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 1mgn_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKYGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 V N 2.009 121.914 119.914 -0.014 0.000 2.612 1 V HA 0.473 4.593 4.120 -0.001 0.000 0.301 1 V C -0.953 175.121 176.094 -0.034 0.000 1.059 1 V CA -0.540 61.762 62.300 0.003 0.000 0.886 1 V CB 2.020 33.850 31.823 0.012 0.000 1.007 1 V HN 0.708 nan 8.190 nan 0.000 0.426 2 L N 4.017 125.200 121.223 -0.066 0.000 2.371 2 L HA 0.525 4.864 4.340 -0.001 0.000 0.272 2 L C 1.001 177.810 176.870 -0.102 0.000 1.124 2 L CA 0.774 55.452 54.840 -0.272 0.000 0.816 2 L CB 1.738 43.229 42.059 -0.947 0.000 1.129 2 L HN 0.907 nan 8.230 nan 0.000 0.448 3 S N 0.925 116.563 115.700 -0.104 0.000 2.624 3 S HA 0.127 4.596 4.470 -0.001 0.000 0.263 3 S C 0.977 175.644 174.600 0.112 0.000 1.287 3 S CA -0.177 58.034 58.200 0.018 0.000 0.990 3 S CB 0.817 64.013 63.200 -0.007 0.000 0.950 3 S HN 0.645 nan 8.310 nan 0.000 0.561 4 E N 1.255 121.560 120.200 0.174 0.000 2.153 4 E HA -0.001 4.348 4.350 -0.001 0.000 0.194 4 E C 1.919 178.620 176.600 0.168 0.000 0.988 4 E CA 1.718 58.261 56.400 0.239 0.000 0.811 4 E CB -1.090 28.699 29.700 0.149 0.000 0.746 4 E HN 0.839 nan 8.360 nan 0.000 0.466 5 G N 0.054 108.901 108.800 0.079 0.000 2.422 5 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 5 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 5 G C 1.401 176.315 174.900 0.023 0.000 1.140 5 G CA 0.681 45.808 45.100 0.046 0.000 0.775 5 G HN 0.335 nan 8.290 nan 0.000 0.545 6 E N -0.361 119.814 120.200 -0.041 0.000 2.047 6 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 6 E C 2.172 178.707 176.600 -0.108 0.000 0.987 6 E CA 0.630 56.949 56.400 -0.134 0.000 0.799 6 E CB -0.206 29.327 29.700 -0.279 0.000 0.752 6 E HN 0.677 nan 8.360 nan 0.000 0.449 7 W N 1.706 123.021 121.300 0.025 0.000 2.342 7 W HA -0.212 4.447 4.660 -0.000 0.000 0.297 7 W C 2.490 179.039 176.519 0.049 0.000 1.213 7 W CA 0.768 58.131 57.345 0.031 0.000 1.251 7 W CB -0.038 29.436 29.460 0.023 0.000 1.136 7 W HN 0.156 nan 8.180 nan 0.000 0.526 8 Q N 0.101 120.057 119.800 0.260 0.000 2.061 8 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 8 Q C 2.210 178.323 176.000 0.188 0.000 0.984 8 Q CA 1.713 57.629 55.803 0.189 0.000 0.846 8 Q CB -0.680 28.127 28.738 0.116 0.000 0.902 8 Q HN 0.409 nan 8.270 nan 0.000 0.421 9 L N -0.206 121.099 121.223 0.137 0.000 2.042 9 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 9 L C 2.380 179.380 176.870 0.216 0.000 1.076 9 L CA 0.830 55.761 54.840 0.151 0.000 0.749 9 L CB -0.487 41.614 42.059 0.070 0.000 0.893 9 L HN 0.102 nan 8.230 nan 0.000 0.432 10 V N 0.045 120.075 119.914 0.194 0.000 2.343 10 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 10 V C 2.242 178.506 176.094 0.284 0.000 1.051 10 V CA 1.596 64.037 62.300 0.235 0.000 1.036 10 V CB -0.328 31.615 31.823 0.200 0.000 0.654 10 V HN 0.369 nan 8.190 nan 0.000 0.451 11 L N -0.750 120.642 121.223 0.282 0.000 2.395 11 L HA -0.074 4.266 4.340 -0.001 0.000 0.218 11 L C 2.415 179.423 176.870 0.230 0.000 1.130 11 L CA 0.999 55.993 54.840 0.256 0.000 0.826 11 L CB -0.648 41.534 42.059 0.205 0.000 0.941 11 L HN 0.453 nan 8.230 nan 0.000 0.451 12 H N -0.404 118.749 119.070 0.139 0.000 2.372 12 H HA -0.104 4.452 4.556 -0.001 0.000 0.301 12 H C 2.073 177.433 175.328 0.052 0.000 1.065 12 H CA 1.648 57.748 56.048 0.086 0.000 1.364 12 H CB 0.104 29.913 29.762 0.078 0.000 1.406 12 H HN 0.013 nan 8.280 nan 0.000 0.521 13 V N 0.367 120.268 119.914 -0.022 0.000 2.719 13 V HA -0.129 3.990 4.120 -0.001 0.000 0.252 13 V C 2.043 177.993 176.094 -0.240 0.000 1.065 13 V CA 1.409 63.604 62.300 -0.175 0.000 1.086 13 V CB -0.560 31.318 31.823 0.092 0.000 0.700 13 V HN 0.677 nan 