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 1oun_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDKPIWEQIG SSFIQHYYQL FDNDRTQLGA IYIDASCLTW EGQQFQGKAA DATA SEQUENCE IVEKLSSLPF QKIQHSITAQ DHQPTPDSCI ISMVVGQLKA DEDPIMGFHQ DATA SEQUENCE MFLLKNINDA WVCTNDMFRL ALHNF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.868 174.900 -0.053 0.000 0.946 2 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 3 D N -0.623 119.740 120.400 -0.062 0.000 5.044 3 D HA -0.094 4.547 4.640 0.000 0.000 0.154 3 D C 0.146 176.386 176.300 -0.100 0.000 0.585 3 D CA 0.453 54.413 54.000 -0.066 0.000 1.197 3 D CB -0.655 40.113 40.800 -0.053 0.000 0.879 3 D HN 0.214 nan 8.370 nan 0.000 0.576 4 K N 1.740 122.062 120.400 -0.129 0.000 2.227 4 K HA 0.518 4.838 4.320 0.000 0.000 0.280 4 K C -2.504 173.905 176.600 -0.318 0.000 1.041 4 K CA -1.460 54.712 56.287 -0.192 0.000 0.905 4 K CB 1.441 33.844 32.500 -0.161 0.000 1.068 4 K HN 0.062 nan 8.250 nan 0.000 0.470 5 P HA -0.057 nan 4.420 nan 0.000 0.269 5 P C 0.800 177.588 177.300 -0.854 0.000 1.215 5 P CA -0.171 62.387 63.100 -0.903 0.000 0.780 5 P CB 0.584 31.252 31.700 -1.720 0.000 0.898 6 I N 1.645 121.790 120.570 -0.707 0.000 2.208 6 I HA -0.228 3.942 4.170 0.000 0.000 0.245 6 I C 1.590 177.496 176.117 -0.352 0.000 1.097 6 I CA 1.782 62.854 61.300 -0.380 0.000 1.363 6 I CB -0.333 37.578 38.000 -0.150 0.000 1.051 6 I HN 0.497 nan 8.210 nan 0.000 0.413 7 W N 1.217 122.419 121.300 -0.164 0.000 2.374 7 W HA -0.124 4.536 4.660 0.000 0.000 0.288 7 W C 1.999 178.354 176.519 -0.273 0.000 1.218 7 W CA 0.730 57.932 57.345 -0.238 0.000 1.245 7 W CB -1.111 28.262 29.460 -0.144 0.000 1.126 7 W HN -0.007 nan 8.180 nan 0.000 0.545 8 E N 1.210 121.149 120.200 -0.434 0.000 2.047 8 E HA -0.202 4.148 4.350 0.000 0.000 0.191 8 E C 2.173 178.560 176.600 -0.356 0.000 0.987 8 E CA 1.856 58.066 56.400 -0.318 0.000 0.799 8 E CB -0.659 28.871 29.700 -0.283 0.000 0.752 8 E HN 0.604 nan 8.360 nan 0.000 0.449 9 Q N 0.096 119.706 119.800 -0.316 0.000 2.030 9 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 9 Q C 2.217 178.073 176.000 -0.240 0.000 0.986 9 Q CA 1.129 56.790 55.803 -0.236 0.000 0.843 9 Q CB -0.153 28.467 28.738 -0.197 0.000 0.904 9 Q HN 0.222 nan 8.270 nan 0.000 0.420 10 I N 0.889 121.279 120.570 -0.299 0.000 2.179 10 I HA -0.140 4.030 4.170 0.000 0.000 0.242 10 I C 2.417 178.352 176.117 -0.304 0.000 1.088 10 I CA 1.629 62.721 61.300 -0.348 0.000 1.357 10 I CB -1.906 35.691 38.000 -0.671 0.000 1.051 10 I HN 0.264 nan 8.210 nan 0.000 0.409 11 G N 0.023 108.582 108.800 -0.401 0.000 2.459 11 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 11 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 11 G C 1.869 176.604 174.900 -0.274 0.000 1.183 11 G CA 1.193 46.052 45.100 -0.401 0.000 0.776 11 G HN 0.389 nan 8.290 nan 0.000 0.552 12 S N 0.777 116.210 115.700 -0.444 0.000 2.359 12 S HA -0.187 4.284 4.470 0.000 0.000 0.224 12 S C 2.823 177.424 174.600 0.001 0.000 1.035 12 S CA 1.990 60.130 58.200 -0.099 0.000 1.018 12 S CB -0.378 62.773 63.200 -0.082 0.000 0.876 12 S HN 0.681 nan 8.310 nan 0.000 0.448 13 S N 0.866 116.543 115.700 -0.038 0.000 2.402 13 S HA -0.073 4.397 4.470 0.000 0.000 0.229 13 S C 1.663 176.287 174.600 0.040 0.000 1.021 13 S CA 0.845 59.046 58.200 0.003 0.000 0.974 13 S CB -0.757 62.429 63.200 -0.023 0.000 0.800 13 S HN 0.503 nan 8.310 nan 0.000 0.484 14 F N 2.427 122.324 119.950 -0.089 0.000 2.075 14 F HA -0.028 4.499 4.527 0.000 0.000 0.297 14 F C 1.914 177.652 175.800 -0.103 0.000 1.113 14 F CA 1.129 59.074 58.000 -0.091 0.000 1.218 14 F CB -0.413 38.475 39.000 -0.186 0.000 0.984 14 F HN 0.088 nan 8.300 nan 0.000 0.472 15 I N 0.932 121.500 120.570 -0.004 0.000 2.151 15 I HA -0.338 3.832 4.170 0.000 0.000 0.243 15 I C 2.546 178.660 176.117 -0.005 0.000 1.080 15 I CA 1.557 62.833 61.300 -0.041 0.000 1.339 15 I CB -1.596 36.574 38.000 0.284 0.000 1.039 15 I HN 0.384 nan 8.210 nan 0.000 0.409 16 Q N -0.568 119.273 119.800 0.067 0.000 2.084 16 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 16 Q C 2.482 178.497 176.000 0.025 0.000 0.978 16 Q CA 1.583 57.447 55.803 0.102 0.000 0.844 16 Q CB -0.257 28.536 28.738 0.092 0.000 0.898 16 Q HN 0.605 nan 8.270 nan 0.000 0.426 17 H N -0.815 118.157 119.070 -0.164 0.000 2.357 17 H HA -0.186 4.370 4.556 