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 1jzn_1_E DATA FIRST_RESID 1 DATA SEQUENCE NNcPLDWLPM NGLcYKIFNQ LKTWEDAEMF cRKYKPGcHL ASFHRYGESL DATA SEQUENCE EIAEYISDYH KGQENVWIGL RDKKKDFSWE WTDRSCTDYL TWDKNQPDHY DATA SEQUENCE QNKEFcVELV SLTGYRLWND QVcESKDAFL cQcKF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.465 175.510 -0.076 0.000 1.280 1 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 1 N CB 0.000 38.442 38.487 -0.074 0.000 1.341 2 N N -0.193 118.462 118.700 -0.075 0.000 2.416 2 N HA 0.123 4.863 4.740 -0.000 0.000 0.177 2 N C -0.179 175.243 175.510 -0.147 0.000 1.036 2 N CA 0.754 53.759 53.050 -0.075 0.000 0.901 2 N CB 0.222 38.683 38.487 -0.043 0.000 0.976 2 N HN 0.508 nan 8.380 nan 0.000 0.444 3 c N -0.182 118.288 118.600 -0.216 0.000 3.171 3 c HA 0.496 5.066 4.570 -0.000 0.000 0.308 3 c C -2.332 171.506 174.090 -0.420 0.000 1.334 3 c CA -1.373 54.701 56.329 -0.425 0.000 1.473 3 c CB 1.643 44.002 42.510 -0.251 0.000 1.866 3 c HN 0.100 nan 8.230 nan 0.000 0.465 4 P HA 0.224 nan 4.420 nan 0.000 0.270 4 P C 0.727 177.969 177.300 -0.096 0.000 1.223 4 P CA -0.122 62.773 63.100 -0.343 0.000 0.785 4 P CB 0.399 31.854 31.700 -0.408 0.000 0.923 5 L N 1.031 122.233 121.223 -0.034 0.000 2.187 5 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 5 L C 1.286 178.167 176.870 0.018 0.000 1.100 5 L CA 1.526 56.363 54.840 -0.005 0.000 0.765 5 L CB -0.729 41.332 42.059 0.003 0.000 0.904 5 L HN 0.516 nan 8.230 nan 0.000 0.437 6 D N -2.532 117.918 120.400 0.084 0.000 2.358 6 D HA -0.026 4.614 4.640 -0.000 0.000 0.224 6 D C -0.147 176.083 176.300 -0.116 0.000 1.123 6 D CA -0.285 53.708 54.000 -0.012 0.000 0.833 6 D CB -0.116 40.671 40.800 -0.022 0.000 0.946 6 D HN 0.071 nan 8.370 nan 0.000 0.505 7 W N 0.354 121.509 121.300 -0.240 0.000 2.706 7 W HA 0.474 5.134 4.660 -0.000 0.000 0.346 7 W C -0.455 175.864 176.519 -0.333 0.000 1.071 7 W CA -1.216 55.969 57.345 -0.266 0.000 1.206 7 W CB 1.239 30.574 29.460 -0.208 0.000 1.413 7 W HN -0.209 nan 8.180 nan 0.000 0.542 8 L N 5.625 126.718 121.223 -0.218 0.000 2.260 8 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 8 L C -2.456 174.406 176.870 -0.013 0.000 1.057 8 L CA -2.076 52.587 54.840 -0.295 0.000 0.811 8 L CB 0.364 42.012 42.059 -0.685 0.000 1.184 8 L HN 0.055 nan 8.230 nan 0.000 0.429 9 P HA 0.329 nan 4.420 nan 0.000 0.282 9 P C -1.091 176.240 177.300 0.052 0.000 1.274 9 P CA -0.032 63.083 63.100 0.025 0.000 0.770 9 P CB 0.789 32.477 31.700 -0.019 0.000 0.867 10 M N 3.388 123.072 119.600 0.141 0.000 2.206 10 M HA 0.305 4.785 4.480 -0.000 0.000 0.272 10 M C -0.834 175.546 176.300 0.134 0.000 1.012 10 M CA -0.389 54.978 55.300 0.113 0.000 0.986 10 M CB 1.071 33.700 32.600 0.048 0.000 1.740 10 M HN 0.173 nan 8.290 nan 0.000 0.472 11 N N 3.723 122.456 118.700 0.055 0.000 2.686 11 N HA -0.194 4.546 4.740 -0.000 0.000 0.261 11 N C 0.680 176.217 175.510 0.045 0.000 1.001 11 N CA 1.840 54.915 53.050 0.041 0.000 0.764 11 N CB -1.164 37.343 38.487 0.032 0.000 0.898 11 N HN 1.228 nan 8.380 nan 0.000 0.544 12 G N -2.040 106.780 108.800 0.033 0.000 2.205 12 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 12 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 12 G C 0.103 175.009 174.900 0.010 0.000 0.980 12 G CA 0.728 45.838 45.100 0.017 0.000 0.632 12 G HN 0.460 nan 8.290 nan 0.000 0.533 13 L N -0.707 120.530 121.223 0.024 0.000 2.271 13 L HA 0.779 5.119 4.340 -0.000 0.000 0.265 13 L C 0.018 176.838 176.870 -0.083 0.000 1.013 13 L CA -1.234 53.560 54.840 -0.076 0.000 0.820 13 L CB 2.282 44.211 42.059 -0.216 0.000 1.352 13 L HN 0.172 nan 8.230 nan 0.000 0.443 14 c N 0.079 118.573 118.600 -0.177 0.000 2.396 14 c HA 0.624 5.194 4.570 -0.000 0.000 0.321 14 c C -0.830 173.297 174.090 0.061 0.000 1.233 14 c CA -0.942 55.416 56.329 0.048 0.000 1.440 14 c CB 0.480 43.093 42.510 0.171 0.000 2.110 14 c HN 0.402 nan 8.230 nan 0.000 0.473 15 Y N 1.286 121.769 120.300 0.305 0.000 2.468 15 Y HA 0.704 5.254 4.550 -0.000 0.000 0.342 15 Y C 0.133 175.941 175.900 -0.153 0.000 1.021 15 Y CA -0.712 57.478 58.100 0.150 0.000 1.079 15 Y CB 1.421 39.846 38.460 -0.058 0.000 1.226 15 Y HN 0.592 nan 8.280 nan 0.000 0.460 16 K N 3.687 123.944 120.400 -0.239 0.000 2.565 16 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 16 K C -1.717 174.614 176.600 -0.448 0.000 0.956 16 K CA -0.547 55.337 56.287 -0.671 0.000 0.809 16 K CB 1.299 32.620 32.500 -1.965 0.000 1.267 16 K HN 0.753 nan 8.250 nan 0.000 0.438 17 I N 1.309 121.674 120.570 -0.341 0.000 2.441 17 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 17 I C -0.748 174.937 176.117 -0.719 0.000 1.049 17 I CA -0.486 60.552 61.300 -0.437 0.000 1.381 17 I CB 0.296 38.002 38.000 -0.490 0.000 1.409 17 I HN 0.331 nan 8.210 nan 