8.190 nan 0.000 0.467 14 W N 0.490 121.685 121.300 -0.175 0.000 2.374 14 W HA -0.171 4.489 4.660 -0.000 0.000 0.288 14 W C 2.264 178.647 176.519 -0.225 0.000 1.218 14 W CA 1.564 58.796 57.345 -0.188 0.000 1.245 14 W CB -0.226 29.183 29.460 -0.085 0.000 1.126 14 W HN 0.415 nan 8.180 nan 0.000 0.545 15 A N 0.678 123.423 122.820 -0.124 0.000 2.019 15 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 15 A C 1.958 179.358 177.584 -0.306 0.000 1.164 15 A CA 1.500 53.434 52.037 -0.171 0.000 0.644 15 A CB -0.468 18.470 19.000 -0.102 0.000 0.805 15 A HN 0.073 nan 8.150 nan 0.000 0.449 16 K N -0.313 119.821 120.400 -0.444 0.000 2.044 16 K HA 0.016 4.336 4.320 -0.001 0.000 0.204 16 K C 1.984 178.251 176.600 -0.554 0.000 1.049 16 K CA 1.167 57.175 56.287 -0.465 0.000 0.945 16 K CB -1.262 30.834 32.500 -0.672 0.000 0.724 16 K HN 0.302 nan 8.250 nan 0.000 0.440 17 V N 2.471 121.845 119.914 -0.899 0.000 2.278 17 V HA -0.254 3.866 4.120 -0.001 0.000 0.251 17 V C 2.064 177.623 176.094 -0.892 0.000 1.062 17 V CA 1.886 63.398 62.300 -1.314 0.000 1.038 17 V CB -0.523 30.328 31.823 -1.620 0.000 0.646 17 V HN 0.410 nan 8.190 nan 0.000 0.447 18 E N -0.084 119.697 120.200 -0.698 0.000 2.401 18 E HA -0.144 4.206 4.350 -0.001 0.000 0.199 18 E C 2.122 178.593 176.600 -0.216 0.000 1.023 18 E CA 0.887 57.055 56.400 -0.386 0.000 0.859 18 E CB -0.239 29.311 29.700 -0.250 0.000 0.780 18 E HN 0.652 nan 8.360 nan 0.000 0.523 19 A N 1.258 123.963 122.820 -0.192 0.000 2.119 19 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 19 A C 0.877 178.439 177.584 -0.037 0.000 1.153 19 A CA 0.870 52.856 52.037 -0.085 0.000 0.692 19 A CB 0.318 19.289 19.000 -0.049 0.000 0.799 19 A HN 0.081 nan 8.150 nan 0.000 0.458 20 D N -1.397 118.992 120.400 -0.019 0.000 2.668 20 D HA 0.277 4.917 4.640 -0.001 0.000 0.247 20 D C 0.560 176.913 176.300 0.088 0.000 1.268 20 D CA -0.255 53.781 54.000 0.059 0.000 0.842 20 D CB 0.406 41.274 40.800 0.113 0.000 1.399 20 D HN -0.138 nan 8.370 nan 0.000 0.530 21 V N 1.621 121.516 119.914 -0.032 0.000 2.427 21 V HA -0.099 4.021 4.120 -0.001 0.000 0.248 21 V C 2.483 178.572 176.094 -0.008 0.000 1.051 21 V CA 2.126 64.387 62.300 -0.064 0.000 1.048 21 V CB -0.462 31.317 31.823 -0.074 0.000 0.666 21 V HN 0.562 nan 8.190 nan 0.000 0.456 22 A N 0.452 123.269 122.820 -0.005 0.000 1.929 22 A HA 0.000 4.320 4.320 -0.001 0.000 0.216 22 A C 2.400 179.973 177.584 -0.020 0.000 1.176 22 A CA 1.671 53.700 52.037 -0.014 0.000 0.628 22 A CB -1.073 17.917 19.000 -0.016 0.000 0.816 22 A HN 0.502 nan 8.150 nan 0.000 0.444 23 G N -1.042 107.747 108.800 -0.019 0.000 2.418 23 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 23 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 23 G C 1.379 176.215 174.900 -0.107 0.000 1.158 23 G CA 1.302 46.355 45.100 -0.078 0.000 0.771 23 G HN 0.675 nan 8.290 nan 0.000 0.545 24 H N 0.199 119.207 119.070 -0.103 0.000 2.326 24 H HA 0.055 4.611 4.556 -0.001 0.000 0.301 24 H C 2.850 178.118 175.328 -0.100 0.000 1.081 24 H CA 1.285 57.266 56.048 -0.112 0.000 1.334 24 H CB -0.478 29.186 29.762 -0.164 0.000 1.385 24 H HN 0.340 nan 8.280 nan 0.000 0.504 25 G N 0.361 109.180 108.800 0.032 0.000 2.513 25 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.219 25 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.219 25 G C 1.498 176.362 174.900 -0.061 0.000 1.160 25 G CA 1.112 46.195 45.100 -0.029 0.000 0.767 25 G HN 0.415 nan 8.290 nan 0.000 0.571 26 Q N -0.077 119.682 119.800 -0.068 0.000 2.030 26 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 26 Q C 2.408 178.352 176.000 -0.094 0.000 0.986 26 Q CA 1.537 57.287 55.803 -0.088 0.000 0.843 26 Q CB -0.185 28.503 28.738 -0.084 0.000 0.904 26 Q HN 0.346 nan 8.270 nan 0.000 0.420 27 D N 0.513 120.859 