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 1lya_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPIPEVLKNY MDAQYYGEIG IGTPPQcFTV VFDTGSSNLW VPSIHcKLLD DATA SEQUENCE IAcWIHHKYN SDKSSTYVKN GTSFDIHYGS GSLSGYLSQD TVSVPcQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 P HA 0.146 nan 4.420 nan 0.000 0.268 2 P C -1.277 176.007 177.300 -0.026 0.000 1.205 2 P CA -0.329 62.757 63.100 -0.025 0.000 0.771 2 P CB 0.681 32.364 31.700 -0.028 0.000 0.858 3 I N 2.718 123.269 120.570 -0.033 0.000 2.307 3 I HA 0.214 nan 4.170 nan 0.000 0.289 3 I C -1.588 174.497 176.117 -0.053 0.000 1.021 3 I CA -3.717 57.562 61.300 -0.034 0.000 1.224 3 I CB -0.096 37.886 38.000 -0.029 0.000 1.376 3 I HN -0.035 8.154 8.210 -0.036 0.000 0.470 4 P HA 0.202 nan 4.420 nan 0.000 0.286 4 P C -1.358 175.898 177.300 -0.073 0.000 1.269 4 P CA -0.687 62.375 63.100 -0.063 0.000 0.787 4 P CB 0.631 32.304 31.700 -0.044 0.000 0.920 5 E N 1.815 121.945 120.200 -0.116 0.000 2.165 5 E HA 0.144 nan 4.350 nan 0.000 0.266 5 E C -1.094 175.446 176.600 -0.099 0.000 0.889 5 E CA -0.718 55.607 56.400 -0.125 0.000 0.756 5 E CB 1.531 31.063 29.700 -0.279 0.000 1.131 5 E HN 0.196 8.474 8.360 -0.136 0.000 0.411 6 V N 4.451 124.339 119.914 -0.045 0.000 2.498 6 V HA 0.129 nan 4.120 nan 0.000 0.279 6 V C -0.886 175.198 176.094 -0.017 0.000 1.048 6 V CA -0.216 62.067 62.300 -0.030 0.000 0.967 6 V CB 0.778 32.594 31.823 -0.012 0.000 0.988 6 V HN 0.314 8.491 8.190 -0.022 0.000 0.473 7 L N 4.167 125.379 121.223 -0.019 0.000 2.331 7 L HA 0.463 nan 4.340 nan 0.000 0.275 7 L C -0.313 176.513 176.870 -0.075 0.000 1.022 7 L CA -0.960 53.874 54.840 -0.010 0.000 0.812 7 L CB 1.786 43.873 42.059 0.047 0.000 1.257 7 L HN 0.021 8.240 8.230 -0.020 0.000 0.435 8 K N 1.579 121.826 120.400 -0.256 0.000 2.087 8 K HA 0.247 nan 4.320 nan 0.000 0.255 8 K C -1.694 174.629 176.600 -0.461 0.000 0.988 8 K CA -1.223 54.837 56.287 -0.378 0.000 0.915 8 K CB 1.383 33.532 32.500 -0.584 0.000 1.043 8 K HN 0.516 8.566 8.250 -0.334 0.000 0.457 9 N N 0.663 119.161 118.700 -0.337 0.000 2.483 9 N HA 0.157 nan 4.740 nan 0.000 0.267 9 N C -1.400 173.973 175.510 -0.229 0.000 0.998 9 N CA -0.400 52.385 53.050 -0.441 0.000 0.918 9 N CB 1.192 39.496 38.487 -0.304 0.000 1.215 9 N HN 0.027 8.268 8.380 -0.231 0.000 0.500 10 Y N 9.051 129.174 120.300 -0.294 0.000 2.385 10 Y HA 0.114 nan 4.550 nan 0.000 0.341 10 Y C -0.772 175.041 175.900 -0.145 0.000 0.965 10 Y CA -0.847 57.200 58.100 -0.088 0.000 1.180 10 Y CB 1.361 39.895 38.460 0.123 0.000 1.139 10 Y HN 0.800 8.986 8.280 -0.157 0.000 0.502 11 M N 7.682 126.991 119.600 -0.485 0.000 2.612 11 M HA -0.499 nan 4.480 nan 0.000 0.194 11 M C -0.887 175.247 176.300 -0.278 0.000 0.530 11 M CA 0.546 55.574 55.300 -0.453 0.000 0.548 11 M CB -1.377 30.802 32.600 -0.703 0.000 2.013 11 M HN 0.920 9.021 8.290 -0.314 0.000 0.711 12 D N -6.472 113.764 120.400 -0.273 0.000 3.039 12 D HA -0.424 nan 4.640 nan 0.000 0.222 12 D C -0.314 175.960 176.300 -0.044 0.000 1.179 12 D CA 1.979 55.889 54.000 -0.150 0.000 0.880 12 D CB -1.727 39.065 40.800 -0.014 0.000 1.115 12 D HN 0.315 8.783 8.370 -0.347 -0.305 0.416 13 A N -3.275 119.468 122.820 -0.128 0.000 2.074 13 A HA 0.164 nan 4.320 nan 0.000 0.200 13 A C -0.477 177.156 177.584 0.082 0.000 1.335 13 