0.000 0.000 0.301 17 H C 1.870 177.027 175.328 -0.284 0.000 1.082 17 H CA 1.655 57.578 56.048 -0.208 0.000 1.342 17 H CB -0.158 29.462 29.762 -0.236 0.000 1.389 17 H HN 0.414 nan 8.280 nan 0.000 0.511 18 Y N 0.903 120.742 120.300 -0.769 0.000 2.145 18 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 18 Y C 1.959 177.551 175.900 -0.514 0.000 1.145 18 Y CA 2.010 59.616 58.100 -0.823 0.000 1.148 18 Y CB -0.721 37.058 38.460 -1.136 0.000 0.981 18 Y HN 0.142 nan 8.280 nan 0.000 0.507 19 Y N 0.197 120.448 120.300 -0.083 0.000 2.293 19 Y HA -0.217 4.334 4.550 0.000 0.000 0.291 19 Y C 2.408 178.228 175.900 -0.134 0.000 1.137 19 Y CA 1.388 59.390 58.100 -0.163 0.000 1.202 19 Y CB -0.761 37.622 38.460 -0.129 0.000 0.990 19 Y HN 0.201 nan 8.280 nan 0.000 0.537 20 Q N -0.491 119.288 119.800 -0.034 0.000 2.079 20 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 20 Q C 2.247 178.174 176.000 -0.121 0.000 0.974 20 Q CA 0.998 56.773 55.803 -0.047 0.000 0.840 20 Q CB -0.730 27.980 28.738 -0.046 0.000 0.898 20 Q HN 0.336 nan 8.270 nan 0.000 0.430 21 L N -0.735 120.312 121.223 -0.294 0.000 2.017 21 L HA -0.111 4.230 4.340 0.000 0.000 0.208 21 L C 1.969 178.699 176.870 -0.233 0.000 1.073 21 L CA 1.506 56.156 54.840 -0.317 0.000 0.745 21 L CB -0.911 40.845 42.059 -0.505 0.000 0.894 21 L HN 0.180 nan 8.230 nan 0.000 0.432 22 F N 0.898 120.607 119.950 -0.401 0.000 2.091 22 F HA -0.279 4.248 4.527 0.000 0.000 0.299 22 F C 2.191 177.952 175.800 -0.066 0.000 1.103 22 F CA 1.943 59.766 58.000 -0.295 0.000 1.228 22 F CB -0.350 38.406 39.000 -0.407 0.000 0.984 22 F HN 0.229 nan 8.300 nan 0.000 0.477 23 D N -0.904 119.662 120.400 0.275 0.000 2.317 23 D HA -0.079 4.561 4.640 0.000 0.000 0.211 23 D C 1.551 177.913 176.300 0.104 0.000 0.966 23 D CA 0.869 55.011 54.000 0.237 0.000 0.876 23 D CB -0.298 40.636 40.800 0.224 0.000 0.927 23 D HN 0.507 nan 8.370 nan 0.000 0.519 24 N N -0.461 118.256 118.700 0.029 0.000 2.516 24 N HA -0.024 4.716 4.740 0.000 0.000 0.197 24 N C -0.346 175.141 175.510 -0.038 0.000 1.064 24 N CA 0.166 53.214 53.050 -0.003 0.000 0.866 24 N CB 1.282 39.765 38.487 -0.007 0.000 1.255 24 N HN -0.038 nan 8.380 nan 0.000 0.447 25 D N 0.471 120.820 120.400 -0.086 0.000 2.474 25 D HA 0.078 4.718 4.640 0.000 0.000 0.234 25 D C 0.489 176.674 176.300 -0.192 0.000 1.323 25 D CA -0.326 53.606 54.000 -0.114 0.000 0.915 25 D CB 0.514 41.264 40.800 -0.083 0.000 1.487 25 D HN 0.061 nan 8.370 nan 0.000 0.524 26 R N 0.719 121.062 120.500 -0.262 0.000 2.293 26 R HA -0.083 4.257 4.340 0.000 0.000 0.219 26 R C 1.411 177.530 176.300 -0.302 0.000 1.091 26 R CA 1.542 57.389 56.100 -0.420 0.000 1.004 26 R CB -0.813 29.070 30.300 -0.695 0.000 0.865 26 R HN 0.351 nan 8.270 nan 0.000 0.469 27 T N -1.585 112.848 114.554 -0.201 0.000 3.035 27 T HA -0.062 4.288 4.350 0.000 0.000 0.268 27 T C 1.610 176.241 174.700 -0.116 0.000 1.109 27 T CA 0.682 62.695 62.100 -0.146 0.000 1.119 27 T CB 0.030 68.833 68.868 -0.107 0.000 0.900 27 T HN 0.407 nan 8.240 nan 0.000 0.503 28 Q N -0.110 119.612 119.800 -0.131 0.000 2.403 28 Q HA 0.247 4.587 4.340 0.000 0.000 0.203 28 Q C 1.540 177.479 176.000 -0.102 0.000 0.932 28 Q CA -0.139 55.604 55.803 -0.099 0.000 0.945 28 Q CB -0.098 28.581 28.738 -0.098 0.000 1.045 28 Q HN 0.314 nan 8.270 nan 0.000 0.511 29 L N 0.408 121.545 121.223 -0.142 0.000 2.265 29 L HA -0.070 4.270 4.340 0.000 0.000 0.215 29 L C 2.156 179.069 176.870 0.072 0.000 1.117 29 L CA 1.572 56.348 54.840 -0.106 0.000 0.782 29 L CB -1.133 40.832 42.059 -0.157 0.000 0.914 29 L HN 0.260 nan 8.230 nan 0.000 0.441 30 G N -1.267 107.588 108.800 0.092 0.000 2.479 30 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 30 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 30 G C 1.684 176.671 174.900 0.144 0.000 1.115 30 G CA 0.759 45.965 45.100 0.176 0.000 0.757 30 G HN 0.512 nan 8.290 nan 0.000 0.560 31 A N 1.153 124.014 122.820 0.069 0.000 2.019 31 A HA 0.009 4.329 4.320 0.000 0.000 0.219 31 A C 2.282 179.906 177.584 0.068 0.000 1.164 31 A CA 1.489 53.564 52.037 0.063 0.000 0.644 31 A CB -0.336 18.695 19.000 0.051 0.000 0.805 31 A HN 0.841 nan 8.150 nan 0.000 0.449 32 I N -5.087 115.485 120.570 0.004 0.000 3.793 32 I HA 0.271 4.441 4.170 0.000 0.000 0.315 32 I C 0.121 176.185 176.117 -0.089 0.000 1.275 32 I CA -0.175 61.114 