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 3hm2_1_E DATA FIRST_RESID 3 DATA SEQUENCE GQLTKQHVRA LAISALAPKP HETLWDIGXX XGSIAIEWLR STPQTTAVCF DATA SEQUENCE EISEERRERI LSNAINLGVS DRIAVQQGAP RAFDDVPDNP DVIFIGGGLT DATA SEQUENCE APGVFAAAWK RLPVGGRLVA NAVTVESEQX LWALRKQFGG TISSFAISHE DATA SEQUENCE HTVGSFITXK PALPVHQWTV VKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.867 174.900 -0.055 0.000 0.946 3 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 4 Q N 0.119 119.883 119.800 -0.060 0.000 2.254 4 Q HA 0.337 4.677 4.340 0.000 0.000 0.259 4 Q C 2.004 177.969 176.000 -0.058 0.000 0.815 4 Q CA 0.657 56.433 55.803 -0.044 0.000 0.961 4 Q CB -0.123 28.601 28.738 -0.023 0.000 1.140 4 Q HN 0.637 nan 8.270 nan 0.000 0.502 5 L N -1.253 119.920 121.223 -0.084 0.000 2.599 5 L HA 0.338 4.678 4.340 0.000 0.000 0.230 5 L C 0.969 177.777 176.870 -0.103 0.000 1.141 5 L CA 0.448 55.223 54.840 -0.110 0.000 0.877 5 L CB -0.681 41.306 42.059 -0.120 0.000 1.009 5 L HN -0.054 nan 8.230 nan 0.000 0.447 6 T N -0.294 114.190 114.554 -0.116 0.000 2.685 6 T HA -0.259 4.091 4.350 0.000 0.000 0.268 6 T C 1.775 176.573 174.700 0.164 0.000 1.034 6 T CA 2.031 64.122 62.100 -0.016 0.000 1.149 6 T CB -0.213 68.583 68.868 -0.120 0.000 0.860 6 T HN 0.436 nan 8.240 nan 0.000 0.449 7 K N 0.674 121.106 120.400 0.052 0.000 2.365 7 K HA 0.034 4.354 4.320 0.000 0.000 0.197 7 K C 2.372 178.986 176.600 0.023 0.000 1.042 7 K CA 0.456 56.780 56.287 0.063 0.000 0.987 7 K CB -0.050 32.474 32.500 0.040 0.000 0.779 7 K HN 0.407 nan 8.250 nan 0.000 0.484 8 Q N -0.295 119.465 119.800 -0.066 0.000 2.172 8 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 8 Q C 1.571 177.494 176.000 -0.129 0.000 0.964 8 Q CA 1.073 56.795 55.803 -0.134 0.000 0.855 8 Q CB 0.140 28.743 28.738 -0.226 0.000 0.918 8 Q HN 0.458 nan 8.270 nan 0.000 0.444 9 H N -0.817 118.271 119.070 0.031 0.000 2.326 9 H HA -0.097 4.459 4.556 0.000 0.000 0.301 9 H C 2.256 177.575 175.328 -0.015 0.000 1.081 9 H CA 1.565 57.623 56.048 0.015 0.000 1.334 9 H CB -0.166 29.633 29.762 0.062 0.000 1.385 9 H HN 0.134 nan 8.280 nan 0.000 0.504 10 V N 1.469 121.480 119.914 0.163 0.000 2.237 10 V HA -0.257 3.863 4.120 0.000 0.000 0.245 10 V C 2.675 178.824 176.094 0.093 0.000 1.046 10 V CA 2.087 64.468 62.300 0.136 0.000 1.007 10 V CB -0.563 31.373 31.823 0.188 0.000 0.638 10 V HN 0.362 nan 8.190 nan 0.000 0.445 11 R N 0.706 121.244 120.500 0.064 0.000 2.261 11 R HA -0.161 4.179 4.340 0.000 0.000 0.236 11 R C 1.947 178.246 176.300 -0.001 0.000 1.141 11 R CA 1.619 57.727 56.100 0.014 0.000 1.001 11 R CB -0.348 29.944 30.300 -0.013 0.000 0.866 11 R HN 0.486 nan 8.270 nan 0.000 0.468 12 A N 0.785 123.602 122.820 -0.005 0.000 1.930 12 A HA 0.040 4.360 4.320 0.000 0.000 0.215 12 A C 2.023 179.583 177.584 -0.041 0.000 1.176 12 A CA 0.673 52.696 52.037 -0.023 0.000 0.632 12 A CB -0.086 18.900 19.000 -0.023 0.000 0.819 12 A HN 0.347 nan 8.150 nan 0.000 0.445 13 L N -1.177 120.000 121.223 -0.077 0.000 2.375 13 L HA 0.092 4.432 4.340 0.000 0.000 0.215 13 L C 2.792 179.672 176.870 0.017 0.000 1.108 13 L CA 0.644 55.385 54.840 -0.165 0.000 0.830 13 L CB -0.178 41.532 42.059 -0.581 0.000 0.959 13 L HN 0.389 nan 8.230 nan 0.000 0.457 14 A N 0.335 123.218 122.820 0.105 0.000 1.855 14 A HA -0.068 4.252 4.320 0.000 0.000 0.213 14 A C 2.064 179.738 177.584 0.148 0.000 1.195 14 A CA 0.878 53.039 52.037 0.207 0.000 0.610 14 A CB -0.363 18.805 19.000 0.281 0.000 0.837 14 A HN 0.186 nan 8.150 nan 0.000 0.444 15 I N 0.386 121.006 120.570 0.083 0.000 2.700 15 I HA -0.132 4.038 4.170 0.000 0.000 0.261 15 I C 2.435 178.605 176.117 0.089 0.000 1.219 15 I CA 1.537 62.900 61.300 0.104 0.000 1.463 15 I CB -1.010 37.028 38.000 0.063 0.000 1.092 15 I HN 0.349 nan 8.210 nan 0.000 0.452 16 S N 0.502 116.236 115.700 0.056 0.000 2.425 16 S HA 0.062 4.532 4.470 0.000 0.000 0.225 16 S C 2.177 176.822 174.600 0.075 0.000 1.024 16 S CA 0.972 59.197 58.200 0.041 0.000 0.951 16 S CB 0.121 63.323 63.200 0.003 0.000 0.796 16 S HN 0.479 nan 8.310 nan 0.000 0.498 17 A N 0.920 123.806 122.820 0.109 0.000 2.015 17 A HA 0.150 4.470 4.320 0.000 0.000 0.219 17 A C 1.957 179.621 177.584 0.134 0.000 1.163 17 A CA 0.903 53.018 52.037 0.130 0.000 0.646 17 A CB -0.445 18.659 19.000 0.173 0.000 0.806 17 A HN 0.554 nan 8.150 nan 0.000 0.448 18 L N -1.783 119.546 121.223 0.177 0.000 2.307 18 L HA 0.214 4.554 4.340 0.000 0.000 0.211 18 L C 1.452 178.470 176.870 0.246 0.000 1.099 18 L CA 0.470 55.457 54.840 0.245 0.000 0.816 18 L CB -0.358 41.925 42.059 0.373 0.000 0.952 18 L HN 0.473 nan 8.230 nan 0.000 0.455 19 A N -0.084 122.826 122.820 0.150 0.000 2.475 19 A HA -0.122 4.198 4.320 0.000 0.000 0.295 19 A C -2.123 175.463 177.584 0.003 0.000 1.457 19 A CA -0.578 51.495 52.037 0.061 0.000 0.734 19 A CB -2.214 16.820 19.000 0.056 0.000 1.118 19 A HN 0.165 nan 8.150 nan 0.000 0.400 20 P HA 0.275 nan 4.420 nan 0.000 0.262 20 P C 0.105 177.175 177.300 -0.383 0.000 1.182 20 P CA 0.814 63.558 63.100 -0.594 0.000 0.761 20 P CB 0.419 31.598 31.700 -0.868 0.000 0.795 21 K N 4.888 125.106 120.400 -0.303 0.000 2.371 21 K HA 0.480 4.800 4.320 0.000 0.000 0.251 21 K C -2.568 173.933 176.600 -0.164 0.000 0.934 21 K CA -2.383 53.810 56.287 -0.158 0.000 0.798 21 K CB 1.284 33.767 32.500 -0.028 0.000 1.204 21 K HN 0.190 nan 8.250 nan 0.000 0.427 22 P HA -0.064 nan 4.420 nan 0.000 0.264 22 P C -0.687 176.468 177.300 -0.243 0.000 1.183 22 P CA 0.668 63.570 63.100 -0.330 0.000 0.763 22 P CB 0.323 31.786 31.700 -0.394 0.000 0.807 23 H N -1.573 117.499 119.070 0.004 0.000 3.863 