0.000 0.523 18 F N 4.336 123.838 119.950 -0.747 0.000 2.388 18 F HA 0.346 4.873 4.527 -0.000 0.000 0.358 18 F C 0.785 176.164 175.800 -0.701 0.000 1.122 18 F CA -0.488 57.000 58.000 -0.854 0.000 1.056 18 F CB 0.938 39.061 39.000 -1.463 0.000 1.155 18 F HN 0.458 nan 8.300 nan 0.000 0.461 19 N N 4.736 123.276 118.700 -0.267 0.000 3.243 19 N HA 0.068 4.808 4.740 -0.000 0.000 0.310 19 N C -0.640 174.847 175.510 -0.038 0.000 1.313 19 N CA 0.123 53.111 53.050 -0.104 0.000 1.204 19 N CB 0.044 38.510 38.487 -0.034 0.000 1.483 19 N HN 0.682 nan 8.380 nan 0.000 0.553 20 Q N 0.270 120.041 119.800 -0.049 0.000 2.372 20 Q HA 0.443 4.783 4.340 -0.000 0.000 0.273 20 Q C -0.511 175.590 176.000 0.168 0.000 1.078 20 Q CA -0.705 55.138 55.803 0.065 0.000 0.806 20 Q CB 2.538 31.318 28.738 0.070 0.000 1.332 20 Q HN 0.216 nan 8.270 nan 0.000 0.435 21 L N 2.613 123.927 121.223 0.152 0.000 2.281 21 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 21 L C -0.169 176.817 176.870 0.194 0.000 1.074 21 L CA 0.000 54.944 54.840 0.174 0.000 0.817 21 L CB 0.352 42.482 42.059 0.118 0.000 1.168 21 L HN 0.409 nan 8.230 nan 0.000 0.434 22 K N 0.960 121.514 120.400 0.257 0.000 2.509 22 K HA 0.470 4.790 4.320 -0.000 0.000 0.266 22 K C -0.445 176.366 176.600 0.352 0.000 0.987 22 K CA -0.868 55.531 56.287 0.188 0.000 0.868 22 K CB 2.332 34.812 32.500 -0.033 0.000 1.421 22 K HN 0.606 nan 8.250 nan 0.000 0.444 23 T N -2.497 112.196 114.554 0.231 0.000 2.813 23 T HA 0.027 4.377 4.350 -0.000 0.000 0.297 23 T C 0.938 175.640 174.700 0.003 0.000 1.036 23 T CA -0.406 61.866 62.100 0.287 0.000 1.044 23 T CB 0.522 69.481 68.868 0.152 0.000 0.993 23 T HN 0.799 nan 8.240 nan 0.000 0.535 24 W N 1.189 122.118 121.300 -0.619 0.000 2.335 24 W HA -0.114 4.546 4.660 -0.000 0.000 0.311 24 W C 2.349 178.542 176.519 -0.543 0.000 1.213 24 W CA 1.693 58.298 57.345 -1.234 0.000 1.274 24 W CB -0.167 28.428 29.460 -1.442 0.000 1.148 24 W HN 0.972 nan 8.180 nan 0.000 0.498 25 E N -0.291 119.876 120.200 -0.055 0.000 2.072 25 E HA -0.232 4.117 4.350 -0.000 0.000 0.191 25 E C 1.705 178.157 176.600 -0.246 0.000 0.985 25 E CA 1.609 57.939 56.400 -0.117 0.000 0.801 25 E CB -0.205 29.546 29.700 0.086 0.000 0.750 25 E HN 0.183 nan 8.360 nan 0.000 0.452 26 D N -0.065 120.223 120.400 -0.187 0.000 2.144 26 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 26 D C 1.738 177.836 176.300 -0.337 0.000 0.978 26 D CA 1.114 55.009 54.000 -0.175 0.000 0.833 26 D CB -0.207 40.540 40.800 -0.087 0.000 0.961 26 D HN 0.184 nan 8.370 nan 0.000 0.470 27 A N 0.893 123.384 122.820 -0.549 0.000 1.902 27 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 27 A C 2.120 179.306 177.584 -0.664 0.000 1.181 27 A CA 1.290 52.743 52.037 -0.973 0.000 0.623 27 A CB -0.322 18.139 19.000 -0.898 0.000 0.818 27 A HN 0.006 nan 8.150 nan 0.000 0.443 28 E N -0.368 119.452 120.200 -0.633 0.000 2.031 28 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 28 E C 2.092 178.544 176.600 -0.246 0.000 0.994 28 E CA 1.116 57.232 56.400 -0.472 0.000 0.800 28 E CB -0.355 28.958 29.700 -0.645 0.000 0.752 28 E HN 0.489 nan 8.360 nan 0.000 0.447 29 M N -0.384 119.083 119.600 -0.222 0.000 2.213 29 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 29 M C 2.255 178.501 176.300 -0.089 0.000 1.062 29 M CA 0.902 56.125 55.300 -0.128 0.000 1.105 29 M CB -0.796 31.744 32.600 -0.099 0.000 1.385 29 M HN 0.086 nan 8.290 nan 0.000 0.417 30 F N 0.505 120.306 119.950 -0.248 0.000 2.102 30 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 30 F C 2.472 178.202 175.800 -0.117 0.000 1.105 30 F CA 1.660 59.544 58.000 -0.193 0.000 1.239 30 F CB -0.579 38.239 39.000 -0.304 0.000 0.991 30 F HN 0.132 nan 8.300 nan 0.000 0.474 31 c N 1.449 120.162 118.600 0.189 0.000 2.413 31 c HA -0.167 4.403 4.570 -0.000 0.000 0.277 31 c C 2.829 176.919 174.090 -0.001 0.000 1.228 31 c CA 1.113 57.541 56.329 0.165 0.000 1.731 31 c CB -1.292 41.319 42.510 0.168 0.000 2.042 31 c HN 0.434 nan 8.230 nan 0.000 0.468 32 R N 1.061 121.498 120.500 -0.105 0.000 2.103 32 R HA -0.115 4.224 4.340 -0.000 0.000 0.242 32 R C 1.827 178.033 176.300 -0.156 0.000 1.142 32 R CA 1.078 57.065 56.100 -0.190 0.000 0.960 32 R CB -0.363 29.826 30.300 -0.185 0.000 0.858 32 R HN 0.523 nan 8.270 nan 0.000 0.439 33 K N -0.118 120.190 120.400 -0.154 0.000 2.487 33 K HA -0.055 4.265 4.320 -0.000 0.000 0.192 33 K C 1.514 177.996 176.600 -0.197 0.000 1.027 33 K CA 0.401 56.582 56.287 -0.176 0.000 1.054 33 K CB -0.239 32.149 32.500 -0.186 0.000 0.824 33 K HN 0.324 nan 8.250 nan 0.000 0.510 34 Y N 2.423 122.547 120.300 -0.293 0.000 2.109 34 Y HA -0.219 4.331 4.550 -0.000 0.000 0.285 34 Y C 0.687 176.488 175.900 -0.165 0.000 1.131 34 Y CA 1.311 59.262 58.100 -0.248 0.000 1.121 34 Y CB 0.398 