A CA 0.633 52.674 52.037 0.006 0.000 0.922 13 A CB 1.883 20.867 19.000 -0.026 0.000 0.972 13 A HN -0.025 7.921 8.150 -0.245 0.057 0.475 14 Q N -1.088 118.736 119.800 0.040 0.000 2.309 14 Q HA 0.328 nan 4.340 nan 0.000 0.270 14 Q C -1.952 174.113 176.000 0.108 0.000 1.023 14 Q CA -1.046 54.880 55.803 0.205 0.000 0.758 14 Q CB 2.800 31.756 28.738 0.365 0.000 1.247 14 Q HN -0.269 7.948 8.270 -0.088 0.000 0.455 15 Y N 3.352 123.754 120.300 0.170 0.000 2.341 15 Y HA 0.513 nan 4.550 nan 0.000 0.338 15 Y C -1.049 174.924 175.900 0.121 0.000 0.965 15 Y CA -1.430 56.688 58.100 0.030 0.000 1.108 15 Y CB 1.895 40.363 38.460 0.014 0.000 1.180 15 Y HN 0.308 8.866 8.280 0.464 0.000 0.458 16 Y N -1.517 118.901 120.300 0.197 0.000 2.609 16 Y HA 0.720 nan 4.550 nan 0.000 0.342 16 Y C -2.101 173.917 175.900 0.197 0.000 1.058 16 Y CA -2.802 55.386 58.100 0.147 0.000 1.055 16 Y CB 2.383 40.861 38.460 0.030 0.000 1.292 16 Y HN 0.052 8.003 8.280 -0.547 0.000 0.476 17 G N -3.162 105.878 108.800 0.401 0.000 2.708 17 G HA2 0.435 nan 3.960 nan 0.000 0.289 17 G HA3 0.435 nan 3.960 nan 0.000 0.289 17 G C -3.120 171.972 174.900 0.321 0.000 1.416 17 G CA -1.400 43.916 45.100 0.362 0.000 0.829 17 G HN 0.489 8.997 8.290 0.364 0.000 0.480 18 E N -0.453 119.895 120.200 0.247 0.000 2.179 18 E HA 0.831 nan 4.350 nan 0.000 0.275 18 E C -0.600 176.119 176.600 0.199 0.000 0.945 18 E CA -1.351 55.165 56.400 0.193 0.000 0.792 18 E CB 2.622 32.409 29.700 0.146 0.000 1.125 18 E HN 0.269 8.783 8.360 0.210 -0.028 0.397 19 I N -1.586 119.092 120.570 0.180 0.000 3.174 19 I HA 0.733 nan 4.170 nan 0.000 0.313 19 I C -2.007 174.220 176.117 0.185 0.000 1.155 19 I CA -2.157 59.244 61.300 0.170 0.000 0.977 19 I CB 4.173 42.248 38.000 0.126 0.000 1.248 19 I HN 0.418 8.736 8.210 0.181 0.000 0.453 20 G N -1.298 107.601 108.800 0.165 0.000 2.482 20 G HA2 0.780 nan 3.960 nan 0.000 0.317 20 G HA3 0.780 nan 3.960 nan 0.000 0.317 20 G C -1.876 173.142 174.900 0.197 0.000 1.241 20 G CA -1.664 43.555 45.100 0.198 0.000 0.967 20 G HN 0.059 8.428 8.290 0.132 0.000 0.482 21 I N 1.514 122.255 120.570 0.285 0.000 2.436 21 I HA 0.664 nan 4.170 nan 0.000 0.289 21 I C -0.439 175.853 176.117 0.292 0.000 1.010 21 I CA -2.527 58.875 61.300 0.171 0.000 1.098 21 I CB 1.006 38.976 38.000 -0.051 0.000 1.266 21 I HN 0.440 8.903 8.210 0.422 0.000 0.434 22 G N 8.086 117.023 108.800 0.229 0.000 2.612 22 G HA2 -0.249 nan 3.960 nan 0.000 0.686 22 G HA3 -0.249 nan 3.960 nan 0.000 0.686 22 G C -1.810 173.191 174.900 0.167 0.000 1.274 22 G CA -0.395 44.860 45.100 0.259 0.000 0.849 22 G HN 0.150 8.534 8.290 0.156 0.000 0.595 23 T N 2.032 116.673 114.554 0.146 0.000 2.840 23 T HA 0.370 nan 4.350 nan 0.000 0.287 23 T C -2.464 172.287 174.700 0.086 0.000 0.991 23 T CA -2.026 60.134 62.100 0.099 0.000 0.964 23 T CB 1.644 70.562 68.868 0.085 0.000 0.954 23 T HN -0.109 8.231 8.240 0.168 0.000 0.438 24 P HA 0.369 nan 4.420 nan 0.000 0.272 24 P C -2.572 174.773 177.300 0.075 0.000 1.230 24 P CA -2.405 60.730 63.100 0.057 0.000 0.788 24 P CB -0.958 30.762 31.700 0.034 0.000 0.949 25 P HA -0.035 nan 4.420 nan 0.000 0.263 25 P C -1.774 175.572 177.300 0.075 0.000 1.195 25 P CA 0.248 63.405 63.100 0.095 0.000 0.762 25 P CB 0.362 32.108 31.700 0.077 0.000 0.799 26 Q N 5.241 125.120 