120.400 -0.090 0.000 2.116 27 D HA -0.166 4.473 4.640 -0.001 0.000 0.193 27 D C 1.794 178.053 176.300 -0.068 0.000 0.998 27 D CA 1.094 55.045 54.000 -0.082 0.000 0.836 27 D CB -0.224 40.515 40.800 -0.101 0.000 0.951 27 D HN 0.210 nan 8.370 nan 0.000 0.449 28 I N 0.220 120.758 120.570 -0.054 0.000 2.179 28 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 28 I C 2.339 178.368 176.117 -0.147 0.000 1.088 28 I CA 0.767 62.038 61.300 -0.048 0.000 1.357 28 I CB -0.107 37.891 38.000 -0.003 0.000 1.051 28 I HN 0.013 nan 8.210 nan 0.000 0.409 29 L N 0.047 121.138 121.223 -0.220 0.000 2.109 29 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 29 L C 2.452 178.971 176.870 -0.584 0.000 1.086 29 L CA 1.226 55.761 54.840 -0.508 0.000 0.760 29 L CB -0.334 41.482 42.059 -0.404 0.000 0.910 29 L HN 0.231 nan 8.230 nan 0.000 0.437 30 I N -0.414 120.013 120.570 -0.238 0.000 2.315 30 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 30 I C 2.762 178.817 176.117 -0.103 0.000 1.117 30 I CA 0.768 62.013 61.300 -0.093 0.000 1.404 30 I CB -0.203 37.766 38.000 -0.052 0.000 1.071 30 I HN 0.226 nan 8.210 nan 0.000 0.419 31 R N 1.522 121.943 120.500 -0.130 0.000 2.096 31 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 31 R C 2.118 178.342 176.300 -0.126 0.000 1.127 31 R CA 1.556 57.577 56.100 -0.132 0.000 0.968 31 R CB -0.781 29.454 30.300 -0.108 0.000 0.861 31 R HN 0.263 nan 8.270 nan 0.000 0.440 32 L N -0.384 120.738 121.223 -0.168 0.000 2.017 32 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 32 L C 1.709 178.581 176.870 0.003 0.000 1.073 32 L CA 1.799 56.580 54.840 -0.099 0.000 0.745 32 L CB -0.632 41.276 42.059 -0.252 0.000 0.894 32 L HN 0.140 nan 8.230 nan 0.000 0.432 33 F N 0.117 120.076 119.950 0.016 0.000 2.325 33 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 33 F C 2.331 178.098 175.800 -0.054 0.000 1.090 33 F CA 0.841 58.839 58.000 -0.004 0.000 1.392 33 F CB -0.921 38.071 39.000 -0.014 0.000 1.053 33 F HN 0.123 nan 8.300 nan 0.000 0.521 34 K N -0.500 119.948 120.400 0.079 0.000 2.116 34 K HA -0.011 4.308 4.320 -0.001 0.000 0.203 34 K C 2.174 178.704 176.600 -0.117 0.000 1.052 34 K CA 1.224 57.500 56.287 -0.018 0.000 0.952 34 K CB -0.255 32.212 32.500 -0.055 0.000 0.729 34 K HN 0.088 nan 8.250 nan 0.000 0.446 35 S N -0.053 115.526 115.700 -0.202 0.000 2.395 35 S HA -0.029 4.441 4.470 -0.001 0.000 0.225 35 S C 0.471 174.626 174.600 -0.741 0.000 1.027 35 S CA 0.692 58.611 58.200 -0.470 0.000 0.965 35 S CB 0.011 62.874 63.200 -0.562 0.000 0.812 35 S HN 0.317 nan 8.310 nan 0.000 0.482 36 H N -0.018 118.950 119.070 -0.171 0.000 2.716 36 H HA 0.255 4.810 4.556 -0.001 0.000 0.260 36 H C -2.462 172.839 175.328 -0.044 0.000 1.280 36 H CA -1.640 54.275 56.048 -0.221 0.000 1.506 36 H CB 1.128 30.599 29.762 -0.486 0.000 1.514 36 H HN 0.155 nan 8.280 nan 0.000 0.502 37 P HA -0.136 nan 4.420 nan 0.000 0.226 37 P C 1.677 179.023 177.300 0.076 0.000 1.153 37 P CA 0.806 63.946 63.100 0.068 0.000 0.777 37 P CB 0.439 32.150 31.700 0.018 0.000 0.794 38 E N 0.155 120.406 120.200 0.084 0.000 2.204 38 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 38 E C 1.387 178.044 176.600 0.094 0.000 0.989 38 E CA 1.934 58.399 56.400 0.109 0.000 0.824 38 E CB -1.652 28.152 29.700 0.174 0.000 0.756 38 E HN 0.298 nan 8.360 nan 0.000 0.477 39 T N -0.208 114.361 114.554 0.024 0.000 2.915 39 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 39 T C 1.950 176.860 174.700 0.350 0.000 1.071 39 T CA 0.943 63.084 62.100 0.068 0.000 1.132 39 T CB -0.352 68.590 68.868 0.124 0.000 0.878 39 T HN 0.134 nan 8.240 nan 0.000 0.479 40 L N 1.337 122.657 121.223 0.162 0.000 2.201 40 L HA 0.134 4.474 4.340 -0.001 0.000 0.212 40 L C 2.317 179.217 176.870 0.050 0.000 1.105 40 L CA 1.536 56.281 