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 3kmv_1_D DATA FIRST_RESID 8 DATA SEQUENCE ITKAKFQSYN YPNMYIRHAN FDARIDENVT PEMDSQWELV PGLANSGDGY DATA SEQUENCE VSIQSVNYPG YYLRHSNYDL SLEKNDGTSL FAESATFKIV PGLADPSYIS DATA SEQUENCE FQSYNFPTRY IRHYNYLLRL DEIVTELDRQ DATFKIIS 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.188 176.117 0.119 0.000 1.063 8 I CA 0.000 61.372 61.300 0.121 0.000 1.566 8 I CB 0.000 38.084 38.000 0.140 0.000 1.214 9 T N -0.115 114.526 114.554 0.144 0.000 2.982 9 T HA 0.457 4.806 4.350 -0.001 0.000 0.321 9 T C -1.164 173.618 174.700 0.137 0.000 1.229 9 T CA -0.705 61.473 62.100 0.130 0.000 1.044 9 T CB 2.628 71.581 68.868 0.142 0.000 1.184 9 T HN 0.162 nan 8.240 nan 0.000 0.477 10 K N 2.007 122.461 120.400 0.089 0.000 2.276 10 K HA 0.734 5.053 4.320 -0.001 0.000 0.285 10 K C -0.531 176.083 176.600 0.022 0.000 1.062 10 K CA -0.273 56.050 56.287 0.060 0.000 0.918 10 K CB 0.333 32.846 32.500 0.023 0.000 1.055 10 K HN 0.989 nan 8.250 nan 0.000 0.477 11 A N 4.051 126.860 122.820 -0.019 0.000 2.609 11 A HA 0.525 4.845 4.320 -0.001 0.000 0.291 11 A C -1.511 175.900 177.584 -0.288 0.000 1.096 11 A CA -1.037 50.918 52.037 -0.137 0.000 0.684 11 A CB 1.250 20.172 19.000 -0.130 0.000 1.282 11 A HN 0.698 nan 8.150 nan 0.000 0.412 12 K N -0.159 120.072 120.400 -0.282 0.000 2.221 12 K HA 0.733 5.053 4.320 -0.001 0.000 0.243 12 K C -1.759 174.658 176.600 -0.304 0.000 0.968 12 K CA -0.343 55.817 56.287 -0.212 0.000 0.846 12 K CB 1.442 33.931 32.500 -0.019 0.000 1.141 12 K HN 0.423 nan 8.250 nan 0.000 0.434 13 F N 1.376 121.600 119.950 0.457 0.000 2.445 13 F HA 0.263 4.789 4.527 -0.001 0.000 0.348 13 F C 0.141 176.201 175.800 0.433 0.000 1.125 13 F CA -0.714 57.513 58.000 0.378 0.000 0.983 13 F CB 1.694 40.788 39.000 0.157 0.000 1.198 13 F HN 0.337 nan 8.300 nan 0.000 0.436 14 Q N 1.966 122.086 119.800 0.534 0.000 2.241 14 Q HA 0.414 4.753 4.340 -0.001 0.000 0.254 14 Q C -0.024 176.189 176.000 0.355 0.000 0.917 14 Q CA -0.511 55.370 55.803 0.130 0.000 0.919 14 Q CB 1.738 30.474 28.738 -0.004 0.000 1.237 14 Q HN 0.678 nan 8.270 nan 0.000 0.434 15 S N 2.736 118.549 115.700 0.189 0.000 2.562 15 S HA -0.036 4.433 4.470 -0.001 0.000 0.281 15 S C 0.594 175.217 174.600 0.039 0.000 1.333 15 S CA -0.215 58.053 58.200 0.114 0.000 1.052 15 S CB 0.400 63.607 63.200 0.012 0.000 0.884 15 S HN 0.753 nan 8.310 nan 0.000 0.506 16 Y N 5.083 125.267 120.300 -0.193 0.000 2.163 16 Y HA -0.126 4.423 4.550 -0.001 0.000 0.288 16 Y C 2.040 177.810 175.900 -0.217 0.000 1.136 16 Y CA 2.443 60.388 58.100 -0.258 0.000 1.147 16 Y CB -0.205 37.975 38.460 -0.466 0.000 0.987 16 Y HN 0.874 nan 8.280 nan 0.000 0.509 17 N N -1.791 116.870 118.700 -0.065 0.000 2.392 17 N HA -0.073 4.666 4.740 -0.001 0.000 0.177 17 N C -0.909 174.298 175.510 -0.505 0.000 1.066 17 N CA 0.522 53.412 53.050 -0.267 0.000 0.895 17 N CB -0.541 37.893 38.487 -0.088 0.000 0.988 17 N HN 0.380 nan 8.380 nan 0.000 0.457 18 Y N 0.992 121.215 120.300 -0.129 0.000 2.787 18 Y HA 0.413 4.962 4.550 -0.001 0.000 0.352 18 Y C -1.828 173.979 175.900 -0.155 0.000 1.027 18 Y CA -1.924 56.090 58.100 -0.144 0.000 1.219 18 Y CB 2.022 40.367 38.460 -0.192 0.000 1.110 18 Y HN -0.003 nan 8.280 nan 0.000 0.614 19 P HA -0.061 nan 4.420 nan 0.000 0.245 19 P C 0.292 177.524 177.300 -0.114 0.000 1.212 19 P CA 0.824 63.863 63.100 -0.100 0.000 0.774 19 P CB 0.349 31.992 31.700 -0.096 0.000 0.999 20 N N -0.849 117.821 118.700 -0.049 0.000 2.280 20 N HA 0.054 4.793 4.740 -0.001 0.000 0.192 20 N C 0.378 175.884 175.510 -0.007 0.000 1.109 20 N CA 0.106 53.167 53.050 0.019 0.000 0.855 20 N CB -0.227 38.311 38.487 0.086 0.000 0.974 20 N HN 0.199 nan 8.380 nan 0.000 0.482 21 M N 0.421 119.921 119.600 -0.166 0.000 2.508 21 M HA 0.403 4.883 4.480 -0.001 0.000 0.327 21 M C -1.371 174.732 176.300 -0.329 0.000 1.160 21 M CA -0.671 54.581 55.300 -0.080 0.000 0.980 21 M CB 1.760 34.361 32.600 0.001 0.000 1.693 21 M HN -0.144 nan 8.290 nan 0.000 0.452 22 Y N 0.568 120.979 120.300 0.184 0.000 2.553 22 Y HA 0.508 5.057 4.550 -0.001 0.000 0.347 22 Y C -0.236 175.808 175.900 0.240 0.000 1.019 22 Y CA -0.926 57.314 58.100 0.232 0.000 1.032 22 Y CB 1.443 40.013 38.460 0.184 0.000 1.284 22 Y HN 0.509 nan 8.280 nan 0.000 0.466 23 I N 3.994 124.819 120.570 0.426 0.000 2.598 23 I HA 0.136 4.305 4.170 -0.001 0.000 0.284 23 I C -0.213 176.226 176.117 0.536 0.000 1.140 23 I CA 0.379 61.873 61.300 0.324 0.000 1.420 23 I CB 0.216 38.269 38.000 0.089 0.000 1.387 23 I HN 0.633 nan 8.210 nan 0.000 0.553 24 R N 4.404 125.163 120.500 0.432 0.000 2.739 24 R HA 0.549 4.889 4.340 -0.001 0.000 0.271 24 R C -1.154 175.379 176.300 0.388 0.000 1.010 24 R CA -1.046 55.304 56.100 0.417 0.000 0.897 24 R CB 0.809 31.198 30.300 0.148 0.000 1.236 24 R HN 0.621 nan 8.270 nan 0.000 