38.783 38.460 -0.125 0.000 0.987 34 Y HN -0.001 nan 8.280 nan 0.000 0.495 35 K N -0.501 119.778 120.400 -0.201 0.000 2.556 35 K HA 0.441 4.760 4.320 -0.000 0.000 0.274 35 K C -3.218 173.238 176.600 -0.239 0.000 0.966 35 K CA -2.167 53.938 56.287 -0.304 0.000 0.865 35 K CB 2.026 34.289 32.500 -0.394 0.000 1.444 35 K HN -0.278 nan 8.250 nan 0.000 0.433 36 P HA 0.115 nan 4.420 nan 0.000 0.267 36 P C 0.149 177.320 177.300 -0.216 0.000 1.209 36 P CA 1.065 64.050 63.100 -0.193 0.000 0.763 36 P CB 0.744 32.351 31.700 -0.155 0.000 0.816 37 G N 1.435 110.115 108.800 -0.200 0.000 2.135 37 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.183 37 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.183 37 G C -0.004 174.781 174.900 -0.191 0.000 1.004 37 G CA -0.479 44.516 45.100 -0.174 0.000 0.677 37 G HN 0.637 nan 8.290 nan 0.000 0.512 38 c N -0.571 117.870 118.600 -0.265 0.000 2.470 38 c HA 1.010 5.580 4.570 -0.000 0.000 0.341 38 c C 0.261 174.139 174.090 -0.353 0.000 1.190 38 c CA -0.505 55.724 56.329 -0.166 0.000 1.904 38 c CB 1.449 43.942 42.510 -0.028 0.000 2.354 38 c HN 0.621 nan 8.230 nan 0.000 0.509 39 H N -1.160 117.951 119.070 0.069 0.000 2.948 39 H HA 0.448 5.004 4.556 -0.000 0.000 0.315 39 H C -0.970 174.429 175.328 0.118 0.000 1.360 39 H CA -0.832 55.257 56.048 0.068 0.000 1.125 39 H CB 0.626 30.435 29.762 0.077 0.000 1.844 39 H HN 0.481 nan 8.280 nan 0.000 0.529 40 L N 1.350 122.718 121.223 0.241 0.000 2.483 40 L HA 0.305 4.645 4.340 -0.000 0.000 0.276 40 L C 0.548 177.603 176.870 0.309 0.000 1.213 40 L CA -0.363 54.621 54.840 0.241 0.000 0.843 40 L CB 0.378 42.510 42.059 0.121 0.000 1.107 40 L HN 0.696 nan 8.230 nan 0.000 0.487 41 A N 2.641 125.661 122.820 0.333 0.000 2.498 41 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 41 A C 0.252 177.916 177.584 0.133 0.000 1.068 41 A CA -0.103 52.096 52.037 0.270 0.000 0.766 41 A CB 0.211 19.394 19.000 0.305 0.000 1.003 41 A HN 0.740 nan 8.150 nan 0.000 0.497 42 S N 0.748 116.312 115.700 -0.226 0.000 2.578 42 S HA 0.845 5.315 4.470 -0.000 0.000 0.301 42 S C -0.834 173.204 174.600 -0.936 0.000 1.091 42 S CA -0.537 56.984 58.200 -1.131 0.000 1.032 42 S CB 0.899 63.480 63.200 -1.031 0.000 1.064 42 S HN 0.422 nan 8.310 nan 0.000 0.508 43 F N 0.992 120.109 119.950 -1.389 0.000 2.520 43 F HA 0.514 5.040 4.527 -0.000 0.000 0.322 43 F C 1.046 176.422 175.800 -0.707 0.000 1.103 43 F CA -0.773 56.904 58.000 -0.539 0.000 0.926 43 F CB 1.981 41.116 39.000 0.225 0.000 1.154 43 F HN 0.752 nan 8.300 nan 0.000 0.453 44 H N 1.659 120.744 119.070 0.026 0.000 3.540 44 H HA 0.336 4.892 4.556 -0.000 0.000 0.259 44 H C -0.097 175.033 175.328 -0.330 0.000 1.197 44 H CA 0.039 56.093 56.048 0.010 0.000 1.136 44 H CB 1.027 30.799 29.762 0.017 0.000 1.605 44 H HN 0.434 nan 8.280 nan 0.000 0.657 45 R N -0.070 120.032 120.500 -0.663 0.000 2.707 45 R HA 0.090 4.430 4.340 -0.000 0.000 0.272 45 R C -0.074 175.815 176.300 -0.684 0.000 1.011 45 R CA -0.701 55.047 56.100 -0.586 0.000 0.893 45 R CB 1.467 31.666 30.300 -0.168 0.000 1.233 45 R HN -0.001 nan 8.270 nan 0.000 0.464 46 Y N 1.662 121.733 120.300 -0.382 0.000 2.181 46 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 46 Y C 1.946 177.832 175.900 -0.023 0.000 1.146 46 Y CA 2.496 60.575 58.100 -0.035 0.000 1.164 46 Y CB -0.188 38.326 38.460 0.090 0.000 0.982 46 Y HN 0.914 nan 8.280 nan 0.000 0.515 47 G N -0.240 108.626 108.800 0.109 0.000 2.432 47 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 47 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 47 G C 1.418 176.284 174.900 -0.055 0.000 1.135 47 G CA 1.037 46.163 45.100 0.043 0.000 0.767 47 G HN 0.543 nan 8.290 nan 0.000 0.550 48 E N 0.597 120.739 120.200 -0.097 0.000 2.072 48 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 48 E C 2.881 179.477 176.600 -0.007 0.000 0.985 48 E CA 1.048 57.369 56.400 -0.132 0.000 0.801 48 E CB -0.126 29.440 29.700 -0.223 0.000 0.750 48 E HN 0.354 nan 8.360 nan 0.000 0.452 49 S N 1.280 117.035 115.700 0.092 0.000 2.359 49 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 49 S C 2.062 176.689 174.600 0.045 0.000 1.035 49 S CA 0.896 59.218 58.200 0.204 0.000 1.018 49 S CB -0.219 63.039 63.200 0.098 0.000 0.876 49 S HN 0.198 nan 8.310 nan 0.000 0.448 50 L N 0.991 122.145 121.223 -0.114 0.000 2.046 50 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 50 L C 2.697 179.568 176.870 0.003 0.000 1.077 50 L CA 1.588 56.376 54.840 -0.086 0.000 0.747 50 L CB -0.737 41.242 42.059 -0.133 0.000 0.896 50 L HN 0.417 nan 8.230 nan 0.000 0.432 51 E N 0.627 120.823 120.200 -0.006 0.000 2.047 51 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 51 E C 2.321 178.953 176.600 0.054 0.000 0.987 51 E CA 1.033 57.437 56.400 0.008 0.000 0.799 51 E CB 