54.840 -0.158 0.000 0.775 40 L CB -0.734 41.045 42.059 -0.467 0.000 0.913 40 L HN 0.279 nan 8.230 nan 0.000 0.440 41 E N -0.754 119.489 120.200 0.073 0.000 2.265 41 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 41 E C 1.600 178.217 176.600 0.028 0.000 0.996 41 E CA 0.524 56.955 56.400 0.052 0.000 0.832 41 E CB 0.076 29.822 29.700 0.077 0.000 0.756 41 E HN 0.380 nan 8.360 nan 0.000 0.491 42 K N 0.038 120.457 120.400 0.031 0.000 2.439 42 K HA -0.014 4.306 4.320 -0.001 0.000 0.197 42 K C -0.097 176.220 176.600 -0.471 0.000 1.041 42 K CA 0.448 56.618 56.287 -0.194 0.000 0.970 42 K CB 0.083 32.435 32.500 -0.245 0.000 0.773 42 K HN 0.069 nan 8.250 nan 0.000 0.479 43 F N 1.351 121.161 119.950 -0.233 0.000 2.350 43 F HA 0.116 4.643 4.527 -0.001 0.000 0.365 43 F C 1.050 176.594 175.800 -0.427 0.000 1.122 43 F CA -0.653 57.060 58.000 -0.478 0.000 1.139 43 F CB 1.088 39.581 39.000 -0.845 0.000 1.220 43 F HN -0.166 nan 8.300 nan 0.000 0.499 44 D N 1.281 121.552 120.400 -0.215 0.000 2.312 44 D HA -0.058 4.582 4.640 -0.001 0.000 0.211 44 D C 2.235 178.459 176.300 -0.127 0.000 0.964 44 D CA 0.905 54.826 54.000 -0.132 0.000 0.877 44 D CB 0.060 40.798 40.800 -0.103 0.000 0.924 44 D HN 0.445 nan 8.370 nan 0.000 0.515 45 R N -0.478 119.869 120.500 -0.255 0.000 2.090 45 R HA -0.052 4.288 4.340 -0.001 0.000 0.228 45 R C 0.376 176.661 176.300 -0.025 0.000 1.110 45 R CA 0.961 56.959 56.100 -0.169 0.000 0.973 45 R CB 0.126 30.274 30.300 -0.253 0.000 0.869 45 R HN 0.222 nan 8.270 nan 0.000 0.440 46 F N -1.169 118.858 119.950 0.128 0.000 2.605 46 F HA 0.336 4.863 4.527 -0.001 0.000 0.391 46 F C 0.201 175.917 175.800 -0.141 0.000 1.429 46 F CA -1.178 56.851 58.000 0.049 0.000 1.138 46 F CB -0.175 38.792 39.000 -0.056 0.000 1.198 46 F HN -0.199 nan 8.300 nan 0.000 0.516 47 K N -0.006 120.408 120.400 0.023 0.000 2.418 47 K HA -0.071 4.249 4.320 -0.001 0.000 0.195 47 K C 1.366 177.934 176.600 -0.054 0.000 1.035 47 K CA 1.207 57.471 56.287 -0.040 0.000 1.003 47 K CB -0.633 31.858 32.500 -0.016 0.000 0.793 47 K HN 0.554 nan 8.250 nan 0.000 0.494 48 H N 1.260 120.332 119.070 0.004 0.000 2.555 48 H HA 0.117 4.673 4.556 -0.001 0.000 0.269 48 H C 0.361 175.693 175.328 0.007 0.000 0.988 48 H CA -0.160 55.891 56.048 0.005 0.000 1.178 48 H CB -0.717 29.051 29.762 0.010 0.000 1.373 48 H HN 0.095 nan 8.280 nan 0.000 0.588 49 L N 1.740 122.582 121.223 -0.635 0.000 2.499 49 L HA -0.000 4.340 4.340 -0.001 0.000 0.273 49 L C 1.182 177.944 176.870 -0.179 0.000 1.195 49 L CA 0.316 54.926 54.840 -0.384 0.000 0.882 49 L CB 0.683 42.558 42.059 -0.308 0.000 1.133 49 L HN 0.151 nan 8.230 nan 0.000 0.483 50 K N 0.693 121.030 120.400 -0.104 0.000 2.365 50 K HA 0.106 4.426 4.320 -0.001 0.000 0.195 50 K C 0.550 177.122 176.600 -0.046 0.000 1.079 50 K CA 0.409 56.662 56.287 -0.058 0.000 0.979 50 K CB 0.632 33.116 32.500 -0.026 0.000 0.929 50 K HN 0.815 nan 8.250 nan 0.000 0.523 51 T N -2.409 112.117 114.554 -0.046 0.000 2.907 51 T HA 0.218 4.567 4.350 -0.001 0.000 0.290 51 T C 0.825 175.505 174.700 -0.034 0.000 1.066 51 T CA -0.886 61.194 62.100 -0.034 0.000 1.012 51 T CB 2.292 71.144 68.868 -0.025 0.000 1.184 51 T HN 0.056 nan 8.240 nan 0.000 0.522 52 E N 0.368 120.552 120.200 -0.026 0.000 2.077 52 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 52 E C 2.266 178.847 176.600 -0.032 0.000 0.989 52 E CA 1.297 57.682 56.400 -0.024 0.000 0.800 52 E CB -0.559 29.127 29.700 -0.024 0.000 0.746 52 E HN 0.754 nan 8.360 nan 0.000 0.452 53 A N 1.066 123.869 122.820 -0.029 0.000 1.908 53 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 53 A C 1.973 179.537 177.584 -0.033 0.000 1.181 53 A CA 1.824 53.844 52.037 -0.029 0.000 0.627 53 A CB -0.582 18.404 19.000 -0.022 0.000 0.818 53 A HN 0.362 nan 8.150 nan 