61.300 -0.018 0.000 1.214 32 I CB -0.137 37.849 38.000 -0.023 0.000 1.018 32 I HN 0.123 nan 8.210 nan 0.000 0.439 33 Y N 1.817 122.223 120.300 0.176 0.000 2.602 33 Y HA 0.727 5.277 4.550 0.000 0.000 0.330 33 Y C 0.345 176.308 175.900 0.105 0.000 1.114 33 Y CA -1.601 56.590 58.100 0.152 0.000 1.182 33 Y CB 1.194 39.738 38.460 0.140 0.000 1.305 33 Y HN -0.010 nan 8.280 nan 0.000 0.502 34 I N -2.758 117.989 120.570 0.295 0.000 3.294 34 I HA 0.506 4.676 4.170 0.000 0.000 0.311 34 I C 0.155 176.355 176.117 0.139 0.000 1.111 34 I CA -0.869 60.533 61.300 0.170 0.000 0.976 34 I CB 1.980 40.053 38.000 0.121 0.000 1.260 34 I HN 0.473 nan 8.210 nan 0.000 0.474 35 D N 1.518 121.973 120.400 0.092 0.000 2.144 35 D HA -0.084 4.556 4.640 0.000 0.000 0.200 35 D C 1.761 178.101 176.300 0.067 0.000 0.978 35 D CA 1.736 55.778 54.000 0.069 0.000 0.833 35 D CB 0.227 41.057 40.800 0.050 0.000 0.961 35 D HN 0.703 nan 8.370 nan 0.000 0.470 36 A N 0.769 123.633 122.820 0.073 0.000 2.259 36 A HA 0.112 4.432 4.320 0.000 0.000 0.208 36 A C 0.997 178.635 177.584 0.089 0.000 1.201 36 A CA -0.053 52.025 52.037 0.069 0.000 0.824 36 A CB 0.094 19.131 19.000 0.061 0.000 0.838 36 A HN -0.046 nan 8.150 nan 0.000 0.485 37 S N -0.837 114.931 115.700 0.114 0.000 2.585 37 S HA 0.321 4.791 4.470 0.000 0.000 0.273 37 S C -0.115 174.547 174.600 0.102 0.000 1.339 37 S CA -0.222 58.067 58.200 0.148 0.000 1.028 37 S CB 0.942 64.289 63.200 0.245 0.000 0.906 37 S HN 0.485 nan 8.310 nan 0.000 0.528 38 C N 3.485 122.861 119.300 0.127 0.000 2.455 38 C HA 0.809 5.269 4.460 0.000 0.000 0.320 38 C C -0.868 174.218 174.990 0.161 0.000 1.226 38 C CA -0.703 58.389 59.018 0.124 0.000 1.569 38 C CB 0.340 28.148 27.740 0.113 0.000 2.200 38 C HN 0.827 nan 8.230 nan 0.000 0.491 39 L N 5.080 126.421 121.223 0.197 0.000 2.381 39 L HA 0.697 5.037 4.340 0.000 0.000 0.274 39 L C -0.345 176.765 176.870 0.399 0.000 0.988 39 L CA 0.370 55.378 54.840 0.281 0.000 0.824 39 L CB 2.235 44.420 42.059 0.210 0.000 1.263 39 L HN 0.730 nan 8.230 nan 0.000 0.410 40 T N 4.967 119.747 114.554 0.376 0.000 2.809 40 T HA 0.309 4.659 4.350 0.000 0.000 0.296 40 T C -1.456 173.539 174.700 0.492 0.000 1.015 40 T CA -0.061 62.264 62.100 0.376 0.000 0.954 40 T CB 0.556 69.555 68.868 0.218 0.000 0.950 40 T HN 0.573 nan 8.240 nan 0.000 0.450 41 W N 3.889 125.430 121.300 0.401 0.000 2.362 41 W HA 0.262 4.922 4.660 0.000 0.000 0.316 41 W C -0.435 176.315 176.519 0.385 0.000 1.024 41 W CA -0.576 57.026 57.345 0.428 0.000 1.270 41 W CB 0.602 30.265 29.460 0.338 0.000 1.273 41 W HN 0.649 nan 8.180 nan 0.000 0.424 42 E N 3.338 123.580 120.200 0.070 0.000 2.252 42 E HA -0.210 4.140 4.350 0.000 0.000 0.218 42 E C 1.020 177.711 176.600 0.152 0.000 1.253 42 E CA 1.751 58.193 56.400 0.070 0.000 0.705 42 E CB -1.309 28.487 29.700 0.160 0.000 1.172 42 E HN 1.038 nan 8.360 nan 0.000 0.369 43 G N -0.105 108.776 108.800 0.135 0.000 2.234 43 G HA2 -0.396 3.564 3.960 0.000 0.000 0.260 43 G HA3 -0.396 3.564 3.960 0.000 0.000 0.260 43 G C 0.250 175.225 174.900 0.126 0.000 0.987 43 G CA 0.739 45.907 45.100 0.112 0.000 0.625 43 G HN 0.424 nan 8.290 nan 0.000 0.532 44 Q N 0.455 120.381 119.800 0.211 0.000 2.271 44 Q HA 0.569 4.909 4.340 0.000 0.000 0.258 44 Q C -0.001 176.028 176.000 0.049 0.000 0.936 44 Q CA -0.500 55.368 55.803 0.109 0.000 0.909 44 Q CB 0.741 29.585 28.738 0.178 0.000 1.253 44 Q HN 0.460 nan 8.270 nan 0.000 0.440 45 Q N 3.134 122.821 119.800 -0.189 0.000 2.241 45 Q HA 0.388 4.728 4.340 0.000 0.000 0.254 45 Q C -1.572 174.110 176.000 -0.529 0.000 0.917 45 Q CA -0.404 55.305 55.803 -0.157 0.000 0.919 45 Q CB 0.742 29.452 28.738 -0.047 0.000 1.237 45 Q HN 0.517 nan 8.270 nan 0.000 0.434 46 F N 1.953 121.943 119.950 0.066 0.000 2.518 46 F HA 0.350 4.877 4.527 0.000 0.000 0.323 46 F C -0.234 175.573 175.800 0.013 0.000 1.129 46 F CA -0.735 57.282 58.000 0.029 0.000 0.920 46 F CB 1.875 40.881 39.000 0.009 0.000 1.160 46 F HN 0.375 nan 8.300 nan 0.000 0.440 47 Q N 1.928 121.811 119.800 0.137 0.000 2.293 47 Q HA 0.654 4.994 4.340 0.000 0.000 0.261 47 Q C -0.044 176.000 176.000 0.074 0.000 0.960 47 Q CA -0.879 54.976 55.803 0.088 0.000 0.882 47 Q CB 2.205 30.974 28.738 0.051 0.000 1.275 47 Q HN 0.999 nan 8.270 nan 0.000 0.445 48 G N 1.867 110.699 108.800 0.053 0.000 2.895 48 