0.190 29.863 29.700 -0.045 0.000 0.752 51 E HN 0.254 nan 8.360 nan 0.000 0.449 52 I N 1.309 121.908 120.570 0.048 0.000 2.226 52 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 52 I C 2.544 178.772 176.117 0.186 0.000 1.100 52 I CA 1.351 62.730 61.300 0.132 0.000 1.374 52 I CB -1.597 36.497 38.000 0.157 0.000 1.057 52 I HN 0.197 nan 8.210 nan 0.000 0.413 53 A N 0.276 123.203 122.820 0.178 0.000 1.883 53 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 53 A C 2.388 180.062 177.584 0.151 0.000 1.186 53 A CA 2.106 54.256 52.037 0.188 0.000 0.624 53 A CB -0.754 18.335 19.000 0.148 0.000 0.822 53 A HN 0.519 nan 8.150 nan 0.000 0.444 54 E N -1.622 118.654 120.200 0.125 0.000 2.047 54 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 54 E C 1.881 178.569 176.600 0.146 0.000 0.987 54 E CA 1.352 57.823 56.400 0.119 0.000 0.799 54 E CB -0.340 29.421 29.700 0.102 0.000 0.752 54 E HN 0.765 nan 8.360 nan 0.000 0.449 55 Y N 0.970 121.302 120.300 0.053 0.000 2.128 55 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 55 Y C 2.012 177.963 175.900 0.086 0.000 1.154 55 Y CA 1.865 60.006 58.100 0.068 0.000 1.149 55 Y CB -0.117 38.313 38.460 -0.051 0.000 0.976 55 Y HN 0.021 nan 8.280 nan 0.000 0.505 56 I N -0.242 120.101 120.570 -0.377 0.000 2.226 56 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 56 I C 2.425 178.323 176.117 -0.366 0.000 1.100 56 I CA 1.490 62.447 61.300 -0.571 0.000 1.374 56 I CB -0.515 37.136 38.000 -0.581 0.000 1.057 56 I HN 0.223 nan 8.210 nan 0.000 0.413 57 S N 0.462 116.087 115.700 -0.126 0.000 2.382 57 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 57 S C 1.527 176.095 174.600 -0.053 0.000 1.027 57 S CA 1.411 59.621 58.200 0.016 0.000 0.991 57 S CB -0.265 63.007 63.200 0.120 0.000 0.823 57 S HN 0.446 nan 8.310 nan 0.000 0.469 58 D N -0.201 120.170 120.400 -0.049 0.000 2.194 58 D HA 0.010 4.650 4.640 -0.000 0.000 0.204 58 D C 0.715 176.809 176.300 -0.344 0.000 0.964 58 D CA 0.965 54.878 54.000 -0.144 0.000 0.846 58 D CB -0.086 40.675 40.800 -0.064 0.000 0.962 58 D HN 0.467 nan 8.370 nan 0.000 0.490 59 Y N -1.194 118.938 120.300 -0.280 0.000 2.507 59 Y HA 0.181 4.731 4.550 -0.000 0.000 0.254 59 Y C 0.056 175.797 175.900 -0.264 0.000 1.171 59 Y CA -0.331 57.594 58.100 -0.291 0.000 1.238 59 Y CB 0.270 38.493 38.460 -0.395 0.000 1.148 59 Y HN -0.079 nan 8.280 nan 0.000 0.525 60 H N 0.195 119.105 119.070 -0.267 0.000 3.108 60 H HA 0.432 4.988 4.556 -0.000 0.000 0.301 60 H C -0.988 174.231 175.328 -0.183 0.000 1.139 60 H CA -1.450 54.437 56.048 -0.269 0.000 1.552 60 H CB 0.299 29.811 29.762 -0.416 0.000 1.663 60 H HN -0.070 nan 8.280 nan 0.000 0.517 61 K N 2.990 123.127 120.400 -0.439 0.000 2.090 61 K HA 0.795 5.114 4.320 -0.000 0.000 0.250 61 K C 0.685 177.018 176.600 -0.446 0.000 1.004 61 K CA -0.084 55.997 56.287 -0.344 0.000 0.919 61 K CB 0.673 33.048 32.500 -0.207 0.000 1.045 61 K HN 0.886 nan 8.250 nan 0.000 0.471 62 G N 0.289 108.945 108.800 -0.239 0.000 2.582 62 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.222 62 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.222 62 G C -0.589 174.260 174.900 -0.085 0.000 1.311 62 G CA -0.187 44.811 45.100 -0.169 0.000 0.915 62 G HN 0.563 nan 8.290 nan 0.000 0.528 63 Q N -0.105 119.680 119.800 -0.025 0.000 2.155 63 Q HA 0.224 4.564 4.340 -0.000 0.000 0.220 63 Q C 0.011 176.067 176.000 0.093 0.000 0.819 63 Q CA -0.340 55.482 55.803 0.032 0.000 1.032 63 Q CB 0.892 29.624 28.738 -0.011 0.000 1.151 63 Q HN 0.504 nan 8.270 nan 0.000 0.487 64 E N 1.574 121.874 120.200 0.167 0.000 2.360 64 E HA 0.099 4.449 4.350 -0.000 0.000 0.269 64 E C -0.146 176.615 176.600 0.268 0.000 1.022 64 E CA -0.021 56.485 56.400 0.177 0.000 0.887 64 E CB 0.597 30.408 29.700 0.185 0.000 0.990 64 E HN 0.208 nan 8.360 nan 0.000 0.426 65 N N 0.617 119.360 118.700 0.072 0.000 2.317 65 N HA 0.200 4.940 4.740 -0.000 0.000 0.245 65 N C -0.395 175.088 175.510 -0.045 0.000 1.294 65 N CA -0.197 52.880 53.050 0.045 0.000 0.924 65 N CB 0.755 39.181 38.487 -0.102 0.000 1.186 65 N HN 0.086 nan 8.380 nan 0.000 0.495 66 V N 0.588 120.490 119.914 -0.019 0.000 2.525 66 V HA 0.245 4.365 4.120 -0.000 0.000 0.299 66 V C -0.632 175.533 176.094 0.119 0.000 1.034 66 V CA -0.845 61.435 62.300 -0.035 0.000 0.863 66 V CB 1.004 32.795 31.823 -0.053 0.000 0.999 66 V HN 0.560 nan 8.190 nan 0.000 0.423 67 W N 5.531 126.954 121.300 0.205 0.000 2.223 67 W HA 0.509 5.169 4.660 -0.000 0.000 0.334 67 W C 0.403 177.076 176.519 0.256 0.000 1.334 67 W CA -0.309 57.194 57.345 0.263 0.000 1.246 67 W CB 0.615 30.224 29.460 0.249 0.000 1.184 67 W HN 0.580 nan 8.180 nan 0.000 0.563 68 I N -0.389 120.544 120.570 0.605 0.000 3.206 68 I HA 0.723 4.893 4.170 -0.000 0.000 0.313 68 I C 0.964 177.433 176.117 