23 H HA -0.143 4.413 4.556 0.000 0.000 0.160 23 H C -0.104 175.276 175.328 0.087 0.000 0.870 23 H CA 0.829 56.899 56.048 0.038 0.000 1.247 23 H CB -1.612 28.161 29.762 0.018 0.000 0.921 23 H HN 0.558 nan 8.280 nan 0.000 0.421 24 E N 1.736 122.062 120.200 0.210 0.000 2.366 24 E HA 0.371 4.721 4.350 0.000 0.000 0.266 24 E C 0.038 176.887 176.600 0.413 0.000 1.051 24 E CA 0.149 56.730 56.400 0.303 0.000 0.884 24 E CB 0.915 30.859 29.700 0.407 0.000 1.006 24 E HN 0.091 nan 8.360 nan 0.000 0.417 25 T N 2.769 117.471 114.554 0.246 0.000 2.786 25 T HA 0.324 4.674 4.350 0.000 0.000 0.283 25 T C -0.698 173.965 174.700 -0.060 0.000 0.992 25 T CA -0.642 61.561 62.100 0.172 0.000 0.954 25 T CB 0.517 69.464 68.868 0.132 0.000 0.934 25 T HN 0.212 nan 8.240 nan 0.000 0.440 26 L N 3.136 124.178 121.223 -0.302 0.000 2.357 26 L HA 0.724 5.064 4.340 0.000 0.000 0.273 26 L C -1.557 175.375 176.870 0.103 0.000 1.080 26 L CA -0.394 54.106 54.840 -0.568 0.000 0.803 26 L CB 0.632 41.747 42.059 -1.574 0.000 1.174 26 L HN 0.571 nan 8.230 nan 0.000 0.443 27 W N 3.255 124.463 121.300 -0.153 0.000 2.417 27 W HA 0.330 4.991 4.660 0.000 0.000 0.315 27 W C -0.649 175.964 176.519 0.158 0.000 1.045 27 W CA -0.957 56.450 57.345 0.104 0.000 1.221 27 W CB 1.120 30.676 29.460 0.160 0.000 1.309 27 W HN 0.467 nan 8.180 nan 0.000 0.453 28 D N 3.806 124.448 120.400 0.402 0.000 2.443 28 D HA 0.315 4.955 4.640 0.000 0.000 0.221 28 D C -0.696 175.894 176.300 0.483 0.000 1.097 28 D CA -0.261 53.995 54.000 0.427 0.000 0.865 28 D CB 0.293 41.214 40.800 0.202 0.000 1.034 28 D HN 0.205 nan 8.370 nan 0.000 0.511 29 I N 3.497 124.336 120.570 0.448 0.000 2.312 29 I HA 0.602 4.772 4.170 0.000 0.000 0.291 29 I C 1.096 177.357 176.117 0.240 0.000 1.031 29 I CA 0.247 61.738 61.300 0.318 0.000 1.293 29 I CB 1.221 39.352 38.000 0.217 0.000 1.403 29 I HN 0.551 nan 8.210 nan 0.000 0.484 35 S N 0.586 116.282 115.700 -0.007 0.000 2.414 35 S HA 0.116 4.586 4.470 0.000 0.000 0.227 35 S C 2.245 176.808 174.600 -0.062 0.000 1.022 35 S CA 0.967 59.153 58.200 -0.023 0.000 0.958 35 S CB -0.178 63.015 63.200 -0.011 0.000 0.797 35 S HN 0.063 nan 8.310 nan 0.000 0.493 36 I N 3.099 123.577 120.570 -0.153 0.000 2.142 36 I HA -0.093 4.077 4.170 0.000 0.000 0.240 36 I C 3.133 179.192 176.117 -0.097 0.000 1.078 36 I CA 1.349 62.493 61.300 -0.260 0.000 1.343 36 I CB -1.975 35.562 38.000 -0.771 0.000 1.046 36 I HN 0.445 nan 8.210 nan 0.000 0.405 37 A N 0.717 123.490 122.820 -0.078 0.000 1.948 37 A HA -0.206 4.114 4.320 0.000 0.000 0.220 37 A C 2.370 180.013 177.584 0.099 0.000 1.177 37 A CA 1.790 53.826 52.037 -0.002 0.000 0.636 37 A CB -0.685 18.310 19.000 -0.009 0.000 0.815 37 A HN 0.442 nan 8.150 nan 0.000 0.449 38 I N -1.678 118.926 120.570 0.057 0.000 2.494 38 I HA -0.101 4.069 4.170 0.000 0.000 0.250 38 I C 2.402 178.558 176.117 0.065 0.000 1.112 38 I CA 1.229 62.564 61.300 0.059 0.000 1.438 38 I CB -0.248 37.765 38.000 0.021 0.000 1.111 38 I HN 0.393 nan 8.210 nan 0.000 0.431 39 E N 1.266 121.492 120.200 0.044 0.000 2.209 39 E HA -0.283 4.067 4.350 0.000 0.000 0.196 39 E C 2.043 178.694 176.600 0.085 0.000 0.993 39 E CA 1.514 57.935 56.400 0.034 0.000 0.819 39 E CB -0.272 29.429 29.700 0.001 0.000 0.745 39 E HN 0.582 nan 8.360 nan 0.000 0.477 40 W N 0.620 121.881 121.300 -0.066 0.000 2.443 40 W HA -0.104 4.556 4.660 0.000 0.000 0.296 40 W C 1.330 177.828 176.519 -0.035 0.000 1.202 40 W CA 0.868 58.184 57.345 -0.049 0.000 1.312 40 W CB -0.431 29.004 29.460 -0.041 0.000 1.120 40 W HN 0.133 nan 8.180 nan 0.000 0.536 41 L N 0.966 122.305 121.223 0.193 0.000 2.046 41 L HA -0.148 4.192 4.340 0.000 0.000 0.208 41 L C 2.833 179.671 176.870 -0.054 0.000 1.077 41 L CA 1.366 56.237 54.840 0.052 0.000 0.747 41 L CB -0.949 41.179 42.059 0.115 0.000 0.896 41 L HN -0.215 nan 8.230 nan 0.000 0.432 42 R N -0.109 120.374 120.500 -0.028 0.000 2.316 42 R HA -0.063 4.277 4.340 0.000 0.000 0.202 42 R C 2.355 178.603 176.300 -0.087 0.000 1.029 42 R CA 1.200 57.271 56.100 -0.049 0.000 1.018 42 R CB -0.125 30.158 30.300 -0.028 0.000 0.888 42 R HN 0.519 nan 8.270 nan 0.000 0.471 43 S N -1.212 114.408 115.700 -0.133 0.000 2.458 43 S HA 0.016 4.487 4.470 0.000 0.000 0.223 43 S C 0.644 175.119 174.600 -0.208 0.000 1.019 43 S CA 0.194 58.294 58.200 -0.166 0.000 0.937 43 S CB 0.483 63.570 63.200 -0.187 0.000 0.788 43 S HN 0.006 nan 8.310 nan 0.000 0.511 44 T N 3.045 117.441 114.554 -0.263 0.000 3.143 44 T HA 0.516 4.866 4.350 0.000 0.000 0.312 44 T C -3.164 171.406 174.700 -0.217 0.000 0.986 44 T CA -1.293 60.646 62.100 -0.269 0.000 1.024 44 T CB 2.024 70.651 68.868 -0.402 0.000 1.030 44 T HN -0.065 nan 8.240 nan 0.000 0.448 45 P HA 0.139 nan 4.420 nan 0.000 0.270 45 P C 0.375 177.569 177.300 -0.176 0.000 1.227 45 P CA 0.309 63.330 63.100 -0.131 0.000 0.788 45 P CB 0.254 31.891 31.700 -0.104 0.000 0.926 46 Q N -3.363 116.356 119.800 -0.135 0.000 2.342 46 Q HA -0.158 4.182 4.340 0.000 0.000 0.196 46 Q C -0.045 175.871 176.000 -0.140 0.000 0.629 46 Q CA 1.346 57.044 55.803 -0.176 0.000 1.365 46 Q CB -2.591 25.900 28.738 -0.412 0.000 1.406 46 Q HN 0.727 nan 8.270 nan 0.000 0.840 47 T N -1.663 112.833 114.554 -0.097 0.000 2.943 47 T HA 0.689 5.039 4.350 0.000 0.000 0.284 47 T C 0.308 175.125 174.700 0.195 0.000 1.015 47 T CA 0.056 62.180 62.100 0.041 0.000 1.042 47 T CB 2.267 71.029 68.868 -0.177 0.000 1.055 47 T HN 0.251 nan 8.240 nan 0.000 0.500 48 T N -2.069 112.704 114.554 0.366 0.000 2.907 48 T HA 0.843 5.193 4.350 0.000 0.000 0.290 48 T C -0.801 174.091 174.700 0.320 0.000 1.066 48 T CA -0.882 61.397 62.100 