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 48 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 48 G C 0.172 175.073 174.900 0.002 0.000 1.108 48 G CA -0.093 45.028 45.100 0.036 0.000 0.761 48 G HN 0.741 nan 8.290 nan 0.000 0.611 49 K N 1.240 121.646 120.400 0.011 0.000 2.097 49 K HA -0.176 4.144 4.320 0.000 0.000 0.214 49 K C 2.893 179.476 176.600 -0.028 0.000 1.052 49 K CA 3.135 59.423 56.287 0.001 0.000 0.932 49 K CB -0.295 32.251 32.500 0.076 0.000 0.716 49 K HN 1.287 nan 8.250 nan 0.000 0.455 50 A N 0.650 123.466 122.820 -0.006 0.000 1.845 50 A HA -0.113 4.207 4.320 0.000 0.000 0.215 50 A C 2.384 179.948 177.584 -0.033 0.000 1.195 50 A CA 2.124 54.152 52.037 -0.014 0.000 0.616 50 A CB -1.125 17.876 19.000 0.003 0.000 0.832 50 A HN 0.525 nan 8.150 nan 0.000 0.443 51 A N -0.457 122.361 122.820 -0.003 0.000 1.933 51 A HA -0.057 4.263 4.320 0.000 0.000 0.218 51 A C 2.129 179.662 177.584 -0.085 0.000 1.175 51 A CA 1.512 53.566 52.037 0.029 0.000 0.628 51 A CB -0.610 18.481 19.000 0.152 0.000 0.814 51 A HN 0.507 nan 8.150 nan 0.000 0.444 52 I N -0.464 120.025 120.570 -0.135 0.000 2.179 52 I HA -0.207 3.963 4.170 0.000 0.000 0.242 52 I C 2.283 178.200 176.117 -0.334 0.000 1.088 52 I CA 1.185 62.302 61.300 -0.305 0.000 1.357 52 I CB -0.199 37.540 38.000 -0.436 0.000 1.051 52 I HN 0.162 nan 8.210 nan 0.000 0.409 53 V N 1.017 120.798 119.914 -0.222 0.000 2.427 53 V HA -0.247 3.873 4.120 0.000 0.000 0.248 53 V C 2.499 178.468 176.094 -0.208 0.000 1.051 53 V CA 2.011 64.205 62.300 -0.178 0.000 1.048 53 V CB -0.843 30.929 31.823 -0.085 0.000 0.666 53 V HN 0.569 nan 8.190 nan 0.000 0.456 54 E N 1.317 121.406 120.200 -0.185 0.000 2.077 54 E HA -0.331 4.019 4.350 0.000 0.000 0.193 54 E C 2.197 178.641 176.600 -0.259 0.000 0.989 54 E CA 1.879 58.174 56.400 -0.175 0.000 0.800 54 E CB -0.168 29.466 29.700 -0.110 0.000 0.746 54 E HN 0.474 nan 8.360 nan 0.000 0.452 55 K N 1.237 121.408 120.400 -0.382 0.000 2.009 55 K HA -0.114 4.206 4.320 0.000 0.000 0.210 55 K C 2.294 178.560 176.600 -0.557 0.000 1.049 55 K CA 1.732 57.682 56.287 -0.560 0.000 0.929 55 K CB -0.593 31.267 32.500 -1.068 0.000 0.714 55 K HN 0.298 nan 8.250 nan 0.000 0.440 56 L N 0.170 121.071 121.223 -0.536 0.000 2.217 56 L HA -0.045 4.296 4.340 0.000 0.000 0.211 56 L C 2.243 178.858 176.870 -0.426 0.000 1.107 56 L CA 0.989 55.504 54.840 -0.543 0.000 0.783 56 L CB -0.325 41.437 42.059 -0.495 0.000 0.919 56 L HN 0.116 nan 8.230 nan 0.000 0.442 57 S N -0.462 115.039 115.700 -0.332 0.000 2.436 57 S HA -0.103 4.367 4.470 0.000 0.000 0.228 57 S C 2.099 176.563 174.600 -0.228 0.000 1.014 57 S CA 1.232 59.279 58.200 -0.255 0.000 0.950 57 S CB -0.058 63.025 63.200 -0.194 0.000 0.784 57 S HN 0.586 nan 8.310 nan 0.000 0.504 58 S N 1.073 116.623 115.700 -0.250 0.000 2.561 58 S HA 0.178 4.648 4.470 0.000 0.000 0.225 58 S C 0.525 174.967 174.600 -0.263 0.000 0.977 58 S CA -0.194 57.874 58.200 -0.220 0.000 0.926 58 S CB -0.623 62.463 63.200 -0.191 0.000 0.769 58 S HN 0.339 nan 8.310 nan 0.000 0.533 59 L N 2.276 123.297 121.223 -0.338 0.000 2.514 59 L HA 0.197 4.538 4.340 0.000 0.000 0.280 59 L C -1.359 175.242 176.870 -0.448 0.000 1.223 59 L CA -1.299 53.270 54.840 -0.452 0.000 0.864 59 L CB -0.086 41.683 42.059 -0.484 0.000 1.118 59 L HN 0.120 nan 8.230 nan 0.000 0.494 60 P HA 0.048 nan 4.420 nan 0.000 0.256 60 P C -0.469 176.677 177.300 -0.256 0.000 1.335 60 P CA 0.219 63.114 63.100 -0.342 0.000 0.808 60 P CB -0.136 31.420 31.700 -0.240 0.000 1.305 61 F N -0.299 119.662 119.950 0.020 0.000 2.377 61 F HA 0.381 4.908 4.527 0.000 0.000 0.328 61 F C 1.975 177.785 175.800 0.015 0.000 1.094 61 F CA -0.500 57.519 58.000 0.031 0.000 1.093 61 F CB 0.463 39.496 39.000 0.055 0.000 1.214 61 F HN -0.220 nan 8.300 nan 0.000 0.518 62 Q N 0.350 120.288 119.800 0.229 0.000 2.387 62 Q HA 0.191 4.531 4.340 0.000 0.000 0.212 62 Q C -0.344 175.722 176.000 0.111 0.000 0.925 62 Q CA 0.549 56.425 55.803 0.121 0.000 0.901 62 Q CB 0.603 29.390 28.738 0.081 0.000 1.020 62 Q HN 0.531 nan 8.270 nan 0.000 0.545 63 K N 0.720 121.188 120.400 0.114 0.000 2.471 63 K HA 0.504 4.825 4.320 0.000 0.000 0.252 63 K C -1.491 175.134 176.600 0.040 0.000 0.938 63 K CA -0.412 55.918 56.287 0.072 0.000 0.796 63 K CB 2.649 35.175 32.500 0.043 0.000 1.161 63 K HN -0.048 nan 8.250 nan 0.000 0.425 64 