0.466 25 H N -0.244 119.001 119.070 0.292 0.000 2.479 25 H HA 0.892 5.447 4.556 -0.001 0.000 0.335 25 H C -1.122 174.196 175.328 -0.017 0.000 1.142 25 H CA -0.772 55.365 56.048 0.149 0.000 1.234 25 H CB 2.058 31.900 29.762 0.133 0.000 1.503 25 H HN 0.950 nan 8.280 nan 0.000 0.510 26 A N 2.461 125.291 122.820 0.016 0.000 2.465 26 A HA 0.453 4.772 4.320 -0.001 0.000 0.292 26 A C -0.317 177.217 177.584 -0.083 0.000 1.041 26 A CA -0.639 51.343 52.037 -0.091 0.000 0.718 26 A CB 0.473 19.434 19.000 -0.064 0.000 1.266 26 A HN 0.976 nan 8.150 nan 0.000 0.403 27 N N 0.517 119.098 118.700 -0.198 0.000 2.747 27 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 27 N C 0.021 175.501 175.510 -0.051 0.000 1.107 27 N CA 1.540 54.499 53.050 -0.151 0.000 0.707 27 N CB -1.624 36.855 38.487 -0.013 0.000 1.054 27 N HN 1.389 nan 8.380 nan 0.000 0.555 28 F N -3.691 116.253 119.950 -0.011 0.000 2.890 28 F HA -0.335 4.192 4.527 -0.001 0.000 0.346 28 F C 0.582 176.424 175.800 0.070 0.000 0.660 28 F CA 1.260 59.256 58.000 -0.007 0.000 1.091 28 F CB -1.841 37.151 39.000 -0.014 0.000 1.535 28 F HN 0.228 nan 8.300 nan 0.000 0.314 29 D N 0.362 120.864 120.400 0.170 0.000 2.304 29 D HA 0.586 5.225 4.640 -0.001 0.000 0.247 29 D C 0.317 176.723 176.300 0.176 0.000 1.089 29 D CA 0.430 54.524 54.000 0.155 0.000 0.910 29 D CB 1.011 41.878 40.800 0.111 0.000 1.199 29 D HN 0.327 nan 8.370 nan 0.000 0.426 30 A N 2.170 125.089 122.820 0.165 0.000 2.304 30 A HA 0.793 5.113 4.320 -0.001 0.000 0.323 30 A C -0.049 177.621 177.584 0.145 0.000 1.195 30 A CA -0.666 51.471 52.037 0.168 0.000 0.826 30 A CB 0.607 19.670 19.000 0.104 0.000 1.184 30 A HN 0.696 nan 8.150 nan 0.000 0.496 31 R N 1.123 121.722 120.500 0.165 0.000 2.762 31 R HA 0.726 5.065 4.340 -0.001 0.000 0.271 31 R C -1.158 175.262 176.300 0.201 0.000 1.038 31 R CA -0.826 55.383 56.100 0.181 0.000 0.906 31 R CB 0.847 31.247 30.300 0.167 0.000 1.259 31 R HN 0.815 nan 8.270 nan 0.000 0.457 32 I N -1.469 119.238 120.570 0.228 0.000 2.607 32 I HA 0.676 4.846 4.170 -0.001 0.000 0.305 32 I C -1.102 175.168 176.117 0.254 0.000 0.995 32 I CA -0.640 60.792 61.300 0.221 0.000 1.148 32 I CB 2.095 40.177 38.000 0.137 0.000 1.323 32 I HN 0.461 nan 8.210 nan 0.000 0.461 33 D N 2.549 123.084 120.400 0.226 0.000 2.599 33 D HA 0.256 4.895 4.640 -0.001 0.000 0.252 33 D C -1.358 175.071 176.300 0.214 0.000 1.232 33 D CA -0.341 53.773 54.000 0.191 0.000 0.819 33 D CB 2.510 43.369 40.800 0.098 0.000 1.401 33 D HN 0.826 nan 8.370 nan 0.000 0.429 34 E N -0.300 120.006 120.200 0.177 0.000 2.250 34 E HA 0.388 4.737 4.350 -0.001 0.000 0.265 34 E C -0.293 176.383 176.600 0.126 0.000 1.033 34 E CA -0.583 55.932 56.400 0.190 0.000 0.888 34 E CB 0.872 30.664 29.700 0.154 0.000 1.151 34 E HN 0.194 nan 8.360 nan 0.000 0.412 35 N N -0.388 118.381 118.700 0.115 0.000 2.727 35 N HA -0.147 4.592 4.740 -0.001 0.000 0.249 35 N C -0.822 174.695 175.510 0.011 0.000 1.048 35 N CA 0.732 53.810 53.050 0.046 0.000 0.714 35 N CB -1.603 36.903 38.487 0.031 0.000 0.959 35 N HN 0.383 nan 8.380 nan 0.000 0.544 36 V N 0.775 120.695 119.914 0.010 0.000 2.493 36 V HA 0.089 4.209 4.120 -0.001 0.000 0.292 36 V C 0.994 177.046 176.094 -0.070 0.000 1.016 36 V CA 0.593 62.877 62.300 -0.026 0.000 1.097 36 V CB 0.995 32.800 31.823 -0.031 0.000 0.947 36 V HN 0.280 nan 8.190 nan 0.000 0.479 37 T N 7.213 121.721 114.554 -0.076 0.000 2.937 37 T HA 0.451 4.800 4.350 -0.001 0.000 0.297 37 T C -2.362 172.278 174.700 -0.100 0.000 0.991 37 T CA -0.780 61.270 62.100 -0.082 0.000 0.990 37 T CB 1.857 70.690 68.868 -0.060 0.000 0.991 37 T HN 0.605 nan 8.240 nan 0.000 0.440 38 P HA 0.232 nan 4.420 nan 0.000 0.274 38 P C 0.739 177.954 177.300 -0.140 0.000 1.231 38 P CA -0.384 62.650 63.100 -0.111 0.000 0.790 38 P CB 1.258 32.894 31.700 -0.107 0.000 0.951 39 E N 1.025 121.145 120.200 -0.133 0.000 2.204 39 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 39 E C 1.182 177.663 176.600 -0.199 0.000 0.990 39 E CA 1.126 57.429 56.400 -0.162 0.000 0.821 39 E CB -0.230 29.379 29.700 -0.151 0.000 0.750 39 E HN 0.292 nan 8.360 nan 0.000 0.477 40 M N 1.081 120.567 119.600 -0.190 0.000 2.446 40 M HA -0.087 4.392 4.480 -0.001 0.000 0.263 40 M C 1.207 177.324 176.300 -0.306 0.000 1.066 40 M CA 0.965 56.133 55.300 -0.220 0.000 1.087 40 M CB -0.039 32.461 32.600 -0.166 0.000 1.406 40 M HN -0.055 nan 8.290 nan 0.000 0.459 41 D N -0.201 119.996 120.400 -0.337 0.000 2.310 41 D HA -0.058 4.582 4.640 -0.001 0.000 0.212 41 D C 1.643 177.658 176.300 -0.475 0.000 0.965 41 D CA 1.323 54.976 54.000 -0.579 0.000 0.879 41 D CB -0.120 40.338 40.800 -0.570 0.000 0.921 41 D HN 0.501 nan 8.370 nan 0.000 0.510 42 S N -1.265 114.238 115.700 -0.329 0.000 2.568 42 S HA 0.183 4.652 4.470 -0.001 0.000 0.232 42 S C 0.539 174.934 174.600 -0.342 