0.297 0.000 1.012 48 T CB 1.576 70.554 68.868 0.184 0.000 1.184 48 T HN 1.357 nan 8.240 nan 0.000 0.522 49 A N 0.539 123.466 122.820 0.180 0.000 2.574 49 A HA 0.717 5.037 4.320 0.000 0.000 0.297 49 A C -1.352 176.254 177.584 0.036 0.000 1.062 49 A CA -0.795 51.292 52.037 0.082 0.000 0.686 49 A CB 1.815 20.840 19.000 0.041 0.000 1.285 49 A HN 1.024 nan 8.150 nan 0.000 0.403 50 V N 0.766 120.682 119.914 0.004 0.000 2.407 50 V HA 0.423 4.543 4.120 0.000 0.000 0.291 50 V C -0.294 175.573 176.094 -0.380 0.000 1.018 50 V CA -0.674 61.450 62.300 -0.294 0.000 0.842 50 V CB 1.116 32.583 31.823 -0.593 0.000 0.996 50 V HN 1.010 nan 8.190 nan 0.000 0.426 51 C N 6.138 125.187 119.300 -0.418 0.000 2.341 51 C HA 0.724 5.184 4.460 0.000 0.000 0.338 51 C C -0.397 174.281 174.990 -0.520 0.000 1.257 51 C CA -0.537 58.319 59.018 -0.270 0.000 1.883 51 C CB -0.040 27.639 27.740 -0.101 0.000 2.334 51 C HN 0.716 nan 8.230 nan 0.000 0.524 52 F N 3.941 123.851 119.950 -0.066 0.000 2.325 52 F HA 0.482 5.010 4.527 0.000 0.000 0.369 52 F C 0.134 175.902 175.800 -0.053 0.000 1.095 52 F CA -0.396 57.547 58.000 -0.094 0.000 1.082 52 F CB 0.828 39.748 39.000 -0.132 0.000 1.289 52 F HN 0.525 nan 8.300 nan 0.000 0.462 53 E N 3.229 123.458 120.200 0.049 0.000 2.241 53 E HA 0.318 4.668 4.350 0.000 0.000 0.263 53 E C 0.554 177.159 176.600 0.009 0.000 0.882 53 E CA -0.478 55.944 56.400 0.037 0.000 0.769 53 E CB 1.263 30.975 29.700 0.021 0.000 1.185 53 E HN 0.638 nan 8.360 nan 0.000 0.415 54 I N 2.710 123.286 120.570 0.011 0.000 2.236 54 I HA -0.196 3.975 4.170 0.000 0.000 0.249 54 I C 0.603 176.714 176.117 -0.009 0.000 1.102 54 I CA 1.355 62.652 61.300 -0.004 0.000 1.365 54 I CB 0.100 38.099 38.000 -0.003 0.000 1.051 54 I HN 0.481 nan 8.210 nan 0.000 0.420 55 S N 0.415 116.112 115.700 -0.004 0.000 2.452 55 S HA 0.044 4.514 4.470 0.000 0.000 0.284 55 S C 0.908 175.500 174.600 -0.013 0.000 1.171 55 S CA -0.471 57.725 58.200 -0.006 0.000 1.064 55 S CB 1.324 64.524 63.200 -0.000 0.000 0.967 55 S HN 0.433 nan 8.310 nan 0.000 0.484 56 E N 3.078 123.269 120.200 -0.016 0.000 2.268 56 E HA -0.132 4.219 4.350 0.000 0.000 0.195 56 E C 1.131 177.721 176.600 -0.016 0.000 0.995 56 E CA 1.005 57.393 56.400 -0.020 0.000 0.836 56 E CB 0.090 29.778 29.700 -0.019 0.000 0.763 56 E HN 0.778 nan 8.360 nan 0.000 0.491 57 E N 0.761 120.955 120.200 -0.011 0.000 2.047 57 E HA -0.160 4.191 4.350 0.000 0.000 0.191 57 E C 2.121 178.716 176.600 -0.007 0.000 0.987 57 E CA 0.807 57.203 56.400 -0.008 0.000 0.799 57 E CB -0.198 29.500 29.700 -0.004 0.000 0.752 57 E HN 0.292 nan 8.360 nan 0.000 0.449 58 R N 0.769 121.266 120.500 -0.006 0.000 2.092 58 R HA 0.028 4.368 4.340 0.000 0.000 0.231 58 R C 2.378 178.670 176.300 -0.013 0.000 1.119 58 R CA 0.526 56.624 56.100 -0.004 0.000 0.970 58 R CB -0.485 29.817 30.300 0.003 0.000 0.864 58 R HN 0.162 nan 8.270 nan 0.000 0.440 59 R N 1.092 121.578 120.500 -0.022 0.000 2.091 59 R HA -0.135 4.205 4.340 0.000 0.000 0.238 59 R C 2.151 178.431 176.300 -0.034 0.000 1.136 59 R CA 1.499 57.577 56.100 -0.037 0.000 0.959 59 R CB -0.072 30.200 30.300 -0.047 0.000 0.856 59 R HN 0.416 nan 8.270 nan 0.000 0.437 60 E N -0.153 120.032 120.200 -0.026 0.000 2.072 60 E HA -0.219 4.131 4.350 0.000 0.000 0.191 60 E C 2.053 178.642 176.600 -0.019 0.000 0.985 60 E CA 0.800 57.187 56.400 -0.022 0.000 0.801 60 E CB -0.131 29.558 29.700 -0.018 0.000 0.750 60 E HN 0.106 nan 8.360 nan 0.000 0.452 61 R N 1.416 121.907 120.500 -0.015 0.000 2.113 61 R HA -0.158 4.182 4.340 0.000 0.000 0.231 61 R C 2.309 178.602 176.300 -0.013 0.000 1.129 61 R CA 1.493 57.587 56.100 -0.011 0.000 0.915 61 R CB -0.857 29.439 30.300 -0.006 0.000 0.837 61 R HN 0.114 nan 8.270 nan 0.000 0.430 62 I N 0.256 120.817 120.570 -0.015 0.000 2.147 62 I HA -0.335 3.836 4.170 0.000 0.000 0.245 62 I C 2.118 178.223 176.117 -0.020 0.000 1.059 62 I CA 1.437 62.727 61.300 -0.017 0.000 1.320 62 I CB -0.361 37.624 38.000 -0.025 0.000 1.021 62 I HN 0.232 nan 8.210 nan 0.000 0.415 63 L N -0.691 120.516 121.223 -0.026 0.000 2.465 63 L HA -0.075 4.266 4.340 0.000 0.000 0.224 63 L C 2.284 179.143 176.870 -0.017 0.000 1.145 63 L CA 1.291 56.116 54.840 -0.025 0.000 0.834 63 L CB -0.227 41.813 42.059 -0.031 0.000 0.944 63 L HN 0.085 nan 8.230 nan 0.000 0.451 64 S N -0.875 114.816 115.700 -0.015 0.000 2.404 64 S HA -0.036 4.434 4.470 0.000 0.000 0.223 64 S C 1.674 176.268 174.600 -0.009 0.000 1.040 64 S CA 1.016 59.210 58.200 -0.011 0.000 0.957 64 S CB -0.197 62.997 63.200 -0.010 0.000 0.826 64 S HN 0.657 nan 8.310 nan 0.000 0.491 65 N N 1.354 120.049 118.700 -0.009 0.000 2.142 65 N HA -0.052 4.688 4.740 0.000 0.000 0.186 65 N C 2.007 177.513 175.510 -0.006 0.000 1.023 65 N CA 0.973 54.019 53.050 -0.007 0.000 0.852 65 N CB -0.242 38.242 38.487 -0.006 0.000 0.998 65 N HN 0.407 nan 8.380 nan 0.000 0.424 66 A N 1.866 124.682 122.820 -0.007 0.000 1.865 66 A HA -0.120 4.200 4.320 0.000 0.000 0.217 66 A C 2.134 179.715 177.584 -0.005 0.000 1.191 66 A CA 1.123 53.157 52.037 -0.005 0.000 0.623 66 A CB -0.784 18.211 19.000 -0.008 0.000 0.826 66 A HN 0.182 nan 8.150 nan 0.000 0.444 67 I N -0.081 120.484 120.570 -0.008 0.000 2.454 67 I HA -0.234 3.936 4.170 0.000 0.000 0.254 67 I C 1.901 178.014 176.117 -0.007 0.000 1.156 67 I CA 1.121 62.417 61.300 -0.008 0.000 1.433 67 I CB -0.392 37.602 38.000 -0.009 0.000 1.082 67 I HN 0.305 nan 8.210 nan 0.000 0.432 68 N N 0.385 119.081 118.700 -0.007 0.000 2.354 68 N HA 0.020 4.760 4.740 0.000 0.000 0.179 68 N C 1.471 176.976 175.510 -0.008 0.000 1.021 68 N CA 0.986 54.031 53.050 -0.007 