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 2xdd_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFYTISSKYI EYLKEFDDKV PNSEDPTYQN PKAFIGIVLE IQGHKYLAPL DATA SEQUENCE TSPKKWHNNV KESSLSCFKL HENGVPENQL GLINLKFXIP IIEAEVSLLD DATA SEQUENCE LGNXPNTPYK RXLYKQLQFI RANSDKIASK SDTLRNLVLQ GKXQGTCNFS DATA SEQUENCE LLEEKYRDFG K 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.329 176.600 -0.452 0.000 0.988 2 K CA 0.000 56.066 56.287 -0.369 0.000 0.838 2 K CB 0.000 32.333 32.500 -0.278 0.000 1.064 3 F N 1.420 121.261 119.950 -0.181 0.000 2.408 3 F HA 0.454 4.981 4.527 0.000 0.000 0.344 3 F C -0.223 175.426 175.800 -0.252 0.000 1.112 3 F CA -0.109 57.828 58.000 -0.105 0.000 1.096 3 F CB 0.537 39.480 39.000 -0.095 0.000 1.129 3 F HN 0.251 nan 8.300 nan 0.000 0.486 4 Y N -0.132 120.341 120.300 0.288 0.000 2.570 4 Y HA 0.590 5.140 4.550 0.000 0.000 0.345 4 Y C 0.371 176.443 175.900 0.287 0.000 1.014 4 Y CA -1.055 57.174 58.100 0.216 0.000 1.063 4 Y CB 2.240 40.783 38.460 0.138 0.000 1.272 4 Y HN 0.600 nan 8.280 nan 0.000 0.477 5 T N -0.690 114.092 114.554 0.381 0.000 2.949 5 T HA 0.855 5.205 4.350 0.000 0.000 0.287 5 T C -0.824 173.979 174.700 0.171 0.000 1.034 5 T CA -0.731 61.568 62.100 0.330 0.000 1.018 5 T CB 1.420 70.425 68.868 0.228 0.000 1.135 5 T HN 0.456 nan 8.240 nan 0.000 0.532 6 I N 1.650 122.280 120.570 0.100 0.000 2.582 6 I HA 0.356 4.526 4.170 0.000 0.000 0.292 6 I C 0.498 176.643 176.117 0.046 0.000 1.066 6 I CA -1.138 60.134 61.300 -0.046 0.000 1.053 6 I CB 2.500 40.341 38.000 -0.264 0.000 1.241 6 I HN 0.953 nan 8.210 nan 0.000 0.421 7 S N 2.944 118.659 115.700 0.024 0.000 2.558 7 S HA 0.050 4.520 4.470 0.000 0.000 0.287 7 S C 0.919 175.587 174.600 0.114 0.000 1.321 7 S CA -0.410 57.833 58.200 0.072 0.000 1.048 7 S CB 1.040 64.277 63.200 0.061 0.000 0.844 7 S HN 0.661 nan 8.310 nan 0.000 0.512 8 S N 2.836 118.610 115.700 0.124 0.000 2.387 8 S HA -0.095 4.375 4.470 0.000 0.000 0.226 8 S C 1.837 176.526 174.600 0.148 0.000 1.026 8 S CA 1.104 59.381 58.200 0.129 0.000 0.972 8 S CB -0.341 62.926 63.200 0.112 0.000 0.814 8 S HN 0.861 nan 8.310 nan 0.000 0.477 9 K N 0.975 121.487 120.400 0.185 0.000 2.001 9 K HA -0.210 4.111 4.320 0.000 0.000 0.214 9 K C 1.976 178.760 176.600 0.307 0.000 1.050 9 K CA 1.788 58.243 56.287 0.281 0.000 0.934 9 K CB -0.700 32.034 32.500 0.390 0.000 0.718 9 K HN 0.374 nan 8.250 nan 0.000 0.443 10 Y N 1.781 122.052 120.300 -0.048 0.000 2.333 10 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 10 Y C 1.897 177.759 175.900 -0.062 0.000 1.144 10 Y CA 0.974 58.842 58.100 -0.388 0.000 1.228 10 Y CB 0.112 38.169 38.460 -0.671 0.000 0.985 10 Y HN 0.012 nan 8.280 nan 0.000 0.542 11 I N 0.083 120.672 120.570 0.030 0.000 2.500 11 I HA -0.169 4.001 4.170 0.000 0.000 0.252 11 I C 2.009 178.132 176.117 0.009 0.000 1.142 11 I CA 1.171 62.470 61.300 -0.003 0.000 1.451 11 I CB -0.990 37.065 38.000 0.091 0.000 1.093 11 I HN 0.335 nan 8.210 nan 0.000 0.430 12 E N 0.109 120.357 120.200 0.081 0.000 2.072 12 E HA -0.263 4.087 4.350 0.000 0.000 0.191 12 E C 2.147 178.817 176.600 0.116 0.000 0.985 12 E CA 1.211 57.666 56.400 0.093 0.000 0.801 12 E CB -0.307 29.469 29.700 0.127 0.000 0.750 12 E HN 0.412 nan 8.360 nan 0.000 0.452 13 Y N 1.807 122.144 120.300 0.062 0.000 2.097 13 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 13 Y C 1.894 177.863 175.900 0.116 0.000 1.152 13 Y CA 1.479 59.659 58.100 0.133 0.000 1.136 13 Y CB -0.442 38.220 38.460 0.336 0.000 0.975 13 Y HN -0.057 nan 8.280 nan 0.000 0.498 14 L N 0.097 121.123 121.223 -0.328 0.000 2.127 14 L HA -0.241 4.099 4.340 0.000 0.000 0.211 14 L C 2.342 179.156 176.870 -0.093 0.000 1.089 14 L CA 1.687 56.344 54.840 -0.306 0.000 0.757 14 L CB -0.626 41.235 42.059 -0.330 0.000 0.899 14 L HN 0.186 nan 8.230 nan 0.000 0.434 15 K N 0.079 120.433 120.400 -0.076 0.000 2.362 15 K HA -0.150 4.170 4.320 0.000 0.000 0.200 15 K C 1.861 178.406 176.600 -0.092 0.000 1.046 15 K CA 0.796 57.053 56.287 -0.050 0.000 0.952 15 K CB 0.014 32.499 32.500 -0.026 0.000 0.753 15 K HN 0.375 nan 8.250 nan 0.000 0.466 16 E N -0.491 119.608 120.200 -0.170 0.000 2.153 16 E HA -0.154 4.197 4.350 0.000 0.000 0.194 16 E C 1.092 177.387 176.600 -0.508 0.000 0.988 16 E CA 1.069 57.246 56.400 -0.371 0.000 0.811 16 E CB 0.058 29.431 29.700 -0.545 0.000 0.746 16 E HN 0.308 nan 8.360 nan 0.000 0.466 17 F N -0.452 119.414 119.950 -0.139 0.000 2.717 17 F HA 0.187 4.715 4.527 0.000 0.000 0.297 17 F C 0.387 176.138 175.800 -0.081 0.000 1.113 17 F CA -0.146 57.787 58.000 -0.111 0.000 1.319 17 F CB 0.918 39.826 39.000 -0.154 0.000 1.097 17 F HN -0.217 nan 8.300 nan 0.000 0.595 18 D N -0.285 120.156 120.400 0.067 0.000 2.452 18 D HA 0.090 4.730 4.640 0.000 0.000 0.226 18 D C -0.246 176.056 176.300 0.004 0.000 1.366 18 D CA -0.387 53.634 54.000 0.035 0.000 0.986 18 D CB 0.671 41.497 40.800 0.044 0.000 1.420 18 D HN 0.101 nan 8.370 nan 0.000 0.583 19 D N 1.989 122.383 120.400 -0.010 0.000 2.309 19 D HA -0.143 4.497 4.640 0.000 0.000 0.212 19 D C 1.393 177.673 176.300 -0.034 0.000 0.968 19 D CA 0.647 54.633 54.000 -0.025 0.000 0.882 19 D CB 0.288 