0.000 0.975 42 S CA -0.560 57.544 58.200 -0.161 0.000 0.949 42 S CB 0.372 63.550 63.200 -0.036 0.000 0.829 42 S HN 0.014 nan 8.310 nan 0.000 0.479 43 Q N 0.511 119.948 119.800 -0.604 0.000 2.256 43 Q HA 0.558 4.897 4.340 -0.001 0.000 0.257 43 Q C -1.742 173.798 176.000 -0.765 0.000 0.936 43 Q CA -0.494 55.011 55.803 -0.498 0.000 0.903 43 Q CB 1.272 29.832 28.738 -0.297 0.000 1.263 43 Q HN 0.563 nan 8.270 nan 0.000 0.440 44 W N 0.797 122.070 121.300 -0.046 0.000 3.032 44 W HA 0.346 5.005 4.660 -0.001 0.000 0.335 44 W C -0.543 176.011 176.519 0.058 0.000 1.154 44 W CA -0.631 56.743 57.345 0.048 0.000 1.204 44 W CB 1.540 31.097 29.460 0.161 0.000 1.416 44 W HN 0.462 nan 8.180 nan 0.000 0.521 45 E N 2.738 123.146 120.200 0.348 0.000 2.129 45 E HA 0.408 4.758 4.350 -0.001 0.000 0.268 45 E C -1.098 175.705 176.600 0.338 0.000 0.900 45 E CA -0.519 56.038 56.400 0.261 0.000 0.755 45 E CB 0.891 30.692 29.700 0.170 0.000 1.117 45 E HN 0.464 nan 8.360 nan 0.000 0.410 46 L N 5.376 126.800 121.223 0.335 0.000 2.313 46 L HA 0.298 4.637 4.340 -0.001 0.000 0.282 46 L C 0.088 177.119 176.870 0.269 0.000 1.092 46 L CA -0.572 54.473 54.840 0.342 0.000 0.831 46 L CB 0.768 43.039 42.059 0.354 0.000 1.159 46 L HN 0.388 nan 8.230 nan 0.000 0.442 47 V N 1.828 121.912 119.914 0.283 0.000 3.046 47 V HA 0.677 4.796 4.120 -0.001 0.000 0.316 47 V C -2.615 173.602 176.094 0.206 0.000 1.104 47 V CA -2.890 59.552 62.300 0.236 0.000 1.006 47 V CB 1.568 33.557 31.823 0.277 0.000 1.058 47 V HN 0.454 nan 8.190 nan 0.000 0.440 48 P HA 0.211 nan 4.420 nan 0.000 0.266 48 P C 0.354 177.716 177.300 0.102 0.000 1.195 48 P CA 0.725 63.898 63.100 0.122 0.000 0.768 48 P CB 0.211 31.963 31.700 0.087 0.000 0.838 49 G N 2.460 111.313 108.800 0.088 0.000 2.305 49 G HA2 0.003 3.962 3.960 -0.001 0.000 0.243 49 G HA3 0.003 3.962 3.960 -0.001 0.000 0.243 49 G C 1.032 175.876 174.900 -0.093 0.000 1.288 49 G CA -0.366 44.742 45.100 0.013 0.000 0.901 49 G HN 0.516 nan 8.290 nan 0.000 0.516 50 L N 2.102 123.244 121.223 -0.135 0.000 2.131 50 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 50 L C 2.956 179.702 176.870 -0.207 0.000 1.092 50 L CA 1.581 56.323 54.840 -0.163 0.000 0.759 50 L CB -0.154 41.791 42.059 -0.191 0.000 0.903 50 L HN 0.648 nan 8.230 nan 0.000 0.435 51 A N -1.493 121.123 122.820 -0.340 0.000 2.063 51 A HA 0.054 4.373 4.320 -0.001 0.000 0.211 51 A C 0.759 178.017 177.584 -0.543 0.000 1.177 51 A CA 0.326 52.085 52.037 -0.464 0.000 0.759 51 A CB 0.078 18.672 19.000 -0.676 0.000 0.857 51 A HN 0.380 nan 8.150 nan 0.000 0.468 52 N N -0.684 117.698 118.700 -0.530 0.000 2.519 52 N HA 0.132 4.871 4.740 -0.001 0.000 0.291 52 N C 0.186 175.631 175.510 -0.109 0.000 1.107 52 N CA 0.492 53.330 53.050 -0.354 0.000 0.904 52 N CB 1.695 39.842 38.487 -0.567 0.000 1.500 52 N HN 0.019 nan 8.380 nan 0.000 0.510 53 S N 0.543 116.224 115.700 -0.032 0.000 2.558 53 S HA 0.275 4.744 4.470 -0.001 0.000 0.217 53 S C 1.012 175.658 174.600 0.077 0.000 0.975 53 S CA 0.342 58.560 58.200 0.030 0.000 0.912 53 S CB 0.277 63.487 63.200 0.016 0.000 0.776 53 S HN 0.531 nan 8.310 nan 0.000 0.526 54 G N 0.289 109.149 108.800 0.100 0.000 2.971 54 G HA2 0.492 4.451 3.960 -0.001 0.000 0.235 54 G HA3 0.492 4.451 3.960 -0.001 0.000 0.235 54 G C -0.781 174.214 174.900 0.159 0.000 1.351 54 G CA -0.268 44.898 45.100 0.110 0.000 1.039 54 G HN 0.085 nan 8.290 nan 0.000 0.563 55 D N -1.604 118.857 120.400 0.102 0.000 3.012 55 D HA -0.173 4.466 4.640 -0.001 0.000 0.222 55 D C 1.463 177.708 176.300 -0.091 0.000 1.167 55 D CA 2.428 56.465 54.000 0.062 0.000 0.854 55 D CB -1.436 39.476 40.800 0.187 0.000 1.107 55 D HN 1.859 nan 8.370 nan 0.000 0.421 56 G N -1.223 107.547 108.800 -0.049 0.000 2.159 56 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.256 56 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.256 56 G C 0.059 174.870 174.900 -0.149 0.000 0.977 56 G CA 0.316 45.355 45.100 -0.102 0.000 0.652 56 G HN 0.424 nan 8.290 nan 0.000 0.531 57 Y N 0.373 120.720 120.300 0.078 0.000 2.359 57 Y HA 0.473 5.023 4.550 -0.001 0.000 0.334 57 Y C 0.965 176.917 175.900 0.087 0.000 1.058 57 Y CA -0.121 58.023 58.100 0.073 0.000 1.244 57 Y CB 1.295 39.752 38.460 -0.007 0.000 1.187 57 Y HN 0.566 nan 8.280 nan 0.000 0.510 58 V N -0.574 119.535 119.914 0.325 0.000 3.074 58 V HA 0.836 4.955 4.120 -0.001 0.000 0.314 58 V C -0.362 175.909 176.094 0.296 0.000 1.117 58 V CA -0.856 61.614 62.300 0.284 0.000 1.014 58 V CB 2.088 34.094 31.823 0.305 0.000 1.057 58 V HN 0.599 nan 8.190 nan 0.000 0.438 59 S N 1.360 117.233 115.700 0.288 0.000 2.648 59 S HA 0.792 5.261 4.470 -0.001 0.000 0.305 59 S C -0.603 174.263 174.600 0.444 0.000 1.094 59 S CA -0.625 57.789 58.200 0.356 0.000 0.983 59 S CB 1.531 64.865 63.200 0.223 0.000 1.101 59 S HN 0.721 nan 8.310 nan 