0.000 0.887 68 N CB 0.162 38.645 38.487 -0.007 0.000 0.974 68 N HN 0.296 nan 8.380 nan 0.000 0.437 69 L N -2.311 118.907 121.223 -0.007 0.000 2.766 69 L HA 0.394 4.735 4.340 0.000 0.000 0.242 69 L C 1.090 177.955 176.870 -0.008 0.000 1.136 69 L CA 0.216 55.051 54.840 -0.008 0.000 0.933 69 L CB 0.686 42.739 42.059 -0.009 0.000 1.241 69 L HN 0.171 nan 8.230 nan 0.000 0.522 70 G N 0.317 109.113 108.800 -0.007 0.000 2.211 70 G HA2 -0.247 3.713 3.960 0.000 0.000 0.201 70 G HA3 -0.247 3.713 3.960 0.000 0.000 0.201 70 G C 0.618 175.516 174.900 -0.004 0.000 0.997 70 G CA 0.135 45.231 45.100 -0.007 0.000 0.652 70 G HN 0.134 nan 8.290 nan 0.000 0.500 71 V N 0.553 120.467 119.914 0.001 0.000 3.331 71 V HA 0.539 4.659 4.120 0.000 0.000 0.332 71 V C 2.086 178.187 176.094 0.012 0.000 1.341 71 V CA 1.385 63.690 62.300 0.009 0.000 1.218 71 V CB -0.037 31.796 31.823 0.017 0.000 1.152 71 V HN 0.986 nan 8.190 nan 0.000 0.445 72 S N 1.571 117.273 115.700 0.004 0.000 2.453 72 S HA -0.198 4.272 4.470 0.000 0.000 0.231 72 S C 1.551 176.153 174.600 0.002 0.000 1.005 72 S CA 1.108 59.308 58.200 0.001 0.000 0.949 72 S CB -0.583 62.614 63.200 -0.005 0.000 0.774 72 S HN 0.818 nan 8.310 nan 0.000 0.510 73 D N 0.824 121.228 120.400 0.006 0.000 2.378 73 D HA -0.046 4.594 4.640 0.000 0.000 0.227 73 D C 1.405 177.717 176.300 0.021 0.000 1.012 73 D CA 0.242 54.248 54.000 0.010 0.000 0.905 73 D CB -0.261 40.544 40.800 0.008 0.000 0.895 73 D HN 0.500 nan 8.370 nan 0.000 0.532 74 R N -0.708 119.808 120.500 0.027 0.000 2.541 74 R HA 0.366 4.706 4.340 0.000 0.000 0.332 74 R C 0.258 176.592 176.300 0.057 0.000 0.951 74 R CA -0.344 55.786 56.100 0.050 0.000 1.136 74 R CB 1.295 31.630 30.300 0.059 0.000 1.449 74 R HN 0.142 nan 8.270 nan 0.000 0.531 75 I N 0.402 120.989 120.570 0.027 0.000 2.793 75 I HA 0.535 4.705 4.170 0.000 0.000 0.313 75 I C -1.143 174.955 176.117 -0.032 0.000 0.998 75 I CA -0.722 60.581 61.300 0.005 0.000 1.140 75 I CB 1.844 39.842 38.000 -0.005 0.000 1.327 75 I HN -0.012 nan 8.210 nan 0.000 0.491 76 A N 5.974 128.745 122.820 -0.082 0.000 2.611 76 A HA 0.520 4.840 4.320 0.000 0.000 0.282 76 A C -1.370 176.062 177.584 -0.253 0.000 1.114 76 A CA -0.429 51.524 52.037 -0.139 0.000 0.800 76 A CB 0.592 19.517 19.000 -0.125 0.000 1.325 76 A HN 0.343 nan 8.150 nan 0.000 0.411 77 V N 3.280 123.066 119.914 -0.214 0.000 2.427 77 V HA 0.289 4.409 4.120 0.000 0.000 0.268 77 V C 0.204 176.112 176.094 -0.310 0.000 1.046 77 V CA -0.389 61.755 62.300 -0.260 0.000 0.970 77 V CB 0.687 32.418 31.823 -0.153 0.000 1.001 77 V HN 0.858 nan 8.190 nan 0.000 0.476 78 Q N 2.820 122.322 119.800 -0.496 0.000 2.169 78 Q HA 0.458 4.798 4.340 0.000 0.000 0.234 78 Q C 0.201 176.076 176.000 -0.209 0.000 0.980 78 Q CA -0.611 54.945 55.803 -0.411 0.000 0.941 78 Q CB 1.102 29.424 28.738 -0.693 0.000 1.199 78 Q HN 0.743 nan 8.270 nan 0.000 0.496 79 Q N -0.253 119.484 119.800 -0.106 0.000 2.335 79 Q HA 0.351 4.691 4.340 0.000 0.000 0.180 79 Q C 0.364 176.363 176.000 -0.001 0.000 1.101 79 Q CA -0.346 55.429 55.803 -0.048 0.000 1.165 79 Q CB -0.534 28.180 28.738 -0.040 0.000 1.220 79 Q HN 0.733 nan 8.270 nan 0.000 0.626 80 G N -0.451 108.336 108.800 -0.022 0.000 2.484 80 G HA2 0.319 4.279 3.960 0.000 0.000 0.235 80 G HA3 0.319 4.279 3.960 0.000 0.000 0.235 80 G C -0.319 174.497 174.900 -0.139 0.000 1.282 80 G CA 0.204 45.278 45.100 -0.044 0.000 0.857 80 G HN 0.609 nan 8.290 nan 0.000 0.571 81 A N 2.859 125.518 122.820 -0.269 0.000 2.287 81 A HA 0.651 4.971 4.320 0.000 0.000 0.273 81 A C -0.846 176.544 177.584 -0.324 0.000 1.091 81 A CA -1.051 50.618 52.037 -0.613 0.000 0.817 81 A CB 0.694 19.131 19.000 -0.938 0.000 1.069 81 A HN 0.527 nan 8.150 nan 0.000 0.492 82 P HA 0.107 nan 4.420 nan 0.000 0.255 82 P C 1.151 178.200 177.300 -0.418 0.000 1.248 82 P CA 0.043 62.829 63.100 -0.523 0.000 0.807 82 P CB 0.231 31.877 31.700 -0.089 0.000 1.150 83 R N 1.933 122.289 120.500 -0.240 0.000 2.070 83 R HA -0.035 4.305 4.340 0.000 0.000 0.233 83 R C 2.048 178.297 176.300 -0.086 0.000 1.137 83 R CA 1.975 58.010 56.100 -0.108 0.000 0.945 83 R CB -1.560 28.701 30.300 -0.065 0.000 0.845 83 R HN 0.068 nan 8.270 nan 0.000 0.430 84 A N -0.235 122.508 122.820 -0.127 0.000 2.131 84 A HA -0.114 4.206 4.320 0.000 0.000 0.220 84 A C 1.766 179.429 177.584 0.131 0.000 1.158 84 A CA 1.205 53.242 52.037 -0.001 0.000 0.665 84 A CB -0.858 18.177 19.000 0.058 0.000 0.795 84 A HN 0.393 nan 8.150 nan 0.000 0.460 85 F N 1.042 121.003 119.950 0.019 0.000 2.192 85 F HA -0.175 4.352 4.527 0.000 0.000 0.301 85 F C 1.841 177.686 175.800 0.075 0.000 1.079 85 F CA 1.118 59.110 58.000 -0.014 0.000 1.303 85 F CB -0.673 38.315 39.000 -0.020 0.000 1.024 85 F HN 0.325 nan 8.300 nan 0.000 0.494 86 D N -0.195 120.352 120.400 0.245 0.000 2.264 86 D HA -0.135 4.506 4.640 0.000 0.000 0.208 86 D C 1.372 177.749 176.300 0.127 0.000 0.966 86 D CA 1.101 55.197 54.000 0.160 0.000 0.864 86 D CB -0.330 40.532 40.800 0.104 0.000 0.933 86 D HN 0.293 nan 8.370 nan 0.000 0.499 87 D N -0.012 120.458 120.400 0.117 0.000 2.355 87 D HA -0.001 4.639 4.640 0.000 0.000 0.218 87 D C 0.155 176.499 176.300 0.073 0.000 1.004 87 D CA 0.244 54.286 54.000 0.069 0.000 0.880 87 D CB 0.671 41.490 40.800 0.032 0.000 0.911 87 D HN 0.038 nan 8.370 nan 0.000 0.528 88 V N 2.846 122.839 119.914 0.132 0.000 2.305 88 V HA 0.140 4.260 4.120 0.000 0.000 0.275 88 V C -1.389 174.840 176.094 0.224 0.000 1.020 88 V CA -1.143 61.252 62.300 0.159 0.000 0.811 88 V CB 1.944 33.854 31.823 0.146 0.000 1.031 88 V HN -0.080 nan 8.190 nan 0.000 0.439 89 P HA -0.095 nan 