I N 1.928 122.523 120.570 0.042 0.000 2.582 64 I HA 0.258 4.428 4.170 0.000 0.000 0.292 64 I C -1.690 174.421 176.117 -0.010 0.000 1.066 64 I CA -0.162 61.111 61.300 -0.044 0.000 1.053 64 I CB 1.954 39.956 38.000 0.004 0.000 1.241 64 I HN 0.694 nan 8.210 nan 0.000 0.421 65 Q N 5.463 125.197 119.800 -0.110 0.000 2.271 65 Q HA 0.511 4.851 4.340 0.000 0.000 0.268 65 Q C -1.907 174.042 176.000 -0.086 0.000 1.021 65 Q CA -0.636 55.160 55.803 -0.012 0.000 0.802 65 Q CB 1.383 30.127 28.738 0.010 0.000 1.282 65 Q HN 0.772 nan 8.270 nan 0.000 0.431 66 H N 0.769 119.798 119.070 -0.068 0.000 2.502 66 H HA 0.703 5.259 4.556 0.000 0.000 0.338 66 H C -0.771 174.519 175.328 -0.063 0.000 1.155 66 H CA -0.412 55.566 56.048 -0.116 0.000 1.237 66 H CB 2.073 31.610 29.762 -0.376 0.000 1.534 66 H HN 0.658 nan 8.280 nan 0.000 0.523 67 S N 2.059 117.837 115.700 0.129 0.000 2.614 67 S HA 0.473 4.943 4.470 0.000 0.000 0.288 67 S C -1.022 173.604 174.600 0.042 0.000 1.137 67 S CA -0.975 57.263 58.200 0.063 0.000 0.992 67 S CB 0.830 64.053 63.200 0.038 0.000 1.026 67 S HN 0.427 nan 8.310 nan 0.000 0.486 68 I N 3.739 124.315 120.570 0.010 0.000 2.331 68 I HA 0.271 4.441 4.170 0.000 0.000 0.292 68 I C 1.053 177.152 176.117 -0.031 0.000 0.998 68 I CA -0.323 60.969 61.300 -0.013 0.000 1.267 68 I CB 0.870 38.901 38.000 0.052 0.000 1.386 68 I HN 0.798 nan 8.210 nan 0.000 0.476 69 T N 4.618 119.122 114.554 -0.083 0.000 2.983 69 T HA 0.278 4.628 4.350 0.000 0.000 0.250 69 T C 0.655 175.324 174.700 -0.052 0.000 1.037 69 T CA 0.504 62.560 62.100 -0.074 0.000 1.142 69 T CB 0.427 69.225 68.868 -0.117 0.000 0.876 69 T HN 0.756 nan 8.240 nan 0.000 0.455 70 A N 1.365 124.147 122.820 -0.062 0.000 2.589 70 A HA 0.679 4.999 4.320 0.000 0.000 0.296 70 A C -1.727 175.840 177.584 -0.028 0.000 1.062 70 A CA -0.988 51.026 52.037 -0.038 0.000 0.686 70 A CB 1.329 20.296 19.000 -0.055 0.000 1.282 70 A HN 0.296 nan 8.150 nan 0.000 0.404 71 Q N 1.282 121.070 119.800 -0.020 0.000 2.289 71 Q HA 0.707 5.047 4.340 0.000 0.000 0.270 71 Q C -1.945 173.928 176.000 -0.211 0.000 1.038 71 Q CA -0.846 54.912 55.803 -0.075 0.000 0.812 71 Q CB 2.647 31.409 28.738 0.039 0.000 1.300 71 Q HN 0.493 nan 8.270 nan 0.000 0.427 72 D N 1.982 122.169 120.400 -0.355 0.000 2.646 72 D HA 0.440 5.080 4.640 0.000 0.000 0.245 72 D C -0.935 175.059 176.300 -0.510 0.000 1.099 72 D CA -0.344 53.468 54.000 -0.313 0.000 0.849 72 D CB 1.501 42.224 40.800 -0.128 0.000 1.448 72 D HN 0.498 nan 8.370 nan 0.000 0.489 73 H N 0.894 120.027 119.070 0.105 0.000 2.690 73 H HA 0.504 5.060 4.556 0.000 0.000 0.368 73 H C -0.433 174.959 175.328 0.106 0.000 1.150 73 H CA -0.548 55.574 56.048 0.124 0.000 1.174 73 H CB 2.400 32.279 29.762 0.195 0.000 1.684 73 H HN 0.281 nan 8.280 nan 0.000 0.538 74 Q N 1.515 121.357 119.800 0.070 0.000 2.418 74 Q HA 0.336 4.676 4.340 0.000 0.000 0.282 74 Q C -2.885 172.853 176.000 -0.437 0.000 1.044 74 Q CA -2.023 53.629 55.803 -0.251 0.000 0.813 74 Q CB 3.664 32.289 28.738 -0.187 0.000 1.428 74 Q HN 0.378 nan 8.270 nan 0.000 0.402 75 P HA 0.092 nan 4.420 nan 0.000 0.281 75 P C -0.710 176.392 177.300 -0.330 0.000 1.249 75 P CA -0.214 62.523 63.100 -0.605 0.000 0.810 75 P CB 1.178 32.309 31.700 -0.949 0.000 1.008 76 T N -1.404 113.050 114.554 -0.166 0.000 2.948 76 T HA 0.454 4.804 4.350 0.000 0.000 0.285 76 T C -1.851 172.801 174.700 -0.079 0.000 1.019 76 T CA -2.112 59.925 62.100 -0.105 0.000 1.013 76 T CB 0.521 69.361 68.868 -0.046 0.000 1.117 76 T HN 0.088 nan 8.240 nan 0.000 0.533 77 P HA 0.017 nan 4.420 nan 0.000 0.220 77 P C 0.687 177.979 177.300 -0.014 0.000 1.148 77 P CA 0.898 63.975 63.100 -0.039 0.000 0.803 77 P CB 0.024 31.706 31.700 -0.031 0.000 0.782 78 D N -1.114 119.284 120.400 -0.003 0.000 2.325 78 D HA 0.073 4.714 4.640 0.000 0.000 0.234 78 D C 0.154 176.476 176.300 0.035 0.000 1.122 78 D CA 0.226 54.234 54.000 0.014 0.000 0.850 78 D CB -0.079 40.731 40.800 0.016 0.000 0.921 78 D HN -0.048 nan 8.370 nan 0.000 0.513 79 S N -0.685 115.039 115.700 0.039 0.000 3.361 79 S HA -0.171 4.299 4.470 0.000 0.000 0.288 79 S C 0.624 175.327 174.600 0.173 0.000 1.269 79 S CA 0.209 58.464 58.200 0.092 0.000 0.976 79 S CB -1.803 61.456 63.200 0.098 0.000 1.162 79 S HN 0.439 nan 8.310 nan 0.000 0.643 80 C N 0.843 120.218 119.300 0.126 0.000 2.411 80 C HA 0.709 