41.072 40.800 -0.028 0.000 0.918 19 D HN 0.119 nan 8.370 nan 0.000 0.503 20 K N 0.300 120.694 120.400 -0.009 0.000 2.211 20 K HA 0.067 4.387 4.320 0.000 0.000 0.203 20 K C 0.096 176.662 176.600 -0.057 0.000 1.050 20 K CA 0.027 56.308 56.287 -0.010 0.000 0.945 20 K CB -0.277 32.304 32.500 0.135 0.000 0.732 20 K HN 0.081 nan 8.250 nan 0.000 0.451 21 V N 4.062 123.983 119.914 0.013 0.000 2.625 21 V HA -0.054 4.066 4.120 0.000 0.000 0.305 21 V C -2.097 173.999 176.094 0.003 0.000 1.055 21 V CA -0.906 61.420 62.300 0.044 0.000 1.209 21 V CB 0.075 31.915 31.823 0.028 0.000 0.877 21 V HN 0.231 nan 8.190 nan 0.000 0.489 22 P HA 0.026 nan 4.420 nan 0.000 0.265 22 P C -0.392 176.976 177.300 0.113 0.000 1.193 22 P CA -0.260 62.866 63.100 0.044 0.000 0.765 22 P CB 0.333 32.146 31.700 0.187 0.000 0.823 23 N N 1.200 119.946 118.700 0.077 0.000 2.412 23 N HA -0.034 4.706 4.740 0.000 0.000 0.258 23 N C 1.349 176.995 175.510 0.228 0.000 1.236 23 N CA 0.345 53.464 53.050 0.115 0.000 0.882 23 N CB 0.286 38.818 38.487 0.075 0.000 1.066 23 N HN 0.397 nan 8.380 nan 0.000 0.465 24 S N 1.921 117.746 115.700 0.208 0.000 2.427 24 S HA 0.081 4.551 4.470 0.000 0.000 0.224 24 S C 0.098 174.860 174.600 0.269 0.000 1.047 24 S CA 0.553 58.915 58.200 0.270 0.000 0.953 24 S CB 0.275 63.605 63.200 0.217 0.000 0.824 24 S HN 0.612 nan 8.310 nan 0.000 0.502 25 E N 0.850 121.131 120.200 0.134 0.000 2.248 25 E HA 0.469 4.820 4.350 0.000 0.000 0.267 25 E C -1.892 174.582 176.600 -0.211 0.000 0.877 25 E CA -0.604 55.823 56.400 0.045 0.000 0.759 25 E CB 1.767 31.496 29.700 0.048 0.000 1.182 25 E HN 0.168 nan 8.360 nan 0.000 0.418 26 D N 3.022 123.144 120.400 -0.464 0.000 2.990 26 D HA 0.226 4.866 4.640 0.000 0.000 0.227 26 D C -2.169 173.906 176.300 -0.375 0.000 1.249 26 D CA -2.138 51.463 54.000 -0.665 0.000 0.891 26 D CB 2.112 42.001 40.800 -1.519 0.000 1.647 26 D HN 0.042 nan 8.370 nan 0.000 0.530 27 P HA -0.124 nan 4.420 nan 0.000 0.217 27 P C 1.076 178.341 177.300 -0.058 0.000 1.148 27 P CA 1.331 64.372 63.100 -0.097 0.000 0.834 27 P CB 0.277 31.929 31.700 -0.080 0.000 0.783 28 T N -2.566 111.941 114.554 -0.078 0.000 3.129 28 T HA 0.013 4.363 4.350 0.000 0.000 0.251 28 T C 0.075 174.888 174.700 0.189 0.000 1.117 28 T CA -0.194 61.925 62.100 0.030 0.000 1.034 28 T CB -0.634 68.254 68.868 0.033 0.000 0.968 28 T HN -0.179 nan 8.240 nan 0.000 0.526 29 Y N 3.196 123.481 120.300 -0.025 0.000 2.504 29 Y HA 0.359 4.909 4.550 0.000 0.000 0.351 29 Y C 1.515 177.377 175.900 -0.062 0.000 0.988 29 Y CA -1.623 56.454 58.100 -0.038 0.000 1.239 29 Y CB 0.283 38.728 38.460 -0.025 0.000 1.128 29 Y HN 0.326 nan 8.280 nan 0.000 0.525 30 Q N 2.262 122.086 119.800 0.040 0.000 1.921 30 Q HA -0.135 4.205 4.340 0.000 0.000 0.208 30 Q C 0.254 176.184 176.000 -0.116 0.000 0.994 30 Q CA 1.124 56.891 55.803 -0.059 0.000 0.857 30 Q CB 0.001 28.666 28.738 -0.123 0.000 0.925 30 Q HN 0.628 nan 8.270 nan 0.000 0.421 31 N N 1.335 119.881 118.700 -0.255 0.000 2.434 31 N HA 0.249 4.989 4.740 0.000 0.000 0.266 31 N C -2.351 173.081 175.510 -0.130 0.000 1.223 31 N CA -1.016 51.869 53.050 -0.275 0.000 0.972 31 N CB 0.078 38.196 38.487 -0.615 0.000 1.207 31 N HN 0.102 nan 8.380 nan 0.000 0.525 32 P HA 0.081 nan 4.420 nan 0.000 0.272 32 P C -0.468 176.828 177.300 -0.007 0.000 1.230 32 P CA -0.112 63.013 63.100 0.042 0.000 0.788 32 P CB 0.777 32.525 31.700 0.080 0.000 0.949 33 K N 1.097 121.515 120.400 0.031 0.000 2.412 33 K HA 0.400 4.720 4.320 0.000 0.000 0.281 33 K C -0.357 176.260 176.600 0.028 0.000 1.027 33 K CA -0.148 56.093 56.287 -0.077 0.000 0.989 33 K CB -0.039 32.457 32.500 -0.007 0.000 0.935 33 K HN 0.551 nan 8.250 nan 0.000 0.475 34 A N 4.235 127.011 122.820 -0.073 0.000 2.340 34 A HA 0.712 5.032 4.320 0.000 0.000 0.331 34 A C -1.308 176.260 177.584 -0.027 0.000 1.140 34 A CA -0.734 51.365 52.037 0.103 0.000 0.801 34 A CB 0.496 19.576 19.000 0.133 0.000 1.234 34 A HN 0.645 nan 8.150 nan 0.000 0.469 35 F N 0.435 120.542 119.950 0.262 0.000 2.561 35 F HA 0.580 5.107 4.527 0.000 0.000 0.321 35 F C 0.010 175.976 175.800 0.277 0.000 1.065 35 F CA -0.716 57.431 58.000 0.245 0.000 0.934 35 F CB 1.839 40.960 39.000 0.201 0.000 1.215 35 F HN 0.406 nan 8.300 nan 0.000 0.471 36 I N 1.204 121.987 120.570 0.354 0.000 2.499 36 I HA 0.449 4.619 4.170 0.000 0.000 0.296 36 I C 0.435 176.673 176.117 0.201 0.000 0.992 36 I CA -0.387 61.026 61.300 0.188 0.000 1.297 36 I CB 1.392 39.433 38.000 0.067 0.000 1.410 36 I HN 0.599 nan 8.210 nan 0.000 0.507 37 G N 7.985 116.884 108.800 0.165 0.000 2.663 37 G HA2 0.461 4.421 3.960 0.000 0.000 0.320 37 G HA3 0.461 4.421 3.960 0.000 0.000 0.320 37 G C -0.065 174.896 174.900 0.101 0.000 0.937 37 G CA -0.249 45.023 45.100 0.287 0.000 1.332 37 G HN 0.626 nan 8.290 nan 0.000 0.461 38 I N 1.674 122.255 120.570 0.017 0.000 7.141 38 I HA -0.224 3.946 4.170 0.000 0.000 0.126 38 I C 1.498 177.611 176.117 -0.006 0.000 1.833 38 I CA 0.577 61.873 61.300 -0.006 0.000 2.047 38 I CB -2.433 35.558 38.000 -0.016 0.000 3.597 38 I HN 0.399 nan 8.210 nan 0.000 0.172 39 V N 1.138 121.054 119.914 0.005 0.000 2.626 39 V HA 0.089 4.209 4.120 0.000 0.000 