4.420 nan 0.000 0.218 89 P C 0.236 177.622 177.300 0.143 0.000 1.148 89 P CA 1.013 64.188 63.100 0.126 0.000 0.822 89 P CB 0.558 32.309 31.700 0.085 0.000 0.784 90 D N 0.607 121.125 120.400 0.196 0.000 2.225 90 D HA 0.170 4.810 4.640 0.000 0.000 0.248 90 D C -0.008 176.402 176.300 0.185 0.000 1.096 90 D CA -0.322 53.776 54.000 0.164 0.000 0.863 90 D CB 0.634 41.541 40.800 0.179 0.000 1.156 90 D HN 0.095 nan 8.370 nan 0.000 0.450 91 N N 2.735 121.412 118.700 -0.039 0.000 2.503 91 N HA 0.238 4.978 4.740 0.000 0.000 0.267 91 N C -2.229 172.982 175.510 -0.499 0.000 1.214 91 N CA -1.042 51.815 53.050 -0.322 0.000 0.959 91 N CB 0.856 39.154 38.487 -0.316 0.000 1.142 91 N HN 0.224 nan 8.380 nan 0.000 0.455 92 P HA 0.208 nan 4.420 nan 0.000 0.278 92 P C -0.582 176.385 177.300 -0.554 0.000 1.266 92 P CA -0.245 62.250 63.100 -1.008 0.000 0.807 92 P CB 1.058 31.718 31.700 -1.734 0.000 1.094 93 D N -0.999 119.191 120.400 -0.349 0.000 2.388 93 D HA 0.127 4.767 4.640 0.000 0.000 0.208 93 D C -0.014 176.155 176.300 -0.219 0.000 1.035 93 D CA 0.754 54.622 54.000 -0.220 0.000 0.875 93 D CB 0.565 41.324 40.800 -0.068 0.000 0.984 93 D HN 0.058 nan 8.370 nan 0.000 0.508 94 V N 1.611 121.358 119.914 -0.279 0.000 2.668 94 V HA 0.367 4.487 4.120 0.000 0.000 0.304 94 V C -0.551 175.383 176.094 -0.266 0.000 1.071 94 V CA -0.719 61.435 62.300 -0.243 0.000 0.894 94 V CB 2.915 34.596 31.823 -0.237 0.000 1.008 94 V HN -0.121 nan 8.190 nan 0.000 0.425 95 I N 4.632 125.093 120.570 -0.183 0.000 2.378 95 I HA 0.493 4.663 4.170 0.000 0.000 0.291 95 I C -1.143 175.001 176.117 0.047 0.000 0.992 95 I CA -0.514 60.741 61.300 -0.075 0.000 1.154 95 I CB 1.758 39.686 38.000 -0.120 0.000 1.315 95 I HN 0.656 nan 8.210 nan 0.000 0.448 96 F N 8.410 128.354 119.950 -0.010 0.000 2.427 96 F HA 0.606 5.133 4.527 0.000 0.000 0.348 96 F C -0.797 175.065 175.800 0.103 0.000 1.125 96 F CA -0.625 57.395 58.000 0.033 0.000 0.989 96 F CB 0.795 39.804 39.000 0.014 0.000 1.165 96 F HN 0.180 nan 8.300 nan 0.000 0.442 97 I N 6.648 126.865 120.570 -0.588 0.000 2.328 97 I HA 0.329 4.500 4.170 0.000 0.000 0.287 97 I C 0.957 176.552 176.117 -0.869 0.000 1.012 97 I CA -0.408 60.612 61.300 -0.466 0.000 1.195 97 I CB 1.303 39.251 38.000 -0.088 0.000 1.350 97 I HN 0.854 nan 8.210 nan 0.000 0.464 98 G N 4.163 112.581 108.800 -0.637 0.000 2.417 98 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 98 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 98 G C 1.188 176.073 174.900 -0.025 0.000 1.187 98 G CA 0.990 45.985 45.100 -0.174 0.000 0.804 98 G HN 0.732 nan 8.290 nan 0.000 0.534 99 G N -0.161 108.655 108.800 0.026 0.000 2.850 99 G HA2 0.311 4.271 3.960 0.000 0.000 0.207 99 G HA3 0.311 4.271 3.960 0.000 0.000 0.207 99 G C 1.485 176.409 174.900 0.039 0.000 1.174 99 G CA 0.889 46.021 45.100 0.054 0.000 0.844 99 G HN 0.549 nan 8.290 nan 0.000 0.635 100 G N 0.913 109.742 108.800 0.048 0.000 3.155 100 G HA2 0.185 4.146 3.960 0.000 0.000 0.213 100 G HA3 0.185 4.146 3.960 0.000 0.000 0.213 100 G C 1.456 176.393 174.900 0.063 0.000 1.196 100 G CA 0.210 45.341 45.100 0.051 0.000 0.846 100 G HN 0.323 nan 8.290 nan 0.000 0.516 101 L N 1.742 122.993 121.223 0.046 0.000 2.171 101 L HA -0.187 4.153 4.340 0.000 0.000 0.216 101 L C 2.523 179.414 176.870 0.034 0.000 1.084 101 L CA 2.853 57.719 54.840 0.043 0.000 0.771 101 L CB -0.406 41.650 42.059 -0.006 0.000 0.890 101 L HN 0.327 nan 8.230 nan 0.000 0.437 102 T N -4.040 110.528 114.554 0.024 0.000 3.003 102 T HA 0.466 4.816 4.350 0.000 0.000 0.261 102 T C 0.878 175.596 174.700 0.030 0.000 1.003 102 T CA 0.116 62.222 62.100 0.011 0.000 0.917 102 T CB -0.480 68.381 68.868 -0.011 0.000 1.084 102 T HN 0.414 nan 8.240 nan 0.000 0.522 103 A N 3.776 126.620 122.820 0.042 0.000 2.567 103 A HA 0.315 4.635 4.320 0.000 0.000 0.263 103 A C -2.244 175.373 177.584 0.055 0.000 1.030 103 A CA -0.648 51.414 52.037 0.042 0.000 0.833 103 A CB -0.755 18.269 19.000 0.040 0.000 0.924 103 A HN 0.260 nan 8.150 nan 0.000 0.518 104 P HA 0.177 nan 4.420 nan 0.000 0.255 104 P C 1.171 178.506 177.300 0.059 0.000 1.173 104 P CA 1.924 65.052 63.100 0.046 0.000 0.780 104 P CB 0.265 31.983 31.700 0.030 0.000 0.758 105 G N 1.661 110.513 108.800 0.086 0.000 2.232 105 G HA2 -0.282 3.678 3.960 0.000 0.000 0.226 105 G HA3 -0.282 3.678 3.960 0.000 0.000 0.226 105 G C 0.928 175.909 174.900 0.135 0.000 0.996 105 G CA 0.122 45.281 45.100 0.098 0.000 0.626 105 G HN 0.403 nan 8.290 nan 0.000 0.509 106 V N 0.679 120.680 119.914 0.146 0.000 2.256 106 V HA 0.133 4.253 4.120 0.000 0.000 0.240 106 V C 2.156 178.404 176.094 0.256 0.000 1.036 106 V CA 2.437 64.836 62.300 0.166 0.000 1.008 106 V CB -0.715 31.181 31.823 0.122 0.000 0.648 106 V HN 0.450 nan 8.190 nan 0.000 0.453 107 F N 1.551 121.571 119.950 0.117 0.000 2.091 107 F HA -0.243 4.284 4.527 0.000 0.000 0.299 107 F C 2.278 178.158 175.800 0.133 0.000 1.103 107 F CA 1.849 59.919 58.000 0.117 0.000 1.228 107 F CB -0.695 38.351 39.000 0.076 0.000 0.984 107 F HN 0.105 nan 8.300 nan 0.000 0.477 108 A N 0.534 123.473 122.820 0.198 0.000 1.903 108 A HA -0.244 4.076 4.320 0.000 0.000 0.219 108 A C 2.347 179.935 177.584 0.005 0.000 1.191 108 A CA 2.514 54.614 52.037 0.106 0.000 0.638 108 A CB -1.713 17.392 19.000 0.174 0.000 0.823 108 A HN 0.606 nan 8.150 nan 0.000 0.451 109 A N -1.496 121.368 122.820 0.073 0.000 2.123 109 A HA 0.465 4.785 4.320 0.000 0.000 0.214 109 A C 2.200 179.727 177.584 -0.094 0.000 1.152 109 A CA 1.450 53.540 52.037 0.088 0.000 0.728 109 A CB -0.488 18.662 19.000 0.250 0.000 0.814 109 A HN 0.997 nan 8.150 nan 