119.800 0.133 0.000 2.278 26 Q HA 0.228 nan 4.340 nan 0.000 0.257 26 Q C -0.672 175.270 176.000 -0.096 0.000 0.928 26 Q CA -1.111 54.697 55.803 0.009 0.000 0.932 26 Q CB 1.973 30.802 28.738 0.151 0.000 1.221 26 Q HN 0.323 8.622 8.270 0.236 0.113 0.434 27 c N 3.251 121.702 118.600 -0.249 0.000 2.435 27 c HA 0.670 nan 4.570 nan 0.000 0.375 27 c C -0.753 173.116 174.090 -0.369 0.000 1.281 27 c CA -0.073 56.158 56.329 -0.164 0.000 1.963 27 c CB -0.589 41.889 42.510 -0.054 0.000 2.490 27 c HN 0.849 8.925 8.230 -0.256 0.000 0.557 28 F N 3.482 123.512 119.950 0.133 0.000 2.611 28 F HA 0.292 nan 4.527 nan 0.000 0.324 28 F C -1.656 174.147 175.800 0.005 0.000 1.061 28 F CA -1.073 56.979 58.000 0.086 0.000 0.954 28 F CB 4.406 43.408 39.000 0.004 0.000 1.301 28 F HN 0.797 9.258 8.300 0.268 0.000 0.482 29 T N -1.157 113.466 114.554 0.116 0.000 2.823 29 T HA 0.729 nan 4.350 nan 0.000 0.279 29 T C -0.302 174.349 174.700 -0.081 0.000 0.998 29 T CA -1.700 60.435 62.100 0.058 0.000 0.994 29 T CB 1.180 70.074 68.868 0.043 0.000 0.960 29 T HN 0.053 8.337 8.240 0.073 0.000 0.448 30 V N -3.608 116.228 119.914 -0.130 0.000 3.078 30 V HA 0.597 nan 4.120 nan 0.000 0.311 30 V C -2.141 173.773 176.094 -0.299 0.000 1.138 30 V CA -2.384 59.700 62.300 -0.360 0.000 1.007 30 V CB 3.280 34.743 31.823 -0.598 0.000 1.045 30 V HN 0.519 8.693 8.190 -0.026 0.000 0.432 31 V N -0.659 119.079 119.914 -0.294 0.000 2.481 31 V HA 0.552 nan 4.120 nan 0.000 0.286 31 V C -0.729 175.209 176.094 -0.260 0.000 1.042 31 V CA -1.586 60.652 62.300 -0.103 0.000 0.928 31 V CB 1.503 33.320 31.823 -0.010 0.000 0.986 31 V HN 0.162 8.122 8.190 -0.382 0.000 0.462 32 F N 7.392 127.331 119.950 -0.020 0.000 2.423 32 F HA 0.071 nan 4.527 nan 0.000 0.356 32 F C -0.735 175.046 175.800 -0.031 0.000 1.170 32 F CA -0.644 57.335 58.000 -0.034 0.000 1.163 32 F CB 0.056 39.042 39.000 -0.023 0.000 1.318 32 F HN 0.316 8.830 8.300 0.355 0.000 0.569 33 D N 5.229 125.654 120.400 0.043 0.000 2.396 33 D HA 0.107 nan 4.640 nan 0.000 0.225 33 D C 0.958 177.285 176.300 0.045 0.000 1.121 33 D CA -1.085 52.929 54.000 0.024 0.000 0.853 33 D CB 1.306 42.082 40.800 -0.040 0.000 1.043 33 D HN -0.188 8.161 8.370 -0.035 0.000 0.500 34 T N 1.523 116.105 114.554 0.047 0.000 3.252 34 T HA 0.207 nan 4.350 nan 0.000 0.250 34 T C 0.813 175.539 174.700 0.043 0.000 1.123 34 T CA 0.059 62.184 62.100 0.042 0.000 1.006 34 T CB -0.952 67.933 68.868 0.029 0.000 0.992 34 T HN 0.444 8.710 8.240 0.044 0.000 0.547 35 G N 1.412 110.243 108.800 0.051 0.000 3.159 35 G HA2 0.162 nan 3.960 nan 0.000 0.232 35 G HA3 0.162 nan 3.960 nan 0.000 0.232 35 G C -1.249 173.712 174.900 0.101 0.000 1.116 35 G CA -0.234 44.907 45.100 0.068 0.000 0.767 35 G HN -0.043 8.429 8.290 0.047 -0.154 0.547 36 S N -0.674 115.090 115.700 0.106 0.000 2.705 36 S HA 0.330 nan 4.470 nan 0.000 0.280 36 S C -1.008 173.650 174.600 0.096 0.000 1.174 36 S CA -0.562 57.727 58.200 0.147 0.000 0.823 36 S CB 2.211 65.580 63.200 0.282 0.000 1.162 36 S HN -0.536 7.822 8.310 0.080 0.000 0.487 37 S N -0.940 114.814 115.700 0.091 0.000 2.847 37 S HA 0.077 nan 4.470 nan 0.000 0.254 37 S C -0.942 173.678 174.600 0.033 0.000 1.039 37 S CA 0.442 58.671 58.200 0.050 0.000 1.113 37 S CB 0.511 63.733 63.200 0.037 0.000 1.092 37 S HN 0.157 8.532 