0.586 0.000 1.103 68 I CA -1.287 60.306 61.300 0.488 0.000 0.985 68 I CB 1.629 39.824 38.000 0.325 0.000 1.240 68 I HN 0.507 nan 8.210 nan 0.000 0.464 69 G N 1.984 111.169 108.800 0.640 0.000 3.155 69 G HA2 0.211 4.170 3.960 -0.000 0.000 0.213 69 G HA3 0.211 4.170 3.960 -0.000 0.000 0.213 69 G C -0.057 175.279 174.900 0.727 0.000 1.196 69 G CA 0.075 45.596 45.100 0.702 0.000 0.846 69 G HN 0.372 nan 8.290 nan 0.000 0.516 70 L N 0.981 122.420 121.223 0.361 0.000 2.292 70 L HA 0.668 5.008 4.340 -0.000 0.000 0.284 70 L C 0.153 177.072 176.870 0.083 0.000 1.065 70 L CA -0.836 53.901 54.840 -0.171 0.000 0.806 70 L CB 1.071 42.627 42.059 -0.839 0.000 1.175 70 L HN 0.229 nan 8.230 nan 0.000 0.431 71 R N 2.791 123.343 120.500 0.087 0.000 2.680 71 R HA 0.321 4.661 4.340 -0.000 0.000 0.269 71 R C -1.773 174.493 176.300 -0.057 0.000 1.026 71 R CA -0.631 55.428 56.100 -0.068 0.000 0.889 71 R CB 1.581 31.536 30.300 -0.576 0.000 1.241 71 R HN 0.564 nan 8.270 nan 0.000 0.463 72 D N 2.380 122.624 120.400 -0.260 0.000 2.514 72 D HA 0.188 4.828 4.640 -0.000 0.000 0.267 72 D C 0.672 176.703 176.300 -0.448 0.000 1.165 72 D CA -0.274 53.394 54.000 -0.553 0.000 0.958 72 D CB 0.996 41.153 40.800 -1.072 0.000 0.992 72 D HN 0.619 nan 8.370 nan 0.000 0.506 73 K N 1.907 122.105 120.400 -0.337 0.000 2.103 73 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 73 K C 1.637 178.017 176.600 -0.367 0.000 1.048 73 K CA 1.004 57.102 56.287 -0.314 0.000 0.930 73 K CB 0.266 32.658 32.500 -0.180 0.000 0.716 73 K HN 0.116 nan 8.250 nan 0.000 0.444 74 K N 0.504 120.706 120.400 -0.329 0.000 2.296 74 K HA -0.065 4.255 4.320 -0.000 0.000 0.200 74 K C -0.112 176.250 176.600 -0.397 0.000 1.048 74 K CA 0.922 57.030 56.287 -0.297 0.000 0.966 74 K CB 0.266 32.645 32.500 -0.201 0.000 0.754 74 K HN 0.063 nan 8.250 nan 0.000 0.466 75 K N 0.908 120.980 120.400 -0.547 0.000 3.291 75 K HA -0.122 4.198 4.320 -0.000 0.000 0.290 75 K C -0.898 175.510 176.600 -0.320 0.000 1.235 75 K CA 0.975 56.859 56.287 -0.672 0.000 0.848 75 K CB -1.429 30.517 32.500 -0.924 0.000 1.295 75 K HN 0.469 nan 8.250 nan 0.000 0.497 76 D N -0.225 120.046 120.400 -0.214 0.000 2.819 76 D HA 0.129 4.769 4.640 -0.000 0.000 0.326 76 D C -0.058 176.302 176.300 0.100 0.000 1.408 76 D CA -0.716 53.281 54.000 -0.005 0.000 0.811 76 D CB -0.573 40.223 40.800 -0.005 0.000 1.148 76 D HN 0.180 nan 8.370 nan 0.000 0.457 77 F N 0.773 120.640 119.950 -0.138 0.000 3.074 77 F HA -0.235 4.292 4.527 -0.000 0.000 0.287 77 F C 0.166 175.690 175.800 -0.460 0.000 0.932 77 F CA 0.801 58.560 58.000 -0.400 0.000 0.995 77 F CB -2.398 36.548 39.000 -0.089 0.000 0.966 77 F HN 0.195 nan 8.300 nan 0.000 0.721 78 S N -1.233 114.230 115.700 -0.394 0.000 2.567 78 S HA 0.508 4.978 4.470 -0.000 0.000 0.262 78 S C -0.519 173.905 174.600 -0.294 0.000 1.237 78 S CA -0.681 57.399 58.200 -0.200 0.000 1.093 78 S CB -0.047 63.091 63.200 -0.104 0.000 1.095 78 S HN 0.296 nan 8.310 nan 0.000 0.489 79 W N 2.118 123.475 121.300 0.094 0.000 2.356 79 W HA 0.470 5.130 4.660 -0.000 0.000 0.311 79 W C 0.727 177.191 176.519 -0.092 0.000 1.328 79 W CA -0.348 57.006 57.345 0.015 0.000 1.251 79 W CB 0.303 29.819 29.460 0.094 0.000 1.280 79 W HN 0.549 nan 8.180 nan 0.000 0.524 80 E N 1.532 121.754 120.200 0.036 0.000 2.317 80 E HA 0.332 4.682 4.350 -0.000 0.000 0.270 80 E C -1.271 175.314 176.600 -0.025 0.000 0.885 80 E CA -1.045 55.354 56.400 -0.001 0.000 0.760 80 E CB 1.586 31.323 29.700 0.061 0.000 1.227 80 E HN 0.333 nan 8.360 nan 0.000 0.434 81 W N 1.274 122.698 121.300 0.206 0.000 2.316 81 W HA 0.110 4.770 4.660 -0.000 0.000 0.321 81 W C 1.694 178.290 176.519 0.130 0.000 1.203 81 W CA -0.255 57.203 57.345 0.188 0.000 1.214 81 W CB 1.056 30.630 29.460 0.189 0.000 1.169 81 W HN 0.656 nan 8.180 nan 0.000 0.561 82 T N -2.599 112.197 114.554 0.404 0.000 2.915 82 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 82 T C 1.045 175.629 174.700 -0.193 0.000 1.071 82 T CA 1.576 63.787 62.100 0.185 0.000 1.132 82 T CB -0.232 68.776 68.868 0.233 0.000 0.878 82 T HN 0.519 nan 8.240 nan 0.000 0.479 83 D N 1.208 121.470 120.400 -0.231 0.000 2.336 83 D HA -0.004 4.636 4.640 -0.000 0.000 0.229 83 D C 1.048 177.277 176.300 -0.118 0.000 1.061 83 D CA -0.184 53.501 54.000 -0.525 0.000 0.875 83 D CB -0.640 40.028 40.800 -0.219 0.000 0.904 83 D HN 0.507 nan 8.370 nan 0.000 0.525 84 R N -0.746 119.784 120.500 0.051 0.000 4.016 84 R HA -0.192 4.148 4.340 -0.000 0.000 0.385 84 R C 0.262 176.664 176.300 0.169 0.000 1.158 84 R CA 0.951 57.124 56.100 0.121 0.000 1.117 84 R CB -2.621 27.715 30.300 0.060 0.000 1.635 84 R HN 0.504 nan 8.270 nan 0.000 0.560 85 S N -0.896 114.929 115.700 0.209 0.000 2.596 85 S HA 0.235 4.705 4.470 -0.000 0.000 0.260 85 S C 0.799 175.631 