0.000 0.514 60 I N 2.099 122.957 120.570 0.481 0.000 2.437 60 I HA 0.335 4.505 4.170 -0.001 0.000 0.279 60 I C -0.234 176.158 176.117 0.458 0.000 1.028 60 I CA -0.266 61.243 61.300 0.348 0.000 1.142 60 I CB 1.374 39.345 38.000 -0.048 0.000 1.266 60 I HN 0.477 nan 8.210 nan 0.000 0.461 61 Q N 4.161 124.201 119.800 0.400 0.000 2.256 61 Q HA 0.352 4.692 4.340 -0.001 0.000 0.257 61 Q C -0.109 176.084 176.000 0.322 0.000 0.936 61 Q CA -0.403 55.426 55.803 0.043 0.000 0.903 61 Q CB 1.915 30.532 28.738 -0.202 0.000 1.263 61 Q HN 0.654 nan 8.270 nan 0.000 0.440 62 S N 2.229 118.057 115.700 0.213 0.000 2.549 62 S HA 0.041 4.511 4.470 -0.001 0.000 0.283 62 S C 0.935 175.484 174.600 -0.086 0.000 1.320 62 S CA -0.501 57.662 58.200 -0.062 0.000 1.058 62 S CB 0.774 63.919 63.200 -0.092 0.000 0.882 62 S HN 0.588 nan 8.310 nan 0.000 0.498 63 V N 4.702 124.504 119.914 -0.186 0.000 2.407 63 V HA -0.090 4.030 4.120 -0.001 0.000 0.245 63 V C 2.233 178.260 176.094 -0.112 0.000 1.041 63 V CA 1.897 64.122 62.300 -0.125 0.000 1.040 63 V CB -0.790 30.939 31.823 -0.157 0.000 0.671 63 V HN 0.983 nan 8.190 nan 0.000 0.455 64 N N -1.286 117.349 118.700 -0.107 0.000 2.424 64 N HA -0.088 4.651 4.740 -0.001 0.000 0.178 64 N C 0.396 175.733 175.510 -0.287 0.000 1.060 64 N CA 0.613 53.579 53.050 -0.141 0.000 0.901 64 N CB -0.190 38.234 38.487 -0.105 0.000 0.979 64 N HN 0.523 nan 8.380 nan 0.000 0.451 65 Y N 1.728 121.931 120.300 -0.161 0.000 2.836 65 Y HA 0.460 5.009 4.550 -0.001 0.000 0.359 65 Y C -2.255 173.644 175.900 -0.002 0.000 1.060 65 Y CA -2.497 55.490 58.100 -0.187 0.000 1.161 65 Y CB 0.993 39.144 38.460 -0.515 0.000 1.225 65 Y HN -0.021 nan 8.280 nan 0.000 0.621 66 P HA 0.103 nan 4.420 nan 0.000 0.268 66 P C 0.994 178.402 177.300 0.179 0.000 1.205 66 P CA 1.088 64.232 63.100 0.073 0.000 0.771 66 P CB 1.119 32.835 31.700 0.026 0.000 0.858 67 G N 0.729 109.565 108.800 0.060 0.000 2.176 67 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.253 67 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.253 67 G C -0.458 174.454 174.900 0.020 0.000 0.979 67 G CA -0.236 44.907 45.100 0.072 0.000 0.641 67 G HN 0.495 nan 8.290 nan 0.000 0.530 68 Y N -0.663 119.593 120.300 -0.074 0.000 2.377 68 Y HA 0.715 5.265 4.550 -0.001 0.000 0.339 68 Y C 0.167 176.038 175.900 -0.048 0.000 1.011 68 Y CA -1.007 57.149 58.100 0.092 0.000 1.093 68 Y CB 1.522 40.066 38.460 0.139 0.000 1.201 68 Y HN 0.147 nan 8.280 nan 0.000 0.455 69 Y N 1.660 122.249 120.300 0.482 0.000 2.545 69 Y HA 0.455 5.004 4.550 -0.001 0.000 0.348 69 Y C -0.602 175.501 175.900 0.338 0.000 1.002 69 Y CA -1.325 57.036 58.100 0.434 0.000 1.039 69 Y CB 1.451 40.177 38.460 0.443 0.000 1.271 69 Y HN 0.308 nan 8.280 nan 0.000 0.467 70 L N 3.387 124.817 121.223 0.345 0.000 2.455 70 L HA 0.333 4.672 4.340 -0.001 0.000 0.272 70 L C 0.046 177.044 176.870 0.215 0.000 1.174 70 L CA 0.418 55.336 54.840 0.128 0.000 0.869 70 L CB 0.431 42.342 42.059 -0.247 0.000 1.130 70 L HN 0.592 nan 8.230 nan 0.000 0.474 71 R N 1.764 122.341 120.500 0.128 0.000 2.626 71 R HA 0.380 4.719 4.340 -0.001 0.000 0.274 71 R C -1.199 175.128 176.300 0.045 0.000 1.031 71 R CA -0.857 55.237 56.100 -0.009 0.000 0.898 71 R CB 1.756 31.859 30.300 -0.329 0.000 1.222 71 R HN 0.755 nan 8.270 nan 0.000 0.455 72 H N 0.032 119.126 119.070 0.040 0.000 2.502 72 H HA 0.737 5.293 4.556 -0.001 0.000 0.338 72 H C -1.162 174.111 175.328 -0.091 0.000 1.155 72 H CA -0.656 55.395 56.048 0.006 0.000 1.237 72 H CB 2.104 31.906 29.762 0.067 0.000 1.534 72 H HN 0.408 nan 8.280 nan 0.000 0.523 73 S N 1.856 117.565 115.700 0.015 0.000 2.543 73 S HA 0.223 4.692 4.470 -0.001 0.000 0.273 73 S C -0.897 173.638 174.600 -0.110 0.000 1.152 73 S CA -0.808 57.335 58.200 -0.094 0.000 0.910 73 S CB 0.358 63.503 63.200 -0.091 0.000 1.105 73 S HN 0.957 nan 8.310 nan 0.000 0.465 74 N N 2.899 121.465 118.700 -0.223 0.000 2.701 74 N HA -0.220 4.519 4.740 -0.001 0.000 0.250 74 N C -0.451 174.944 175.510 -0.192 0.000 1.046 74 N CA 1.550 54.443 53.050 -0.262 0.000 0.733 74 N CB -1.566 36.862 38.487 -0.097 0.000 0.973 74 N HN 0.875 nan 8.380 nan 0.000 0.541 75 Y N -3.357 116.894 120.300 -0.082 0.000 4.538 75 Y HA -0.278 4.272 4.550 -0.001 0.000 0.225 75 Y C 0.631 176.488 175.900 -0.072 0.000 1.074 75 Y CA 1.036 59.045 58.100 -0.151 0.000 1.942 75 Y CB -1.802 36.525 38.460 -0.223 0.000 1.618 75 Y HN 0.305 nan 8.280 nan 0.000 0.642 76 D N 0.314 120.751 120.400 0.061 0.000 2.168 76 D HA 0.431 5.070 4.640 -0.001 0.000 0.246 76 D C -0.365 175.989 176.300 0.089 0.000 1.050 76 D CA -0.373 53.663 54.000 0.061 0.000 0.857 76 D CB 0.899 41.722 40.800 0.039 0.000 1.169 76 D HN -0.004 nan 8.370 nan 0.000 0.453 77 L N 2.715 123.990 121.223 0.086 0.000 2.312 77 L HA 0.437 4.777 4.340 -0.001 0.000 0.281 77 L C 0.601 177.524 