0.000 0.445 54 E N -0.906 119.273 120.200 -0.036 0.000 2.110 54 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 54 E C 2.101 178.663 176.600 -0.063 0.000 0.988 54 E CA 1.325 57.700 56.400 -0.042 0.000 0.804 54 E CB -0.234 29.435 29.700 -0.051 0.000 0.745 54 E HN 0.671 nan 8.360 nan 0.000 0.458 55 M N 0.385 119.942 119.600 -0.071 0.000 2.108 55 M HA -0.212 4.268 4.480 -0.001 0.000 0.261 55 M C 2.164 178.412 176.300 -0.087 0.000 1.066 55 M CA 1.554 56.801 55.300 -0.089 0.000 1.107 55 M CB -0.117 32.459 32.600 -0.040 0.000 1.356 55 M HN -0.084 nan 8.290 nan 0.000 0.406 56 K N -0.013 120.350 120.400 -0.062 0.000 2.147 56 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 56 K C 1.716 178.284 176.600 -0.054 0.000 1.049 56 K CA 1.377 57.629 56.287 -0.059 0.000 0.936 56 K CB -0.129 32.343 32.500 -0.047 0.000 0.722 56 K HN 0.301 nan 8.250 nan 0.000 0.446 57 A N 0.489 123.282 122.820 -0.045 0.000 2.251 57 A HA 0.040 4.359 4.320 -0.001 0.000 0.209 57 A C 0.788 178.354 177.584 -0.030 0.000 1.187 57 A CA -0.009 52.009 52.037 -0.031 0.000 0.823 57 A CB 0.107 19.096 19.000 -0.018 0.000 0.846 57 A HN 0.142 nan 8.150 nan 0.000 0.486 58 S N -0.167 115.500 115.700 -0.055 0.000 2.474 58 S HA 0.223 4.693 4.470 -0.001 0.000 0.276 58 S C 0.861 175.431 174.600 -0.051 0.000 1.227 58 S CA -0.226 57.944 58.200 -0.051 0.000 1.050 58 S CB 0.902 64.032 63.200 -0.117 0.000 0.939 58 S HN 0.419 nan 8.310 nan 0.000 0.490 59 E N 3.456 123.655 120.200 -0.003 0.000 2.158 59 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 59 E C 1.058 177.676 176.600 0.029 0.000 0.982 59 E CA 1.229 57.635 56.400 0.010 0.000 0.823 59 E CB 0.035 29.753 29.700 0.030 0.000 0.766 59 E HN 0.731 nan 8.360 nan 0.000 0.468 60 D N -0.074 120.365 120.400 0.065 0.000 2.117 60 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 60 D C 1.964 178.295 176.300 0.052 0.000 0.982 60 D CA 0.634 54.731 54.000 0.161 0.000 0.828 60 D CB -0.179 40.834 40.800 0.354 0.000 0.967 60 D HN 0.224 nan 8.370 nan 0.000 0.464 61 L N 0.826 121.857 121.223 -0.319 0.000 2.056 61 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 61 L C 2.265 179.021 176.870 -0.189 0.000 1.078 61 L CA 1.427 55.880 54.840 -0.645 0.000 0.749 61 L CB -0.102 41.514 42.059 -0.739 0.000 0.901 61 L HN -0.096 nan 8.230 nan 0.000 0.433 62 K N -0.078 120.256 120.400 -0.111 0.000 2.097 62 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 62 K C 2.065 178.666 176.600 0.002 0.000 1.049 62 K CA 1.370 57.626 56.287 -0.053 0.000 0.933 62 K CB 0.016 32.491 32.500 -0.043 0.000 0.717 62 K HN 0.334 nan 8.250 nan 0.000 0.442 63 K N -0.282 120.149 120.400 0.053 0.000 2.026 63 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 63 K C 2.184 178.862 176.600 0.130 0.000 1.048 63 K CA 1.639 57.983 56.287 0.095 0.000 0.929 63 K CB -0.399 32.185 32.500 0.139 0.000 0.713 63 K HN 0.196 nan 8.250 nan 0.000 0.439 64 Y N 1.583 121.949 120.300 0.110 0.000 2.224 64 Y HA -0.173 4.376 4.550 -0.001 0.000 0.289 64 Y C 2.204 178.170 175.900 0.111 0.000 1.146 64 Y CA 1.516 59.717 58.100 0.169 0.000 1.182 64 Y CB -0.815 37.819 38.460 0.291 0.000 0.983 64 Y HN 0.068 nan 8.280 nan 0.000 0.524 65 G N -0.484 108.249 108.800 -0.111 0.000 2.446 65 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 65 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 65 G C 1.776 176.585 174.900 -0.150 0.000 1.168 65 G CA 1.587 46.588 45.100 -0.165 0.000 0.771 65 G HN 0.362 nan 8.290 nan 0.000 0.551 66 V N 0.883 120.749 119.914 -0.080 0.000 2.343 66 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 66 V C 3.156 179.216 176.094 -0.056 0.000 1.051 66 V CA 2.342 64.615 62.300 -0.045 0.000 1.036 66 V CB -0.934 30.884 31.823 -0.010 0.000 0.654 66 V HN 0.399 nan 8.190 nan 0.000 0.451 67 T N 0.029 