0.000 0.464 110 A N -1.559 121.135 122.820 -0.210 0.000 1.997 110 A HA 0.051 4.371 4.320 0.000 0.000 0.212 110 A C 1.954 179.290 177.584 -0.413 0.000 1.178 110 A CA 0.610 52.327 52.037 -0.533 0.000 0.698 110 A CB -0.734 17.983 19.000 -0.472 0.000 0.842 110 A HN 0.765 nan 8.150 nan 0.000 0.458 111 W N 1.728 122.647 121.300 -0.635 0.000 2.335 111 W HA -0.194 4.466 4.660 0.000 0.000 0.311 111 W C 1.468 177.718 176.519 -0.449 0.000 1.213 111 W CA 2.012 58.971 57.345 -0.643 0.000 1.274 111 W CB -0.116 28.801 29.460 -0.906 0.000 1.148 111 W HN 0.293 nan 8.180 nan 0.000 0.498 112 K N -0.184 120.112 120.400 -0.173 0.000 2.280 112 K HA -0.161 4.159 4.320 0.000 0.000 0.202 112 K C 1.749 178.194 176.600 -0.258 0.000 1.047 112 K CA 0.872 57.053 56.287 -0.177 0.000 0.942 112 K CB -0.147 32.319 32.500 -0.057 0.000 0.739 112 K HN 0.022 nan 8.250 nan 0.000 0.457 113 R N 0.468 120.761 120.500 -0.345 0.000 2.254 113 R HA 0.101 4.441 4.340 0.000 0.000 0.195 113 R C 0.557 176.543 176.300 -0.523 0.000 0.957 113 R CA -0.086 55.776 56.100 -0.398 0.000 1.024 113 R CB -0.438 29.593 30.300 -0.449 0.000 0.952 113 R HN 0.076 nan 8.270 nan 0.000 0.484 114 L N 3.369 124.242 121.223 -0.583 0.000 2.455 114 L HA 0.191 4.531 4.340 0.000 0.000 0.272 114 L C -2.328 174.205 176.870 -0.561 0.000 1.174 114 L CA -1.658 52.797 54.840 -0.641 0.000 0.869 114 L CB 0.506 42.083 42.059 -0.803 0.000 1.130 114 L HN -0.095 nan 8.230 nan 0.000 0.474 115 P HA 0.102 nan 4.420 nan 0.000 0.274 115 P C -0.935 176.149 177.300 -0.360 0.000 1.237 115 P CA -0.413 62.479 63.100 -0.345 0.000 0.793 115 P CB 0.633 32.172 31.700 -0.268 0.000 0.977 116 V N 2.145 121.896 119.914 -0.272 0.000 2.521 116 V HA 0.337 4.457 4.120 0.000 0.000 0.286 116 V C 1.531 177.520 176.094 -0.176 0.000 1.034 116 V CA 2.096 64.260 62.300 -0.227 0.000 1.045 116 V CB -0.284 31.448 31.823 -0.152 0.000 0.974 116 V HN 1.031 nan 8.190 nan 0.000 0.480 117 G N 4.172 112.874 108.800 -0.164 0.000 2.284 117 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 117 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 117 G C 0.709 175.518 174.900 -0.152 0.000 1.009 117 G CA -0.007 45.018 45.100 -0.124 0.000 0.625 117 G HN 1.362 nan 8.290 nan 0.000 0.501 118 G N 0.585 109.245 108.800 -0.232 0.000 2.647 118 G HA2 0.420 4.380 3.960 0.000 0.000 0.234 118 G HA3 0.420 4.380 3.960 0.000 0.000 0.234 118 G C 0.271 175.026 174.900 -0.242 0.000 1.252 118 G CA 0.463 45.400 45.100 -0.272 0.000 0.846 118 G HN 0.719 nan 8.290 nan 0.000 0.589 119 R N -0.247 120.132 120.500 -0.201 0.000 2.873 119 R HA 0.745 5.085 4.340 0.000 0.000 0.264 119 R C -1.076 175.124 176.300 -0.166 0.000 1.026 119 R CA -0.933 55.078 56.100 -0.149 0.000 1.002 119 R CB 2.150 32.412 30.300 -0.064 0.000 1.174 119 R HN 0.428 nan 8.270 nan 0.000 0.488 120 L N 0.608 121.740 121.223 -0.152 0.000 2.472 120 L HA 0.534 4.874 4.340 0.000 0.000 0.260 120 L C -1.636 175.103 176.870 -0.219 0.000 0.963 120 L CA -0.862 53.883 54.840 -0.158 0.000 0.829 120 L CB 2.535 44.528 42.059 -0.109 0.000 1.348 120 L HN 0.347 nan 8.230 nan 0.000 0.408 121 V N 3.149 122.997 119.914 -0.111 0.000 2.604 121 V HA 0.893 5.013 4.120 0.000 0.000 0.305 121 V C -0.392 175.621 176.094 -0.135 0.000 1.043 121 V CA -0.335 61.913 62.300 -0.086 0.000 0.888 121 V CB 1.687 33.587 31.823 0.128 0.000 0.995 121 V HN 0.829 nan 8.190 nan 0.000 0.429 122 A N 3.745 126.512 122.820 -0.089 0.000 2.411 122 A HA 0.732 5.052 4.320 0.000 0.000 0.285 122 A C -0.568 177.032 177.584 0.027 0.000 1.129 122 A CA -0.619 51.389 52.037 -0.048 0.000 0.736 122 A CB 0.679 19.764 19.000 0.142 0.000 1.186 122 A HN 0.690 nan 8.150 nan 0.000 0.445 123 N N 0.700 119.378 118.700 -0.037 0.000 2.463 123 N HA 0.789 5.529 4.740 0.000 0.000 0.270 123 N C -0.327 175.204 175.510 0.034 0.000 1.205 123 N CA 0.289 53.372 53.050 0.055 0.000 0.974 123 N CB 1.704 40.269 38.487 0.129 0.000 1.197 123 N HN 0.971 nan 8.380 nan 0.000 0.504 124 A N -0.034 122.821 122.820 0.058 0.000 2.491 124 A HA 0.462 4.782 4.320 0.000 0.000 0.293 124 A C -0.650 176.965 177.584 0.052 0.000 1.047 124 A CA -0.502 51.548 52.037 0.022 0.000 0.735 124 A CB 0.905 19.881 19.000 -0.039 0.000 1.281 124 A HN 0.413 nan 8.150 nan 0.000 0.398 125 V N 2.660 122.598 119.914 0.040 0.000 3.261 125 V HA 0.399 4.520 4.120 0.000 0.000 0.330 125 V C 0.188 176.299 176.094 0.029 0.000 1.461 125 V CA 1.270 63.606 62.300 0.060 0.000 1.127 125 V CB 0.063 31.936 31.823 0.083 0.000 1.044 125 V HN 1.513 nan 8.190 nan 0.000 0.499 126 T N -3.745 110.806 114.554 -0.005 0.000 2.883 126 T HA 0.448 4.798 4.350 0.000 0.000 0.296 126 T C 0.719 175.383 174.700 -0.060 0.000 1.117 126 T CA 0.170 62.258 62.100 -0.020 0.000 1.006 126 T CB 1.736 70.597 68.868 -0.012 0.000 1.191 126 T HN -0.200 nan 8.240 nan 0.000 0.508 127 V N 0.698 120.580 119.914 -0.053 0.000 2.667 127 V HA -0.012 4.108 4.120 0.000 0.000 0.252 127 V C 2.695 178.751 176.094 -0.063 0.000 1.065 127 V CA 1.843 64.103 62.300 -0.067 0.000 1.083 127 V CB -1.036 30.761 31.823 -0.044 0.000 0.692 127 V HN 0.944 nan 8.190 nan 0.000 0.468 128 E N 0.878 121.048 120.200 -0.050 0.000 2.017 128 E HA -0.165 4.185 4.350 0.000 0.000 0.193 128 E C 2.506 179.065 176.600 -0.069 0.000 0.997 128 E CA 1.899 58.269 56.400 -0.050 0.000 0.804 128 E CB -0.483 29.196 29.700 -0.035 0.000 0.757 128 E HN 0.478 nan 8.360 nan 0.000 0.448 129 S N 0.241 115.900 115.700 -0.068 0.000 2.370 129 S HA -0.195 4.275 4.470 0.000 0.000 0.226 129 S C 1.873 176.394 174.600 -0.131 0.000 1.033 129 S CA 1.306 59.456 58.200 -0.084 0.000 1.011 129 S CB -0.329 62.839 63.200 -0.054 