174.600 0.386 0.000 1.336 85 S CA -0.679 57.636 58.200 0.192 0.000 0.993 85 S CB 1.573 64.834 63.200 0.101 0.000 0.923 85 S HN 0.326 nan 8.310 nan 0.000 0.567 86 C N 1.753 121.240 119.300 0.312 0.000 2.601 86 C HA 0.436 4.896 4.460 -0.000 0.000 0.409 86 C C 0.924 176.298 174.990 0.641 0.000 1.293 86 C CA -0.196 59.053 59.018 0.385 0.000 2.101 86 C CB -0.335 27.553 27.740 0.246 0.000 2.639 86 C HN 0.896 nan 8.230 nan 0.000 0.592 87 T N 4.707 119.585 114.554 0.539 0.000 2.992 87 T HA 0.169 4.519 4.350 -0.000 0.000 0.299 87 T C 0.318 175.291 174.700 0.455 0.000 1.027 87 T CA 0.100 62.535 62.100 0.558 0.000 1.001 87 T CB -0.299 68.750 68.868 0.301 0.000 1.005 87 T HN 0.852 nan 8.240 nan 0.000 0.599 88 D N 1.173 121.896 120.400 0.538 0.000 2.563 88 D HA 0.101 4.741 4.640 -0.000 0.000 0.237 88 D C -0.287 176.283 176.300 0.450 0.000 1.282 88 D CA -0.428 53.819 54.000 0.411 0.000 0.816 88 D CB 0.010 41.032 40.800 0.370 0.000 1.066 88 D HN 0.491 nan 8.370 nan 0.000 0.501 89 Y N 0.300 120.796 120.300 0.328 0.000 2.424 89 Y HA 0.489 5.039 4.550 -0.000 0.000 0.323 89 Y C -2.404 173.613 175.900 0.194 0.000 1.174 89 Y CA -0.954 57.286 58.100 0.233 0.000 1.060 89 Y CB 1.078 39.694 38.460 0.260 0.000 1.314 89 Y HN -0.084 nan 8.280 nan 0.000 0.439 90 L N 4.812 125.569 121.223 -0.777 0.000 2.409 90 L HA 0.708 5.048 4.340 -0.000 0.000 0.262 90 L C -0.560 175.418 176.870 -1.487 0.000 0.992 90 L CA -0.950 53.293 54.840 -0.996 0.000 0.817 90 L CB 2.630 44.408 42.059 -0.468 0.000 1.350 90 L HN 0.709 nan 8.230 nan 0.000 0.411 91 T N 0.603 113.914 114.554 -2.072 0.000 3.631 91 T HA 0.295 4.645 4.350 -0.000 0.000 0.256 91 T C -1.068 172.919 174.700 -1.189 0.000 1.187 91 T CA -0.319 60.925 62.100 -1.428 0.000 1.667 91 T CB -0.146 67.969 68.868 -1.256 0.000 0.804 91 T HN 0.390 nan 8.240 nan 0.000 0.639 92 W N 2.051 122.992 121.300 -0.597 0.000 2.158 92 W HA 0.398 5.058 4.660 -0.000 0.000 0.339 92 W C 0.932 177.312 176.519 -0.232 0.000 1.294 92 W CA -0.445 56.715 57.345 -0.308 0.000 1.231 92 W CB 0.397 29.726 29.460 -0.219 0.000 1.143 92 W HN 0.385 nan 8.180 nan 0.000 0.571 93 D N 1.738 122.236 120.400 0.162 0.000 2.377 93 D HA 0.018 4.658 4.640 -0.000 0.000 0.245 93 D C -0.259 176.062 176.300 0.035 0.000 1.196 93 D CA -0.384 53.648 54.000 0.052 0.000 0.962 93 D CB 0.673 41.509 40.800 0.060 0.000 1.127 93 D HN 0.192 nan 8.370 nan 0.000 0.471 94 K N 1.212 121.608 120.400 -0.007 0.000 2.491 94 K HA -0.133 4.186 4.320 -0.000 0.000 0.279 94 K C -0.116 176.458 176.600 -0.044 0.000 1.026 94 K CA 0.574 56.845 56.287 -0.027 0.000 1.070 94 K CB -0.356 32.123 32.500 -0.035 0.000 0.887 94 K HN 0.557 nan 8.250 nan 0.000 0.481 95 N N 1.657 120.321 118.700 -0.061 0.000 2.782 95 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 95 N C -1.015 174.420 175.510 -0.125 0.000 1.101 95 N CA 0.720 53.716 53.050 -0.089 0.000 0.764 95 N CB -0.410 38.029 38.487 -0.081 0.000 1.122 95 N HN 0.609 nan 8.380 nan 0.000 0.561 96 Q N -0.252 119.463 119.800 -0.142 0.000 2.351 96 Q HA 0.534 4.874 4.340 -0.000 0.000 0.273 96 Q C -2.406 173.212 176.000 -0.636 0.000 1.077 96 Q CA -1.558 54.086 55.803 -0.265 0.000 0.843 96 Q CB 1.497 30.186 28.738 -0.081 0.000 1.367 96 Q HN 0.040 nan 8.270 nan 0.000 0.449 97 P HA 0.188 nan 4.420 nan 0.000 0.279 97 P C -0.484 176.674 177.300 -0.236 0.000 1.252 97 P CA -0.185 62.441 63.100 -0.790 0.000 0.811 97 P CB 0.969 31.935 31.700 -1.225 0.000 1.035 98 D N -1.906 118.464 120.400 -0.049 0.000 2.525 98 D HA -0.003 4.637 4.640 -0.000 0.000 0.231 98 D C 0.217 176.651 176.300 0.222 0.000 1.216 98 D CA -0.306 53.744 54.000 0.083 0.000 0.813 98 D CB -1.268 39.550 40.800 0.030 0.000 1.108 98 D HN 0.571 nan 8.370 nan 0.000 0.524 99 H N 0.159 119.268 119.070 0.064 0.000 2.626 99 H HA -0.258 4.298 4.556 -0.000 0.000 0.317 99 H C -0.690 174.614 175.328 -0.040 0.000 1.140 99 H CA 0.104 56.071 56.048 -0.135 0.000 1.134 99 H CB -1.943 27.706 29.762 -0.189 0.000 1.486 99 H HN 0.409 nan 8.280 nan 0.000 0.417 100 Y N 1.607 121.900 120.300 -0.012 0.000 2.865 100 Y HA -0.217 4.333 4.550 -0.000 0.000 0.338 100 Y C 1.260 177.126 175.900 -0.057 0.000 1.269 100 Y CA 0.896 58.982 58.100 -0.023 0.000 1.585 100 Y CB 0.214 38.661 38.460 -0.022 0.000 1.224 100 Y HN 0.518 nan 8.280 nan 0.000 0.554 101 Q N 3.622 123.234 119.800 -0.314 0.000 2.468 101 Q HA -0.452 3.888 4.340 -0.000 0.000 0.256 101 Q C 0.073 175.958 176.000 -0.192 0.000 0.984 101 Q CA 0.852 56.446 55.803 -0.347 0.000 1.110 101 Q CB -1.290 27.117 28.738 -0.552 0.000 1.527 101 Q HN 0.959 nan 8.270 nan 0.000 0.535 102 N N -1.135 117.479 118.700 -0.144 0.000 2.741 102 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 102 N C 0.347 175.721 175.510 -0.227 0.000 1.115 102 N CA 1.795 54.757 53.050 -0.147 0.000 