114.532 114.554 -0.086 0.000 2.684 67 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 67 T C 1.944 176.573 174.700 -0.119 0.000 1.036 67 T CA 1.770 63.831 62.100 -0.066 0.000 1.148 67 T CB -0.256 68.605 68.868 -0.012 0.000 0.863 67 T HN 0.289 nan 8.240 nan 0.000 0.436 68 V N 1.486 121.218 119.914 -0.302 0.000 2.295 68 V HA -0.101 4.019 4.120 -0.001 0.000 0.246 68 V C 2.498 178.558 176.094 -0.058 0.000 1.049 68 V CA 1.500 63.680 62.300 -0.200 0.000 1.024 68 V CB -0.637 31.021 31.823 -0.274 0.000 0.648 68 V HN 0.446 nan 8.190 nan 0.000 0.447 69 L N -0.459 120.754 121.223 -0.017 0.000 2.141 69 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 69 L C 2.557 179.525 176.870 0.164 0.000 1.094 69 L CA 1.613 56.533 54.840 0.134 0.000 0.763 69 L CB -0.922 41.197 42.059 0.100 0.000 0.908 69 L HN 0.381 nan 8.230 nan 0.000 0.437 70 T N -0.024 114.571 114.554 0.069 0.000 2.812 70 T HA -0.082 4.267 4.350 -0.001 0.000 0.264 70 T C 2.046 176.768 174.700 0.038 0.000 1.042 70 T CA 1.228 63.370 62.100 0.071 0.000 1.140 70 T CB -0.075 68.817 68.868 0.040 0.000 0.870 70 T HN 0.420 nan 8.240 nan 0.000 0.445 71 A N 1.263 124.087 122.820 0.007 0.000 1.898 71 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 71 A C 2.218 179.742 177.584 -0.100 0.000 1.181 71 A CA 1.138 53.162 52.037 -0.021 0.000 0.620 71 A CB -0.761 18.239 19.000 -0.001 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 L N 0.149 121.281 121.223 -0.152 0.000 2.093 72 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 72 L C 2.347 178.964 176.870 -0.422 0.000 1.085 72 L CA 2.169 56.802 54.840 -0.345 0.000 0.755 72 L CB -0.969 40.884 42.059 -0.344 0.000 0.904 72 L HN 0.292 nan 8.230 nan 0.000 0.435 73 G N -1.053 107.600 108.800 -0.245 0.000 2.422 73 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 73 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 73 G C 1.561 176.333 174.900 -0.213 0.000 1.146 73 G CA 0.706 45.627 45.100 -0.299 0.000 0.769 73 G HN 0.610 nan 8.290 nan 0.000 0.547 74 A N 0.274 123.026 122.820 -0.112 0.000 1.968 74 A HA 0.214 4.533 4.320 -0.001 0.000 0.217 74 A C 2.336 179.859 177.584 -0.102 0.000 1.169 74 A CA 0.839 52.830 52.037 -0.076 0.000 0.638 74 A CB -0.209 18.773 19.000 -0.031 0.000 0.812 74 A HN 0.369 nan 8.150 nan 0.000 0.446 75 I N -0.450 120.031 120.570 -0.147 0.000 2.286 75 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 75 I C 2.253 178.298 176.117 -0.119 0.000 1.104 75 I CA 0.865 62.099 61.300 -0.109 0.000 1.397 75 I CB -0.169 37.715 38.000 -0.194 0.000 1.072 75 I HN 0.269 nan 8.210 nan 0.000 0.417 76 L N 0.339 121.415 121.223 -0.245 0.000 2.083 76 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 76 L C 2.334 179.060 176.870 -0.240 0.000 1.083 76 L CA 1.395 56.115 54.840 -0.201 0.000 0.752 76 L CB -0.514 41.311 42.059 -0.389 0.000 0.899 76 L HN 0.164 nan 8.230 nan 0.000 0.433 77 K N -0.303 119.966 120.400 -0.218 0.000 2.283 77 K HA -0.113 4.207 4.320 -0.001 0.000 0.202 77 K C 1.869 178.337 176.600 -0.220 0.000 1.048 77 K CA 0.578 56.759 56.287 -0.177 0.000 0.948 77 K CB 0.078 32.518 32.500 -0.100 0.000 0.742 77 K HN 0.062 nan 8.250 nan 0.000 0.458 78 K N 1.007 121.285 120.400 -0.204 0.000 2.362 78 K HA -0.045 4.275 4.320 -0.001 0.000 0.200 78 K C 0.148 176.543 176.600 -0.341 0.000 1.046 78 K CA 0.654 56.836 56.287 -0.175 0.000 0.952 78 K CB -0.053 32.417 32.500 -0.051 0.000 0.753 78 K HN 0.105 nan 8.250 nan 0.000 0.466 79 K N -0.598 119.328 120.400 -0.791 0.000 3.096 79 K HA -0.241 4.078 4.320 -0.001 0.000 0.266 79 K C 0.659 176.663 176.600 -0.992 0.000 1.043 79 K CA 0.252 55.486 56.287 -1.755 0.000 0.758 79 K CB -1.860 29.821 32.500 -1.365 0.000 1.260 79 K HN 0.470 nan 8.250 nan 0.000 0.481 80 G N -0.528 107.954 108.800 -0.531 0.000 2.254 80 