.000 1.768 166 K CA 0.422 56.708 56.287 -0.001 0.000 1.281 166 K CB 0.422 32.921 32.500 -0.001 0.000 1.819 166 K HN 0.357 nan 8.250 nan 0.000 0.602 167 T N 0.000 114.553 114.554 -0.001 0.000 3.816 167 T HA 0.000 4.350 4.350 0.000 0.000 0.228 167 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 167 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 167 T HN 0.000 nan 8.240 nan 0.000 0.658