8.310 0.108 0.000 0.620 38 N N 1.239 119.978 118.700 0.065 0.000 2.466 38 N HA 0.185 nan 4.740 nan 0.000 0.294 38 N C -1.645 173.871 175.510 0.011 0.000 1.129 38 N CA -0.003 53.065 53.050 0.031 0.000 0.931 38 N CB 1.204 39.724 38.487 0.055 0.000 1.193 38 N HN -0.442 8.014 8.380 0.126 0.000 0.500 39 L N 1.946 123.125 121.223 -0.073 0.000 2.329 39 L HA 0.412 nan 4.340 nan 0.000 0.279 39 L C -1.283 175.513 176.870 -0.124 0.000 1.014 39 L CA -0.361 54.379 54.840 -0.167 0.000 0.814 39 L CB 2.026 43.971 42.059 -0.191 0.000 1.257 39 L HN 0.029 8.198 8.230 -0.101 0.000 0.424 40 W N 1.672 122.824 121.300 -0.246 0.000 3.363 40 W HA 0.367 nan 4.660 nan 0.000 0.306 40 W C -2.521 173.838 176.519 -0.267 0.000 1.253 40 W CA -1.246 55.943 57.345 -0.260 0.000 1.195 40 W CB 0.889 30.264 29.460 -0.143 0.000 1.366 40 W HN -0.390 7.464 8.180 -0.544 0.000 0.551 41 V N -4.058 115.881 119.914 0.041 0.000 3.130 41 V HA 0.381 nan 4.120 nan 0.000 0.310 41 V C -2.920 173.264 176.094 0.150 0.000 1.158 41 V CA -3.388 58.823 62.300 -0.147 0.000 1.029 41 V CB 0.817 32.145 31.823 -0.824 0.000 1.057 41 V HN 0.143 8.388 8.190 0.093 0.000 0.436 42 P HA 0.239 nan 4.420 nan 0.000 0.271 42 P C -1.062 176.340 177.300 0.170 0.000 1.216 42 P CA -0.149 63.072 63.100 0.201 0.000 0.776 42 P CB 1.010 32.850 31.700 0.233 0.000 0.881 43 S N 0.427 116.208 115.700 0.135 0.000 2.586 43 S HA 0.348 nan 4.470 nan 0.000 0.274 43 S C 1.637 176.295 174.600 0.096 0.000 1.281 43 S CA -1.714 56.565 58.200 0.132 0.000 1.035 43 S CB 1.167 64.434 63.200 0.111 0.000 0.962 43 S HN 0.058 8.436 8.310 0.114 0.000 0.512 44 I N 0.716 121.266 120.570 -0.033 0.000 2.916 44 I HA -0.163 nan 4.170 nan 0.000 0.267 44 I C 0.353 176.372 176.117 -0.163 0.000 1.263 44 I CA 1.588 62.813 61.300 -0.125 0.000 1.471 44 I CB 0.124 37.961 38.000 -0.273 0.000 1.089 44 I HN 0.668 8.844 8.210 -0.057 0.000 0.468 45 H N 0.562 119.717 119.070 0.142 0.000 2.605 45 H HA 0.125 nan 4.556 nan 0.000 0.308 45 H C -0.319 175.101 175.328 0.152 0.000 1.080 45 H CA -1.153 54.983 56.048 0.148 0.000 1.119 45 H CB -0.810 29.074 29.762 0.203 0.000 1.479 45 H HN -0.310 7.898 8.280 -0.007 0.069 0.537 46 c N -3.239 115.475 118.600 0.189 0.000 2.657 46 c HA 0.110 nan 4.570 nan 0.000 0.404 46 c C -0.169 174.020 174.090 0.165 0.000 1.291 46 c CA -1.846 54.580 56.329 0.162 0.000 2.218 46 c CB 1.493 44.088 42.510 0.141 0.000 2.687 46 c HN -0.067 8.179 8.230 0.149 0.074 0.634 47 K N 2.417 122.897 120.400 0.133 0.000 2.180 47 K HA -0.027 nan 4.320 nan 0.000 0.251 47 K C 1.242 177.954 176.600 0.188 0.000 1.014 47 K CA -0.231 56.135 56.287 0.132 0.000 0.913 47 K CB 0.563 33.115 32.500 0.086 0.000 1.008 47 K HN 0.189 8.500 8.250 0.100 0.000 0.490 48 L N 2.157 123.496 121.223 0.194 0.000 2.042 48 L HA -0.299 nan 4.340 nan 0.000 0.210 48 L C 1.684 178.767 176.870 0.355 0.000 1.076 48 L CA 3.044 58.065 54.840 0.302 0.000 0.749 48 L CB -0.301 41.871 42.059 0.189 0.000 0.893 48 L HN 0.411 8.727 8.230 0.143 0.000 0.432 49 L N -3.730 117.600 121.223 0.180 0.000 2.263 49 L HA -0.250 nan 4.340 nan 0.000 0.216 49 L C 0.945 177.815 176.870 -0.000 0.000 1.111 49 L CA 0.934 55.829 54.840 0.091 0.000 0.773 49 L CB -1.599 40.484 42.059 0.041 0.000 0.906 49 L HN -0.370 7.944 8.230 0.140 0.000 0.439 50 D N -0.609 119.799 