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.225 80 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.225 80 G C -0.113 174.311 174.900 -0.794 0.000 1.003 80 G CA 0.253 45.104 45.100 -0.415 0.000 0.622 80 G HN 0.554 nan 8.290 nan 0.000 0.507 81 H N 1.498 120.338 119.070 -0.383 0.000 2.799 81 H HA 0.446 5.002 4.556 0.000 0.000 0.225 81 H C 1.414 176.625 175.328 -0.195 0.000 1.904 81 H CA 0.516 56.401 56.048 -0.271 0.000 1.344 81 H CB -0.473 29.184 29.762 -0.176 0.000 1.744 81 H HN 0.770 nan 8.280 nan 0.000 0.542 82 H N -0.716 118.375 119.070 0.036 0.000 2.784 82 H HA 0.121 4.677 4.556 -0.001 0.000 0.273 82 H C 0.536 175.889 175.328 0.041 0.000 1.112 82 H CA -0.177 55.890 56.048 0.031 0.000 1.162 82 H CB 0.566 30.342 29.762 0.024 0.000 1.586 82 H HN 0.288 nan 8.280 nan 0.000 0.548 83 E N 2.611 122.955 120.200 0.239 0.000 2.136 83 E HA -0.260 4.090 4.350 -0.001 0.000 0.208 83 E C 2.411 179.090 176.600 0.130 0.000 1.035 83 E CA 2.051 58.562 56.400 0.185 0.000 0.838 83 E CB -0.459 29.301 29.700 0.099 0.000 0.748 83 E HN 0.615 nan 8.360 nan 0.000 0.459 84 A N 0.822 123.702 122.820 0.100 0.000 1.873 84 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 84 A C 2.081 179.711 177.584 0.076 0.000 1.186 84 A CA 1.741 53.822 52.037 0.073 0.000 0.616 84 A CB -0.595 18.437 19.000 0.054 0.000 0.823 84 A HN 0.184 nan 8.150 nan 0.000 0.442 85 E N -0.439 119.812 120.200 0.087 0.000 2.160 85 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 85 E C 1.701 178.342 176.600 0.069 0.000 0.991 85 E CA 0.949 57.392 56.400 0.072 0.000 0.810 85 E CB -0.294 29.447 29.700 0.069 0.000 0.742 85 E HN 0.452 nan 8.360 nan 0.000 0.466 86 L N 0.506 121.773 121.223 0.074 0.000 2.313 86 L HA -0.050 4.290 4.340 -0.001 0.000 0.214 86 L C 1.689 178.593 176.870 0.056 0.000 1.119 86 L CA 1.351 56.218 54.840 0.045 0.000 0.809 86 L CB -0.133 41.928 42.059 0.003 0.000 0.933 86 L HN -0.013 nan 8.230 nan 0.000 0.449 87 K N 0.127 120.567 120.400 0.066 0.000 1.969 87 K HA -0.152 4.168 4.320 -0.001 0.000 0.216 87 K C -0.392 176.252 176.600 0.073 0.000 1.048 87 K CA 1.935 58.261 56.287 0.065 0.000 0.948 87 K CB -1.420 31.114 32.500 0.057 0.000 0.726 87 K HN 0.275 nan 8.250 nan 0.000 0.442 88 P HA -0.194 nan 4.420 nan 0.000 0.219 88 P C 1.478 178.851 177.300 0.123 0.000 1.146 88 P CA 1.225 64.375 63.100 0.083 0.000 0.808 88 P CB 0.015 31.762 31.700 0.078 0.000 0.779 89 L N -0.482 120.818 121.223 0.127 0.000 2.072 89 L HA -0.062 4.278 4.340 -0.001 0.000 0.205 89 L C 2.377 179.375 176.870 0.212 0.000 1.079 89 L CA 1.958 56.894 54.840 0.160 0.000 0.752 89 L CB -1.041 41.064 42.059 0.077 0.000 0.906 89 L HN -0.045 nan 8.230 nan 0.000 0.436 90 A N -0.629 122.286 122.820 0.159 0.000 1.930 90 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 90 A C 2.177 179.899 177.584 0.231 0.000 1.175 90 A CA 1.663 53.854 52.037 0.256 0.000 0.627 90 A CB -0.517 18.592 19.000 0.182 0.000 0.815 90 A HN 0.617 nan 8.150 nan 0.000 0.443 91 Q N 0.493 120.367 119.800 0.124 0.000 2.020 91 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 91 Q C 2.285 178.261 176.000 -0.039 0.000 0.982 91 Q CA 2.582 58.402 55.803 0.029 0.000 0.838 91 Q CB -0.238 28.508 28.738 0.014 0.000 0.899 91 Q HN 0.760 nan 8.270 nan 0.000 0.423 92 S N -0.682 115.027 115.700 0.016 0.000 2.368 92 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 92 S C 1.571 175.985 174.600 -0.311 0.000 1.029 92 S CA 1.358 59.449 58.200 -0.182 0.000 0.988 92 S CB -0.607 62.534 63.200 -0.098 0.000 0.838 92 S HN 0.533 nan 8.310 nan 0.000 0.462 93 H N 1.692 120.753 119.070 -0.015 0.000 2.462 93 H HA 0.426 4.981 4.556 -0.001 0.000 0.292 93 H C 2.338 177.520 175.328 -0.244 0.000 1.049 93 H CA 0.994 57.091 56.048 0.083 0.000 1.334 93 H CB -0.462 29.492 29.762 