176.870 0.087 0.000 1.070 77 L CA -0.144 54.746 54.840 0.085 0.000 0.805 77 L CB 0.778 42.848 42.059 0.018 0.000 1.174 77 L HN 0.637 nan 8.230 nan 0.000 0.434 78 S N 3.048 118.809 115.700 0.102 0.000 2.705 78 S HA 0.649 5.118 4.470 -0.001 0.000 0.280 78 S C -1.091 173.627 174.600 0.196 0.000 1.174 78 S CA -0.830 57.458 58.200 0.146 0.000 0.823 78 S CB 2.018 65.302 63.200 0.139 0.000 1.162 78 S HN 0.331 nan 8.310 nan 0.000 0.487 79 L N 1.127 122.517 121.223 0.279 0.000 2.272 79 L HA 0.657 4.997 4.340 -0.001 0.000 0.289 79 L C -0.542 176.587 176.870 0.431 0.000 1.032 79 L CA 0.277 55.334 54.840 0.361 0.000 0.810 79 L CB 0.671 42.916 42.059 0.310 0.000 1.205 79 L HN 0.837 nan 8.230 nan 0.000 0.422 80 E N 3.661 124.133 120.200 0.453 0.000 2.343 80 E HA 0.318 4.667 4.350 -0.001 0.000 0.270 80 E C -1.370 175.431 176.600 0.335 0.000 0.895 80 E CA -1.122 55.515 56.400 0.395 0.000 0.767 80 E CB 2.333 32.249 29.700 0.360 0.000 1.248 80 E HN 0.391 nan 8.360 nan 0.000 0.440 81 K N 2.150 122.457 120.400 -0.155 0.000 2.276 81 K HA 0.113 4.433 4.320 -0.001 0.000 0.285 81 K C -0.208 175.994 176.600 -0.664 0.000 1.062 81 K CA -0.442 55.393 56.287 -0.753 0.000 0.918 81 K CB 0.509 32.451 32.500 -0.929 0.000 1.055 81 K HN 0.336 nan 8.250 nan 0.000 0.477 82 N N 3.058 121.262 118.700 -0.827 0.000 2.454 82 N HA -0.104 4.635 4.740 -0.001 0.000 0.260 82 N C -0.314 174.700 175.510 -0.826 0.000 1.218 82 N CA 0.209 52.369 53.050 -1.484 0.000 0.904 82 N CB 0.782 38.810 38.487 -0.765 0.000 1.065 82 N HN 0.615 nan 8.380 nan 0.000 0.462 83 D N 1.786 121.730 120.400 -0.760 0.000 2.440 83 D HA 0.202 4.842 4.640 -0.001 0.000 0.216 83 D C 1.049 177.206 176.300 -0.238 0.000 1.150 83 D CA 0.171 53.962 54.000 -0.349 0.000 0.832 83 D CB -0.440 40.234 40.800 -0.210 0.000 0.992 83 D HN 0.671 nan 8.370 nan 0.000 0.502 84 G N 0.422 109.058 108.800 -0.274 0.000 2.179 84 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 84 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 84 G C 0.516 175.365 174.900 -0.086 0.000 0.977 84 G CA 0.630 45.639 45.100 -0.152 0.000 0.641 84 G HN 0.803 nan 8.290 nan 0.000 0.533 85 T N -1.489 113.036 114.554 -0.048 0.000 2.902 85 T HA 0.667 5.016 4.350 -0.001 0.000 0.280 85 T C 1.730 176.441 174.700 0.019 0.000 0.992 85 T CA 0.745 62.842 62.100 -0.005 0.000 1.015 85 T CB 1.629 70.506 68.868 0.016 0.000 1.044 85 T HN 0.946 nan 8.240 nan 0.000 0.520 86 S N 0.968 116.664 115.700 -0.006 0.000 2.406 86 S HA -0.107 4.362 4.470 -0.001 0.000 0.228 86 S C 1.944 176.534 174.600 -0.017 0.000 1.020 86 S CA 0.567 58.755 58.200 -0.019 0.000 0.965 86 S CB -0.833 62.350 63.200 -0.027 0.000 0.798 86 S HN 0.583 nan 8.310 nan 0.000 0.488 87 L N 1.172 122.391 121.223 -0.007 0.000 2.012 87 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 87 L C 2.109 178.950 176.870 -0.048 0.000 1.073 87 L CA 1.782 56.606 54.840 -0.026 0.000 0.748 87 L CB -1.183 40.870 42.059 -0.011 0.000 0.891 87 L HN 0.335 nan 8.230 nan 0.000 0.431 88 F N 0.166 120.049 119.950 -0.112 0.000 2.069 88 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 88 F C 2.311 178.011 175.800 -0.167 0.000 1.113 88 F CA 2.060 59.981 58.000 -0.132 0.000 1.214 88 F CB -0.576 38.347 39.000 -0.128 0.000 0.978 88 F HN 0.176 nan 8.300 nan 0.000 0.474 89 A N 0.021 122.868 122.820 0.045 0.000 1.877 89 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 89 A C 2.067 179.519 177.584 -0.219 0.000 1.186 89 A CA 1.840 53.838 52.037 -0.065 0.000 0.620 89 A CB -0.922 18.035 19.000 -0.073 0.000 0.822 89 A HN 0.573 nan 8.150 nan 0.000 0.443 90 E N -0.086 120.019 120.200 -0.158 0.000 2.204 90 E HA -0.075 4.274 4.350 -0.001 0.000 0.195 90 E C 1.526 178.035 176.600 -0.152 0.000 0.990 90 E CA 1.168 57.529 56.400 -0.066 0.000 0.821 90 E CB -0.097 29.631 29.700 0.046 0.000 0.750 90 E HN 0.499 nan 8.360 nan 0.000 0.477 91 S N -0.308 115.185 115.700 -0.345 0.000 2.605 91 S HA 0.203 4.673 4.470 -0.001 0.000 0.217 91 S C 0.970 175.228 174.600 -0.570 0.000 0.958 91 S CA 0.185 58.021 58.200 -0.607 0.000 0.919 91 S CB 0.802 63.476 63.200 -0.876 0.000 0.780 91 S HN 0.247 nan 8.310 nan 0.000 0.507 92 A N 1.014 123.520 122.820 -0.523 0.000 2.606 92 A HA 0.446 4.765 4.320 -0.001 0.000 0.290 92 A C 0.298 177.666 177.584 -0.359 0.000 1.174 92 A CA -0.266 51.559 52.037 -0.354 0.000 0.958 92 A CB 0.355 19.118 19.000 -0.395 0.000 1.194 92 A HN 0.228 nan 8.150 nan 0.000 0.526 93 T N 0.258 114.412 114.554 -0.667 0.000 2.824 93 T HA 0.702 5.051 4.350 -0.001 0.000 0.282 93 T C -1.178 173.108 174.700 -0.690 0.000 0.993 93 T CA -0.026 61.797 62.100 -0.462 0.000 0.967 93 T CB 0.863 69.466 68.868 -0.442 0.000 0.960 93 T HN 0.162 nan 8.240 nan 0.000 0.441 94 F N 1.201 121.314 119.950 0.271 0.000 2.588 94 F HA 0.539 5.066 4.527 -0.001 0.000 0.310 94 F C 0.173 176.209 175.800 