5.169 4.460 0.000 0.000 0.358 80 C C 0.844 175.895 174.990 0.101 0.000 1.349 80 C CA -0.653 58.478 59.018 0.190 0.000 2.326 80 C CB 0.203 28.012 27.740 0.116 0.000 2.166 80 C HN 0.573 nan 8.230 nan 0.000 0.609 81 I N 1.583 122.192 120.570 0.065 0.000 2.406 81 I HA 0.492 4.662 4.170 0.000 0.000 0.290 81 I C -0.460 175.653 176.117 -0.007 0.000 0.999 81 I CA -0.039 61.235 61.300 -0.043 0.000 1.124 81 I CB 1.113 38.997 38.000 -0.193 0.000 1.289 81 I HN 0.496 nan 8.210 nan 0.000 0.441 82 I N 5.016 125.588 120.570 0.003 0.000 2.433 82 I HA 0.487 4.657 4.170 0.000 0.000 0.292 82 I C -0.710 175.454 176.117 0.079 0.000 1.001 82 I CA 0.089 61.409 61.300 0.033 0.000 1.119 82 I CB 1.446 39.446 38.000 0.000 0.000 1.289 82 I HN 0.527 nan 8.210 nan 0.000 0.438 83 S N 8.124 123.899 115.700 0.125 0.000 2.526 83 S HA 0.598 5.069 4.470 0.000 0.000 0.293 83 S C -0.801 173.832 174.600 0.056 0.000 1.092 83 S CA -0.671 57.604 58.200 0.124 0.000 0.980 83 S CB 1.980 65.387 63.200 0.345 0.000 1.048 83 S HN 0.693 nan 8.310 nan 0.000 0.483 84 M N 3.409 122.981 119.600 -0.047 0.000 2.253 84 M HA 0.617 5.097 4.480 0.000 0.000 0.314 84 M C -1.994 174.283 176.300 -0.038 0.000 1.019 84 M CA -0.530 54.731 55.300 -0.064 0.000 0.932 84 M CB 1.026 33.561 32.600 -0.108 0.000 1.606 84 M HN 0.448 nan 8.290 nan 0.000 0.430 85 V N 5.214 125.143 119.914 0.026 0.000 2.555 85 V HA 0.676 4.796 4.120 0.000 0.000 0.302 85 V C -0.766 175.286 176.094 -0.071 0.000 1.038 85 V CA -0.709 61.634 62.300 0.072 0.000 0.887 85 V CB 2.030 34.058 31.823 0.342 0.000 0.991 85 V HN 0.693 nan 8.190 nan 0.000 0.434 86 V N 3.070 122.873 119.914 -0.185 0.000 2.588 86 V HA 1.015 5.135 4.120 0.000 0.000 0.304 86 V C 0.434 176.217 176.094 -0.518 0.000 1.042 86 V CA 0.290 62.378 62.300 -0.353 0.000 0.877 86 V CB 1.405 33.100 31.823 -0.213 0.000 0.996 86 V HN 1.147 nan 8.190 nan 0.000 0.425 87 G N 3.687 111.930 108.800 -0.929 0.000 2.494 87 G HA2 0.555 4.515 3.960 0.000 0.000 0.308 87 G HA3 0.555 4.515 3.960 0.000 0.000 0.308 87 G C -1.980 172.603 174.900 -0.528 0.000 1.263 87 G CA -0.535 44.148 45.100 -0.694 0.000 0.840 87 G HN 0.495 nan 8.290 nan 0.000 0.479 88 Q N -0.822 118.954 119.800 -0.040 0.000 2.413 88 Q HA 0.640 4.980 4.340 0.000 0.000 0.276 88 Q C -1.280 174.878 176.000 0.263 0.000 1.099 88 Q CA -0.876 55.004 55.803 0.128 0.000 0.814 88 Q CB 2.949 31.697 28.738 0.018 0.000 1.379 88 Q HN 0.676 nan 8.270 nan 0.000 0.436 89 L N -0.588 120.722 121.223 0.145 0.000 2.386 89 L HA 0.801 5.141 4.340 0.000 0.000 0.271 89 L C -1.227 175.564 176.870 -0.133 0.000 0.993 89 L CA -0.744 54.039 54.840 -0.095 0.000 0.819 89 L CB 1.701 43.502 42.059 -0.430 0.000 1.294 89 L HN 0.269 nan 8.230 nan 0.000 0.414 90 K N 3.186 123.476 120.400 -0.183 0.000 2.535 90 K HA 0.875 5.195 4.320 0.000 0.000 0.253 90 K C -1.413 175.067 176.600 -0.201 0.000 0.953 90 K CA -0.244 55.957 56.287 -0.142 0.000 0.863 90 K CB 1.473 33.928 32.500 -0.074 0.000 1.111 90 K HN 0.998 nan 8.250 nan 0.000 0.431 91 A N 4.124 126.802 122.820 -0.237 0.000 2.331 91 A HA 0.677 4.997 4.320 0.000 0.000 0.320 91 A C -0.295 177.235 177.584 -0.091 0.000 1.138 91 A CA -0.357 51.515 52.037 -0.275 0.000 0.790 91 A CB 0.399 18.976 19.000 -0.705 0.000 1.206 91 A HN 0.890 nan 8.150 nan 0.000 0.470 92 D N 0.784 121.174 120.400 -0.017 0.000 3.750 92 D HA -0.198 4.443 4.640 0.000 0.000 0.149 92 D C 0.311 176.624 176.300 0.020 0.000 0.867 92 D CA 1.845 55.865 54.000 0.034 0.000 1.010 92 D CB -0.170 40.684 40.800 0.090 0.000 0.462 92 D HN 0.671 nan 8.370 nan 0.000 0.436 93 E N 1.713 121.935 120.200 0.037 0.000 2.499 93 E HA 0.105 4.455 4.350 0.000 0.000 0.199 93 E C -0.371 176.250 176.600 0.035 0.000 1.016 93 E CA -0.026 56.392 56.400 0.030 0.000 0.933 93 E CB 0.066 29.786 29.700 0.032 0.000 1.050 93 E HN 0.301 nan 8.360 nan 0.000 0.462 94 D N 1.954 122.375 120.400 0.036 0.000 2.371 94 D HA 0.135 4.775 4.640 0.000 0.000 0.242 94 D C -2.051 174.266 176.300 0.028 0.000 1.218 94 D CA -1.190 52.837 54.000 0.045 0.000 0.945 94 D CB 0.621 41.454 40.800 0.054 0.000 1.137 94 D HN -0.025 nan 8.370 nan 0.000 0.464 95 P HA 0.209 nan 4.420 nan 0.000 0.277 95 P C 0.055 177.369 177.300 0.023 0.000 1.240 95 P CA -0.340 62.784 63.100 0.041 0.000 0.798 95 P CB 0.689 32.431 31.700 0.070 0.000 0.979 96 I N 2.053 122.631 120.570 0.015 0.000 