0.252 39 V C 1.079 177.140 176.094 -0.055 0.000 1.067 39 V CA 1.154 63.432 62.300 -0.037 0.000 1.081 39 V CB 0.154 31.963 31.823 -0.024 0.000 0.686 39 V HN 0.596 nan 8.190 nan 0.000 0.468 40 L N 0.365 121.582 121.223 -0.011 0.000 2.543 40 L HA 0.569 4.909 4.340 0.000 0.000 0.265 40 L C -1.341 175.564 176.870 0.059 0.000 0.945 40 L CA -0.294 54.532 54.840 -0.023 0.000 0.869 40 L CB 2.556 44.534 42.059 -0.136 0.000 1.294 40 L HN 0.253 nan 8.230 nan 0.000 0.405 41 E N 5.349 125.565 120.200 0.027 0.000 2.220 41 E HA 0.631 4.982 4.350 0.000 0.000 0.256 41 E C -1.698 174.922 176.600 0.033 0.000 0.881 41 E CA -0.375 56.051 56.400 0.043 0.000 0.766 41 E CB 2.166 31.871 29.700 0.009 0.000 1.187 41 E HN 0.560 nan 8.360 nan 0.000 0.419 42 I N 3.106 123.716 120.570 0.068 0.000 2.842 42 I HA 0.073 4.243 4.170 0.000 0.000 0.297 42 I C -0.800 175.332 176.117 0.025 0.000 1.380 42 I CA -0.438 60.889 61.300 0.043 0.000 1.018 42 I CB 1.754 39.780 38.000 0.043 0.000 1.311 42 I HN 0.642 nan 8.210 nan 0.000 0.439 43 Q N 4.599 124.380 119.800 -0.032 0.000 2.385 43 Q HA -0.243 4.098 4.340 0.000 0.000 0.311 43 Q C 0.815 176.623 176.000 -0.320 0.000 1.259 43 Q CA 1.035 56.763 55.803 -0.125 0.000 0.921 43 Q CB -2.284 26.408 28.738 -0.076 0.000 1.209 43 Q HN 1.436 nan 8.270 nan 0.000 0.473 44 G N 0.009 108.697 108.800 -0.186 0.000 2.179 44 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 44 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 44 G C -0.175 174.624 174.900 -0.168 0.000 1.010 44 G CA 0.576 45.572 45.100 -0.174 0.000 0.736 44 G HN 0.662 nan 8.290 nan 0.000 0.513 45 H N 0.194 119.287 119.070 0.037 0.000 2.488 45 H HA 0.440 4.996 4.556 0.000 0.000 0.322 45 H C 0.284 175.576 175.328 -0.062 0.000 1.078 45 H CA -0.368 55.670 56.048 -0.016 0.000 1.260 45 H CB 1.207 30.963 29.762 -0.010 0.000 1.425 45 H HN 0.235 nan 8.280 nan 0.000 0.471 46 K N 3.820 124.201 120.400 -0.031 0.000 2.263 46 K HA 0.250 4.571 4.320 0.000 0.000 0.272 46 K C -0.796 175.667 176.600 -0.228 0.000 1.033 46 K CA -0.415 55.822 56.287 -0.084 0.000 0.884 46 K CB 1.008 33.449 32.500 -0.099 0.000 1.107 46 K HN 0.422 nan 8.250 nan 0.000 0.460 47 Y N 2.514 122.741 120.300 -0.121 0.000 2.334 47 Y HA 0.360 4.910 4.550 0.000 0.000 0.328 47 Y C 0.129 175.971 175.900 -0.097 0.000 1.130 47 Y CA -0.699 57.323 58.100 -0.131 0.000 1.163 47 Y CB 1.110 39.484 38.460 -0.143 0.000 1.207 47 Y HN 0.216 nan 8.280 nan 0.000 0.471 48 L N 3.164 124.441 121.223 0.090 0.000 2.365 48 L HA 0.780 5.120 4.340 0.000 0.000 0.273 48 L C -0.503 176.553 176.870 0.310 0.000 1.000 48 L CA -1.100 53.814 54.840 0.124 0.000 0.819 48 L CB 1.843 43.889 42.059 -0.022 0.000 1.284 48 L HN 0.669 nan 8.230 nan 0.000 0.418 49 A N 4.524 127.544 122.820 0.334 0.000 2.325 49 A HA 0.855 5.176 4.320 0.000 0.000 0.333 49 A C -2.547 175.245 177.584 0.346 0.000 1.155 49 A CA -1.632 50.611 52.037 0.344 0.000 0.814 49 A CB 0.992 20.113 19.000 0.202 0.000 1.206 49 A HN 0.388 nan 8.150 nan 0.000 0.482 50 P HA 0.239 nan 4.420 nan 0.000 0.276 50 P C -0.736 176.526 177.300 -0.063 0.000 1.230 50 P CA -0.216 62.755 63.100 -0.216 0.000 0.776 50 P CB 0.708 32.362 31.700 -0.078 0.000 0.888 51 L N 2.808 123.950 121.223 -0.136 0.000 2.418 51 L HA 0.537 4.877 4.340 0.000 0.000 0.265 51 L C 0.966 177.821 176.870 -0.026 0.000 1.143 51 L CA 0.580 55.414 54.840 -0.009 0.000 0.809 51 L CB 0.486 42.567 42.059 0.037 0.000 1.124 51 L HN 0.465 nan 8.230 nan 0.000 0.456 52 T N 1.158 115.734 114.554 0.037 0.000 3.105 52 T HA 0.432 4.782 4.350 0.000 0.000 0.321 52 T C -0.498 174.249 174.700 0.078 0.000 1.135 52 T CA -0.509 61.622 62.100 0.052 0.000 1.053 52 T CB 0.745 69.691 68.868 0.130 0.000 1.133 52 T HN 0.745 nan 8.240 nan 0.000 0.463 53 S N 5.092 120.809 115.700 0.028 0.000 2.593 53 S HA 0.574 5.044 4.470 0.000 0.000 0.269 53 S C -2.635 171.939 174.600 -0.044 0.000 1.334 53 S CA -1.068 57.132 58.200 0.001 0.000 1.015 53 S CB 0.080 63.263 63.200 -0.029 0.000 0.912 53 S HN 0.577 nan 8.310 nan 0.000 0.541 54 P HA 0.259 nan 4.420 nan 0.000 0.264 54 P C -0.621 176.323 177.300 -0.592 0.000 1.183 54 P CA 0.107 62.991 63.100 -0.359 0.000 0.763 54 P CB 0.272 31.845 31.700 -0.211 0.000 0.807 55 K N 2.062 121.683 120.400 -1.299 0.000 2.352 55 K HA 0.309 4.629 4.320 0.000 0.000 0.240 55 K C 1.154 177.276 176.600 -0.796 0.000 1.017 55 K CA -0.723 55.002 56.287 -0.937 0.000 0.851 55 K CB 0.811 32.736 32.500 -0.960 0.000 1.261 55 K HN 0.012 nan 8.250 nan 0.000 0.451 56 K N 0.713 120.885 120.400 -0.380 0.000 2.057 56 K HA -0.128 4.192 4.320 0.000 0.000 0.207 56 K C 1.392 177.935 176.600 -0.095 0.000 1.049 56 K CA 1.614 57.802 56.287 -0.166 0.000 0.931 56 K CB -0.343 32.150 32.500 -0.012 0.000 0.714 56 K HN 0.731 nan 8.250 nan 0.000 0.440 57 W N 1.146 122.458 121.300 0.019 0.000 2.961 57 W HA 0.044 4.704 4.660 0.000 0.000 0.240 57 W C 0.406 177.039 176.519 0.189 0.000 1.305 57 W CA 0.204 57.607 57.345 0.096 0.000 1.465 57 W CB -1.058 28.466 29.460 0.107 0.000 1.135 57 W HN 0.229 nan 8.180 nan 0.000 0.688 58 H N 1.066 119.863 119.070 -0.455 0.000 2.545 58 H HA -0.072 4.484 4.556 0.000 0.000 0.282 58 H C 1.221 176.490 