0.393 0.000 1.082 94 F CA -1.200 57.003 58.000 0.339 0.000 0.929 94 F CB 1.993 41.149 39.000 0.260 0.000 1.254 94 F HN 0.244 nan 8.300 nan 0.000 0.455 95 K N 2.929 123.587 120.400 0.430 0.000 2.211 95 K HA 0.574 4.893 4.320 -0.001 0.000 0.275 95 K C -0.885 175.775 176.600 0.101 0.000 1.024 95 K CA -0.389 55.906 56.287 0.012 0.000 0.887 95 K CB 0.785 33.118 32.500 -0.278 0.000 1.084 95 K HN 0.648 nan 8.250 nan 0.000 0.463 96 I N 5.900 126.490 120.570 0.034 0.000 2.352 96 I HA 0.084 4.253 4.170 -0.001 0.000 0.290 96 I C 0.108 176.194 176.117 -0.052 0.000 1.036 96 I CA -0.519 60.748 61.300 -0.054 0.000 1.336 96 I CB 0.966 38.930 38.000 -0.060 0.000 1.407 96 I HN 0.366 nan 8.210 nan 0.000 0.497 97 V N 4.630 124.520 119.914 -0.040 0.000 3.113 97 V HA 0.680 4.799 4.120 -0.001 0.000 0.316 97 V C -2.725 173.359 176.094 -0.017 0.000 1.125 97 V CA -2.833 59.468 62.300 0.001 0.000 1.026 97 V CB 1.371 33.246 31.823 0.086 0.000 1.080 97 V HN 0.413 nan 8.190 nan 0.000 0.444 98 P HA 0.199 nan 4.420 nan 0.000 0.264 98 P C 0.381 177.657 177.300 -0.039 0.000 1.183 98 P CA 0.797 63.888 63.100 -0.015 0.000 0.763 98 P CB 0.141 31.834 31.700 -0.012 0.000 0.807 99 G N 2.756 111.537 108.800 -0.031 0.000 2.305 99 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.243 99 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.243 99 G C 1.040 175.827 174.900 -0.187 0.000 1.288 99 G CA -0.373 44.673 45.100 -0.089 0.000 0.901 99 G HN 0.524 nan 8.290 nan 0.000 0.516 100 L N 2.191 123.254 121.223 -0.267 0.000 2.141 100 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 100 L C 2.947 179.626 176.870 -0.319 0.000 1.094 100 L CA 1.412 56.070 54.840 -0.304 0.000 0.763 100 L CB -0.176 41.637 42.059 -0.411 0.000 0.908 100 L HN 0.648 nan 8.230 nan 0.000 0.437 101 A N -1.839 120.708 122.820 -0.455 0.000 2.178 101 A HA -0.014 4.305 4.320 -0.001 0.000 0.211 101 A C 0.294 177.568 177.584 -0.518 0.000 1.157 101 A CA 0.454 52.154 52.037 -0.561 0.000 0.780 101 A CB 0.095 18.523 19.000 -0.953 0.000 0.828 101 A HN 0.356 nan 8.150 nan 0.000 0.476 102 D N -1.702 118.458 120.400 -0.401 0.000 2.400 102 D HA 0.103 4.742 4.640 -0.001 0.000 0.197 102 D C -2.786 173.501 176.300 -0.021 0.000 1.295 102 D CA -0.747 53.147 54.000 -0.177 0.000 0.878 102 D CB 1.444 42.149 40.800 -0.159 0.000 1.659 102 D HN -0.084 nan 8.370 nan 0.000 0.546 103 P HA -0.072 nan 4.420 nan 0.000 0.234 103 P C 1.031 178.369 177.300 0.063 0.000 1.167 103 P CA 0.515 63.624 63.100 0.016 0.000 0.763 103 P CB 0.194 31.894 31.700 -0.001 0.000 0.835 104 S N -2.705 113.071 115.700 0.127 0.000 2.527 104 S HA -0.008 4.461 4.470 -0.001 0.000 0.222 104 S C 0.894 175.536 174.600 0.069 0.000 0.985 104 S CA -0.197 58.061 58.200 0.096 0.000 0.921 104 S CB -0.894 62.354 63.200 0.080 0.000 0.772 104 S HN 0.092 nan 8.310 nan 0.000 0.529 105 Y N 1.286 121.595 120.300 0.015 0.000 2.564 105 Y HA 0.684 5.233 4.550 -0.001 0.000 0.347 105 Y C 0.491 176.380 175.900 -0.019 0.000 1.284 105 Y CA -1.529 56.591 58.100 0.034 0.000 1.449 105 Y CB 0.638 39.127 38.460 0.049 0.000 1.606 105 Y HN 0.202 nan 8.280 nan 0.000 0.594 106 I N -2.306 118.361 120.570 0.162 0.000 3.042 106 I HA 0.788 4.957 4.170 -0.001 0.000 0.310 106 I C -1.071 175.000 176.117 -0.076 0.000 1.117 106 I CA -0.627 60.655 61.300 -0.029 0.000 1.003 106 I CB 2.503 40.410 38.000 -0.155 0.000 1.228 106 I HN 0.287 nan 8.210 nan 0.000 0.443 107 S N 1.480 117.083 115.700 -0.162 0.000 2.595 107 S HA 0.695 5.164 4.470 -0.001 0.000 0.281 107 S C -1.276 173.237 174.600 -0.145 0.000 1.117 107 S CA -0.415 57.755 58.200 -0.051 0.000 0.873 107 S CB 1.589 64.810 63.200 0.035 0.000 1.108 107 S HN 0.454 nan 8.310 nan 0.000 0.477 108 F N 1.934 122.029 119.950 0.242 0.000 2.347 108 F HA 0.434 4.961 4.527 -0.001 0.000 0.366 108 F C 0.442 176.382 175.800 0.232 0.000 1.107 108 F CA -0.501 57.584 58.000 0.141 0.000 1.058 108 F CB 1.256 40.149 39.000 -0.177 0.000 1.236 108 F HN 0.420 nan 8.300 nan 0.000 0.456 109 Q N 2.361 122.339 119.800 0.296 0.000 2.256 109 Q HA 0.290 4.630 4.340 -0.001 0.000 0.254 109 Q C 0.105 176.234 176.000 0.215 0.000 0.916 109 Q CA -0.432 55.308 55.803 -0.105 0.000 0.932 109 Q CB 1.440 30.078 28.738 -0.167 0.000 1.207 109 Q HN 0.661 nan 8.270 nan 0.000 0.426 110 S N 3.080 118.872 115.700 0.153 0.000 2.549 110 S HA -0.061 4.408 4.470 -0.001 0.000 0.283 110 S C 0.651 175.339 174.600 0.148 0.000 1.320 110 S CA -0.241 58.084 58.200 0.209 0.000 1.058 110 S CB 0.378 63.689 63.200 0.184 0.000 0.882 110 S HN 0.751 nan 8.310 nan 0.000 0.498 111 Y N 5.279 125.556 120.300 -0.040 0.000 2.181 111 Y HA -0.135 4.414 4.550 -0.001 0.000 0.288 111 Y C 1.961 177.788 175.900 -0.122 0.000 1.146 111 Y CA 2.513 60.550 58.100 -0.104 0.000 1.164 111 Y CB -0.279 37.954 38.460 -0.379 0.000 0.982 111 Y HN 0.878 nan 8.280 nan 