2.668 96 I HA 0.009 4.180 4.170 0.000 0.000 0.285 96 I C 0.961 177.083 176.117 0.009 0.000 1.168 96 I CA 0.893 62.193 61.300 -0.000 0.000 1.424 96 I CB -0.370 37.629 38.000 -0.002 0.000 1.377 96 I HN 0.156 nan 8.210 nan 0.000 0.560 97 M N 4.596 124.202 119.600 0.009 0.000 2.602 97 M HA 0.502 4.982 4.480 0.000 0.000 0.312 97 M C 0.259 176.584 176.300 0.042 0.000 1.181 97 M CA -0.477 54.836 55.300 0.021 0.000 0.910 97 M CB 2.167 34.788 32.600 0.036 0.000 1.723 97 M HN 0.605 nan 8.290 nan 0.000 0.459 98 G N 1.191 109.986 108.800 -0.008 0.000 2.425 98 G HA2 0.719 4.680 3.960 0.000 0.000 0.302 98 G HA3 0.719 4.680 3.960 0.000 0.000 0.302 98 G C -1.347 173.544 174.900 -0.015 0.000 1.159 98 G CA -0.318 44.751 45.100 -0.052 0.000 0.865 98 G HN 0.705 nan 8.290 nan 0.000 0.515 99 F N -0.434 119.410 119.950 -0.176 0.000 2.685 99 F HA 0.745 5.272 4.527 0.000 0.000 0.315 99 F C -0.721 174.972 175.800 -0.178 0.000 1.126 99 F CA -1.483 56.343 58.000 -0.289 0.000 0.950 99 F CB 1.455 40.300 39.000 -0.258 0.000 1.360 99 F HN 0.784 nan 8.300 nan 0.000 0.469 100 H N -0.025 118.936 119.070 -0.181 0.000 2.806 100 H HA 0.682 5.238 4.556 0.000 0.000 0.367 100 H C -1.937 173.399 175.328 0.013 0.000 1.136 100 H CA -0.952 54.992 56.048 -0.172 0.000 1.178 100 H CB 2.503 32.149 29.762 -0.193 0.000 1.718 100 H HN 0.912 nan 8.280 nan 0.000 0.540 101 Q N 3.191 123.118 119.800 0.211 0.000 2.389 101 Q HA 0.382 4.723 4.340 0.000 0.000 0.277 101 Q C -1.671 174.195 176.000 -0.224 0.000 1.082 101 Q CA -1.202 54.644 55.803 0.072 0.000 0.810 101 Q CB 2.841 31.761 28.738 0.305 0.000 1.374 101 Q HN 0.694 nan 8.270 nan 0.000 0.422 102 M N 3.501 122.857 119.600 -0.406 0.000 2.457 102 M HA 0.558 5.038 4.480 0.000 0.000 0.300 102 M C -2.166 173.828 176.300 -0.510 0.000 1.141 102 M CA -0.371 54.718 55.300 -0.351 0.000 0.901 102 M CB 1.403 33.872 32.600 -0.218 0.000 1.687 102 M HN 0.681 nan 8.290 nan 0.000 0.449 103 F N 4.403 124.371 119.950 0.030 0.000 2.569 103 F HA 0.623 5.150 4.527 0.000 0.000 0.312 103 F C -0.888 174.891 175.800 -0.034 0.000 1.109 103 F CA -0.896 57.105 58.000 -0.000 0.000 0.919 103 F CB 1.751 40.726 39.000 -0.042 0.000 1.211 103 F HN 0.464 nan 8.300 nan 0.000 0.446 104 L N 4.705 126.029 121.223 0.168 0.000 2.316 104 L HA 0.628 4.968 4.340 0.000 0.000 0.280 104 L C -1.372 175.522 176.870 0.040 0.000 1.006 104 L CA -0.337 54.553 54.840 0.084 0.000 0.836 104 L CB 0.824 42.930 42.059 0.078 0.000 1.221 104 L HN 0.524 nan 8.230 nan 0.000 0.418 105 L N 4.779 125.999 121.223 -0.005 0.000 2.322 105 L HA 0.605 4.945 4.340 0.000 0.000 0.279 105 L C -0.192 176.838 176.870 0.267 0.000 1.036 105 L CA -0.715 54.136 54.840 0.018 0.000 0.807 105 L CB 1.627 43.596 42.059 -0.151 0.000 1.226 105 L HN 0.560 nan 8.230 nan 0.000 0.433 106 K N 2.083 122.662 120.400 0.299 0.000 2.427 106 K HA 0.274 4.594 4.320 0.000 0.000 0.252 106 K C -1.109 175.427 176.600 -0.106 0.000 0.931 106 K CA -0.717 55.683 56.287 0.187 0.000 0.793 106 K CB 2.086 34.626 32.500 0.067 0.000 1.211 106 K HN 0.557 nan 8.250 nan 0.000 0.426 107 N N 3.729 122.020 118.700 -0.682 0.000 2.406 107 N HA 0.274 5.014 4.740 0.000 0.000 0.251 107 N C -1.298 173.918 175.510 -0.490 0.000 1.069 107 N CA -0.183 52.205 53.050 -1.102 0.000 0.947 107 N CB 0.373 37.720 38.487 -1.901 0.000 1.111 107 N HN 0.381 nan 8.380 nan 0.000 0.497 108 I N 3.133 123.500 120.570 -0.339 0.000 2.478 108 I HA 0.271 4.441 4.170 0.000 0.000 0.287 108 I C -0.387 175.638 176.117 -0.153 0.000 1.042 108 I CA -0.657 60.531 61.300 -0.186 0.000 1.067 108 I CB 1.573 39.513 38.000 -0.099 0.000 1.233 108 I HN 0.614 nan 8.210 nan 0.000 0.431 109 N N 4.313 122.935 118.700 -0.130 0.000 2.783 109 N HA -0.216 4.525 4.740 0.000 0.000 0.247 109 N C 0.076 175.519 175.510 -0.111 0.000 1.089 109 N CA 1.269 54.263 53.050 -0.094 0.000 0.690 109 N CB -0.916 37.535 38.487 -0.060 0.000 0.991 109 N HN 0.909 nan 8.380 nan 0.000 0.552 110 D N -3.291 117.013 120.400 -0.160 0.000 3.046 110 D HA -0.199 4.441 4.640 0.000 0.000 0.210 110 D C -0.175 176.013 176.300 -0.187 0.000 1.124 110 D CA 1.699 55.604 54.000 -0.157 0.000 0.986 110 D CB -0.728 40.024 40.800 -0.081 0.000 1.118 110 D HN 0.761 nan 8.370 nan 0.000 0.416 111 A N -0.609 122.072 122.820 -0.232 0.000 2.401 111 A HA 0.640 4.960 4.320 0.000 0.000 0.310 111 A C -1.095 176.314 