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 2a6o_1_A DATA FIRST_RESID 4 DATA SEQUENCE AVLYKSNHNV VYSCKYHIVW CPKYRRKVLV GAVEMRLKEI IQEVAKELRV DATA SEQUENCE EIIEMQTDKD HIHILADIDP SFGVMKFIKT AKGRSSRILR QEFNHLKTKL DATA SEQUENCE PTLWTNSCFI STVGGAPLNV VKQYIENQQN SNRPKQKEKW KSYVDNLQTK DATA SEQUENCE AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.294 177.584 -0.484 0.000 1.274 4 A CA 0.000 51.780 52.037 -0.429 0.000 0.836 4 A CB 0.000 18.822 19.000 -0.296 0.000 0.831 5 V N -0.361 119.443 119.914 -0.184 0.000 2.285 5 V HA -0.172 3.948 4.120 0.000 0.000 0.260 5 V C 0.723 176.765 176.094 -0.087 0.000 1.089 5 V CA 2.832 65.087 62.300 -0.074 0.000 1.082 5 V CB -0.358 31.431 31.823 -0.058 0.000 0.681 5 V HN 0.962 nan 8.190 nan 0.000 0.452 6 L N 0.382 121.469 121.223 -0.227 0.000 2.295 6 L HA 0.463 4.804 4.340 0.000 0.000 0.281 6 L C -0.643 175.997 176.870 -0.383 0.000 1.018 6 L CA -0.346 54.373 54.840 -0.202 0.000 0.841 6 L CB 0.853 42.827 42.059 -0.142 0.000 1.218 6 L HN 0.345 nan 8.230 nan 0.000 0.424 7 Y N 3.746 123.776 120.300 -0.451 0.000 2.480 7 Y HA 0.491 5.041 4.550 0.000 0.000 0.323 7 Y C 0.447 175.965 175.900 -0.636 0.000 1.267 7 Y CA -0.464 57.269 58.100 -0.611 0.000 1.336 7 Y CB 0.969 38.889 38.460 -0.901 0.000 1.361 7 Y HN 0.411 nan 8.280 nan 0.000 0.518 8 K N 0.441 120.688 120.400 -0.255 0.000 2.443 8 K HA 0.427 4.748 4.320 0.000 0.000 0.252 8 K C -0.480 176.174 176.600 0.091 0.000 0.933 8 K CA -0.537 55.691 56.287 -0.098 0.000 0.792 8 K CB 1.862 34.301 32.500 -0.102 0.000 1.185 8 K HN 0.724 nan 8.250 nan 0.000 0.425 9 S N 2.114 117.970 115.700 0.259 0.000 2.592 9 S HA 0.012 4.482 4.470 0.000 0.000 0.256 9 S C 0.956 175.665 174.600 0.182 0.000 1.369 9 S CA -0.099 58.281 58.200 0.299 0.000 0.984 9 S CB 0.322 63.688 63.200 0.278 0.000 0.919 9 S HN 0.759 nan 8.310 nan 0.000 0.576 10 N N 0.957 119.725 118.700 0.115 0.000 2.453 10 N HA -0.043 4.698 4.740 0.000 0.000 0.183 10 N C 0.517 176.184 175.510 0.262 0.000 1.041 10 N CA 1.005 54.116 53.050 0.102 0.000 0.900 10 N CB -0.441 38.044 38.487 -0.004 0.000 0.961 10 N HN 0.554 nan 8.380 nan 0.000 0.443 11 H N 0.390 119.532 119.070 0.120 0.000 3.664 11 H HA 0.329 4.886 4.556 0.000 0.000 0.191 11 H C 0.529 175.970 175.328 0.188 0.000 1.583 11 H CA -0.363 55.768 56.048 0.138 0.000 1.543 11 H CB -0.187 29.651 29.762 0.127 0.000 0.687 11 H HN -0.089 nan 8.280 nan 0.000 0.729 12 N N 0.638 119.573 118.700 0.392 0.000 2.453 12 N HA 0.150 4.890 4.740 0.000 0.000 0.270 12 N C -0.998 174.755 175.510 0.404 0.000 1.195 12 N CA 0.089 53.391 53.050 0.420 0.000 0.902 12 N CB 0.699 39.483 38.487 0.495 0.000 1.186 12 N HN 0.002 nan 8.380 nan 0.000 0.510 13 V N 1.380 121.497 119.914 0.339 0.000 2.364 13 V HA 0.258 4.378 4.120 0.000 0.000 0.272 13 V C 0.436 176.731 176.094 0.335 0.000 1.036 13 V CA -0.690 61.805 62.300 0.325 0.000 0.880 13 V CB 1.744 33.739 31.823 0.286 0.000 0.991 13 V HN -0.107 nan 8.190 nan 0.000 0.460 14 V N 7.654 127.738 119.914 0.283 0.000 2.385 14 V HA 0.478 4.598 4.120 0.000 0.000 0.269 14 V C -0.371 175.812 176.094 0.148 0.000 1.043 14 V CA -0.250 62.151 62.300 0.168 0.000 0.906 14 V CB 0.250 32.223 31.823 0.250 0.000 0.995 14 V HN 0.887 nan 8.190 nan 0.000 0.467 15 Y N 2.333 122.676 120.300 0.071 0.000 2.655 15 Y HA 0.821 5.371 4.550 0.000 0.000 0.336 15 Y C -0.573 175.390 175.900 0.104 0.000 1.154 15 Y CA -1.414 56.719 58.100 0.056 0.000 1.055 15 Y CB 2.048 40.534 38.460 0.044 0.000 1.295 15 Y HN 0.325 nan 8.280 nan 0.000 0.465 16 S N 1.094 116.998 115.700 0.339 0.000 2.609 16 S HA 0.526 4.996 4.470 0.000 0.000 0.250 16 S C -2.060 172.651 174.600 0.185 0.000 1.112 16 S CA -0.489 57.865 58.200 0.256 0.000 1.102 16 S CB -0.066 63.202 63.200 0.114 0.000 1.124 16 S HN 0.842 nan 8.310 nan 0.000 0.460 17 C N 5.582 125.000 119.300 0.197 0.000 2.492 17 C HA 0.483 4.943 4.460 0.000 0.000 0.284 17 C C 0.124 175.058 174.990 -0.093 0.000 1.082 17 C CA -0.968 58.044 59.018 -0.009 0.000 1.555 17 C CB -0.642 27.152 27.740 0.091 0.000 1.798 17 C HN 0.727 nan 8.230 nan 0.000 0.413 18 K N 1.878 122.143 120.400 -0.224 0.000 2.172 18 K HA 0.606 4.926 4.320 0.000 0.000 0.276 18 K C -1.251 175.110 176.600 -0.398 0.000 1.013 18 K CA -0.179 55.998 56.287 -0.182 0.000 0.913 18 K CB 1.308 33.732 32.500 -0.126 0.000 1.055 18 K HN 0.510 nan 8.250 nan 0.000 0.461 19 Y N 0.518 120.756 120.300 -0.104 0.000 2.462 19 Y HA 0.238 4.788 4.550 0.000 0.000 0.346 19 Y C 0.040 175.884 175.900 -0.093 0.000 0.976 19 Y CA -0.962 57.095 58.100 -0.072 0.000 1.044 19 Y CB 1.518 39.963 38.460 -0.025 0.000 1.230 19 Y HN 0.467 nan 8.280 nan 0.000 0.455 20 H N 3.907 123.111 119.070 0.224 0.000 2.519 20 H HA 0.506 5.062 4.556 0.000 0.000 0.316 20 H C -0.834 174.593 175.328 0.166 0.000 1.065 20 H CA -0.235 55.946 56.048 0.220 0.000 1.264 20 H CB 1.017 30.933 29.762 0.255 0.000 1.413 20 H HN 0.578 nan 8.280 nan 0.000 0.465 21 I N 3.579 124.295 120.570 0.242 0.000 2.509 21 I HA 0.315 4.485 4.170 0.000 0.000 0.293 21 I C -0.451 175.692 176.117 0.043 0.000 1.020 21 I CA -0.811 60.610 61.300 0.201 0.000 1.088 21 I CB 2.222 40.397 38.000 0.291 0.000 1.267 21 I HN 0.129 nan 8.210 nan 0.000 0.430 22 V N 5.248 125.233 119.914 0.118 0.000 2.668 22 V HA 0.506 4.626 4.120 0.000 0.000 0.304 22 V C -1.538 174.633 176.094 0.129 0.000 1.071 22 V CA -0.453 61.824 62.300 -0.039 0.000 0.894 22 V CB 1.847 33.594 31.823 -0.125 0.000 1.008 22 V HN 0.851 nan 8.190 nan 0.000 0.425 23 W N 4.237 125.510 121.300 -0.046 0.000 3.107 23 W HA 0.844 5.504 4.660 0.000 0.000 0.331 23 W C -1.241 175.259 176.519 -0.032 0.000 1.204 23 W CA -1.076 56.219 57.345 -0.084 0.000 1.184 23 W CB 0.770 30.091 29.460 -0.231 0.000 1.421 23 W HN 0.529 nan 8.180 nan 0.000 0.544 24 C N 2.240 121.746 119.300 0.343 0.000 2.562 24 C HA 0.759 5.219 4.460 0.000 0.000 0.332 24 C C -1.926 173.387 174.990 0.538 0.000 1.201 24 C CA -1.433 57.791 59.018 0.343 0.000 1.803 24 C CB 1.729 29.603 27.740 0.222 0.000 2.328 24 C HN 0.438 nan 8.230 nan 0.000 0.500 25 P HA 0.204 nan 4.420 nan 0.000 0.273 25 P C -0.740 176.687 177.300 0.211 0.000 1.250 25 P CA -0.390 62.982 63.100 0.453 0.000 0.793 25 P CB 0.468 32.318 31.700 0.250 0.000 1.011 26 K N 0.770 121.198 120.400 0.046 0.000 2.527 26 K HA -0.065 4.255 4.320 0.000 0.000 0.278 26 K C -0.218 176.319 176.600 -0.105 0.000 0.981 26 K CA 0.674 56.857 56.287 -0.173 0.000 1.009 26 K CB -1.239 31.067 32.500 -0.324 0.000 0.895 26 K HN 0.494 nan 8.250 nan 0.000 0.493 27 Y N 1.284 121.626 120.300 0.070 0.000 4.705 27 Y HA -0.399 4.151 4.550 0.000 0.000 0.226 27 Y C 0.743 176.683 175.900 0.068 0.000 1.039 27 Y CA 0.942 59.076 58.100 0.057 0.000 1.968 27 Y CB -1.348 37.135 38.460 0.039 0.000 1.614 27 Y HN 0.848 nan 8.280 nan 0.000 0.619 28 R N -0.093 120.512 120.500 0.175 0.000 3.641 28 R HA -0.230 4.110 4.340 0.000 0.000 0.286 28 R C 0.181 176.577 176.300 0.160 0.000 1.153 28 R CA 0.843 57.040 56.100 0.162 0.000 0.775 28 R CB -0.620 29.758 30.300 0.131 0.000 1.215 28 R HN 0.353 nan 8.270 nan 0.000 0.474 29 R N 1.118 121.721 120.500 0.171 0.000 2.623 29 R HA 0.022 4.362 4.340 0.000 0.000 0.271 29 R C 0.296 176.664 176.300 0.114 0.000 1.043 29 R CA 0.574 56.759 56.100 0.141 0.000 1.083 29 R CB 0.446 30.831 30.300 0.142 0.000 0.974 29 R HN 0.097 nan 8.270 nan 0.000 0.436 30 K N 3.451 123.903 120.400 0.088 0.000 2.751 30 K HA 0.052 4.372 4.320 0.000 0.000 0.252 30 K C 0.769 177.400 176.600 0.052 0.000 1.277 30 K CA -0.060 56.268 56.287 0.068 0.000 1.226 30 K CB 0.152 32.684 32.500 0.052 0.000 1.658 30 K HN 0.479 nan 8.250 nan 0.000 0.303 31 V N -2.293 117.655 119.914 0.056 0.000 3.354 31 V HA 0.065 4.185 4.120 0.000 0.000 0.258 31 V C 0.831 176.924 176.094 -0.001 0.000 1.159 31 V CA 0.191 62.512 62.300 0.035 0.000 1.125 31 V CB -0.415 31.413 31.823 0.009 0.000 0.774 31 V HN 0.359 nan 8.190 nan 0.000 0.464 32 L N 4.124 125.361 121.223 0.023 0.000 2.388 32 L HA 0.382 4.722 4.340 0.000 0.000 0.252 32 L C -0.145 176.710 176.870 -0.025 0.000 1.357 32 L CA 0.093 54.938 54.840 0.008 0.000 1.214 32 L CB -0.693 41.388 42.059 0.038 0.000 1.392 32 L HN 0.461 nan 8.230 nan 0.000 0.432 33 V N -2.406 117.482 119.914 -0.043 0.000 3.206 33 V HA 0.938 5.058 4.120 0.000 0.000 0.305 33 V C 0.721 176.780 176.094 -0.059 0.000 1.257 33 V CA -0.193 62.083 62.300 -0.041 0.000 1.057 33 V CB 1.071 32.877 31.823 -0.028 0.000 1.075 33 V HN 0.555 nan 8.190 nan 0.000 0.443 34 G N 1.227 110.003 108.800 -0.039 0.000 2.661 34 G HA2 -0.099 3.861 3.960 0.000 0.000 0.327 34 G HA3 -0.099 3.861 3.960 0.000 0.000 0.327 34 G C 1.294 176.168 174.900 -0.043 0.000 1.320 34 G CA 2.189 47.270 45.100 -0.031 0.000 0.997 34 G HN 2.421 nan 8.290 nan 0.000 0.543 35 A N -1.466 121.331 122.820 -0.038 0.000 1.903 35 A HA -0.010 4.310 4.320 0.000 0.000 0.219 35 A C 2.824 180.303 177.584 -0.174 0.000 1.191 35 A CA 3.883 55.919 52.037 -0.001 0.000 0.638 35 A CB -0.913 18.182 19.000 0.158 0.000 0.823 35 A HN 1.435 nan 8.150 nan 0.000 0.451 36 V N 0.078 119.688 119.914 -0.507 0.000 2.295 36 V HA -0.294 3.826 4.120 0.000 0.000 0.246 36 V C 2.591 178.599 176.094 -0.143 0.000 1.049 36 V CA 2.441 64.422 62.300 -0.532 0.000 1.024 36 V CB -0.764 30.746 31.823 -0.523 0.000 0.648 36 V HN 0.844 nan 8.190 nan 0.000 0.447 37 E N -0.292 119.856 120.200 -0.087 0.000 2.058 37 E HA -0.266 4.084 4.350 0.000 0.000 0.194 37 E C 2.278 178.888 176.600 0.017 0.000 0.997 37 E CA 1.816 58.205 56.400 -0.018 0.000 0.801 37 E CB -0.193 29.490 29.700 -0.028 0.000 0.746 37 E HN 0.542 nan 8.360 nan 0.000 0.450 38 M N -0.006 119.607 119.600 0.022 0.000 2.065 38 M HA -0.160 4.321 4.480 0.000 0.000 0.259 38 M C 2.509 178.861 176.300 0.088 0.000 1.069 38 M CA 1.437 56.769 55.300 0.054 0.000 1.110 38 M CB -0.210 32.428 32.600 0.063 0.000 1.328 38 M HN 0.046 nan 8.290 nan 0.000 0.405 39 R N 0.319 120.895 120.500 0.126 0.000 2.096 39 R HA -0.108 4.233 4.340 0.000 0.000 0.235 39 R C 2.123 178.517 176.300 0.156 0.000 1.127 39 R CA 1.152 57.354 56.100 0.170 0.000 0.968 39 R CB -1.337 29.139 30.300 0.294 0.000 0.861 39 R HN 0.341 nan 8.270 nan 0.000 0.440 40 L N 1.848 123.159 121.223 0.147 0.000 1.989 40 L HA -0.189 4.151 4.340 0.000 0.000 0.211 40 L C 1.916 178.875 176.870 0.148 0.000 1.071 40 L CA 1.952 56.901 54.840 0.181 0.000 0.749 40 L CB -0.394 41.782 42.059 0.195 0.000 0.890 40 L HN 0.008 nan 8.230 nan 0.000 0.431 41 K N -0.505 119.956 120.400 0.103 0.000 2.097 41 K HA -0.173 4.147 4.320 0.000 0.000 0.206 41 K C 1.945 178.604 176.600 0.097 0.000 1.049 41 K CA 1.806 58.145 56.287 0.085 0.000 0.933 41 K CB -0.226 32.307 32.500 0.055 0.000 0.717 41 K HN 0.535 nan 8.250 nan 0.000 0.442 42 E N 0.868 121.126 120.200 0.097 0.000 2.047 42 E HA -0.152 4.198 4.350 0.000 0.000 0.191 42 E C 2.107 178.770 176.600 0.104 0.000 0.987 42 E CA 1.016 57.471 56.400 0.092 0.000 0.799 42 E CB -0.160 29.592 29.700 0.087 0.000 0.752 42 E HN 0.284 nan 8.360 nan 0.000 0.449 43 I N 1.304 121.947 120.570 0.121 0.000 2.226 43 I HA -0.253 3.917 4.170 0.000 0.000 0.245 43 I C 2.248 178.447 176.117 0.136 0.000 1.100 43 I CA 0.682 62.057 61.300 0.125 0.000 1.374 43 I CB -0.269 37.818 38.000 0.145 0.000 1.057 43 I HN 0.134 nan 8.210 nan 0.000 0.413 44 I N 0.483 121.147 120.570 0.156 0.000 2.286 44 I HA -0.236 3.935 4.170 0.000 0.000 0.248 44 I C 2.615 178.853 176.117 0.201 0.000 1.115 44 I CA 1.425 62.836 61.300 0.185 0.000 1.392 44 I CB -1.343 36.774 38.000 0.195 0.000 1.065 44 I HN 0.368 nan 8.210 nan 0.000 0.418 45 Q N 0.854 120.744 119.800 0.150 0.000 2.050 45 Q HA -0.190 4.151 4.340 0.000 0.000 0.202 45 Q C 2.094 178.164 176.000 0.116 0.000 0.980 45 Q CA 1.358 57.236 55.803 0.126 0.000 0.840 45 Q CB -0.215 28.578 28.738 0.091 0.000 0.898 45 Q HN 0.611 nan 8.270 nan 0.000 0.424 46 E N 0.101 120.365 120.200 0.106 0.000 2.077 46 E HA -0.118 4.232 4.350 0.000 0.000 0.193 46 E C 2.192 178.854 176.600 0.104 0.000 0.989 46 E CA 1.207 57.660 56.400 0.088 0.000 0.800 46 E CB -0.010 29.735 29.700 0.076 0.000 0.746 46 E HN 0.112 nan 8.360 nan 0.000 0.452 47 V N 1.697 121.694 119.914 0.138 0.000 2.343 47 V HA -0.269 3.851 4.120 0.000 0.000 0.247 47 V C 2.438 178.672 176.094 0.233 0.000 1.051 47 V CA 1.840 64.241 62.300 0.169 0.000 1.036 47 V CB -0.829 31.089 31.823 0.159 0.000 0.654 47 V HN 0.289 nan 8.190 nan 0.000 0.451 48 A N 0.185 123.175 122.820 0.283 0.000 1.877 48 A HA -0.292 4.028 4.320 0.000 0.000 0.216 48 A C 2.354 179.974 177.584 0.059 0.000 1.186 48 A CA 2.352 54.507 52.037 0.196 0.000 0.620 48 A CB -0.534 18.548 19.000 0.136 0.000 0.822 48 A HN 0.557 nan 8.150 nan 0.000 0.443 49 K N -0.139 120.295 120.400 0.056 0.000 2.057 49 K HA -0.220 4.100 4.320 0.000 0.000 0.207 49 K C 2.068 178.668 176.600 -0.000 0.000 1.049 49 K CA 1.791 58.089 56.287 0.019 0.000 0.931 49 K CB -0.204 32.313 32.500 0.029 0.000 0.714 49 K HN 0.628 nan 8.250 nan 0.000 0.440 50 E N 0.063 120.276 120.200 0.022 0.000 2.072 50 E HA -0.166 4.184 4.350 0.000 0.000 0.191 50 E C 1.176 177.750 176.600 -0.044 0.000 0.985 50 E CA 0.936 57.338 56.400 0.004 0.000 0.801 50 E CB 0.124 29.846 29.700 0.035 0.000 0.750 50 E HN 0.239 nan 8.360 nan 0.000 0.452 51 L N 0.873 122.076 121.223 -0.033 0.000 2.629 51 L HA 0.224 4.565 4.340 0.000 0.000 0.230 51 L C 0.245 176.908 176.870 -0.346 0.000 1.151 51 L CA 0.490 55.218 54.840 -0.187 0.000 0.924 51 L CB -0.149 41.960 42.059 0.083 0.000 1.137 51 L HN 0.085 nan 8.230 nan 0.000 0.457 52 R N -1.598 118.784 120.500 -0.198 0.000 3.422 52 R HA -0.134 4.207 4.340 0.000 0.000 0.267 52 R C -0.479 175.704 176.300 -0.195 0.000 1.074 52 R CA 0.100 56.088 56.100 -0.187 0.000 0.718 52 R CB -2.443 27.718 30.300 -0.231 0.000 1.157 52 R HN 0.077 nan 8.270 nan 0.000 0.440 53 V N 0.943 120.753 119.914 -0.174 0.000 2.427 53 V HA 0.178 4.298 4.120 0.000 0.000 0.286 53 V C 0.486 176.466 176.094 -0.189 0.000 1.034 53 V CA -0.577 61.571 62.300 -0.254 0.000 0.893 53 V CB 1.837 33.354 31.823 -0.511 0.000 0.982 53 V HN 0.113 nan 8.190 nan 0.000 0.452 54 E N 4.637 124.733 120.200 -0.174 0.000 2.001 54 E HA 0.311 4.661 4.350 0.000 0.000 0.279 54 E C -0.416 176.140 176.600 -0.073 0.000 1.045 54 E CA -0.082 56.270 56.400 -0.080 0.000 0.833 54 E CB 0.355 30.038 29.700 -0.028 0.000 1.077 54 E HN 0.555 nan 8.360 nan 0.000 0.397 55 I N 7.333 127.878 120.570 -0.041 0.000 2.389 55 I HA 0.023 4.193 4.170 0.000 0.000 0.295 55 I C 1.163 177.288 176.117 0.013 0.000 1.117 55 I CA -0.022 61.272 61.300 -0.010 0.000 1.317 55 I CB 0.268 38.290 38.000 0.036 0.000 1.431 55 I HN 0.680 nan 8.210 nan 0.000 0.521 56 I N 4.645 125.222 120.570 0.011 0.000 2.193 56 I HA -0.096 4.074 4.170 0.000 0.000 0.240 56 I C 0.764 176.895 176.117 0.022 0.000 1.084 56 I CA 1.324 62.636 61.300 0.019 0.000 1.365 56 I CB -0.026 37.981 38.000 0.011 0.000 1.064 56 I HN 0.588 nan 8.210 nan 0.000 0.410 57 E N 0.320 120.538 120.200 0.030 0.000 2.383 57 E HA 0.642 4.992 4.350 0.000 0.000 0.275 57 E C -0.959 175.672 176.600 0.051 0.000 0.918 57 E CA -0.684 55.734 56.400 0.030 0.000 0.764 57 E CB 3.113 32.825 29.700 0.020 0.000 1.252 57 E HN 0.027 nan 8.360 nan 0.000 0.449 58 M N 2.334 121.953 119.600 0.032 0.000 2.298 58 M HA 0.179 4.659 4.480 0.000 0.000 0.255 58 M C -2.397 173.904 176.300 0.001 0.000 1.021 58 M CA -0.183 55.139 55.300 0.037 0.000 0.968 58 M CB 1.387 34.018 32.600 0.051 0.000 2.037 58 M HN 0.563 nan 8.290 nan 0.000 0.478 59 Q N 1.836 121.625 119.800 -0.017 0.000 2.421 59 Q HA 0.871 5.211 4.340 0.000 0.000 0.280 59 Q C -1.012 174.932 176.000 -0.092 0.000 1.085 59 Q CA -1.003 54.771 55.803 -0.049 0.000 0.807 59 Q CB 2.203 30.906 28.738 -0.059 0.000 1.405 59 Q HN 0.636 nan 8.270 nan 0.000 0.419 60 T N -2.536 111.942 114.554 -0.127 0.000 2.912 60 T HA 0.681 5.031 4.350 0.000 0.000 0.288 60 T C -0.942 173.603 174.700 -0.259 0.000 1.030 60 T CA -0.735 61.231 62.100 -0.222 0.000 1.020 60 T CB 1.593 