0.000 0.515 112 N N -1.390 117.187 118.700 -0.206 0.000 2.299 112 N HA -0.010 4.730 4.740 -0.001 0.000 0.187 112 N C -0.806 174.389 175.510 -0.524 0.000 1.099 112 N CA 0.212 53.015 53.050 -0.412 0.000 0.867 112 N CB -0.538 37.802 38.487 -0.245 0.000 0.974 112 N HN 0.267 nan 8.380 nan 0.000 0.477 113 F N 0.526 120.423 119.950 -0.088 0.000 2.564 113 F HA 0.451 4.977 4.527 -0.001 0.000 0.361 113 F C -1.884 173.852 175.800 -0.107 0.000 1.161 113 F CA -2.030 55.926 58.000 -0.072 0.000 1.198 113 F CB 2.408 41.380 39.000 -0.045 0.000 1.424 113 F HN -0.154 nan 8.300 nan 0.000 0.517 114 P HA -0.038 nan 4.420 nan 0.000 0.245 114 P C 1.409 178.671 177.300 -0.062 0.000 1.212 114 P CA 0.856 63.925 63.100 -0.052 0.000 0.774 114 P CB 0.067 31.738 31.700 -0.047 0.000 0.999 115 T N -4.361 110.196 114.554 0.006 0.000 3.107 115 T HA 0.220 4.569 4.350 -0.001 0.000 0.249 115 T C 0.765 175.505 174.700 0.066 0.000 1.096 115 T CA -0.129 62.010 62.100 0.066 0.000 1.012 115 T CB -0.059 68.863 68.868 0.091 0.000 0.977 115 T HN -0.027 nan 8.240 nan 0.000 0.527 116 R N -0.157 120.296 120.500 -0.078 0.000 2.778 116 R HA 0.674 5.013 4.340 -0.001 0.000 0.277 116 R C -1.595 174.567 176.300 -0.230 0.000 0.977 116 R CA -0.788 55.299 56.100 -0.022 0.000 0.950 116 R CB 1.572 31.862 30.300 -0.017 0.000 1.165 116 R HN 0.272 nan 8.270 nan 0.000 0.474 117 Y N 0.369 120.728 120.300 0.099 0.000 2.553 117 Y HA 0.400 4.949 4.550 -0.001 0.000 0.347 117 Y C 0.251 176.230 175.900 0.133 0.000 1.019 117 Y CA -0.982 57.209 58.100 0.151 0.000 1.032 117 Y CB 1.626 40.158 38.460 0.120 0.000 1.284 117 Y HN 0.312 nan 8.280 nan 0.000 0.466 118 I N 3.886 124.628 120.570 0.288 0.000 2.598 118 I HA 0.144 4.314 4.170 -0.001 0.000 0.284 118 I C -0.388 175.932 176.117 0.337 0.000 1.140 118 I CA 0.308 61.699 61.300 0.151 0.000 1.420 118 I CB 0.209 38.133 38.000 -0.127 0.000 1.387 118 I HN 0.594 nan 8.210 nan 0.000 0.553 119 R N 4.024 124.685 120.500 0.268 0.000 2.698 119 R HA 0.463 4.802 4.340 -0.001 0.000 0.275 119 R C -0.986 175.485 176.300 0.285 0.000 1.001 119 R CA -1.049 55.224 56.100 0.288 0.000 0.896 119 R CB 0.667 31.047 30.300 0.133 0.000 1.218 119 R HN 0.617 nan 8.270 nan 0.000 0.462 120 H N -0.173 119.057 119.070 0.267 0.000 2.580 120 H HA 0.344 4.900 4.556 -0.001 0.000 0.322 120 H C -1.375 174.040 175.328 0.145 0.000 1.082 120 H CA -0.706 55.460 56.048 0.198 0.000 1.383 120 H CB 0.920 30.780 29.762 0.165 0.000 1.450 120 H HN 0.694 nan 8.280 nan 0.000 0.505 121 Y N 5.431 125.754 120.300 0.038 0.000 2.593 121 Y HA 0.102 4.652 4.550 -0.001 0.000 0.331 121 Y C 0.456 176.364 175.900 0.014 0.000 0.986 121 Y CA -0.123 57.960 58.100 -0.029 0.000 1.262 121 Y CB -0.205 38.257 38.460 0.004 0.000 1.098 121 Y HN 1.219 nan 8.280 nan 0.000 0.506 122 N N 1.463 120.086 118.700 -0.129 0.000 1.211 122 N HA -0.473 4.266 4.740 -0.001 0.000 0.135 122 N C 0.196 175.624 175.510 -0.136 0.000 0.603 122 N CA 2.403 55.338 53.050 -0.192 0.000 0.964 122 N CB -1.064 37.290 38.487 -0.222 0.000 1.307 122 N HN 0.525 nan 8.380 nan 0.000 0.501 123 Y N 0.145 120.493 120.300 0.080 0.000 2.519 123 Y HA 0.425 4.974 4.550 -0.001 0.000 0.287 123 Y C 0.757 176.737 175.900 0.133 0.000 1.128 123 Y CA -0.038 58.103 58.100 0.068 0.000 1.282 123 Y CB 0.113 38.591 38.460 0.030 0.000 1.027 123 Y HN 0.220 nan 8.280 nan 0.000 0.551 124 L N 0.753 122.153 121.223 0.294 0.000 2.418 124 L HA 0.212 4.551 4.340 -0.001 0.000 0.265 124 L C -0.582 176.429 176.870 0.236 0.000 1.143 124 L CA -0.682 54.302 54.840 0.240 0.000 0.809 124 L CB 0.631 42.816 42.059 0.210 0.000 1.124 124 L HN -0.014 nan 8.230 nan 0.000 0.456 125 L N 3.063 124.392 121.223 0.177 0.000 2.296 125 L HA 0.508 4.847 4.340 -0.001 0.000 0.286 125 L C -0.267 176.667 176.870 0.107 0.000 1.023 125 L CA 0.188 55.120 54.840 0.153 0.000 0.812 125 L CB 1.035 43.147 42.059 0.088 0.000 1.223 125 L HN 0.527 nan 8.230 nan 0.000 0.421 126 R N 3.341 123.906 120.500 0.108 0.000 2.867 126 R HA 0.641 4.980 4.340 -0.001 0.000 0.268 126 R C -1.685 174.658 176.300 0.072 0.000 1.014 126 R CA -1.161 54.981 56.100 0.070 0.000 0.946 126 R CB 2.084 32.405 30.300 0.035 0.000 1.208 126 R HN 0.451 nan 8.270 nan 0.000 0.477 127 L N 1.858 123.112 121.223 0.052 0.000 2.324 127 L HA 0.411 4.750 4.340 -0.001 0.000 0.274 127 L C -1.463 175.385 176.870 -0.037 0.000 1.012 127 L CA -0.087 54.767 54.840 0.023 0.000 0.859 127 L CB 0.920 42.933 42.059 -0.076 0.000 1.224 127 L HN 0.461 nan 8.230 nan 0.000 0.429 128 D N 2.989 123.394 120.400 0.009 0.000 2.419 128 D HA 0.348 4.988 4.640 -0.001 0.000 0.234 128 D C -0.537 175.780 176.300 0.029 0.000 1.014 128 D CA -0.478 53.496 54.000 -0.044 0.000 0.919 128 D CB 1.719 42.523 40.800 0.007 0.000 1.366 128 D HN 0.461 nan 8.370 nan 0.000 0.490 129 E N 0.371 120.556 120.200 -0.026 0.000 2.390 129 E HA 