0.724 102 N CB -0.481 37.982 38.487 -0.040 0.000 1.090 102 N HN 0.386 nan 8.380 nan 0.000 0.558 103 K N 0.796 120.980 120.400 -0.360 0.000 2.477 103 K HA 0.219 4.539 4.320 -0.000 0.000 0.208 103 K C -0.536 175.758 176.600 -0.510 0.000 1.117 103 K CA 0.330 56.429 56.287 -0.313 0.000 1.039 103 K CB 0.688 33.103 32.500 -0.142 0.000 0.937 103 K HN 0.234 nan 8.250 nan 0.000 0.570 104 E N 0.132 119.847 120.200 -0.809 0.000 2.114 104 E HA 0.249 4.599 4.350 -0.000 0.000 0.266 104 E C -0.684 175.401 176.600 -0.858 0.000 0.896 104 E CA -0.273 55.798 56.400 -0.549 0.000 0.750 104 E CB 0.703 30.319 29.700 -0.140 0.000 1.121 104 E HN 0.123 nan 8.360 nan 0.000 0.413 105 F N 0.174 120.123 119.950 -0.003 0.000 2.856 105 F HA 0.230 4.757 4.527 -0.000 0.000 0.338 105 F C 0.326 176.086 175.800 -0.068 0.000 1.100 105 F CA -0.399 57.557 58.000 -0.073 0.000 1.150 105 F CB 0.908 39.732 39.000 -0.293 0.000 1.101 105 F HN 0.309 nan 8.300 nan 0.000 0.548 106 c N 1.163 119.776 118.600 0.023 0.000 2.493 106 c HA 0.774 5.344 4.570 -0.000 0.000 0.326 106 c C 0.269 174.479 174.090 0.200 0.000 1.200 106 c CA -1.046 55.117 56.329 -0.276 0.000 1.739 106 c CB 1.719 43.703 42.510 -0.877 0.000 2.300 106 c HN -0.045 nan 8.230 nan 0.000 0.500 107 V N 2.972 123.018 119.914 0.220 0.000 2.532 107 V HA 0.579 4.698 4.120 -0.000 0.000 0.295 107 V C -0.056 176.331 176.094 0.488 0.000 1.041 107 V CA -0.282 62.199 62.300 0.302 0.000 0.926 107 V CB 1.563 33.372 31.823 -0.024 0.000 0.992 107 V HN 1.010 nan 8.190 nan 0.000 0.457 108 E N 4.129 124.524 120.200 0.326 0.000 2.343 108 E HA 0.660 5.010 4.350 -0.000 0.000 0.270 108 E C -1.556 175.105 176.600 0.101 0.000 0.895 108 E CA -1.024 55.509 56.400 0.222 0.000 0.767 108 E CB 2.193 31.881 29.700 -0.020 0.000 1.248 108 E HN 0.459 nan 8.360 nan 0.000 0.440 109 L N 1.863 123.149 121.223 0.104 0.000 2.331 109 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 109 L C -0.356 176.586 176.870 0.119 0.000 1.106 109 L CA -1.113 53.825 54.840 0.164 0.000 0.824 109 L CB 1.352 43.561 42.059 0.250 0.000 1.142 109 L HN 0.427 nan 8.230 nan 0.000 0.443 110 V N 2.979 122.923 119.914 0.050 0.000 2.389 110 V HA -0.006 4.114 4.120 -0.000 0.000 0.264 110 V C 1.210 177.110 176.094 -0.323 0.000 1.049 110 V CA 0.268 62.522 62.300 -0.077 0.000 0.932 110 V CB 1.130 32.930 31.823 -0.038 0.000 1.011 110 V HN 0.992 nan 8.190 nan 0.000 0.475 111 S N 4.598 120.025 115.700 -0.455 0.000 2.365 111 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 111 S C 1.727 175.997 174.600 -0.549 0.000 1.039 111 S CA 1.839 59.506 58.200 -0.889 0.000 1.033 111 S CB -0.242 62.754 63.200 -0.340 0.000 0.887 111 S HN 0.699 nan 8.310 nan 0.000 0.447 112 L N 0.993 122.048 121.223 -0.280 0.000 2.353 112 L HA -0.060 4.279 4.340 -0.000 0.000 0.220 112 L C 2.415 179.188 176.870 -0.161 0.000 1.133 112 L CA 1.527 56.261 54.840 -0.178 0.000 0.798 112 L CB -0.735 41.256 42.059 -0.113 0.000 0.922 112 L HN 0.548 nan 8.230 nan 0.000 0.445 113 T N -4.023 110.421 114.554 -0.183 0.000 3.144 113 T HA 0.241 4.591 4.350 -0.000 0.000 0.249 113 T C 1.304 175.929 174.700 -0.124 0.000 1.089 113 T CA 0.348 62.376 62.100 -0.121 0.000 0.989 113 T CB 0.438 69.257 68.868 -0.083 0.000 0.992 113 T HN 0.425 nan 8.240 nan 0.000 0.540 114 G N 1.240 109.909 108.800 -0.219 0.000 2.149 114 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.235 114 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.235 114 G C 0.330 175.232 174.900 0.004 0.000 1.018 114 G CA -0.097 44.934 45.100 -0.114 0.000 0.728 114 G HN 0.675 nan 8.290 nan 0.000 0.508 115 Y N -2.843 117.478 120.300 0.035 0.000 4.409 115 Y HA -0.332 4.218 4.550 -0.000 0.000 0.228 115 Y C 1.979 177.918 175.900 0.065 0.000 1.108 115 Y CA 1.654 59.787 58.100 0.054 0.000 1.955 115 Y CB -1.712 36.782 38.460 0.057 0.000 1.615 115 Y HN 0.545 nan 8.280 nan 0.000 0.665 116 R N -0.092 120.459 120.500 0.085 0.000 2.112 116 R HA 0.251 4.591 4.340 -0.000 0.000 0.216 116 R C 0.390 176.676 176.300 -0.023 0.000 1.080 116 R CA 0.760 56.881 56.100 0.035 0.000 0.996 116 R CB 0.239 30.524 30.300 -0.025 0.000 0.902 116 R HN 0.214 nan 8.270 nan 0.000 0.449 117 L N 0.210 121.422 121.223 -0.019 0.000 2.322 117 L HA 0.390 4.730 4.340 -0.000 0.000 0.269 117 L C -0.701 176.259 176.870 0.150 0.000 1.012 117 L CA -1.109 53.683 54.840 -0.081 0.000 0.815 117 L CB 1.078 43.086 42.059 -0.085 0.000 1.295 117 L HN -0.074 nan 8.230 nan 0.000 0.438 118 W N 0.726 121.945 121.300 -0.134 0.000 2.509 118 W HA 0.506 5.166 4.660 -0.000 0.000 0.351 118 W C -0.161 176.457 176.519 0.166 0.000 1.107 118 W CA -0.963 56.319 57.345 -0.105 0.000 1.264 118 W CB 0.664 29.834 29.460 -0.483 0.000 1.312 118 W HN 0.363 nan 8.180 nan 0.000 0.608 119 N N 1.240 120.208 118.700 0.447 0.000 2.324 