70.372 68.868 -0.148 0.000 1.056 60 T HN 0.658 nan 8.240 nan 0.000 0.480 61 D N 0.238 120.373 120.400 -0.442 0.000 2.735 61 D HA 0.293 4.933 4.640 0.000 0.000 0.291 61 D C 0.555 176.750 176.300 -0.175 0.000 1.205 61 D CA -0.553 53.272 54.000 -0.291 0.000 0.777 61 D CB -0.244 40.413 40.800 -0.239 0.000 1.234 61 D HN 0.838 nan 8.370 nan 0.000 0.520 62 K N 0.164 120.507 120.400 -0.096 0.000 10.392 62 K HA -0.281 4.039 4.320 0.000 0.000 0.519 62 K C 0.356 176.977 176.600 0.034 0.000 0.376 62 K CA 2.098 58.376 56.287 -0.015 0.000 1.951 62 K CB -1.289 31.221 32.500 0.016 0.000 0.744 62 K HN 0.430 nan 8.250 nan 0.000 1.160 63 D N 1.563 122.020 120.400 0.096 0.000 2.388 63 D HA 0.049 4.690 4.640 0.000 0.000 0.221 63 D C 0.270 176.718 176.300 0.246 0.000 1.133 63 D CA 0.143 54.243 54.000 0.168 0.000 0.831 63 D CB -0.140 40.760 40.800 0.167 0.000 0.962 63 D HN 0.610 nan 8.370 nan 0.000 0.502 64 H N -1.984 117.103 119.070 0.028 0.000 2.950 64 H HA 0.423 4.979 4.556 0.000 0.000 0.307 64 H C -1.798 173.452 175.328 -0.129 0.000 1.403 64 H CA -1.147 54.873 56.048 -0.046 0.000 1.145 64 H CB 0.564 30.290 29.762 -0.060 0.000 1.844 64 H HN 0.008 nan 8.280 nan 0.000 0.515 65 I N 1.657 122.048 120.570 -0.298 0.000 2.498 65 I HA 0.289 4.459 4.170 0.000 0.000 0.290 65 I C -1.368 174.584 176.117 -0.275 0.000 1.032 65 I CA -0.656 60.403 61.300 -0.402 0.000 1.073 65 I CB 1.654 39.272 38.000 -0.637 0.000 1.251 65 I HN 0.664 nan 8.210 nan 0.000 0.426 66 H N 8.405 127.366 119.070 -0.181 0.000 2.511 66 H HA 0.552 5.109 4.556 0.000 0.000 0.328 66 H C -1.446 173.865 175.328 -0.028 0.000 1.044 66 H CA -0.437 55.587 56.048 -0.039 0.000 1.212 66 H CB 1.370 31.168 29.762 0.060 0.000 1.428 66 H HN 0.511 nan 8.280 nan 0.000 0.483 67 I N 5.715 126.453 120.570 0.280 0.000 2.474 67 I HA 0.135 4.305 4.170 0.000 0.000 0.294 67 I C -0.759 175.551 176.117 0.323 0.000 1.005 67 I CA -1.078 60.373 61.300 0.251 0.000 1.113 67 I CB 2.248 40.354 38.000 0.178 0.000 1.289 67 I HN 0.302 nan 8.210 nan 0.000 0.436 68 L N 6.861 128.209 121.223 0.209 0.000 2.295 68 L HA 0.805 5.145 4.340 0.000 0.000 0.281 68 L C -0.420 176.462 176.870 0.021 0.000 1.018 68 L CA -0.083 54.797 54.840 0.067 0.000 0.841 68 L CB 0.845 42.913 42.059 0.015 0.000 1.218 68 L HN 0.693 nan 8.230 nan 0.000 0.424 69 A N 3.377 126.203 122.820 0.011 0.000 2.413 69 A HA 0.680 5.001 4.320 0.000 0.000 0.307 69 A C -1.393 176.188 177.584 -0.004 0.000 1.087 69 A CA -0.652 51.360 52.037 -0.041 0.000 0.750 69 A CB 1.273 20.170 19.000 -0.172 0.000 1.296 69 A HN 0.649 nan 8.150 nan 0.000 0.423 70 D N 0.647 121.014 120.400 -0.055 0.000 2.303 70 D HA 0.621 5.261 4.640 0.000 0.000 0.236 70 D C -0.924 175.317 176.300 -0.099 0.000 1.068 70 D CA 0.029 54.009 54.000 -0.033 0.000 0.830 70 D CB 0.570 41.332 40.800 -0.064 0.000 1.109 70 D HN 0.386 nan 8.370 nan 0.000 0.496 71 I N 2.493 123.062 120.570 -0.001 0.000 2.533 71 I HA 0.189 4.359 4.170 0.000 0.000 0.290 71 I C -0.318 175.723 176.117 -0.127 0.000 1.056 71 I CA -1.119 60.142 61.300 -0.066 0.000 1.057 71 I CB 1.980 39.927 38.000 -0.089 0.000 1.240 71 I HN 0.349 nan 8.210 nan 0.000 0.423 72 D N 9.044 129.328 120.400 -0.194 0.000 2.502 72 D HA -0.001 4.639 4.640 0.000 0.000 0.249 72 D C -1.330 174.774 176.300 -0.327 0.000 1.188 72 D CA -1.193 52.549 54.000 -0.430 0.000 0.890 72 D CB 1.337 42.024 40.800 -0.188 0.000 1.140 72 D HN 0.290 nan 8.370 nan 0.000 0.505 73 P HA -0.141 nan 4.420 nan 0.000 0.218 73 P C 1.171 178.392 177.300 -0.133 0.000 1.146 73 P CA 0.728 63.686 63.100 -0.237 0.000 0.813 73 P CB 0.332 31.883 31.700 -0.249 0.000 0.778 74 S N -1.488 114.138 115.700 -0.124 0.000 2.428 74 S HA -0.051 4.419 4.470 0.000 0.000 0.230 74 S C 1.475 176.095 174.600 0.034 0.000 1.014 74 S CA 0.384 58.561 58.200 -0.038 0.000 0.957 74 S CB -0.799 62.383 63.200 -0.030 0.000 0.784 74 S HN 0.080 nan 8.310 nan 0.000 0.499 75 F N 1.981 121.850 119.950 -0.135 0.000 2.094 75 F HA 0.340 4.867 4.527 0.000 0.000 0.291 75 F C 1.168 176.907 175.800 -0.101 0.000 1.109 75 F CA 1.159 59.095 58.000 -0.106 0.000 1.221 75 F CB -0.590 38.344 39.000 -0.110 0.000 1.014 75 F HN 0.240 nan 8.300 nan 0.000 0.473 76 G N 0.074 108.727 108.800 -0.246 0.000 3.444 76 G HA2 -0.088 3.872 3.960 0.000 0.000 0.685 76 G HA3 -0.088 3.872 3.960 0.000 0.000 0.685 76 G C 0.242 174.887 174.900 -0.426 0.000 1.145 76 G CA -0.444 44.442 45.100 -0.355 0.000 0.973 76 G HN 0.381 nan 8.290 nan 0.000 0.525 77 V N 3.641 123.328 119.914 -0.379 0.000 2.317 77 V HA -0.324 3.796 4.120 0.000 0.000 0.251 77 V C 3.038 179.007 176.094 -0.209 0.000 1.065 77 V CA 2.588 64.673 62.300 -0.358 0.000 1.049 77 V CB -0.516 30.946 31.823 -0.601 0.000 0.651 77 V HN 0.800 nan 8.190 nan 0.000 0.450 78 M N -0.598 118.855 119.600 -0.247 0.000 2.446 78 M HA -0.108 4.372 4.480 0.000 0.000 0.263 78 M C 1.997 178.149 176.300 -0.246 0.000 1.066 78 M CA 1.377 56.547 55.300 -0.217 0.000 1.087 78 M CB -1.127 31.356 32.600 -0.196 0.000 1.406 78 M HN 0.419 nan 8.290 nan 0.000 0.459 79 K N -0.833 119.355 120.400 -0.352 0.000 2.116 79 K HA -0.093 4.228 4.320 0.000 0.000 0.203 79 K C 1.873 178.376 176.600 -0.162 0.000 1.052 79 K CA 0.925 56.981 56.287 -0.386 0.000 0.952 79 K CB -0.256 31.727 32.500 -0.861 0.000 0.729 79 K HN 0.203 nan 8.250 nan 0.000 