175.328 -0.098 0.000 1.020 58 H CA 1.062 56.881 56.048 -0.382 0.000 1.243 58 H CB 0.092 29.548 29.762 -0.509 0.000 1.377 58 H HN 0.195 nan 8.280 nan 0.000 0.581 59 N N 0.544 119.288 118.700 0.073 0.000 2.270 59 N HA -0.103 4.637 4.740 0.000 0.000 0.181 59 N C 1.162 176.719 175.510 0.079 0.000 1.016 59 N CA 0.903 53.983 53.050 0.050 0.000 0.870 59 N CB -0.052 38.450 38.487 0.025 0.000 0.979 59 N HN 0.462 nan 8.380 nan 0.000 0.431 60 N N -0.604 118.182 118.700 0.143 0.000 2.416 60 N HA 0.036 4.776 4.740 0.000 0.000 0.177 60 N C -0.459 175.130 175.510 0.132 0.000 1.036 60 N CA 0.004 53.135 53.050 0.134 0.000 0.901 60 N CB 0.499 39.084 38.487 0.162 0.000 0.976 60 N HN -0.078 nan 8.380 nan 0.000 0.444 61 V N 4.141 124.161 119.914 0.176 0.000 2.409 61 V HA -0.029 4.091 4.120 0.000 0.000 0.270 61 V C 0.409 176.539 176.094 0.061 0.000 1.019 61 V CA 0.046 62.430 62.300 0.140 0.000 1.066 61 V CB -0.328 31.605 31.823 0.183 0.000 1.021 61 V HN 0.213 nan 8.190 nan 0.000 0.476 62 K N 3.723 124.150 120.400 0.046 0.000 2.154 62 K HA 0.304 4.624 4.320 0.000 0.000 0.264 62 K C 0.816 177.421 176.600 0.008 0.000 1.008 62 K CA -0.610 55.689 56.287 0.021 0.000 0.937 62 K CB 1.546 34.059 32.500 0.021 0.000 1.002 62 K HN 0.343 nan 8.250 nan 0.000 0.469 63 E N 1.389 121.585 120.200 -0.006 0.000 2.118 63 E HA -0.214 4.136 4.350 0.000 0.000 0.195 63 E C 1.862 178.466 176.600 0.007 0.000 0.992 63 E CA 2.143 58.529 56.400 -0.022 0.000 0.804 63 E CB -0.212 29.476 29.700 -0.019 0.000 0.741 63 E HN 0.748 nan 8.360 nan 0.000 0.458 64 S N -0.599 115.113 115.700 0.020 0.000 2.442 64 S HA -0.094 4.376 4.470 0.000 0.000 0.236 64 S C 1.279 175.900 174.600 0.035 0.000 1.007 64 S CA 0.651 58.869 58.200 0.031 0.000 0.965 64 S CB -0.493 62.721 63.200 0.024 0.000 0.773 64 S HN 0.192 nan 8.310 nan 0.000 0.504 65 S N 0.427 116.146 115.700 0.031 0.000 2.552 65 S HA 0.159 4.629 4.470 0.000 0.000 0.289 65 S C 0.798 175.424 174.600 0.043 0.000 1.304 65 S CA -0.598 57.622 58.200 0.032 0.000 1.063 65 S CB 0.342 63.562 63.200 0.034 0.000 0.848 65 S HN 0.335 nan 8.310 nan 0.000 0.499 66 L N 4.900 126.142 121.223 0.031 0.000 2.418 66 L HA 0.148 4.488 4.340 0.000 0.000 0.218 66 L C 2.523 179.408 176.870 0.025 0.000 1.125 66 L CA 1.175 56.034 54.840 0.033 0.000 0.835 66 L CB -1.163 40.906 42.059 0.018 0.000 0.953 66 L HN 0.733 nan 8.230 nan 0.000 0.454 67 S N -1.254 114.451 115.700 0.007 0.000 2.359 67 S HA -0.096 4.374 4.470 0.000 0.000 0.224 67 S C 0.830 175.439 174.600 0.014 0.000 1.035 67 S CA 1.076 59.261 58.200 -0.025 0.000 1.018 67 S CB -0.138 63.041 63.200 -0.035 0.000 0.876 67 S HN 0.500 nan 8.310 nan 0.000 0.448 68 C N 0.089 119.426 119.300 0.061 0.000 2.898 68 C HA 0.701 5.161 4.460 0.000 0.000 0.304 68 C C -0.699 174.377 174.990 0.144 0.000 1.237 68 C CA -1.412 57.660 59.018 0.090 0.000 1.529 68 C CB 0.606 28.375 27.740 0.049 0.000 2.021 68 C HN 0.422 nan 8.230 nan 0.000 0.474 69 F N 2.464 122.432 119.950 0.031 0.000 2.361 69 F HA 0.426 4.953 4.527 0.000 0.000 0.364 69 F C 0.409 176.254 175.800 0.074 0.000 1.117 69 F CA -0.351 57.681 58.000 0.054 0.000 1.071 69 F CB 0.567 39.598 39.000 0.052 0.000 1.188 69 F HN 0.527 nan 8.300 nan 0.000 0.464 70 K N 6.159 126.357 120.400 -0.338 0.000 2.379 70 K HA 0.253 4.573 4.320 0.000 0.000 0.284 70 K C -0.817 175.694 176.600 -0.148 0.000 1.044 70 K CA -0.499 55.668 56.287 -0.200 0.000 0.974 70 K CB 0.630 33.027 32.500 -0.172 0.000 0.962 70 K HN 0.379 nan 8.250 nan 0.000 0.474 71 L N 3.301 124.512 121.223 -0.019 0.000 2.399 71 L HA 0.407 4.747 4.340 0.000 0.000 0.265 71 L C 0.017 176.687 176.870 -0.333 0.000 1.089 71 L CA -0.151 54.627 54.840 -0.104 0.000 0.802 71 L CB 0.567 42.658 42.059 0.053 0.000 1.180 71 L HN 0.838 nan 8.230 nan 0.000 0.454 72 H N -1.806 116.776 119.070 -0.812 0.000 2.984 72 H HA 0.306 4.862 4.556 0.000 0.000 0.298 72 H C -0.852 174.093 175.328 -0.637 0.000 1.378 72 H CA -0.883 54.823 56.048 -0.571 0.000 1.241 72 H CB 0.427 29.925 29.762 -0.440 0.000 1.894 72 H HN 0.552 nan 8.280 nan 0.000 0.511 73 E N 1.091 121.223 120.200 -0.114 0.000 2.481 73 E HA -0.058 4.292 4.350 0.000 0.000 0.263 73 E C -0.348 176.264 176.600 0.021 0.000 0.992 73 E CA -0.236 56.139 56.400 -0.043 0.000 0.938 73 E CB 0.391 30.109 29.700 0.030 0.000 0.933 73 E HN 0.543 nan 8.360 nan 0.000 0.453 74 N N 2.644 121.396 118.700 0.086 0.000 2.417 74 N HA -0.069 4.671 4.740 0.000 0.000 0.272 74 N C 0.703 176.317 175.510 0.172 0.000 1.304 74 N CA 1.014 54.181 53.050 0.195 0.000 0.906 74 N CB 0.495 39.092 38.487 0.183 0.000 1.135 74 N HN 0.807 nan 8.380 nan 0.000 0.483 75 G N 1.456 110.394 108.800 0.230 0.000 2.184 75 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 75 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 75 G C 0.165 175.126 174.900 0.103 0.000 0.975 75 G CA 0.051 45.245 45.100 0.157 0.000 0.642 75 G HN 0.489 nan 8.290 nan 0.000 0.536 76 V N 1.443 121.426 119.914 0.116 0.000 2.225 76 V HA 0.272 4.392 4.120 0.000 0.000 0.264 76 V C -0.718 175.338 176.094 -0.063 0.000 1.067 76 V CA -0.491 61.827 62.300 0.029 0.000 0.903 76 V CB 1.385 33.227 31.823 0.031 0.000 1.136 76 V HN 0.063 nan 