120.400 0.013 0.000 2.494 50 D HA 0.080 nan 4.640 nan 0.000 0.217 50 D C 1.102 177.184 176.300 -0.364 0.000 1.153 50 D CA -1.040 52.898 54.000 -0.104 0.000 0.954 50 D CB -0.852 39.937 40.800 -0.018 0.000 1.034 50 D HN -0.400 7.856 8.370 0.125 0.189 0.518 51 I N 4.674 124.862 120.570 -0.637 0.000 2.226 51 I HA -0.530 nan 4.170 nan 0.000 0.245 51 I C 1.260 176.883 176.117 -0.823 0.000 1.100 51 I CA 3.202 63.687 61.300 -1.358 0.000 1.374 51 I CB -0.199 37.227 38.000 -0.958 0.000 1.057 51 I HN -0.132 7.785 8.210 -0.420 0.041 0.413 52 A N -0.180 122.430 122.820 -0.350 0.000 1.948 52 A HA -0.320 nan 4.320 nan 0.000 0.220 52 A C 1.871 179.518 177.584 0.106 0.000 1.177 52 A CA 2.874 54.874 52.037 -0.061 0.000 0.636 52 A CB -1.464 17.523 19.000 -0.021 0.000 0.815 52 A HN 0.265 8.226 8.150 -0.316 0.000 0.449 53 c N -2.239 116.377 118.600 0.027 0.000 2.432 53 c HA -0.089 nan 4.570 nan 0.000 0.280 53 c C 2.161 176.431 174.090 0.301 0.000 1.353 53 c CA 2.494 58.932 56.329 0.183 0.000 1.766 53 c CB -1.834 40.778 42.510 0.170 0.000 1.924 53 c HN -0.419 7.767 8.230 -0.104 -0.019 0.509 54 W N -0.312 121.042 121.300 0.089 0.000 2.402 54 W HA -0.170 nan 4.660 nan 0.000 0.286 54 W C 1.354 177.891 176.519 0.030 0.000 1.221 54 W CA 0.810 58.186 57.345 0.052 0.000 1.257 54 W CB -1.049 28.429 29.460 0.029 0.000 1.120 54 W HN -0.200 7.811 8.180 -0.048 0.140 0.551 55 I N -8.335 112.351 120.570 0.192 0.000 3.884 55 I HA 0.090 nan 4.170 nan 0.000 0.330 55 I C -0.482 175.499 176.117 -0.227 0.000 1.451 55 I CA -0.455 60.832 61.300 -0.022 0.000 1.165 55 I CB -1.215 36.711 38.000 -0.123 0.000 1.097 55 I HN -0.815 7.470 8.210 0.158 0.020 0.404 56 H N -0.871 118.261 119.070 0.103 0.000 2.949 56 H HA 0.314 nan 4.556 nan 0.000 0.310 56 H C -1.417 174.026 175.328 0.193 0.000 1.405 56 H CA -1.444 54.644 56.048 0.067 0.000 1.253 56 H CB 3.698 33.486 29.762 0.045 0.000 1.932 56 H HN -0.798 7.555 8.280 0.227 0.063 0.602 57 H N 0.044 119.270 119.070 0.260 0.000 2.525 57 H HA 0.145 nan 4.556 nan 0.000 0.339 57 H C -1.033 174.520 175.328 0.375 0.000 1.109 57 H CA -0.008 56.154 56.048 0.189 0.000 1.352 57 H CB 0.772 30.536 29.762 0.005 0.000 1.461 57 H HN 0.368 8.805 8.280 0.261 0.000 0.533 58 K N 2.030 122.690 120.400 0.435 0.000 2.259 58 K HA 0.330 nan 4.320 nan 0.000 0.249 58 K C -1.645 175.236 176.600 0.468 0.000 0.942 58 K CA -1.603 54.922 56.287 0.396 0.000 0.816 58 K CB 2.571 35.196 32.500 0.209 0.000 1.155 58 K HN 0.150 8.573 8.250 0.290 0.000 0.428 59 Y N 4.062 124.556 120.300 0.323 0.000 2.304 59 Y HA -0.066 nan 4.550 nan 0.000 0.328 59 Y C -2.086 173.861 175.900 0.078 0.000 1.123 59 Y CA -0.562 57.726 58.100 0.313 0.000 1.218 59 Y CB 1.995 40.533 38.460 0.129 0.000 1.207 59 Y HN 0.765 9.196 8.280 0.428 0.106 0.495 60 N N 6.397 124.720 118.700 -0.629 0.000 2.479 60 N HA 0.370 nan 4.740 nan 0.000 0.261 60 N C 0.418 175.431 175.510 -0.828 0.000 0.979 60 N CA -2.178 50.522 53.050 -0.583 0.000 0.930 60 N CB 1.019 39.325 38.487 -0.302 0.000 1.172 60 N HN 0.235 8.684 8.380 -0.507 -0.373 0.499 61 S N 5.990 121.221 115.700 -0.783 0.000 2.399 61 S HA -0.224 nan 4.470 nan 0.000 0.231 61 S C 1.327 175.679 174.600 -0.414 0.000 1.022 61 S CA 3.114 60.848 58.200 -0.777 0.000 0.983 61 S CB -0.047 62.559 63.200 -0.990 0.000 0.803 