0.446 80 F N 1.984 121.818 119.950 -0.195 0.000 2.146 80 F HA -0.097 4.431 4.527 0.000 0.000 0.298 80 F C 1.763 177.536 175.800 -0.044 0.000 1.096 80 F CA 1.102 59.117 58.000 0.025 0.000 1.275 80 F CB -0.166 38.883 39.000 0.082 0.000 1.008 80 F HN -0.141 nan 8.300 nan 0.000 0.480 81 I N 0.387 120.744 120.570 -0.356 0.000 2.163 81 I HA -0.269 3.901 4.170 0.000 0.000 0.240 81 I C 2.629 178.431 176.117 -0.524 0.000 1.081 81 I CA 1.182 62.161 61.300 -0.535 0.000 1.353 81 I CB -0.624 37.181 38.000 -0.325 0.000 1.054 81 I HN 0.029 nan 8.210 nan 0.000 0.407 82 K N 0.988 121.183 120.400 -0.343 0.000 2.034 82 K HA -0.226 4.094 4.320 0.000 0.000 0.214 82 K C 2.013 178.469 176.600 -0.240 0.000 1.051 82 K CA 2.616 58.742 56.287 -0.268 0.000 0.931 82 K CB -0.701 31.687 32.500 -0.188 0.000 0.715 82 K HN 0.291 nan 8.250 nan 0.000 0.446 83 T N 0.984 115.419 114.554 -0.198 0.000 2.701 83 T HA -0.073 4.277 4.350 0.000 0.000 0.263 83 T C 1.990 176.587 174.700 -0.171 0.000 1.040 83 T CA 1.680 63.705 62.100 -0.125 0.000 1.147 83 T CB -0.451 68.402 68.868 -0.025 0.000 0.865 83 T HN 0.401 nan 8.240 nan 0.000 0.426 84 A N 1.871 124.490 122.820 -0.335 0.000 1.908 84 A HA -0.173 4.147 4.320 0.000 0.000 0.218 84 A C 2.293 179.750 177.584 -0.212 0.000 1.181 84 A CA 1.784 53.646 52.037 -0.292 0.000 0.627 84 A CB -0.479 18.198 19.000 -0.538 0.000 0.818 84 A HN 0.469 nan 8.150 nan 0.000 0.445 85 K N -1.039 119.071 120.400 -0.484 0.000 2.031 85 K HA -0.018 4.302 4.320 0.000 0.000 0.205 85 K C 2.239 178.874 176.600 0.058 0.000 1.049 85 K CA 0.918 56.939 56.287 -0.443 0.000 0.939 85 K CB -0.482 31.446 32.500 -0.954 0.000 0.717 85 K HN 0.441 nan 8.250 nan 0.000 0.438 86 G N 1.693 110.459 108.800 -0.056 0.000 2.459 86 G HA2 -0.317 3.644 3.960 0.000 0.000 0.217 86 G HA3 -0.317 3.644 3.960 0.000 0.000 0.217 86 G C 1.501 176.427 174.900 0.044 0.000 1.183 86 G CA 1.006 46.109 45.100 0.005 0.000 0.776 86 G HN 0.233 nan 8.290 nan 0.000 0.552 87 R N 0.743 121.265 120.500 0.036 0.000 2.070 87 R HA -0.116 4.224 4.340 0.000 0.000 0.232 87 R C 3.014 179.375 176.300 0.101 0.000 1.138 87 R CA 2.207 58.339 56.100 0.054 0.000 0.936 87 R CB -0.602 29.726 30.300 0.046 0.000 0.839 87 R HN 0.447 nan 8.270 nan 0.000 0.429 88 S N -0.119 115.682 115.700 0.169 0.000 2.392 88 S HA -0.225 4.245 4.470 0.000 0.000 0.232 88 S C 2.131 176.850 174.600 0.198 0.000 1.041 88 S CA 1.855 60.204 58.200 0.247 0.000 1.026 88 S CB -0.688 62.763 63.200 0.418 0.000 0.845 88 S HN 0.460 nan 8.310 nan 0.000 0.465 89 S N 1.465 117.278 115.700 0.188 0.000 2.356 89 S HA -0.087 4.384 4.470 0.000 0.000 0.223 89 S C 2.228 176.799 174.600 -0.049 0.000 1.032 89 S CA 0.927 59.092 58.200 -0.059 0.000 1.005 89 S CB -0.542 62.603 63.200 -0.092 0.000 0.867 89 S HN 0.526 nan 8.310 nan 0.000 0.449 90 R N 0.861 121.361 120.500 0.000 0.000 2.066 90 R HA 0.040 4.380 4.340 0.000 0.000 0.232 90 R C 2.267 178.567 176.300 -0.001 0.000 1.131 90 R CA 1.595 57.689 56.100 -0.009 0.000 0.955 90 R CB -0.940 29.360 30.300 0.001 0.000 0.851 90 R HN 0.550 nan 8.270 nan 0.000 0.432 91 I N 0.876 121.463 120.570 0.027 0.000 2.113 91 I HA -0.316 3.854 4.170 0.000 0.000 0.238 91 I C 2.438 178.581 176.117 0.042 0.000 1.070 91 I CA 1.169 62.489 61.300 0.033 0.000 1.332 91 I CB -0.417 37.620 38.000 0.061 0.000 1.044 91 I HN 0.129 nan 8.210 nan 0.000 0.402 92 L N 0.194 121.472 121.223 0.092 0.000 2.081 92 L HA -0.241 4.100 4.340 0.000 0.000 0.212 92 L C 2.699 179.637 176.870 0.114 0.000 1.080 92 L CA 1.487 56.434 54.840 0.178 0.000 0.754 92 L CB -0.585 41.553 42.059 0.131 0.000 0.893 92 L HN 0.195 nan 8.230 nan 0.000 0.433 93 R N -0.757 119.737 120.500 -0.009 0.000 2.148 93 R HA -0.125 4.215 4.340 0.000 0.000 0.223 93 R C 2.328 178.608 176.300 -0.034 0.000 1.088 93 R CA 0.900 56.972 56.100 -0.046 0.000 0.985 93 R CB -0.024 30.225 30.300 -0.086 0.000 0.880 93 R HN 0.440 nan 8.270 nan 0.000 0.451 94 Q N -0.276 119.502 119.800 -0.036 0.000 2.096 94 Q HA -0.097 4.243 4.340 0.000 0.000 0.197 94 Q C 1.564 177.500 176.000 -0.108 0.000 0.964 94 Q CA 1.104 56.874 55.803 -0.056 0.000 0.838 94 Q CB 0.318 29.028 28.738 -0.046 0.000 0.906 94 Q HN 0.385 nan 8.270 nan 0.000 0.444 95 E N -0.477 119.624 120.200 -0.165 0.000 2.107 95 E HA -0.063 4.287 4.350 0.000 0.000 0.191 95 E C -0.430 175.781 176.600 -0.648 0.000 0.982 95 E CA 0.549 56.682 56.400 -0.445 0.000 0.809 95 E CB 0.290 29.619 29.700 -0.618 0.000 0.756 95 E HN 0.127 nan 8.360 nan 0.000 0.459 96 F N 0.697 120.618 119.950 -0.048 0.000 2.434 96 F HA 0.279 4.806 4.527 0.000 0.000 0.355 96 F C 0.591 176.323 175.800 -0.113 0.000 1.115 96 F CA -0.813 57.158 58.000 -0.048 0.000 1.010 96 F CB 1.115 40.059 39.000 -0.095 0.000 1.234 96 F HN -0.237 nan 8.300 nan 0.000 0.439 97 N N 0.903 119.667 118.700 0.107 0.000 2.272 97 N HA -0.214 4.526 4.740 0.000 0.000 0.185 97 N C 2.020 177.570 175.510 0.066 0.000 1.014 97 N CA 1.104 54.191 53.050 0.061 0.000 0.870 97 N CB -0.263 38.262 38.487 0.064 0.000 0.975 97 N HN 0.628 nan 8.380 nan 0.000 0.433 98 H N -0.086 119.030 119.070 0.075 0.000 2.521 98 H HA 0.007 4.564 4.556 0.000 0.000 0.286 98 H C 1.548 176.892 175.328 0.028 0.000 1.034 98 H CA 0.689 56.764 56.048 0.044 0.000 1.278 98 H CB -0.451 29.335 29.762 0.040 0.000 1.386 98 H HN 0.294 nan 