0.000 0.852 129 S HN 0.320 nan 8.310 nan 0.000 0.457 130 E N 1.008 121.109 120.200 -0.164 0.000 2.077 130 E HA -0.116 4.234 4.350 0.000 0.000 0.193 130 E C 1.032 177.556 176.600 -0.127 0.000 0.989 130 E CA 0.659 56.901 56.400 -0.262 0.000 0.800 130 E CB 0.013 29.444 29.700 -0.447 0.000 0.746 130 E HN 0.562 nan 8.360 nan 0.000 0.452 134 W N 1.710 122.805 121.300 -0.341 0.000 2.335 134 W HA -0.207 4.453 4.660 0.000 0.000 0.311 134 W C 2.542 178.846 176.519 -0.358 0.000 1.213 134 W CA 1.975 59.131 57.345 -0.314 0.000 1.274 134 W CB -0.030 29.299 29.460 -0.217 0.000 1.148 134 W HN 0.281 nan 8.180 nan 0.000 0.498 135 A N -0.348 122.426 122.820 -0.078 0.000 1.969 135 A HA -0.139 4.181 4.320 0.000 0.000 0.218 135 A C 1.869 179.254 177.584 -0.333 0.000 1.169 135 A CA 1.285 53.219 52.037 -0.172 0.000 0.635 135 A CB -0.895 18.008 19.000 -0.162 0.000 0.810 135 A HN 0.314 nan 8.150 nan 0.000 0.445 136 L N -1.196 119.717 121.223 -0.518 0.000 2.056 136 L HA -0.166 4.174 4.340 0.000 0.000 0.207 136 L C 2.709 179.183 176.870 -0.659 0.000 1.078 136 L CA 1.665 56.102 54.840 -0.671 0.000 0.749 136 L CB -0.512 40.911 42.059 -1.060 0.000 0.901 136 L HN 0.440 nan 8.230 nan 0.000 0.433 137 R N 0.728 120.764 120.500 -0.774 0.000 2.112 137 R HA -0.269 4.071 4.340 0.000 0.000 0.242 137 R C 2.361 178.541 176.300 -0.200 0.000 1.137 137 R CA 2.045 57.862 56.100 -0.471 0.000 0.944 137 R CB -0.192 29.877 30.300 -0.385 0.000 0.857 137 R HN 0.181 nan 8.270 nan 0.000 0.435 138 K N -0.028 120.264 120.400 -0.180 0.000 2.030 138 K HA -0.299 4.021 4.320 0.000 0.000 0.222 138 K C 2.197 178.676 176.600 -0.203 0.000 1.056 138 K CA 2.630 58.830 56.287 -0.145 0.000 0.957 138 K CB -0.142 32.262 32.500 -0.161 0.000 0.727 138 K HN 0.472 nan 8.250 nan 0.000 0.452 139 Q N -1.544 118.009 119.800 -0.412 0.000 2.123 139 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 139 Q C 1.433 177.158 176.000 -0.459 0.000 0.966 139 Q CA 1.158 56.595 55.803 -0.610 0.000 0.845 139 Q CB 0.111 28.140 28.738 -1.182 0.000 0.907 139 Q HN 0.302 nan 8.270 nan 0.000 0.439 140 F N -0.548 119.435 119.950 0.054 0.000 2.728 140 F HA 0.401 4.928 4.527 0.000 0.000 0.314 140 F C 1.334 177.309 175.800 0.292 0.000 1.094 140 F CA 0.184 58.322 58.000 0.231 0.000 1.217 140 F CB 0.538 39.684 39.000 0.244 0.000 1.056 140 F HN 0.165 nan 8.300 nan 0.000 0.577 141 G N 0.688 109.666 108.800 0.297 0.000 2.528 141 G HA2 0.232 4.192 3.960 0.000 0.000 0.262 141 G HA3 0.232 4.192 3.960 0.000 0.000 0.262 141 G C 0.574 175.733 174.900 0.432 0.000 1.200 141 G CA -0.104 45.161 45.100 0.274 0.000 0.951 141 G HN 1.339 nan 8.290 nan 0.000 0.566 142 G N -3.074 105.981 108.800 0.425 0.000 2.693 142 G HA2 0.469 4.429 3.960 0.000 0.000 0.226 142 G HA3 0.469 4.429 3.960 0.000 0.000 0.226 142 G C -0.069 175.093 174.900 0.437 0.000 1.354 142 G CA 0.673 46.096 45.100 0.537 0.000 0.873 142 G HN 2.644 nan 8.290 nan 0.000 0.562 143 T N 0.001 114.849 114.554 0.489 0.000 2.916 143 T HA 0.636 4.987 4.350 0.000 0.000 0.298 143 T C -0.245 174.596 174.700 0.234 0.000 1.031 143 T CA -0.719 61.537 62.100 0.259 0.000 0.993 143 T CB 1.896 70.868 68.868 0.175 0.000 1.045 143 T HN 0.791 nan 8.240 nan 0.000 0.454 144 I N 2.354 122.933 120.570 0.016 0.000 2.377 144 I HA 0.574 4.744 4.170 0.000 0.000 0.293 144 I C 0.255 176.319 176.117 -0.089 0.000 0.987 144 I CA -0.530 60.703 61.300 -0.111 0.000 1.185 144 I CB 1.507 39.234 38.000 -0.455 0.000 1.341 144 I HN 0.635 nan 8.210 nan 0.000 0.455 145 S N 3.610 119.214 115.700 -0.159 0.000 2.715 145 S HA 0.781 5.251 4.470 0.000 0.000 0.307 145 S C -0.386 173.841 174.600 -0.621 0.000 1.119 145 S CA -0.660 57.362 58.200 -0.296 0.000 0.937 145 S CB 2.293 65.354 63.200 -0.232 0.000 1.150 145 S HN 0.741 nan 8.310 nan 0.000 0.521 146 S N 0.589 115.826 115.700 -0.771 0.000 2.572 146 S HA 0.750 5.220 4.470 0.000 0.000 0.274 146 S C -1.634 172.547 174.600 -0.698 0.000 1.150 146 S CA -0.803 56.836 58.200 -0.936 0.000 0.944 146 S CB 0.383 63.030 63.200 -0.923 0.000 1.071 146 S HN 0.378 nan 8.310 nan 0.000 0.479 147 F N 1.336 121.225 119.950 -0.101 0.000 2.449 147 F HA 0.785 5.312 4.527 0.000 0.000 0.342 147 F C 0.438 176.211 175.800 -0.045 0.000 1.127 147 F CA -1.134 56.835 58.000 -0.052 0.000 0.975 147 F CB 1.669 40.662 39.000 -0.011 0.000 1.146 147 F HN 0.890 nan 8.300 nan 0.000 0.444 148 A N 5.326 128.204 122.820 0.097 0.000 2.253 148 A HA 0.828 5.149 4.320 0.000 0.000 0.316 148 A C -0.633 176.940 177.584 -0.018 0.000 1.327 148 A CA -0.462 51.593 52.037 0.031 0.000 0.917 148 A CB -0.086 18.915 19.000 0.001 0.000 1.162 148 A HN 0.748 nan 8.150 nan 0.000 0.535 149 I N 1.698 122.236 120.570 -0.054 0.000 2.509 149 I HA 0.424 4.595 4.170 0.000 0.000 0.293 149 I C 0.023 175.943 176.117 -0.328 0.000 1.020 149 I CA -0.285 60.887 61.300 -0.214 0.000 1.088 149 I CB 2.450 40.305 38.000 -0.242 0.000 1.267 149 I HN 0.493 nan 8.210 nan 0.000 0.430 150 S N 3.925 119.362 115.700 -0.440 0.000 2.532 150 S HA 0.605 5.075 4.470 0.000 0.000 0.301 150 S C -0.896 173.388 174.600 -0.528 0.000 1.083 150 S CA -0.772 57.211 58.200 -0.362 0.000 1.025 150 S CB 1.280 64.383 63.200 -0.160 0.000 1.056 150 S HN 0.470 nan 8.310 nan 0.000 0.494 151 H N 1.708 120.793 119.070 0.025 0.000 2.924 151 H HA 0.208 4.764 4.556 0.000 0.000 0.333 151 H C -0.453 174.929 175.328 0.090 0.000 0.979 151 H CA -0.656 55.427 56.048 0.058 0.000 1.326 151 H CB 1.003 30.813 29.762 0.079 0.000 1.600 151 H HN 0.785 nan 8.280 nan 0.000 0.520 152 E N 1.753 122.061 120.200 0.180 0.000 2.604 152 E HA -0.029 4.321 4.350 0.000 0.000 0.267 152 E C -0.560 176.168 