61 S HN 0.707 8.697 8.310 -0.534 0.000 0.480 62 D N 2.052 122.303 120.400 -0.247 0.000 2.350 62 D HA -0.047 nan 4.640 nan 0.000 0.216 62 D C 0.942 177.197 176.300 -0.075 0.000 0.968 62 D CA 2.010 55.951 54.000 -0.099 0.000 0.894 62 D CB -0.300 40.473 40.800 -0.046 0.000 0.909 62 D HN -0.546 7.828 8.370 -0.243 -0.150 0.520 63 K N -2.432 117.895 120.400 -0.122 0.000 2.437 63 K HA 0.059 nan 4.320 nan 0.000 0.198 63 K C -0.908 175.679 176.600 -0.021 0.000 1.024 63 K CA -0.101 56.145 56.287 -0.068 0.000 1.148 63 K CB 0.546 32.994 32.500 -0.087 0.000 0.860 63 K HN -0.592 7.369 8.250 -0.211 0.162 0.515 64 S N -1.296 114.410 115.700 0.010 0.000 2.519 64 S HA 0.199 nan 4.470 nan 0.000 0.309 64 S C 0.608 175.290 174.600 0.136 0.000 1.100 64 S CA -1.692 56.569 58.200 0.101 0.000 1.059 64 S CB 1.540 64.854 63.200 0.191 0.000 1.008 64 S HN -0.489 7.749 8.310 -0.016 0.063 0.478 65 S N 6.320 122.089 115.700 0.115 0.000 2.461 65 S HA 0.014 nan 4.470 nan 0.000 0.228 65 S C 0.953 175.629 174.600 0.127 0.000 1.005 65 S CA 1.994 60.258 58.200 0.108 0.000 0.942 65 S CB 0.412 63.657 63.200 0.075 0.000 0.776 65 S HN 0.667 9.036 8.310 0.098 0.000 0.514 66 T N -2.217 112.425 114.554 0.146 0.000 3.244 66 T HA 0.135 nan 4.350 nan 0.000 0.254 66 T C -1.116 173.688 174.700 0.173 0.000 1.024 66 T CA -1.331 60.847 62.100 0.130 0.000 0.920 66 T CB -0.630 68.302 68.868 0.106 0.000 1.042 66 T HN -0.435 7.895 8.240 0.150 0.000 0.572 67 Y N 2.570 122.934 120.300 0.106 0.000 2.319 67 Y HA -0.093 nan 4.550 nan 0.000 0.328 67 Y C -1.443 174.518 175.900 0.102 0.000 1.133 67 Y CA 0.337 58.518 58.100 0.135 0.000 1.265 67 Y CB 1.089 39.660 38.460 0.184 0.000 1.218 67 Y HN -0.824 7.571 8.280 0.318 0.076 0.508 68 V N 8.993 128.546 119.914 -0.602 0.000 2.487 68 V HA 0.302 nan 4.120 nan 0.000 0.298 68 V C -1.798 173.810 176.094 -0.811 0.000 1.028 68 V CA -1.406 60.571 62.300 -0.539 0.000 0.860 68 V CB 3.050 34.741 31.823 -0.220 0.000 0.991 68 V HN 0.753 8.555 8.190 -0.470 0.106 0.427 69 K N 6.644 126.634 120.400 -0.683 0.000 2.168 69 K HA 0.106 nan 4.320 nan 0.000 0.258 69 K C -1.097 175.442 176.600 -0.102 0.000 1.010 69 K CA 0.806 56.889 56.287 -0.341 0.000 0.929 69 K CB 0.592 33.067 32.500 -0.040 0.000 0.998 69 K HN 0.193 8.163 8.250 -0.467 0.000 0.479 70 N N 1.509 120.236 118.700 0.045 0.000 2.575 70 N HA 0.055 nan 4.740 nan 0.000 0.258 70 N C 1.421 176.997 175.510 0.110 0.000 1.019 70 N CA 0.057 53.143 53.050 0.061 0.000 0.909 70 N CB 2.181 40.709 38.487 0.069 0.000 1.728 70 N HN 0.322 8.795 8.380 0.154 0.000 0.604 71 G N 1.427 110.352 108.800 0.209 0.000 2.353 71 G HA2 -0.450 nan 3.960 nan 0.000 0.258 71 G HA3 -0.450 nan 3.960 nan 0.000 0.258 71 G C 0.275 175.278 174.900 0.171 0.000 1.013 71 G CA 1.263 46.450 45.100 0.145 0.000 0.622 71 G HN 0.068 8.558 8.290 0.333 0.000 0.535 72 T N 5.240 119.884 114.554 0.151 0.000 2.891 72 T HA -0.173 nan 4.350 nan 0.000 0.296 72 T C -0.000 174.824 174.700 0.207 0.000 1.025 72 T CA 1.316 63.498 62.100 0.136 0.000 1.149 72 T CB 0.415 69.346 68.868 0.104 0.000 1.007 72 T HN -0.364 8.111 8.240 0.126 -0.159 0.528 73 S N 4.848 120.644 115.700 0.159 0.000 2.603 73 S HA 0.594 nan 4.470 nan 0.000 0.268 73 S C -1.409 173.305 174.600 0.190 0.000 1.317 73 S CA 0.027 58.324 58.200 0.161 0.000 1.012 73 