8.280 nan 0.000 0.567 99 L N 0.105 121.104 121.223 -0.374 0.000 2.418 99 L HA 0.029 4.370 4.340 0.000 0.000 0.218 99 L C 2.700 179.486 176.870 -0.141 0.000 1.125 99 L CA 0.718 55.388 54.840 -0.284 0.000 0.835 99 L CB -0.045 41.816 42.059 -0.330 0.000 0.953 99 L HN 0.184 nan 8.230 nan 0.000 0.454 100 K N -0.056 120.293 120.400 -0.085 0.000 2.214 100 K HA -0.057 4.263 4.320 0.000 0.000 0.201 100 K C 2.140 178.730 176.600 -0.017 0.000 1.049 100 K CA 1.237 57.494 56.287 -0.051 0.000 0.978 100 K CB 0.225 32.703 32.500 -0.038 0.000 0.842 100 K HN 0.219 nan 8.250 nan 0.000 0.474 101 T N -1.169 113.389 114.554 0.008 0.000 2.985 101 T HA 0.045 4.395 4.350 0.000 0.000 0.266 101 T C 1.524 176.245 174.700 0.035 0.000 1.076 101 T CA 0.752 62.867 62.100 0.025 0.000 1.135 101 T CB 0.048 68.940 68.868 0.039 0.000 0.890 101 T HN 0.133 nan 8.240 nan 0.000 0.480 102 K N 0.165 120.592 120.400 0.046 0.000 2.352 102 K HA 0.386 4.706 4.320 0.000 0.000 0.194 102 K C 0.153 176.800 176.600 0.078 0.000 1.038 102 K CA 0.137 56.461 56.287 0.062 0.000 1.023 102 K CB 0.396 32.947 32.500 0.085 0.000 0.840 102 K HN 0.351 nan 8.250 nan 0.000 0.519 103 L N 1.504 122.756 121.223 0.048 0.000 2.381 103 L HA 0.289 4.629 4.340 0.000 0.000 0.268 103 L C -1.788 175.088 176.870 0.011 0.000 0.997 103 L CA -1.963 52.912 54.840 0.059 0.000 0.818 103 L CB 1.964 44.024 42.059 0.000 0.000 1.310 103 L HN -0.189 nan 8.230 nan 0.000 0.416 104 P HA -0.045 nan 4.420 nan 0.000 0.221 104 P C 0.277 177.543 177.300 -0.056 0.000 1.150 104 P CA 0.996 64.090 63.100 -0.010 0.000 0.800 104 P CB 0.286 31.989 31.700 0.005 0.000 0.787 105 T N -4.911 109.585 114.554 -0.097 0.000 2.787 105 T HA 0.344 4.694 4.350 0.000 0.000 0.297 105 T C 0.516 175.084 174.700 -0.219 0.000 1.221 105 T CA -0.861 61.158 62.100 -0.135 0.000 1.006 105 T CB 1.213 70.016 68.868 -0.107 0.000 1.328 105 T HN -0.163 nan 8.240 nan 0.000 0.509 106 L N -1.158 119.851 121.223 -0.358 0.000 2.168 106 L HA 0.374 4.715 4.340 0.000 0.000 0.203 106 L C 0.090 176.585 176.870 -0.625 0.000 1.078 106 L CA 0.455 54.901 54.840 -0.657 0.000 0.780 106 L CB 0.078 41.477 42.059 -1.099 0.000 0.939 106 L HN 0.658 nan 8.230 nan 0.000 0.451 107 W N -0.573 120.697 121.300 -0.050 0.000 3.052 107 W HA 0.358 5.018 4.660 0.000 0.000 0.366 107 W C 0.500 176.961 176.519 -0.096 0.000 1.438 107 W CA -0.636 56.677 57.345 -0.054 0.000 1.266 107 W CB 0.470 29.844 29.460 -0.143 0.000 1.720 107 W HN -0.155 nan 8.180 nan 0.000 0.657 108 T N -2.530 112.151 114.554 0.212 0.000 2.841 108 T HA 0.251 4.601 4.350 0.000 0.000 0.276 108 T C 0.203 174.915 174.700 0.019 0.000 1.003 108 T CA -0.810 61.324 62.100 0.057 0.000 0.995 108 T CB 0.910 69.805 68.868 0.045 0.000 1.260 108 T HN 0.601 nan 8.240 nan 0.000 0.581 109 N N -0.507 118.187 118.700 -0.011 0.000 2.314 109 N HA 0.172 4.912 4.740 0.000 0.000 0.200 109 N C 0.374 175.862 175.510 -0.035 0.000 1.135 109 N CA -0.623 52.404 53.050 -0.038 0.000 0.835 109 N CB 0.380 38.846 38.487 -0.034 0.000 0.989 109 N HN 0.374 nan 8.380 nan 0.000 0.478 110 S N 0.420 116.116 115.700 -0.007 0.000 2.718 110 S HA 0.748 5.218 4.470 0.000 0.000 0.300 110 S C -0.594 174.027 174.600 0.035 0.000 1.117 110 S CA -0.388 57.823 58.200 0.019 0.000 1.002 110 S CB 1.312 64.543 63.200 0.052 0.000 1.092 110 S HN 0.503 nan 8.310 nan 0.000 0.542 111 C N 1.178 120.526 119.300 0.081 0.000 3.099 111 C HA 0.645 5.106 4.460 0.000 0.000 0.357 111 C C -1.571 173.528 174.990 0.182 0.000 1.171 111 C CA -1.287 57.825 59.018 0.157 0.000 1.129 111 C CB -0.404 27.389 27.740 0.088 0.000 1.420 111 C HN 0.872 nan 8.230 nan 0.000 0.510 112 F N 2.243 122.230 119.950 0.062 0.000 2.469 112 F HA 0.912 5.439 4.527 0.000 0.000 0.332 112 F C -0.630 175.202 175.800 0.054 0.000 1.103 112 F CA -1.071 56.947 58.000 0.031 0.000 0.979 112 F CB 1.072 40.067 39.000 -0.009 0.000 1.137 112 F HN 0.715 nan 8.300 nan 0.000 0.463 113 I N 4.909 125.035 120.570 -0.740 0.000 2.534 113 I HA 0.405 4.576 4.170 0.000 0.000 0.288 113 I C -1.231 174.540 176.117 -0.576 0.000 1.077 113 I CA -0.595 60.449 61.300 -0.426 0.000 1.051 113 I CB 2.284 40.196 38.000 -0.146 0.000 1.234 113 I HN 0.659 nan 8.210 nan 0.000 0.425 114 S N 2.430 117.993 115.700 -0.228 0.000 2.575 114 S HA 0.592 5.062 4.470 0.000 0.000 0.278 114 S C -0.404 174.224 174.600 0.046 0.000 1.139 114 S CA -0.712 57.434 58.200 -0.090 0.000 0.954 114 S CB 1.711 64.924 63.200 0.022 0.000 1.054 114 S HN 0.640 nan 8.310 nan 0.000 0.483 115 T N 0.102 114.631 114.554 -0.042 0.000 2.884 115 T HA 0.584 4.934 4.350 0.000 0.000 0.298 115 T C -0.123 174.531 174.700 -0.075 0.000 0.998 115 T CA -0.666 61.317 62.100 -0.194 0.000 1.124 115 T CB 1.123 69.849 68.868 -0.236 0.000 0.931 115 T HN 1.078 nan 8.240 nan 0.000 0.531 116 V N 2.225 122.068 119.914 -0.118 0.000 2.588 116 V HA 0.873 4.994 4.120 0.000 0.000 0.304 116 V C 0.009 176.069 176.094 -0.055 0.000 1.042 116 V CA 0.498 62.787 62.300 -0.018 0.000 0.877 116 V CB 1.144 32.986 31.823 0.032 0.000 0.996 116 V HN 1.542 nan 8.190 nan 0.000 0.425 117 G N 3.593 112.384 108.800 -0.014 0.000 2.376 117 G HA2 0.532 4.492 3.960 0.000 0.000 0.302 117 G HA3 0.532 4.492 3.960 0.000 0.000 0.302 117 G C -0.610 174.289 174.900 -0.001 0.000 1.586 117 G CA -0.074 45.017 45.100 -0.015 0.000 0.907 