0.242 4.591 4.350 -0.001 0.000 0.261 129 E C -0.219 176.410 176.600 0.050 0.000 1.076 129 E CA -0.257 56.171 56.400 0.048 0.000 0.905 129 E CB 1.104 30.803 29.700 -0.003 0.000 0.984 129 E HN 0.217 nan 8.360 nan 0.000 0.427 130 I N 3.024 123.629 120.570 0.058 0.000 2.410 130 I HA 0.091 4.260 4.170 -0.001 0.000 0.286 130 I C 0.596 176.686 176.117 -0.045 0.000 1.009 130 I CA -0.192 61.095 61.300 -0.022 0.000 1.111 130 I CB 1.275 39.200 38.000 -0.124 0.000 1.262 130 I HN 0.379 nan 8.210 nan 0.000 0.443 131 V N 4.074 123.960 119.914 -0.047 0.000 2.948 131 V HA 0.055 4.175 4.120 -0.001 0.000 0.234 131 V C 1.120 177.179 176.094 -0.058 0.000 1.205 131 V CA 0.945 63.219 62.300 -0.043 0.000 1.234 131 V CB 0.745 32.551 31.823 -0.029 0.000 1.020 131 V HN 0.815 nan 8.190 nan 0.000 0.491 132 T N -2.214 112.302 114.554 -0.064 0.000 2.923 132 T HA 0.366 4.715 4.350 -0.001 0.000 0.281 132 T C 0.825 175.470 174.700 -0.091 0.000 0.995 132 T CA 0.196 62.255 62.100 -0.068 0.000 0.985 132 T CB 2.132 70.963 68.868 -0.060 0.000 1.114 132 T HN 0.145 nan 8.240 nan 0.000 0.548 133 E N 0.111 120.259 120.200 -0.086 0.000 2.077 133 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 133 E C 1.889 178.422 176.600 -0.112 0.000 0.989 133 E CA 1.342 57.681 56.400 -0.102 0.000 0.800 133 E CB -0.829 28.822 29.700 -0.081 0.000 0.746 133 E HN 0.679 nan 8.360 nan 0.000 0.452 134 L N 0.640 121.807 121.223 -0.095 0.000 2.083 134 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 134 L C 1.969 178.759 176.870 -0.135 0.000 1.083 134 L CA 1.337 56.116 54.840 -0.101 0.000 0.752 134 L CB -0.499 41.507 42.059 -0.088 0.000 0.899 134 L HN 0.171 nan 8.230 nan 0.000 0.433 135 D N 0.061 120.385 120.400 -0.126 0.000 2.097 135 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 135 D C 2.338 178.536 176.300 -0.170 0.000 0.989 135 D CA 1.122 55.045 54.000 -0.129 0.000 0.827 135 D CB -0.124 40.622 40.800 -0.090 0.000 0.966 135 D HN 0.234 nan 8.370 nan 0.000 0.456 136 R N 0.374 120.759 120.500 -0.192 0.000 2.083 136 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 136 R C 2.417 178.530 176.300 -0.311 0.000 1.137 136 R CA 1.164 57.107 56.100 -0.261 0.000 0.951 136 R CB -0.198 29.947 30.300 -0.257 0.000 0.851 136 R HN 0.373 nan 8.270 nan 0.000 0.434 137 Q N 0.223 119.863 119.800 -0.267 0.000 2.119 137 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 137 Q C 1.427 177.308 176.000 -0.199 0.000 0.972 137 Q CA 1.141 56.796 55.803 -0.245 0.000 0.847 137 Q CB -0.030 28.684 28.738 -0.041 0.000 0.903 137 Q HN 0.304 nan 8.270 nan 0.000 0.433 138 D N 0.354 120.618 120.400 -0.228 0.000 2.309 138 D HA -0.095 4.545 4.640 -0.001 0.000 0.212 138 D C 0.896 177.049 176.300 -0.245 0.000 0.968 138 D CA 1.007 54.777 54.000 -0.383 0.000 0.882 138 D CB 0.085 40.584 40.800 -0.503 0.000 0.918 138 D HN 0.249 nan 8.370 nan 0.000 0.503 139 A N -0.352 122.335 122.820 -0.221 0.000 2.465 139 A HA 0.241 4.561 4.320 -0.001 0.000 0.255 139 A C 0.523 177.992 177.584 -0.191 0.000 1.274 139 A CA -0.160 51.840 52.037 -0.062 0.000 0.920 139 A CB 0.368 19.335 19.000 -0.056 0.000 1.033 139 A HN -0.031 nan 8.150 nan 0.000 0.516 140 T N 0.263 114.514 114.554 -0.505 0.000 2.823 140 T HA 0.687 5.036 4.350 -0.001 0.000 0.279 140 T C -1.050 173.278 174.700 -0.620 0.000 0.998 140 T CA 0.058 61.901 62.100 -0.430 0.000 0.994 140 T CB 0.745 69.274 68.868 -0.565 0.000 0.960 140 T HN 0.163 nan 8.240 nan 0.000 0.448 141 F N 1.043 121.106 119.950 0.189 0.000 2.613 141 F HA 0.571 5.098 4.527 -0.001 0.000 0.314 141 F C 0.111 176.162 175.800 0.418 0.000 1.075 141 F CA -1.249 56.945 58.000 0.324 0.000 0.945 141 F CB 2.053 41.249 39.000 0.328 0.000 1.310 141 F HN 0.264 nan 8.300 nan 0.000 0.467 142 K N 2.270 123.046 120.400 0.626 0.000 2.206 142 K HA 0.610 4.930 4.320 -0.001 0.000 0.264 142 K C -1.002 175.836 176.600 0.396 0.000 0.967 142 K CA -0.440 56.066 56.287 0.364 0.000 0.844 142 K CB 0.971 33.612 32.500 0.236 0.000 1.099 142 K HN 0.634 nan 8.250 nan 0.000 0.441 143 I N 5.663 126.419 120.570 0.310 0.000 2.452 143 I HA 0.109 4.278 4.170 -0.001 0.000 0.287 143 I C -0.068 176.158 176.117 0.183 0.000 1.079 143 I CA -0.364 61.135 61.300 0.331 0.000 1.387 143 I CB 0.611 38.788 38.000 0.294 0.000 1.404 143 I HN 0.418 nan 8.210 nan 0.000 0.522 144 I N 5.986 126.642 120.570 0.144 0.000 2.355 144 I HA 0.305 4.474 4.170 -0.001 0.000 0.288 144 I C 0.274 176.414 176.117 0.038 0.000 0.999 144 I CA -0.010 61.352 61.300 0.103 0.000 1.163 144 I CB 1.171 39.267 38.000 0.160 0.000 1.316 144 I HN 0.498 nan 8.210 nan 0.000 0.454 145 S N 0.000 115.722 115.700 0.037 0.000 2.498 145 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 145 S CA 0.000 58.213 58.200 0.021 0.000 1.107 145 S CB 0.000 63.223 63.200 0.039 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517