8.190 nan 0.000 0.456 77 P HA -0.195 nan 4.420 nan 0.000 0.216 77 P C 1.622 178.697 177.300 -0.374 0.000 1.150 77 P CA 1.112 63.831 63.100 -0.636 0.000 0.837 77 P CB 0.266 31.716 31.700 -0.417 0.000 0.786 78 E N -0.693 119.392 120.200 -0.192 0.000 2.409 78 E HA -0.159 4.192 4.350 0.000 0.000 0.198 78 E C 0.476 177.017 176.600 -0.099 0.000 1.024 78 E CA 0.757 57.081 56.400 -0.128 0.000 0.861 78 E CB -1.019 28.631 29.700 -0.084 0.000 0.788 78 E HN 0.118 nan 8.360 nan 0.000 0.521 79 N N 2.446 121.093 118.700 -0.089 0.000 3.298 79 N HA -0.017 4.724 4.740 0.000 0.000 0.292 79 N C -0.585 174.901 175.510 -0.041 0.000 1.271 79 N CA -0.137 52.883 53.050 -0.049 0.000 1.184 79 N CB 0.010 38.484 38.487 -0.020 0.000 1.452 79 N HN 0.042 nan 8.380 nan 0.000 0.534 80 Q N 1.011 120.777 119.800 -0.057 0.000 2.315 80 Q HA -0.003 4.337 4.340 0.000 0.000 0.289 80 Q C 0.123 176.102 176.000 -0.035 0.000 1.044 80 Q CA 0.196 55.972 55.803 -0.044 0.000 0.920 80 Q CB 1.134 29.839 28.738 -0.055 0.000 1.214 80 Q HN 0.376 nan 8.270 nan 0.000 0.392 81 L N 1.739 122.942 121.223 -0.034 0.000 3.202 81 L HA 0.271 4.611 4.340 0.000 0.000 0.278 81 L C 0.702 177.571 176.870 -0.002 0.000 1.268 81 L CA 0.783 55.605 54.840 -0.030 0.000 1.034 81 L CB -0.084 41.944 42.059 -0.053 0.000 1.407 81 L HN 0.885 nan 8.230 nan 0.000 0.581 82 G N 0.447 109.256 108.800 0.014 0.000 2.741 82 G HA2 -0.065 3.895 3.960 0.000 0.000 0.222 82 G HA3 -0.065 3.895 3.960 0.000 0.000 0.222 82 G C -0.884 174.041 174.900 0.042 0.000 1.364 82 G CA -0.141 44.993 45.100 0.058 0.000 0.866 82 G HN 0.421 nan 8.290 nan 0.000 0.555 83 L N -2.886 118.357 121.223 0.033 0.000 2.359 83 L HA 0.878 5.218 4.340 0.000 0.000 0.256 83 L C 0.133 177.057 176.870 0.089 0.000 1.026 83 L CA -1.469 53.381 54.840 0.018 0.000 0.828 83 L CB 1.465 43.443 42.059 -0.135 0.000 1.406 83 L HN 0.736 nan 8.230 nan 0.000 0.413 84 I N 1.822 122.487 120.570 0.158 0.000 2.352 84 I HA 0.226 4.396 4.170 0.000 0.000 0.290 84 I C -0.155 176.055 176.117 0.155 0.000 1.036 84 I CA -0.113 61.290 61.300 0.172 0.000 1.336 84 I CB 0.789 38.918 38.000 0.214 0.000 1.407 84 I HN 0.608 nan 8.210 nan 0.000 0.497 85 N N 7.132 125.933 118.700 0.167 0.000 2.868 85 N HA 0.216 4.956 4.740 0.000 0.000 0.252 85 N C 0.959 176.565 175.510 0.161 0.000 1.130 85 N CA -0.059 53.106 53.050 0.193 0.000 1.026 85 N CB 0.731 39.433 38.487 0.360 0.000 1.335 85 N HN 0.573 nan 8.380 nan 0.000 0.516 86 L N 1.815 123.096 121.223 0.098 0.000 2.093 86 L HA -0.182 4.158 4.340 0.000 0.000 0.208 86 L C 2.266 179.169 176.870 0.055 0.000 1.085 86 L CA 0.973 55.862 54.840 0.081 0.000 0.755 86 L CB -0.291 41.795 42.059 0.046 0.000 0.904 86 L HN 0.476 nan 8.230 nan 0.000 0.435 87 K N 0.260 120.581 120.400 -0.131 0.000 2.362 87 K HA -0.138 4.183 4.320 0.000 0.000 0.202 87 K C 0.389 176.734 176.600 -0.426 0.000 1.045 87 K CA 1.066 57.139 56.287 -0.356 0.000 0.936 87 K CB -0.309 31.793 32.500 -0.662 0.000 0.747 87 K HN 0.172 nan 8.250 nan 0.000 0.467 91 P HA 0.543 nan 4.420 nan 0.000 0.282 91 P C -1.041 175.878 177.300 -0.635 0.000 1.249 91 P CA -0.119 62.255 63.100 -1.210 0.000 0.806 91 P CB 1.567 32.211 31.700 -1.760 0.000 0.984 92 I N -0.751 119.537 120.570 -0.470 0.000 3.206 92 I HA 0.623 4.793 4.170 0.000 0.000 0.313 92 I C -0.622 175.382 176.117 -0.188 0.000 1.103 92 I CA -1.378 59.739 61.300 -0.305 0.000 0.985 92 I CB 1.455 39.227 38.000 -0.380 0.000 1.240 92 I HN 0.112 nan 8.210 nan 0.000 0.464 93 I N 1.840 122.189 120.570 -0.368 0.000 2.382 93 I HA 0.334 4.504 4.170 0.000 0.000 0.286 93 I C 0.857 176.827 176.117 -0.246 0.000 1.002 93 I CA -0.355 60.813 61.300 -0.218 0.000 1.135 93 I CB 1.683 39.537 38.000 -0.243 0.000 1.288 93 I HN 0.750 nan 8.210 nan 0.000 0.448 94 E N 4.192 124.305 120.200 -0.144 0.000 2.208 94 E HA -0.302 4.048 4.350 0.000 0.000 0.202 94 E C 1.882 178.418 176.600 -0.106 0.000 1.014 94 E CA 1.717 58.044 56.400 -0.121 0.000 0.819 94 E CB 0.012 29.676 29.700 -0.061 0.000 0.735 94 E HN 0.820 nan 8.360 nan 0.000 0.469 95 A N 0.684 123.444 122.820 -0.100 0.000 2.169 95 A HA -0.076 4.244 4.320 0.000 0.000 0.212 95 A C 1.492 179.024 177.584 -0.088 0.000 1.153 95 A CA 0.650 52.651 52.037 -0.060 0.000 0.756 95 A CB 0.262 19.252 19.000 -0.016 0.000 0.813 95 A HN -0.004 nan 8.150 nan 0.000 0.471 96 E N -0.859 119.211 120.200 -0.216 0.000 2.583 96 E HA 0.261 4.611 4.350 0.000 0.000 0.213 96 E C -0.711 175.743 176.600 -0.244 0.000 0.989 96 E CA 0.131 56.374 56.400 -0.263 0.000 0.991 96 E CB 0.809 30.172 29.700 -0.562 0.000 1.040 96 E HN 0.207 nan 8.360 nan 0.000 0.481 97 V N 0.574 120.369 119.914 -0.197 0.000 2.628 97 V HA 0.485 4.605 4.120 0.000 0.000 0.306 97 V C -0.471 175.654 176.094 0.052 0.000 1.045 97 V CA -0.526 61.693 62.300 -0.136 0.000 0.905 97 V CB 2.082 33.725 31.823 -0.299 0.000 0.997 97 V HN 0.019 nan 8.190 nan 0.000 0.436 98 S N 4.782 120.602 115.700 0.200 0.000 2.547 98 S HA 0.627 5.097 4.470 0.000 0.000 0.281 98 S C -1.029 173.734 174.600 0.271 0.000 1.118 98 S CA -0.613 57.718 58.200 0.218 0.000 0.947 98 S CB 1.188 64.459 63.200 0.118 0.000 1.053 98 S HN 0.598 nan 8.310 nan 0.000 0.482 99 L N 4.503 