S CB 0.866 64.096 63.200 0.050 0.000 0.926 73 S HN 0.227 8.600 8.310 0.105 0.000 0.539 74 F N -2.982 116.959 119.950 -0.016 0.000 2.613 74 F HA 0.391 nan 4.527 nan 0.000 0.310 74 F C -2.827 172.898 175.800 -0.125 0.000 1.085 74 F CA -1.482 56.479 58.000 -0.064 0.000 0.945 74 F CB 3.376 42.336 39.000 -0.067 0.000 1.298 74 F HN 0.304 8.516 8.300 -0.148 0.000 0.455 75 D N 1.513 121.780 120.400 -0.222 0.000 2.602 75 D HA 0.404 nan 4.640 nan 0.000 0.245 75 D C -1.447 174.610 176.300 -0.405 0.000 1.325 75 D CA -0.459 53.284 54.000 -0.428 0.000 0.952 75 D CB 1.540 42.149 40.800 -0.317 0.000 1.317 75 D HN 0.111 8.470 8.370 -0.018 0.000 0.577 76 I N 4.260 124.551 120.570 -0.465 0.000 2.404 76 I HA 0.265 nan 4.170 nan 0.000 0.293 76 I C -1.383 174.290 176.117 -0.740 0.000 0.992 76 I CA -0.923 60.076 61.300 -0.501 0.000 1.149 76 I CB 2.705 40.459 38.000 -0.410 0.000 1.315 76 I HN 0.298 8.196 8.210 -0.519 0.000 0.446 77 H N 5.608 124.456 119.070 -0.371 0.000 2.587 77 H HA 0.487 nan 4.556 nan 0.000 0.325 77 H C -1.130 174.002 175.328 -0.327 0.000 1.012 77 H CA -1.440 54.445 56.048 -0.270 0.000 1.213 77 H CB 1.173 30.854 29.762 -0.134 0.000 1.431 77 H HN 0.165 8.201 8.280 -0.407 0.000 0.492 78 Y N 3.204 123.569 120.300 0.109 0.000 2.392 78 Y HA 0.043 nan 4.550 nan 0.000 0.323 78 Y C 1.537 177.486 175.900 0.082 0.000 1.291 78 Y CA -1.144 57.011 58.100 0.092 0.000 1.345 78 Y CB 1.181 39.695 38.460 0.089 0.000 1.320 78 Y HN 0.781 8.970 8.280 0.024 0.105 0.518 79 G N 0.811 109.750 108.800 0.231 0.000 3.213 79 G HA2 -0.004 nan 3.960 nan 0.000 0.263 79 G HA3 -0.004 nan 3.960 nan 0.000 0.263 79 G C -1.255 173.722 174.900 0.128 0.000 0.829 79 G CA 0.407 45.589 45.100 0.136 0.000 1.983 79 G HN 0.445 8.894 8.290 0.266 0.000 0.616 80 S N 1.314 117.098 115.700 0.139 0.000 7.248 80 S HA -0.113 nan 4.470 nan 0.000 0.048 80 S C 0.307 174.981 174.600 0.123 0.000 1.475 80 S CA 0.091 58.358 58.200 0.110 0.000 1.051 80 S CB 0.368 63.628 63.200 0.099 0.000 1.151 80 S HN 0.157 8.508 8.310 0.153 0.050 0.540 81 G N 1.141 110.055 108.800 0.191 0.000 2.462 81 G HA2 0.343 nan 3.960 nan 0.000 0.319 81 G HA3 0.343 nan 3.960 nan 0.000 0.319 81 G C -2.247 172.770 174.900 0.195 0.000 1.171 81 G CA -0.891 44.320 45.100 0.185 0.000 0.920 81 G HN -0.141 8.300 8.290 0.252 0.000 0.499 82 S N -0.755 114.991 115.700 0.076 0.000 2.549 82 S HA 0.892 nan 4.470 nan 0.000 0.280 82 S C -1.334 173.171 174.600 -0.158 0.000 1.109 82 S CA -0.405 57.776 58.200 -0.031 0.000 0.905 82 S CB 2.558 65.785 63.200 0.045 0.000 1.081 82 S HN -0.074 8.260 8.310 0.040 0.000 0.477 83 L N -0.902 120.129 121.223 -0.319 0.000 2.720 83 L HA 0.698 nan 4.340 nan 0.000 0.261 83 L C -2.294 174.249 176.870 -0.545 0.000 1.046 83 L CA -0.476 54.113 54.840 -0.419 0.000 0.886 83 L CB 3.590 45.289 42.059 -0.600 0.000 1.493 83 L HN 0.597 8.586 8.230 -0.402 0.000 0.407 84 S N -2.340 112.988 115.700 -0.620 0.000 2.643 84 S HA 0.813 nan 4.470 nan 0.000 0.270 84 S C -0.700 173.368 174.600 -0.886 0.000 1.166 84 S CA -1.025 56.635 58.200 -0.899 0.000 0.815 84 S CB 3.393 66.269 63.200 -0.540 0.000 1.139 84 S HN 0.139 8.143 8.310 -0.509 0.000 0.472 85 G N -1.981 106.203 108.800 -1.027 0.000 2.452 85 G HA2 0.287 nan 3.960 nan 0.000 0.224 85 G HA3 0.287 nan 3.960 nan 0.000 0.224 85 G