177.584 -0.291 0.000 1.075 111 A CA -0.644 51.287 52.037 -0.176 0.000 0.746 111 A CB 0.961 19.930 19.000 -0.051 0.000 1.277 111 A HN 0.203 nan 8.150 nan 0.000 0.425 112 W N 2.064 123.364 121.300 0.000 0.000 2.332 112 W HA 0.486 5.147 4.660 0.001 0.000 0.306 112 W C 0.201 176.708 176.519 -0.020 0.000 1.149 112 W CA -0.209 57.121 57.345 -0.025 0.000 1.271 112 W CB 1.615 31.052 29.460 -0.037 0.000 1.243 112 W HN 0.669 nan 8.180 nan 0.000 0.459 113 V N 1.139 121.146 119.914 0.155 0.000 3.046 113 V HA 0.586 4.706 4.120 0.000 0.000 0.316 113 V C -0.627 175.488 176.094 0.034 0.000 1.104 113 V CA -1.607 60.754 62.300 0.102 0.000 1.006 113 V CB 1.442 33.316 31.823 0.086 0.000 1.058 113 V HN 0.532 nan 8.190 nan 0.000 0.440 114 C N 3.103 122.427 119.300 0.041 0.000 2.265 114 C HA 0.643 5.103 4.460 0.000 0.000 0.332 114 C C 1.761 176.889 174.990 0.230 0.000 1.248 114 C CA 0.583 59.641 59.018 0.066 0.000 1.727 114 C CB -0.034 27.762 27.740 0.094 0.000 2.348 114 C HN 1.216 nan 8.230 nan 0.000 0.519 115 T N 1.709 116.374 114.554 0.186 0.000 3.037 115 T HA 0.214 4.565 4.350 0.000 0.000 0.252 115 T C 0.401 175.225 174.700 0.206 0.000 1.073 115 T CA 0.346 62.560 62.100 0.190 0.000 1.091 115 T CB -0.111 68.831 68.868 0.123 0.000 0.935 115 T HN 0.734 nan 8.240 nan 0.000 0.488 116 N N 1.512 120.342 118.700 0.217 0.000 2.336 116 N HA 0.391 5.131 4.740 0.000 0.000 0.290 116 N C -2.341 173.313 175.510 0.240 0.000 1.058 116 N CA -0.360 52.809 53.050 0.198 0.000 0.865 116 N CB 2.475 41.037 38.487 0.125 0.000 1.581 116 N HN 0.198 nan 8.380 nan 0.000 0.480 117 D N 2.586 123.136 120.400 0.250 0.000 2.855 117 D HA 0.418 5.058 4.640 0.000 0.000 0.241 117 D C -1.136 175.275 176.300 0.185 0.000 1.277 117 D CA -0.167 53.969 54.000 0.227 0.000 0.918 117 D CB 1.382 42.462 40.800 0.467 0.000 1.462 117 D HN 0.360 nan 8.370 nan 0.000 0.559 118 M N 3.592 123.232 119.600 0.066 0.000 2.259 118 M HA 0.436 4.916 4.480 0.000 0.000 0.304 118 M C -1.230 175.147 176.300 0.129 0.000 1.019 118 M CA -1.030 54.336 55.300 0.109 0.000 0.922 118 M CB 2.468 35.085 32.600 0.028 0.000 1.600 118 M HN 0.355 nan 8.290 nan 0.000 0.433 119 F N 3.225 123.184 119.950 0.016 0.000 2.547 119 F HA 0.756 5.283 4.527 0.000 0.000 0.316 119 F C -1.118 174.576 175.800 -0.177 0.000 1.121 119 F CA -0.482 57.458 58.000 -0.100 0.000 0.911 119 F CB 1.473 40.277 39.000 -0.326 0.000 1.179 119 F HN 0.611 nan 8.300 nan 0.000 0.443 120 R N 6.672 126.687 120.500 -0.809 0.000 2.548 120 R HA 0.555 4.895 4.340 0.000 0.000 0.280 120 R C -2.051 173.687 176.300 -0.936 0.000 1.061 120 R CA -0.690 54.980 56.100 -0.716 0.000 0.915 120 R CB 1.641 31.764 30.300 -0.295 0.000 1.210 120 R HN 0.869 nan 8.270 nan 0.000 0.442 121 L N 2.845 123.656 121.223 -0.687 0.000 2.395 121 L HA 0.516 4.856 4.340 0.000 0.000 0.269 121 L C 0.209 176.899 176.870 -0.300 0.000 1.133 121 L CA -0.557 54.037 54.840 -0.411 0.000 0.812 121 L CB 1.606 43.569 42.059 -0.160 0.000 1.125 121 L HN 0.774 nan 8.230 nan 0.000 0.452 122 A N 5.144 127.824 122.820 -0.233 0.000 2.279 122 A HA 0.496 4.816 4.320 0.000 0.000 0.306 122 A C -0.306 177.203 177.584 -0.125 0.000 1.300 122 A CA -0.496 51.416 52.037 -0.209 0.000 0.925 122 A CB -0.042 18.832 19.000 -0.210 0.000 1.152 122 A HN 0.605 nan 8.150 nan 0.000 0.544 123 L N 2.235 123.398 121.223 -0.101 0.000 2.395 123 L HA 0.196 4.536 4.340 0.000 0.000 0.269 123 L C 0.702 177.541 176.870 -0.053 0.000 1.133 123 L CA -0.426 54.392 54.840 -0.037 0.000 0.812 123 L CB 0.735 42.792 42.059 -0.003 0.000 1.125 123 L HN 0.856 nan 8.230 nan 0.000 0.452 124 H N 2.716 121.693 119.070 -0.155 0.000 2.767 124 H HA 0.058 4.614 4.556 0.000 0.000 0.316 124 H C -0.117 174.995 175.328 -0.360 0.000 1.059 124 H CA -0.967 54.883 56.048 -0.330 0.000 1.461 124 H CB 0.556 29.990 29.762 -0.546 0.000 1.475 124 H HN 0.562 nan 8.280 nan 0.000 0.531 125 N N 5.247 123.895 118.700 -0.087 0.000 2.416 125 N HA 0.038 4.778 4.740 0.000 0.000 0.265 125 N C -1.166 174.368 175.510 0.040 0.000 1.195 125 N CA -0.025 53.019 53.050 -0.009 0.000 0.943 125 N CB 0.023 38.483 38.487 -0.044 0.000 1.115 125 N HN 0.234 nan 8.380 nan 0.000 0.481 126 F N 0.000 120.026 119.950 0.127 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 58.026 58.000 0.043 0.000 1.383 126 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574