117 G HN 1.212 nan 8.290 nan 0.000 0.655 118 G N -0.685 108.118 108.800 0.005 0.000 2.471 118 G HA2 0.801 4.761 3.960 0.000 0.000 0.332 118 G HA3 0.801 4.761 3.960 0.000 0.000 0.332 118 G C 0.645 175.550 174.900 0.007 0.000 1.176 118 G CA 0.423 45.528 45.100 0.009 0.000 0.949 118 G HN 1.994 nan 8.290 nan 0.000 0.488 119 A N 1.527 124.352 122.820 0.009 0.000 2.581 119 A HA 0.218 4.538 4.320 0.000 0.000 0.257 119 A C -0.094 177.498 177.584 0.012 0.000 1.022 119 A CA 0.157 52.200 52.037 0.010 0.000 0.812 119 A CB 0.000 19.007 19.000 0.011 0.000 0.918 119 A HN 0.551 nan 8.150 nan 0.000 0.516 120 P HA -0.110 nan 4.420 nan 0.000 0.215 120 P C 1.412 178.727 177.300 0.026 0.000 1.157 120 P CA 0.970 64.082 63.100 0.019 0.000 0.859 120 P CB -0.090 31.620 31.700 0.018 0.000 0.786 121 L N -1.081 120.157 121.223 0.026 0.000 3.601 121 L HA -0.409 3.931 4.340 0.000 0.000 0.053 121 L C 2.240 179.132 176.870 0.036 0.000 4.292 121 L CA 2.303 57.159 54.840 0.028 0.000 0.729 121 L CB -1.900 40.172 42.059 0.022 0.000 3.467 121 L HN 0.138 nan 8.230 nan 0.000 0.777 122 N N -0.320 118.402 118.700 0.036 0.000 2.216 122 N HA -0.093 4.648 4.740 0.000 0.000 0.183 122 N C 1.531 177.078 175.510 0.062 0.000 1.017 122 N CA 1.577 54.652 53.050 0.042 0.000 0.861 122 N CB 0.186 38.693 38.487 0.034 0.000 0.986 122 N HN 0.285 nan 8.380 nan 0.000 0.428 123 V N 1.047 121.000 119.914 0.065 0.000 2.392 123 V HA -0.176 3.944 4.120 0.000 0.000 0.249 123 V C 2.368 178.541 176.094 0.133 0.000 1.059 123 V CA 1.090 63.448 62.300 0.096 0.000 1.051 123 V CB -0.213 31.653 31.823 0.072 0.000 0.658 123 V HN 0.159 nan 8.190 nan 0.000 0.455 124 V N -0.154 119.820 119.914 0.100 0.000 2.427 124 V HA -0.248 3.872 4.120 0.000 0.000 0.248 124 V C 2.369 178.554 176.094 0.152 0.000 1.051 124 V CA 2.219 64.592 62.300 0.123 0.000 1.048 124 V CB -0.613 31.253 31.823 0.072 0.000 0.666 124 V HN 0.579 nan 8.190 nan 0.000 0.456 125 K N -0.056 120.402 120.400 0.096 0.000 2.057 125 K HA -0.214 4.106 4.320 0.000 0.000 0.206 125 K C 2.198 178.826 176.600 0.047 0.000 1.050 125 K CA 1.586 57.912 56.287 0.065 0.000 0.935 125 K CB -0.092 32.433 32.500 0.042 0.000 0.715 125 K HN 0.487 nan 8.250 nan 0.000 0.439 126 Q N -0.818 119.020 119.800 0.063 0.000 2.167 126 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 126 Q C 1.818 177.757 176.000 -0.101 0.000 0.970 126 Q CA 1.525 57.338 55.803 0.016 0.000 0.855 126 Q CB -0.154 28.645 28.738 0.101 0.000 0.911 126 Q HN 0.416 nan 8.270 nan 0.000 0.438 127 Y N 0.913 121.166 120.300 -0.077 0.000 2.163 127 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 127 Y C 1.727 177.553 175.900 -0.122 0.000 1.136 127 Y CA 1.418 59.454 58.100 -0.106 0.000 1.147 127 Y CB -0.062 38.458 38.460 0.099 0.000 0.987 127 Y HN -0.003 nan 8.280 nan 0.000 0.509 128 I N 0.082 120.606 120.570 -0.077 0.000 2.163 128 I HA -0.240 3.930 4.170 0.000 0.000 0.240 128 I C 2.377 178.383 176.117 -0.185 0.000 1.081 128 I CA 1.756 62.978 61.300 -0.130 0.000 1.353 128 I CB -0.535 37.475 38.000 0.018 0.000 1.054 128 I HN 0.173 nan 8.210 nan 0.000 0.407 129 E N 1.588 121.705 120.200 -0.138 0.000 2.171 129 E HA -0.236 4.114 4.350 0.000 0.000 0.197 129 E C 1.585 178.085 176.600 -0.167 0.000 0.997 129 E CA 1.555 57.881 56.400 -0.124 0.000 0.810 129 E CB -0.185 29.463 29.700 -0.087 0.000 0.738 129 E HN 0.391 nan 8.360 nan 0.000 0.467 130 N N 0.342 118.865 118.700 -0.295 0.000 2.336 130 N HA -0.019 4.721 4.740 0.000 0.000 0.189 130 N C -0.244 175.201 175.510 -0.108 0.000 1.113 130 N CA 0.085 52.971 53.050 -0.274 0.000 0.858 130 N CB 0.288 38.410 38.487 -0.609 0.000 0.970 130 N HN 0.195 nan 8.380 nan 0.000 0.471 131 Q N 0.989 120.665 119.800 -0.206 0.000 2.394 131 Q HA 0.158 4.498 4.340 0.000 0.000 0.248 131 Q C 0.322 176.218 176.000 -0.174 0.000 0.992 131 Q CA 0.200 55.860 55.803 -0.238 0.000 0.888 131 Q CB 0.882 29.421 28.738 -0.331 0.000 1.257 131 Q HN 0.250 nan 8.270 nan 0.000 0.462 132 Q N 1.081 120.731 119.800 -0.249 0.000 2.340 132 Q HA 0.100 4.440 4.340 0.000 0.000 0.249 132 Q C 0.567 176.481 176.000 -0.143 0.000 0.957 132 Q CA 0.048 55.754 55.803 -0.161 0.000 0.882 132 Q CB 0.431 29.049 28.738 -0.200 0.000 1.235 132 Q HN 0.663 nan 8.270 nan 0.000 0.439 133 N N -0.599 118.045 118.700 -0.092 0.000 2.204 133 N HA 0.074 4.814 4.740 0.000 0.000 0.219 133 N C -0.590 174.882 175.510 -0.064 0.000 1.151 133 N CA -0.100 52.904 53.050 -0.077 0.000 0.867 133 N CB 0.647 39.099 38.487 -0.058 0.000 1.043 133 N HN 0.461 nan 8.380 nan 0.000 0.516 134 S N -0.635 115.024 115.700 -0.068 0.000 2.655 134 S HA 0.171 4.641 4.470 0.000 0.000 0.263 134 S C -1.041 173.526 174.600 -0.054 0.000 1.091 134 S CA -0.903 57.265 58.200 -0.053 0.000 0.865 134 S CB 0.504 63.682 63.200 -0.036 0.000 1.146 134 S HN 0.009 nan 8.310 nan 0.000 0.482 135 N N 0.037 118.713 118.700 -0.041 0.000 2.236 135 N HA 0.214 4.954 4.740 0.000 0.000 0.196 135 N C 0.032 175.532 175.510 -0.017 0.000 1.114 135 N CA -0.057 52.973 53.050 -0.034 0.000 0.859 135 N CB -0.032 38.436 38.487 -0.031 0.000 0.982 135 N HN 0.412 nan 8.380 nan 0.000 0.493 136 R N 1.147 121.638 120.500 -0.015 0.000 2.756 136 R HA 0.001 4.341 4.340 0.000 0.000 0.264 136 R C -1.213 175.090 176.300 0.004 0.000 1.026 136 R CA -0.910 55.187 56.100 -0.005 0.000 