176.600 0.213 0.000 0.970 152 E CA 0.690 57.180 56.400 0.149 0.000 0.956 152 E CB 0.558 30.315 29.700 0.094 0.000 0.939 152 E HN 0.559 nan 8.360 nan 0.000 0.465 153 H N 0.768 119.876 119.070 0.062 0.000 3.149 153 H HA 0.206 4.763 4.556 0.000 0.000 0.334 153 H C -1.389 173.977 175.328 0.064 0.000 1.000 153 H CA -0.394 55.692 56.048 0.064 0.000 1.415 153 H CB 1.444 31.246 29.762 0.067 0.000 1.819 153 H HN 0.515 nan 8.280 nan 0.000 0.486 154 T N 4.030 118.477 114.554 -0.177 0.000 2.909 154 T HA 0.222 4.573 4.350 0.000 0.000 0.289 154 T C 0.563 175.260 174.700 -0.004 0.000 1.005 154 T CA -0.495 61.580 62.100 -0.042 0.000 1.084 154 T CB 1.242 70.082 68.868 -0.046 0.000 0.975 154 T HN 0.405 nan 8.240 nan 0.000 0.509 155 V N 2.090 122.064 119.914 0.099 0.000 3.006 155 V HA 0.472 4.592 4.120 0.000 0.000 0.357 155 V C 1.254 177.379 176.094 0.053 0.000 1.377 155 V CA 0.568 62.927 62.300 0.099 0.000 1.198 155 V CB -0.629 31.292 31.823 0.163 0.000 1.216 155 V HN 1.274 nan 8.190 nan 0.000 0.520 156 G N 1.707 110.531 108.800 0.041 0.000 2.979 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.238 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.238 156 G C 1.068 175.993 174.900 0.042 0.000 1.805 156 G CA 0.418 45.525 45.100 0.012 0.000 1.389 156 G HN 0.743 nan 8.290 nan 0.000 0.517 157 S N 0.396 116.117 115.700 0.035 0.000 2.603 157 S HA 0.527 4.997 4.470 0.000 0.000 0.220 157 S C 0.421 175.235 174.600 0.356 0.000 0.967 157 S CA 0.517 58.785 58.200 0.114 0.000 0.920 157 S CB 0.120 63.341 63.200 0.034 0.000 0.773 157 S HN 0.436 nan 8.310 nan 0.000 0.529 158 F N 1.585 121.538 119.950 0.006 0.000 2.492 158 F HA 0.653 5.180 4.527 0.000 0.000 0.327 158 F C -0.141 175.669 175.800 0.017 0.000 1.079 158 F CA -2.658 55.350 58.000 0.013 0.000 0.967 158 F CB 1.385 40.397 39.000 0.019 0.000 1.169 158 F HN -0.044 nan 8.300 nan 0.000 0.472 159 I N 2.213 122.820 120.570 0.062 0.000 2.418 159 I HA 0.444 4.614 4.170 0.000 0.000 0.287 159 I C -0.043 176.078 176.117 0.006 0.000 1.008 159 I CA -0.468 60.855 61.300 0.038 0.000 1.104 159 I CB 1.922 39.929 38.000 0.013 0.000 1.264 159 I HN 0.612 nan 8.210 nan 0.000 0.438 163 P HA 0.190 nan 4.420 nan 0.000 0.276 163 P C -0.602 176.706 177.300 0.014 0.000 1.235 163 P CA -0.259 62.826 63.100 -0.025 0.000 0.772 163 P CB 1.435 33.124 31.700 -0.018 0.000 0.871 164 A N 4.018 126.869 122.820 0.052 0.000 2.336 164 A HA 0.431 4.751 4.320 0.000 0.000 0.278 164 A C 0.113 177.737 177.584 0.067 0.000 1.371 164 A CA -0.634 51.459 52.037 0.093 0.000 0.842 164 A CB -0.248 18.859 19.000 0.178 0.000 1.363 164 A HN 0.515 nan 8.150 nan 0.000 0.517 165 L N 0.815 122.085 121.223 0.079 0.000 2.426 165 L HA 0.252 4.592 4.340 0.000 0.000 0.271 165 L C -1.902 175.021 176.870 0.088 0.000 1.169 165 L CA -1.463 53.421 54.840 0.074 0.000 0.836 165 L CB 0.072 42.175 42.059 0.072 0.000 1.112 165 L HN 0.451 nan 8.230 nan 0.000 0.465 166 P HA 0.159 nan 4.420 nan 0.000 0.272 166 P C -1.054 176.326 177.300 0.134 0.000 1.223 166 P CA -0.228 62.930 63.100 0.097 0.000 0.784 166 P CB 0.863 32.635 31.700 0.120 0.000 0.923 167 V N 2.436 122.415 119.914 0.108 0.000 2.488 167 V HA 0.184 4.304 4.120 0.000 0.000 0.293 167 V C -0.176 175.894 176.094 -0.040 0.000 1.027 167 V CA -0.555 61.822 62.300 0.129 0.000 0.862 167 V CB 0.927 32.868 31.823 0.198 0.000 1.008 167 V HN 0.587 nan 8.190 nan 0.000 0.428 168 H N 2.439 121.427 119.070 -0.136 0.000 2.581 168 H HA 0.674 5.230 4.556 0.000 0.000 0.369 168 H C 0.176 175.373 175.328 -0.219 0.000 1.351 168 H CA -0.150 55.753 56.048 -0.243 0.000 1.434 168 H CB 0.662 30.314 29.762 -0.183 0.000 1.558 168 H HN 0.694 nan 8.280 nan 0.000 0.608 169 Q N 0.843 120.567 119.800 -0.126 0.000 2.380 169 Q HA 0.183 4.523 4.340 0.000 0.000 0.245 169 Q C -2.088 173.959 176.000 0.080 0.000 0.893 169 Q CA -0.751 55.054 55.803 0.003 0.000 0.922 169 Q CB 0.959 29.722 28.738 0.042 0.000 1.432 169 Q HN 0.636 nan 8.270 nan 0.000 0.434 170 W N 3.930 125.177 121.300 -0.087 0.000 2.390 170 W HA 0.652 5.312 4.660 0.000 0.000 0.312 170 W C -1.179 175.345 176.519 0.008 0.000 1.123 170 W CA -0.495 56.795 57.345 -0.092 0.000 1.202 170 W CB 1.818 31.191 29.460 -0.145 0.000 1.251 170 W HN 0.580 nan 8.180 nan 0.000 0.511 171 T N 6.761 121.273 114.554 -0.070 0.000 2.815 171 T HA 0.565 4.915 4.350 0.000 0.000 0.289 171 T C -1.720 172.827 174.700 -0.255 0.000 1.000 171 T CA -0.464 61.494 62.100 -0.237 0.000 0.958 171 T CB 0.538 69.401 68.868 -0.008 0.000 0.944 171 T HN 0.372 nan 8.240 nan 0.000 0.442 172 V N 5.749 125.394 119.914 -0.448 0.000 2.864 172 V HA 0.821 4.941 4.120 0.000 0.000 0.314 172 V C -0.944 175.132 176.094 -0.029 0.000 1.073 172 V CA -0.502 61.744 62.300 -0.089 0.000 0.956 172 V CB 2.352 34.177 31.823 0.002 0.000 1.023 172 V HN 0.733 nan 8.190 nan 0.000 0.435 173 V N 5.202 125.154 119.914 0.064 0.000 2.459 173 V HA 0.439 4.559 4.120 0.000 0.000 0.295 173 V C 0.017 176.120 176.094 0.016 0.000 1.029 173 V CA -0.926 61.373 62.300 -0.000 0.000 0.874 173 V CB 1.651 33.474 31.823 0.002 0.000 0.985 173 V HN 0.915 nan 8.190 nan 0.000 0.438 174 K N 4.407 124.706 120.400 -0.168 0.000 2.412 174 K HA 0.496 4.816 4.320 0.000 0.000 0.284 174 K C 0.534 177.075 176.600 -0.098 0.000 1.046 174 K CA 0.850 56.957 56.287 -0.299 0.000 0.999 174 K CB 0.100 32.096 32.500 -0.840 0.000 0.941 174 K HN 1.301 nan 8.250 nan 0.000 0.474 175 A N 0.000 122.883 122.820 0.105 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.113 52.037 0.127 0.000 0.836 175 A CB 0.000 19.038 19.000 0.063 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486