125.782 121.223 0.094 0.000 2.380 99 L HA 0.342 4.682 4.340 0.000 0.000 0.273 99 L C 0.104 176.934 176.870 -0.066 0.000 1.138 99 L CA -0.490 54.226 54.840 -0.207 0.000 0.832 99 L CB 0.575 42.499 42.059 -0.226 0.000 1.124 99 L HN 0.610 nan 8.230 nan 0.000 0.454 100 L N 3.426 124.613 121.223 -0.060 0.000 2.499 100 L HA -0.034 4.306 4.340 0.000 0.000 0.273 100 L C 0.735 177.602 176.870 -0.005 0.000 1.195 100 L CA 0.062 54.907 54.840 0.007 0.000 0.882 100 L CB 0.241 42.317 42.059 0.028 0.000 1.133 100 L HN 0.573 nan 8.230 nan 0.000 0.483 101 D N 4.148 124.555 120.400 0.011 0.000 2.671 101 D HA 0.014 4.654 4.640 0.000 0.000 0.228 101 D C 1.286 177.597 176.300 0.018 0.000 1.102 101 D CA 0.229 54.238 54.000 0.016 0.000 1.044 101 D CB 0.302 41.117 40.800 0.024 0.000 1.113 101 D HN 0.482 nan 8.370 nan 0.000 0.480 102 L N 0.556 121.786 121.223 0.011 0.000 2.191 102 L HA -0.091 4.249 4.340 0.000 0.000 0.212 102 L C 2.207 179.123 176.870 0.077 0.000 1.103 102 L CA 1.174 56.021 54.840 0.011 0.000 0.769 102 L CB -0.139 41.917 42.059 -0.005 0.000 0.908 102 L HN 0.338 nan 8.230 nan 0.000 0.438 103 G N -0.947 107.895 108.800 0.071 0.000 2.598 103 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 103 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 103 G C 0.642 175.576 174.900 0.058 0.000 1.131 103 G CA 0.140 45.285 45.100 0.074 0.000 0.785 103 G HN 0.284 nan 8.290 nan 0.000 0.539 107 N N 1.850 120.580 118.700 0.050 0.000 2.412 107 N HA 0.246 4.986 4.740 0.000 0.000 0.279 107 N C -0.446 175.094 175.510 0.050 0.000 1.287 107 N CA 0.563 53.646 53.050 0.055 0.000 0.948 107 N CB 0.376 38.889 38.487 0.043 0.000 1.255 107 N HN 0.522 nan 8.380 nan 0.000 0.485 108 T N 0.958 115.549 114.554 0.061 0.000 2.901 108 T HA 0.360 4.710 4.350 0.000 0.000 0.293 108 T C -2.095 172.646 174.700 0.068 0.000 1.084 108 T CA -1.716 60.422 62.100 0.062 0.000 1.008 108 T CB 1.835 70.748 68.868 0.076 0.000 1.170 108 T HN 0.054 nan 8.240 nan 0.000 0.509 109 P HA -0.157 nan 4.420 nan 0.000 0.218 109 P C 0.993 178.335 177.300 0.069 0.000 1.154 109 P CA 1.220 64.354 63.100 0.057 0.000 0.872 109 P CB -0.154 31.578 31.700 0.054 0.000 0.790 110 Y N 0.915 121.190 120.300 -0.042 0.000 2.089 110 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 110 Y C 2.589 178.427 175.900 -0.103 0.000 1.139 110 Y CA 1.874 59.928 58.100 -0.078 0.000 1.123 110 Y CB -0.388 38.020 38.460 -0.087 0.000 0.980 110 Y HN -0.244 nan 8.280 nan 0.000 0.493 111 K N 0.953 121.312 120.400 -0.068 0.000 2.160 111 K HA -0.195 4.125 4.320 0.000 0.000 0.206 111 K C 1.021 177.531 176.600 -0.150 0.000 1.047 111 K CA 0.745 56.914 56.287 -0.196 0.000 0.930 111 K CB -0.126 32.369 32.500 -0.009 0.000 0.720 111 K HN 0.257 nan 8.250 nan 0.000 0.450 115 Y N 1.463 121.722 120.300 -0.068 0.000 2.263 115 Y HA -0.040 4.510 4.550 0.000 0.000 0.292 115 Y C 2.518 178.450 175.900 0.055 0.000 1.130 115 Y CA 1.033 59.154 58.100 0.035 0.000 1.179 115 Y CB -0.009 38.456 38.460 0.008 0.000 0.998 115 Y HN -0.017 nan 8.280 nan 0.000 0.532 116 K N 0.520 121.018 120.400 0.163 0.000 2.009 116 K HA -0.226 4.094 4.320 0.000 0.000 0.210 116 K C 1.998 178.684 176.600 0.144 0.000 1.049 116 K CA 1.565 57.922 56.287 0.117 0.000 0.929 116 K CB -0.669 31.862 32.500 0.053 0.000 0.714 116 K HN 0.481 nan 8.250 nan 0.000 0.440 117 Q N 0.443 120.322 119.800 0.132 0.000 2.030 117 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 117 Q C 2.161 178.328 176.000 0.278 0.000 0.986 117 Q CA 1.069 56.995 55.803 0.204 0.000 0.843 117 Q CB -0.219 28.643 28.738 0.207 0.000 0.904 117 Q HN 0.233 nan 8.270 nan 0.000 0.420 118 L N 0.939 122.354 121.223 0.319 0.000 1.997 118 L HA -0.340 4.000 4.340 0.000 0.000 0.216 118 L C 2.543 179.490 176.870 0.127 0.000 1.074 118 L CA 2.306 57.268 54.840 0.204 0.000 0.763 118 L CB -0.661 41.568 42.059 0.282 0.000 0.890 118 L HN 0.453 nan 8.230 nan 0.000 0.434 119 Q N -0.925 118.977 119.800 0.170 0.000 2.061 119 Q HA -0.308 4.032 4.340 0.000 0.000 0.204 119 Q C 2.257 178.325 176.000 0.113 0.000 0.984 119 Q CA 2.366 58.243 55.803 0.123 0.000 0.846 119 Q CB -0.482 28.334 28.738 0.130 0.000 0.902 119 Q HN 0.521 nan 8.270 nan 0.000 0.421 120 F N 0.558 120.521 119.950 0.021 0.000 2.171 120 F HA -0.159 4.368 4.527 0.000 0.000 0.300 120 F C 1.747 177.557 175.800 0.016 0.000 1.090 120 F CA 1.316 59.313 58.000 -0.005 0.000 1.293 120 F CB 0.009 38.977 39.000 -0.053 0.000 1.013 120 F HN 0.091 nan 8.300 nan 0.000 0.486 121 I N 0.079 120.672 120.570 0.039 0.000 2.226 121 I HA -0.289 3.881 4.170 0.000 0.000 0.245 121 I C 2.650 178.659 176.117 -0.179 0.000 1.100 121 I CA 1.410 62.649 61.300 -0.102 0.000 1.374 121 I CB -0.584 37.388 38.000 -0.047 0.000 1.057 121 I HN 0.096 nan 8.210 nan 0.000 0.413 122 R N 1.332 121.766 120.500 -0.111 0.000 2.091 122 R HA -0.167 4.173 4.340 0.000 0.000 0.238 122 R C 2.059 178.281 176.300 -0.130 0.000 1.136 122 R CA 1.705 57.741 56.100 -0.106 0.000 0.959 122 R CB -0.179 30.090 30.300 -0.051 0.000 0.856 122 R HN 0.360 nan 8.270 nan 0.000 0.437 123 A N -0.262 122.468 122.820 -0.150 0.000 2.238 123 A HA 0.071 4.391 4.320 0.000 0.000 0.208 123 A C 0.755 178.206 