1.121 136 R CB 0.249 30.545 30.300 -0.007 0.000 0.999 136 R HN -0.016 nan 8.270 nan 0.000 0.449 137 P HA -0.258 nan 4.420 nan 0.000 0.214 137 P C 0.438 177.752 177.300 0.024 0.000 1.169 137 P CA 1.599 64.709 63.100 0.017 0.000 0.908 137 P CB 0.170 31.878 31.700 0.013 0.000 0.791 138 K N -0.686 119.725 120.400 0.018 0.000 2.059 138 K HA -0.240 4.080 4.320 0.000 0.000 0.212 138 K C 2.305 178.925 176.600 0.033 0.000 1.050 138 K CA 1.531 57.831 56.287 0.022 0.000 0.927 138 K CB -0.502 32.005 32.500 0.013 0.000 0.714 138 K HN 0.176 nan 8.250 nan 0.000 0.447 139 Q N 0.934 120.750 119.800 0.026 0.000 2.061 139 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 139 Q C 1.962 178.010 176.000 0.080 0.000 0.984 139 Q CA 1.561 57.383 55.803 0.033 0.000 0.846 139 Q CB -0.189 28.548 28.738 -0.002 0.000 0.902 139 Q HN 0.352 nan 8.270 nan 0.000 0.421 140 K N 0.648 121.092 120.400 0.074 0.000 2.147 140 K HA -0.151 4.169 4.320 0.000 0.000 0.205 140 K C 2.032 178.727 176.600 0.158 0.000 1.049 140 K CA 1.131 57.495 56.287 0.127 0.000 0.936 140 K CB -0.005 32.546 32.500 0.085 0.000 0.722 140 K HN 0.306 nan 8.250 nan 0.000 0.446 141 E N 0.730 120.990 120.200 0.100 0.000 2.107 141 E HA -0.159 4.191 4.350 0.000 0.000 0.191 141 E C 1.983 178.638 176.600 0.092 0.000 0.982 141 E CA 0.819 57.267 56.400 0.080 0.000 0.809 141 E CB 0.094 29.823 29.700 0.048 0.000 0.756 141 E HN 0.192 nan 8.360 nan 0.000 0.459 142 K N 0.803 121.265 120.400 0.104 0.000 2.026 142 K HA -0.185 4.136 4.320 0.000 0.000 0.208 142 K C 2.013 178.719 176.600 0.177 0.000 1.048 142 K CA 1.391 57.741 56.287 0.106 0.000 0.929 142 K CB -0.195 32.353 32.500 0.080 0.000 0.713 142 K HN 0.303 nan 8.250 nan 0.000 0.439 143 W N 2.258 123.571 121.300 0.022 0.000 2.379 143 W HA -0.216 4.444 4.660 0.000 0.000 0.307 143 W C 1.800 178.383 176.519 0.105 0.000 1.200 143 W CA 1.549 58.931 57.345 0.062 0.000 1.297 143 W CB -0.169 29.304 29.460 0.022 0.000 1.140 143 W HN 0.070 nan 8.180 nan 0.000 0.507 144 K N 0.622 121.052 120.400 0.050 0.000 2.009 144 K HA -0.254 4.067 4.320 0.000 0.000 0.210 144 K C 2.394 178.912 176.600 -0.137 0.000 1.049 144 K CA 2.228 58.453 56.287 -0.102 0.000 0.929 144 K CB -0.764 31.748 32.500 0.021 0.000 0.714 144 K HN 0.007 nan 8.250 nan 0.000 0.440 145 S N -0.414 115.263 115.700 -0.038 0.000 2.374 145 S HA -0.224 4.246 4.470 0.000 0.000 0.227 145 S C 1.814 176.382 174.600 -0.053 0.000 1.037 145 S CA 1.530 59.710 58.200 -0.034 0.000 1.024 145 S CB -0.513 62.695 63.200 0.013 0.000 0.861 145 S HN 0.527 nan 8.310 nan 0.000 0.456 146 Y N 2.626 122.818 120.300 -0.180 0.000 2.092 146 Y HA -0.140 4.411 4.550 0.000 0.000 0.282 146 Y C 2.386 178.106 175.900 -0.300 0.000 1.126 146 Y CA 2.128 60.105 58.100 -0.206 0.000 1.111 146 Y CB -0.973 37.378 38.460 -0.180 0.000 0.987 146 Y HN 0.167 nan 8.280 nan 0.000 0.489 147 V N -1.441 118.076 119.914 -0.662 0.000 2.343 147 V HA -0.206 3.914 4.120 0.000 0.000 0.247 147 V C 1.877 177.697 176.094 -0.456 0.000 1.051 147 V CA 2.305 64.165 62.300 -0.733 0.000 1.036 147 V CB -0.957 30.364 31.823 -0.837 0.000 0.654 147 V HN 0.290 nan 8.190 nan 0.000 0.451 148 D N 1.074 121.271 120.400 -0.338 0.000 2.221 148 D HA -0.156 4.484 4.640 0.000 0.000 0.204 148 D C 1.753 177.928 176.300 -0.207 0.000 0.982 148 D CA 1.769 55.639 54.000 -0.216 0.000 0.857 148 D CB -0.555 40.156 40.800 -0.148 0.000 0.934 148 D HN 0.659 nan 8.370 nan 0.000 0.475 149 N N -0.484 118.068 118.700 -0.248 0.000 2.322 149 N HA 0.051 4.791 4.740 0.000 0.000 0.216 149 N C -0.829 174.518 175.510 -0.271 0.000 1.144 149 N CA -0.036 52.885 53.050 -0.216 0.000 0.830 149 N CB 0.088 38.473 38.487 -0.171 0.000 1.034 149 N HN -0.075 nan 8.380 nan 0.000 0.484 150 L N 0.469 121.506 121.223 -0.311 0.000 2.322 150 L HA 0.455 4.796 4.340 0.000 0.000 0.269 150 L C 0.046 176.753 176.870 -0.272 0.000 1.012 150 L CA -0.688 53.955 54.840 -0.328 0.000 0.815 150 L CB 1.627 43.452 42.059 -0.391 0.000 1.295 150 L HN 0.107 nan 8.230 nan 0.000 0.438 151 Q N 0.527 120.126 119.800 -0.335 0.000 2.382 151 Q HA 0.533 4.873 4.340 0.000 0.000 0.229 151 Q C -0.134 175.749 176.000 -0.196 0.000 1.006 151 Q CA -0.092 55.502 55.803 -0.348 0.000 0.916 151 Q CB 1.306 29.644 28.738 -0.667 0.000 1.235 151 Q HN 0.808 nan 8.270 nan 0.000 0.512 152 T N -2.454 112.074 114.554 -0.044 0.000 2.778 152 T HA 0.663 5.014 4.350 0.000 0.000 0.293 152 T C -0.852 173.967 174.700 0.198 0.000 1.144 152 T CA -1.002 61.161 62.100 0.104 0.000 1.010 152 T CB 1.544 70.429 68.868 0.028 0.000 1.325 152 T HN 0.377 nan 8.240 nan 0.000 0.515 153 K N 0.696 121.179 120.400 0.138 0.000 2.664 153 K HA 0.671 4.991 4.320 0.000 0.000 0.234 153 K C 0.221 176.836 176.600 0.025 0.000 0.980 153 K CA -0.746 55.589 56.287 0.081 0.000 0.996 153 K CB 1.559 34.077 32.500 0.030 0.000 1.190 153 K HN 0.772 nan 8.250 nan 0.000 0.479 154 A N 2.573 125.404 122.820 0.017 0.000 3.364 154 A HA 0.515 4.835 4.320 0.000 0.000 0.157 154 A C 0.011 177.585 177.584 -0.017 0.000 1.964 154 A CA 0.052 52.090 52.037 0.000 0.000 1.162 154 A CB -0.292 18.709 19.000 0.003 0.000 1.836 154 A HN 0.547 nan 8.150 nan 0.000 0.802 155 L N 0.000 121.215 121.223 -0.014 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 155 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502