119 N HA 0.155 4.895 4.740 -0.000 0.000 0.285 119 N C -1.611 174.108 175.510 0.350 0.000 1.076 119 N CA -0.472 52.793 53.050 0.358 0.000 0.864 119 N CB 1.400 39.989 38.487 0.171 0.000 1.632 119 N HN 0.327 nan 8.380 nan 0.000 0.478 120 D N 1.120 121.664 120.400 0.240 0.000 2.304 120 D HA 0.320 4.960 4.640 -0.000 0.000 0.250 120 D C -0.413 176.011 176.300 0.207 0.000 1.107 120 D CA -0.032 54.114 54.000 0.245 0.000 0.885 120 D CB 1.621 42.571 40.800 0.251 0.000 1.192 120 D HN 0.478 nan 8.370 nan 0.000 0.436 121 Q N 1.169 121.127 119.800 0.264 0.000 2.495 121 Q HA 0.414 4.754 4.340 -0.000 0.000 0.287 121 Q C -1.437 174.708 176.000 0.242 0.000 1.078 121 Q CA -1.053 54.899 55.803 0.248 0.000 0.793 121 Q CB 1.915 30.824 28.738 0.285 0.000 1.459 121 Q HN 0.321 nan 8.270 nan 0.000 0.422 122 V N 2.680 122.712 119.914 0.196 0.000 2.557 122 V HA -0.088 4.032 4.120 -0.000 0.000 0.301 122 V C 1.034 177.295 176.094 0.278 0.000 1.026 122 V CA 0.288 62.678 62.300 0.150 0.000 1.137 122 V CB 0.252 32.149 31.823 0.124 0.000 0.917 122 V HN 1.034 nan 8.190 nan 0.000 0.484 123 c N 3.241 121.933 118.600 0.153 0.000 2.419 123 c HA -0.070 4.500 4.570 -0.000 0.000 0.281 123 c C 2.123 176.338 174.090 0.207 0.000 1.336 123 c CA 0.237 56.617 56.329 0.085 0.000 1.770 123 c CB -0.929 41.554 42.510 -0.045 0.000 1.929 123 c HN 0.890 nan 8.230 nan 0.000 0.509 124 E N 1.331 121.659 120.200 0.212 0.000 2.502 124 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 124 E C 0.819 177.586 176.600 0.278 0.000 1.062 124 E CA 0.163 56.688 56.400 0.210 0.000 0.867 124 E CB -0.071 29.710 29.700 0.135 0.000 0.888 124 E HN 0.573 nan 8.360 nan 0.000 0.510 125 S N 1.790 117.725 115.700 0.392 0.000 2.584 125 S HA 0.155 4.625 4.470 -0.000 0.000 0.270 125 S C 0.426 175.265 174.600 0.398 0.000 1.346 125 S CA -0.243 58.151 58.200 0.324 0.000 1.018 125 S CB 0.843 64.198 63.200 0.259 0.000 0.899 125 S HN -0.048 nan 8.310 nan 0.000 0.542 126 K N 2.735 123.262 120.400 0.210 0.000 2.240 126 K HA 0.562 4.882 4.320 -0.000 0.000 0.271 126 K C -1.023 175.589 176.600 0.020 0.000 1.018 126 K CA -0.530 55.875 56.287 0.196 0.000 0.874 126 K CB 0.869 33.454 32.500 0.141 0.000 1.098 126 K HN 0.462 nan 8.250 nan 0.000 0.458 127 D N 0.222 120.587 120.400 -0.059 0.000 2.531 127 D HA 0.511 5.151 4.640 -0.000 0.000 0.244 127 D C -0.319 175.990 176.300 0.016 0.000 1.090 127 D CA -0.596 53.235 54.000 -0.282 0.000 0.989 127 D CB 1.684 41.862 40.800 -1.037 0.000 1.433 127 D HN 0.467 nan 8.370 nan 0.000 0.492 128 A N -0.148 122.665 122.820 -0.011 0.000 2.267 128 A HA 0.733 5.053 4.320 -0.000 0.000 0.271 128 A C -0.672 177.025 177.584 0.188 0.000 1.131 128 A CA -0.096 51.959 52.037 0.030 0.000 0.818 128 A CB 0.087 18.946 19.000 -0.236 0.000 1.118 128 A HN 0.498 nan 8.150 nan 0.000 0.501 129 F N -2.900 117.046 119.950 -0.006 0.000 2.645 129 F HA 0.629 5.156 4.527 -0.000 0.000 0.310 129 F C -1.257 174.601 175.800 0.095 0.000 1.102 129 F CA -1.223 56.840 58.000 0.104 0.000 0.952 129 F CB 1.422 40.520 39.000 0.164 0.000 1.326 129 F HN 0.417 nan 8.300 nan 0.000 0.456 130 L N 3.298 124.708 121.223 0.312 0.000 2.277 130 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 130 L C -0.987 176.098 176.870 0.358 0.000 1.028 130 L CA -0.427 54.558 54.840 0.243 0.000 0.835 130 L CB 0.749 42.971 42.059 0.271 0.000 1.215 130 L HN 0.899 nan 8.230 nan 0.000 0.425 131 c N 3.291 122.100 118.600 0.349 0.000 2.398 131 c HA 0.419 4.989 4.570 -0.000 0.000 0.364 131 c C 0.284 174.589 174.090 0.359 0.000 1.219 131 c CA -0.429 56.137 56.329 0.395 0.000 2.312 131 c CB 1.429 44.239 42.510 0.500 0.000 2.428 131 c HN 0.712 nan 8.230 nan 0.000 0.564 132 Q N 1.379 121.354 119.800 0.293 0.000 2.304 132 Q HA 0.643 4.983 4.340 -0.000 0.000 0.270 132 Q C -1.624 174.418 176.000 0.070 0.000 1.035 132 Q CA -0.223 55.598 55.803 0.030 0.000 0.781 132 Q CB 1.521 30.223 28.738 -0.060 0.000 1.261 132 Q HN 0.899 nan 8.270 nan 0.000 0.444 133 c N 2.668 121.264 118.600 -0.006 0.000 2.994 133 c HA 0.579 5.149 4.570 -0.000 0.000 0.304 133 c C -1.087 172.872 174.090 -0.217 0.000 1.273 133 c CA -0.872 55.352 56.329 -0.175 0.000 1.537 133 c CB 2.227 44.448 42.510 -0.482 0.000 2.001 133 c HN 0.834 nan 8.230 nan 0.000 0.471 134 K N 1.064 121.294 120.400 -0.283 0.000 2.265 134 K HA 0.665 4.985 4.320 -0.000 0.000 0.267 134 K C -1.093 175.320 176.600 -0.311 0.000 0.994 134 K CA 0.071 56.251 56.287 -0.180 0.000 0.860 134 K CB 0.882 33.307 32.500 -0.125 0.000 1.099 134 K HN 0.416 nan 8.250 nan 0.000 0.448 135 F N 0.000 119.847 119.950 -0.171 0.000 2.286 135 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 135 F CA 0.000 57.896 58.000 -0.173 0.000 1.383 135 F CB 0.000 38.866 39.000 -0.224 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574