177.584 -0.222 0.000 1.177 123 A CA 0.364 52.310 52.037 -0.152 0.000 0.804 123 A CB 0.025 18.957 19.000 -0.112 0.000 0.823 123 A HN 0.418 nan 8.150 nan 0.000 0.482 124 N N -0.899 117.617 118.700 -0.306 0.000 2.194 124 N HA 0.043 4.783 4.740 0.000 0.000 0.231 124 N C 0.694 175.993 175.510 -0.351 0.000 1.247 124 N CA 0.385 53.234 53.050 -0.336 0.000 0.884 124 N CB 0.675 38.894 38.487 -0.446 0.000 1.146 124 N HN 0.259 nan 8.380 nan 0.000 0.516 125 S N 1.697 117.237 115.700 -0.267 0.000 2.407 125 S HA -0.231 4.239 4.470 0.000 0.000 0.244 125 S C 1.222 175.684 174.600 -0.231 0.000 1.077 125 S CA 1.694 59.755 58.200 -0.233 0.000 1.159 125 S CB -0.228 62.880 63.200 -0.154 0.000 1.045 125 S HN 0.356 nan 8.310 nan 0.000 0.438 126 D N 0.779 121.072 120.400 -0.178 0.000 2.087 126 D HA -0.052 4.589 4.640 0.000 0.000 0.192 126 D C 2.026 178.233 176.300 -0.155 0.000 0.993 126 D CA 1.147 55.064 54.000 -0.138 0.000 0.828 126 D CB -0.378 40.366 40.800 -0.095 0.000 0.968 126 D HN 0.342 nan 8.370 nan 0.000 0.448 127 K N 0.086 120.389 120.400 -0.162 0.000 2.089 127 K HA -0.166 4.154 4.320 0.000 0.000 0.210 127 K C 2.228 178.681 176.600 -0.244 0.000 1.048 127 K CA 0.973 57.183 56.287 -0.127 0.000 0.926 127 K CB -0.212 32.282 32.500 -0.010 0.000 0.714 127 K HN 0.182 nan 8.250 nan 0.000 0.448 128 I N 0.372 120.654 120.570 -0.481 0.000 2.113 128 I HA -0.310 3.860 4.170 0.000 0.000 0.238 128 I C 2.475 178.448 176.117 -0.241 0.000 1.070 128 I CA 1.327 62.331 61.300 -0.493 0.000 1.332 128 I CB -0.480 37.171 38.000 -0.583 0.000 1.044 128 I HN 0.201 nan 8.210 nan 0.000 0.402 129 A N -0.156 122.545 122.820 -0.198 0.000 1.908 129 A HA -0.282 4.038 4.320 0.000 0.000 0.218 129 A C 2.494 180.009 177.584 -0.115 0.000 1.181 129 A CA 2.424 54.379 52.037 -0.137 0.000 0.627 129 A CB -0.931 18.001 19.000 -0.114 0.000 0.818 129 A HN 0.442 nan 8.150 nan 0.000 0.445 130 S N -0.780 114.858 115.700 -0.104 0.000 2.368 130 S HA -0.190 4.281 4.470 0.000 0.000 0.225 130 S C 2.122 176.685 174.600 -0.061 0.000 1.030 130 S CA 1.758 59.915 58.200 -0.071 0.000 0.999 130 S CB -0.304 62.864 63.200 -0.053 0.000 0.844 130 S HN 0.565 nan 8.310 nan 0.000 0.459 131 K N 0.517 120.882 120.400 -0.058 0.000 2.057 131 K HA -0.002 4.318 4.320 0.000 0.000 0.206 131 K C 2.454 179.018 176.600 -0.060 0.000 1.050 131 K CA 1.424 57.697 56.287 -0.024 0.000 0.935 131 K CB -0.373 32.145 32.500 0.029 0.000 0.715 131 K HN 0.386 nan 8.250 nan 0.000 0.439 132 S N 1.395 117.033 115.700 -0.104 0.000 2.356 132 S HA -0.186 4.284 4.470 0.000 0.000 0.223 132 S C 1.614 176.085 174.600 -0.215 0.000 1.032 132 S CA 1.677 59.775 58.200 -0.171 0.000 1.005 132 S CB -0.406 62.680 63.200 -0.191 0.000 0.867 132 S HN 0.375 nan 8.310 nan 0.000 0.449 133 D N 1.314 121.616 120.400 -0.163 0.000 2.103 133 D HA -0.145 4.496 4.640 0.000 0.000 0.190 133 D C 1.938 178.169 176.300 -0.115 0.000 0.997 133 D CA 2.132 56.047 54.000 -0.142 0.000 0.833 133 D CB -0.597 40.148 40.800 -0.093 0.000 0.961 133 D HN 0.309 nan 8.370 nan 0.000 0.447 134 T N 0.246 114.755 114.554 -0.075 0.000 2.720 134 T HA -0.161 4.189 4.350 0.000 0.000 0.268 134 T C 1.822 176.501 174.700 -0.036 0.000 1.037 134 T CA 1.194 63.268 62.100 -0.044 0.000 1.144 134 T CB -0.491 68.363 68.868 -0.024 0.000 0.864 134 T HN 0.136 nan 8.240 nan 0.000 0.444 135 L N 1.474 122.670 121.223 -0.046 0.000 2.012 135 L HA -0.050 4.290 4.340 0.000 0.000 0.210 135 L C 2.489 179.388 176.870 0.050 0.000 1.073 135 L CA 1.857 56.699 54.840 0.004 0.000 0.748 135 L CB -0.609 41.453 42.059 0.004 0.000 0.891 135 L HN 0.090 nan 8.230 nan 0.000 0.431 136 R N -0.676 119.754 120.500 -0.116 0.000 2.070 136 R HA -0.193 4.147 4.340 0.000 0.000 0.233 136 R C 2.137 178.447 176.300 0.015 0.000 1.137 136 R CA 1.781 57.789 56.100 -0.154 0.000 0.945 136 R CB -0.308 29.695 30.300 -0.494 0.000 0.845 136 R HN 0.442 nan 8.270 nan 0.000 0.430 137 N N 0.818 119.502 118.700 -0.028 0.000 2.037 137 N HA -0.229 4.512 4.740 0.000 0.000 0.196 137 N C 1.792 177.321 175.510 0.031 0.000 1.034 137 N CA 1.725 54.777 53.050 0.004 0.000 0.861 137 N CB -0.511 37.970 38.487 -0.010 0.000 1.039 137 N HN 0.234 nan 8.380 nan 0.000 0.427 138 L N 0.220 121.462 121.223 0.031 0.000 1.989 138 L HA -0.148 4.192 4.340 0.000 0.000 0.211 138 L C 2.259 179.159 176.870 0.050 0.000 1.071 138 L CA 1.143 56.002 54.840 0.033 0.000 0.749 138 L CB -0.825 41.248 42.059 0.024 0.000 0.890 138 L HN 0.038 nan 8.230 nan 0.000 0.431 139 V N 0.482 120.452 119.914 0.095 0.000 2.278 139 V HA -0.339 3.782 4.120 0.000 0.000 0.251 139 V C 2.531 178.677 176.094 0.088 0.000 1.062 139 V CA 1.919 64.278 62.300 0.098 0.000 1.038 139 V CB -0.457 31.506 31.823 0.233 0.000 0.646 139 V HN 0.356 nan 8.190 nan 0.000 0.447 140 L N -0.782 120.517 121.223 0.127 0.000 2.017 140 L HA -0.245 4.095 4.340 0.000 0.000 0.208 140 L C 2.621 179.523 176.870 0.054 0.000 1.073 140 L CA 1.699 56.596 54.840 0.094 0.000 0.745 140 L CB -0.718 41.397 42.059 0.093 0.000 0.894 140 L HN 0.358 nan 8.230 nan 0.000 0.432 141 Q N -0.008 119.817 119.800 0.043 0.000 2.364 141 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 141 Q C 1.326 177.338 