C -3.236 171.636 174.900 -0.047 0.000 1.208 85 G CA 0.686 45.562 45.100 -0.375 0.000 0.946 85 G HN -0.063 7.477 8.290 -1.249 0.000 0.481 86 Y N -3.044 117.430 120.300 0.291 0.000 2.602 86 Y HA 0.941 nan 4.550 nan 0.000 0.342 86 Y C -1.482 174.645 175.900 0.378 0.000 1.029 86 Y CA -3.034 55.258 58.100 0.319 0.000 1.080 86 Y CB 2.909 41.475 38.460 0.177 0.000 1.284 86 Y HN -0.069 8.076 8.280 -0.225 0.000 0.485 87 L N 0.319 121.767 121.223 0.376 0.000 2.399 87 L HA 0.287 nan 4.340 nan 0.000 0.265 87 L C -0.446 176.557 176.870 0.222 0.000 1.089 87 L CA 0.128 55.052 54.840 0.140 0.000 0.802 87 L CB 1.436 43.536 42.059 0.068 0.000 1.180 87 L HN 0.542 8.917 8.230 0.409 0.100 0.454 88 S N -1.568 114.206 115.700 0.124 0.000 2.656 88 S HA 0.596 nan 4.470 nan 0.000 0.273 88 S C -2.022 172.624 174.600 0.077 0.000 1.168 88 S CA -0.822 57.503 58.200 0.209 0.000 0.817 88 S CB 3.466 66.926 63.200 0.433 0.000 1.146 88 S HN -0.128 8.189 8.310 0.010 0.000 0.475 89 Q N 0.664 120.499 119.800 0.058 0.000 2.372 89 Q HA 0.295 nan 4.340 nan 0.000 0.273 89 Q C -2.378 173.661 176.000 0.064 0.000 1.078 89 Q CA -0.822 54.984 55.803 0.005 0.000 0.806 89 Q CB 3.452 32.160 28.738 -0.050 0.000 1.332 89 Q HN 0.229 8.521 8.270 0.035 0.000 0.435 90 D N 0.217 120.651 120.400 0.056 0.000 2.769 90 D HA 0.140 nan 4.640 nan 0.000 0.309 90 D C -1.441 174.891 176.300 0.053 0.000 1.315 90 D CA -0.382 53.681 54.000 0.105 0.000 0.780 90 D CB 2.730 43.643 40.800 0.189 0.000 1.312 90 D HN 0.072 8.451 8.370 0.014 0.000 0.437 91 T N 2.254 116.851 114.554 0.072 0.000 2.907 91 T HA 0.167 nan 4.350 nan 0.000 0.298 91 T C -0.888 173.838 174.700 0.045 0.000 1.017 91 T CA 0.704 62.836 62.100 0.052 0.000 1.118 91 T CB 0.749 69.655 68.868 0.065 0.000 0.948 91 T HN 0.323 8.624 8.240 0.102 0.000 0.531 92 V N 3.915 123.847 119.914 0.030 0.000 2.495 92 V HA 0.476 nan 4.120 nan 0.000 0.298 92 V C -0.710 175.414 176.094 0.050 0.000 1.031 92 V CA -1.403 60.916 62.300 0.031 0.000 0.871 92 V CB 1.837 33.660 31.823 0.000 0.000 0.988 92 V HN 0.267 8.473 8.190 0.027 0.000 0.432 93 S N 5.797 121.538 115.700 0.070 0.000 2.537 93 S HA 0.430 nan 4.470 nan 0.000 0.301 93 S C -2.023 172.628 174.600 0.085 0.000 1.092 93 S CA -1.412 56.830 58.200 0.070 0.000 1.048 93 S CB 2.271 65.514 63.200 0.073 0.000 1.053 93 S HN 0.324 8.579 8.310 0.082 0.104 0.501 94 V N 3.120 123.080 119.914 0.077 0.000 2.567 94 V HA 0.205 nan 4.120 nan 0.000 0.298 94 V C -1.633 174.494 176.094 0.056 0.000 1.047 94 V CA -2.624 59.732 62.300 0.094 0.000 0.880 94 V CB 2.637 34.522 31.823 0.104 0.000 1.009 94 V HN 0.305 8.531 8.190 0.059 0.000 0.429 95 P HA 0.031 nan 4.420 nan 0.000 0.339 95 P C -0.911 176.438 177.300 0.082 0.000 1.413 95 P CA -0.311 62.834 63.100 0.075 0.000 0.833 95 P CB 1.069 32.800 31.700 0.052 0.000 2.004 96 c N 0.503 119.148 118.600 0.076 0.000 3.057 96 c HA 0.114 nan 4.570 nan 0.000 0.563 96 c C -0.931 173.191 174.090 0.053 0.000 1.129 96 c CA 0.387 56.759 56.329 0.072 0.000 1.284 96 c CB -3.261 39.288 42.510 0.064 0.000 1.532 96 c HN 0.265 8.537 8.230 0.071 0.000 0.631 97 Q N 0.000 119.831 119.800 0.052 0.000 2.315 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 97 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 97 Q HN 0.000 8.241 8.270 0.059 0.065 0.481