176.000 0.020 0.000 0.977 141 Q CA 0.823 56.642 55.803 0.027 0.000 0.885 141 Q CB -0.062 28.689 28.738 0.021 0.000 0.941 141 Q HN 0.699 nan 8.270 nan 0.000 0.464 142 G N 0.995 109.806 108.800 0.018 0.000 2.132 142 G HA2 -0.243 3.717 3.960 0.000 0.000 0.228 142 G HA3 -0.243 3.717 3.960 0.000 0.000 0.228 142 G C -0.166 174.734 174.900 0.002 0.000 1.000 142 G CA 0.195 45.299 45.100 0.007 0.000 0.693 142 G HN 0.206 nan 8.290 nan 0.000 0.515 146 G N 0.478 109.231 108.800 -0.079 0.000 2.148 146 G HA2 -0.315 3.646 3.960 0.000 0.000 0.254 146 G HA3 -0.315 3.646 3.960 0.000 0.000 0.254 146 G C 0.267 175.108 174.900 -0.098 0.000 0.981 146 G CA 1.121 46.184 45.100 -0.062 0.000 0.670 146 G HN 1.026 nan 8.290 nan 0.000 0.528 147 T N -2.878 111.570 114.554 -0.176 0.000 2.893 147 T HA 0.631 4.982 4.350 0.000 0.000 0.279 147 T C 1.019 175.585 174.700 -0.223 0.000 0.991 147 T CA -0.131 61.792 62.100 -0.295 0.000 0.950 147 T CB 1.621 70.235 68.868 -0.425 0.000 1.223 147 T HN 0.582 nan 8.240 nan 0.000 0.585 148 C N 1.687 120.813 119.300 -0.290 0.000 2.656 148 C HA 0.353 4.813 4.460 0.000 0.000 0.391 148 C C 1.130 175.819 174.990 -0.500 0.000 1.300 148 C CA -0.206 58.696 59.018 -0.193 0.000 2.302 148 C CB -0.520 27.227 27.740 0.010 0.000 2.655 148 C HN 0.938 nan 8.230 nan 0.000 0.656 149 N N 1.916 120.483 118.700 -0.221 0.000 2.968 149 N HA 0.146 4.886 4.740 0.000 0.000 0.271 149 N C 0.633 176.115 175.510 -0.047 0.000 1.174 149 N CA -0.121 52.825 53.050 -0.172 0.000 1.096 149 N CB -0.246 38.210 38.487 -0.051 0.000 1.403 149 N HN 0.469 nan 8.380 nan 0.000 0.522 150 F N 0.750 120.722 119.950 0.036 0.000 2.043 150 F HA -0.225 4.302 4.527 0.000 0.000 0.297 150 F C 2.642 178.456 175.800 0.024 0.000 1.121 150 F CA 0.906 58.938 58.000 0.053 0.000 1.199 150 F CB -1.182 37.831 39.000 0.021 0.000 0.968 150 F HN 0.360 nan 8.300 nan 0.000 0.478 151 S N 0.195 116.018 115.700 0.205 0.000 2.359 151 S HA -0.192 4.278 4.470 0.000 0.000 0.223 151 S C 2.210 176.853 174.600 0.071 0.000 1.039 151 S CA 1.327 59.599 58.200 0.121 0.000 1.042 151 S CB -0.610 62.643 63.200 0.087 0.000 0.915 151 S HN 0.340 nan 8.310 nan 0.000 0.439 152 L N 0.719 121.968 121.223 0.043 0.000 2.056 152 L HA -0.023 4.317 4.340 0.000 0.000 0.207 152 L C 2.276 179.119 176.870 -0.046 0.000 1.078 152 L CA 1.502 56.343 54.840 0.001 0.000 0.749 152 L CB -0.618 41.449 42.059 0.015 0.000 0.901 152 L HN 0.409 nan 8.230 nan 0.000 0.433 153 L N -0.089 121.129 121.223 -0.008 0.000 2.017 153 L HA -0.261 4.079 4.340 0.000 0.000 0.208 153 L C 2.540 179.424 176.870 0.023 0.000 1.073 153 L CA 1.486 56.303 54.840 -0.038 0.000 0.745 153 L CB -0.417 41.647 42.059 0.007 0.000 0.894 153 L HN 0.297 nan 8.230 nan 0.000 0.432 154 E N -0.425 119.783 120.200 0.013 0.000 2.118 154 E HA -0.296 4.055 4.350 0.000 0.000 0.195 154 E C 2.003 178.725 176.600 0.203 0.000 0.992 154 E CA 1.417 57.829 56.400 0.019 0.000 0.804 154 E CB 0.002 29.584 29.700 -0.195 0.000 0.741 154 E HN 0.391 nan 8.360 nan 0.000 0.458 155 E N 1.197 121.440 120.200 0.072 0.000 2.047 155 E HA -0.172 4.178 4.350 0.000 0.000 0.191 155 E C 1.617 178.180 176.600 -0.062 0.000 0.987 155 E CA 1.394 57.804 56.400 0.017 0.000 0.799 155 E CB 0.178 29.871 29.700 -0.012 0.000 0.752 155 E HN -0.067 nan 8.360 nan 0.000 0.449 156 K N -0.245 120.056 120.400 -0.166 0.000 2.323 156 K HA -0.020 4.300 4.320 0.000 0.000 0.197 156 K C 2.186 178.723 176.600 -0.105 0.000 1.043 156 K CA 0.956 57.038 56.287 -0.342 0.000 0.997 156 K CB -0.574 31.249 32.500 -1.128 0.000 0.807 156 K HN 0.455 nan 8.250 nan 0.000 0.497 157 Y N 0.964 121.207 120.300 -0.094 0.000 2.224 157 Y HA -0.075 4.475 4.550 0.000 0.000 0.289 157 Y C 1.794 177.899 175.900 0.342 0.000 1.146 157 Y CA 1.016 59.185 58.100 0.116 0.000 1.182 157 Y CB -0.528 37.959 38.460 0.045 0.000 0.983 157 Y HN -0.142 nan 8.280 nan 0.000 0.524 158 R N 0.353 120.548 120.500 -0.509 0.000 2.189 158 R HA -0.090 4.250 4.340 0.000 0.000 0.223 158 R C 0.425 176.718 176.300 -0.012 0.000 1.092 158 R CA 1.110 57.030 56.100 -0.301 0.000 0.989 158 R CB -0.326 29.709 30.300 -0.442 0.000 0.876 158 R HN 0.370 nan 8.270 nan 0.000 0.457 159 D N 0.407 120.837 120.400 0.049 0.000 2.346 159 D HA -0.063 4.577 4.640 0.000 0.000 0.248 159 D C 0.864 177.166 176.300 0.005 0.000 1.173 159 D CA 0.167 54.203 54.000 0.060 0.000 0.878 159 D CB -0.331 40.526 40.800 0.096 0.000 0.919 159 D HN 0.173 nan 8.370 nan 0.000 0.513 160 F N 0.864 120.743 119.950 -0.118 0.000 2.075 160 F HA -0.062 4.465 4.527 0.000 0.000 0.297 160 F C 2.160 177.742 175.800 -0.363 0.000 1.113 160 F CA 1.354 59.058 58.000 -0.493 0.000 1.218 160 F CB -0.033 38.987 39.000 0.033 0.000 0.984 160 F HN 0.056 nan 8.300 nan 0.000 0.472 161 G N 1.049 109.592 108.800 -0.429 0.000 3.135 161 G HA2 0.079 4.039 3.960 0.000 0.000 0.208 161 G HA3 0.079 4.039 3.960 0.000 0.000 0.208 161 G C -0.133 174.560 174.900 -0.345 0.000 1.212 161 G CA 0.089 44.900 45.100 -0.482 0.000 0.928 161 G HN 0.295 nan 8.290 nan 0.000 0.500 162 K N 0.000 120.197 120.400 -0.339 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 162 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543