0.320 0.000 1.404 93 H HN 0.597 nan 8.280 nan 0.000 0.544 94 A N -0.581 122.030 122.820 -0.350 0.000 1.984 94 A HA -0.017 4.303 4.320 -0.001 0.000 0.214 94 A C 1.999 179.007 177.584 -0.961 0.000 1.173 94 A CA 1.512 52.880 52.037 -1.114 0.000 0.673 94 A CB -0.092 18.343 19.000 -0.942 0.000 0.830 94 A HN 0.385 nan 8.150 nan 0.000 0.453 95 T N -1.476 112.758 114.554 -0.535 0.000 3.038 95 T HA 0.107 4.457 4.350 -0.001 0.000 0.244 95 T C 1.869 176.350 174.700 -0.366 0.000 1.016 95 T CA 1.117 62.979 62.100 -0.398 0.000 1.098 95 T CB 0.203 68.918 68.868 -0.255 0.000 0.954 95 T HN 0.461 nan 8.240 nan 0.000 0.469 96 K N -0.030 120.103 120.400 -0.444 0.000 2.190 96 K HA 0.038 4.358 4.320 -0.001 0.000 0.202 96 K C 2.091 178.441 176.600 -0.415 0.000 1.045 96 K CA 0.437 56.452 56.287 -0.452 0.000 0.976 96 K CB 0.167 32.311 32.500 -0.593 0.000 0.849 96 K HN 0.222 nan 8.250 nan 0.000 0.468 97 H N 0.585 119.472 119.070 -0.306 0.000 2.415 97 H HA 0.151 4.706 4.556 -0.001 0.000 0.297 97 H C 0.025 175.184 175.328 -0.281 0.000 1.048 97 H CA 0.734 56.587 56.048 -0.326 0.000 1.365 97 H CB 0.223 29.708 29.762 -0.460 0.000 1.421 97 H HN 0.001 nan 8.280 nan 0.000 0.533 98 K N 0.440 120.692 120.400 -0.247 0.000 3.851 98 K HA -0.094 4.226 4.320 -0.001 0.000 0.284 98 K C -1.389 175.161 176.600 -0.083 0.000 1.048 98 K CA 0.096 56.203 56.287 -0.300 0.000 0.862 98 K CB -1.363 31.020 32.500 -0.194 0.000 1.439 98 K HN 0.152 nan 8.250 nan 0.000 0.446 99 I N 2.404 122.978 120.570 0.007 0.000 2.312 99 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 99 I C -1.797 174.479 176.117 0.266 0.000 1.008 99 I CA -2.792 58.603 61.300 0.158 0.000 1.226 99 I CB 0.678 38.894 38.000 0.359 0.000 1.371 99 I HN 0.078 nan 8.210 nan 0.000 0.468 100 P HA 0.161 nan 4.420 nan 0.000 0.272 100 P C 1.242 178.569 177.300 0.044 0.000 1.223 100 P CA -0.360 62.720 63.100 -0.033 0.000 0.784 100 P CB 1.381 32.866 31.700 -0.358 0.000 0.923 101 I N 1.497 122.103 120.570 0.059 0.000 2.264 101 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 101 I C 2.209 178.260 176.117 -0.110 0.000 1.111 101 I CA 1.669 62.946 61.300 -0.039 0.000 1.382 101 I CB -1.097 36.845 38.000 -0.096 0.000 1.060 101 I HN 0.570 nan 8.210 nan 0.000 0.418 102 K N 0.145 120.435 120.400 -0.183 0.000 2.113 102 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 102 K C 2.203 178.477 176.600 -0.545 0.000 1.047 102 K CA 1.560 57.632 56.287 -0.359 0.000 0.928 102 K CB -0.102 32.199 32.500 -0.332 0.000 0.716 102 K HN 0.178 nan 8.250 nan 0.000 0.446 103 Y N 0.951 121.003 120.300 -0.414 0.000 2.293 103 Y HA -0.104 4.446 4.550 -0.001 0.000 0.291 103 Y C 2.032 177.897 175.900 -0.058 0.000 1.137 103 Y CA 0.556 58.516 58.100 -0.235 0.000 1.202 103 Y CB -0.521 37.990 38.460 0.086 0.000 0.990 103 Y HN 0.022 nan 8.280 nan 0.000 0.537 104 L N -0.452 120.850 121.223 0.132 0.000 2.083 104 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 104 L C 2.215 179.140 176.870 0.091 0.000 1.083 104 L CA 1.385 56.310 54.840 0.142 0.000 0.752 104 L CB -0.573 41.527 42.059 0.067 0.000 0.899 104 L HN 0.177 nan 8.230 nan 0.000 0.433 105 E N -0.078 120.103 120.200 -0.032 0.000 2.058 105 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 105 E C 2.184 178.862 176.600 0.130 0.000 0.997 105 E CA 1.286 57.689 56.400 0.004 0.000 0.801 105 E CB -0.113 29.532 29.700 -0.091 0.000 0.746 105 E HN 0.301 nan 8.360 nan 0.000 0.450 106 F N 0.708 120.652 119.950 -0.010 0.000 2.095 106 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 106 F C 2.338 178.151 175.800 0.021 0.000 1.104 106 F CA 0.702 58.626 58.000 -0.127 0.000 1.232 106 F CB -0.871 37.880 39.000 -0.416 0.000 0.987 106 F HN 0.042 nan 8.300 nan 0.000 0.475 107 I N -0.888 119.842 120.570 0.267 0.000 2.493 107 I HA -0.250 3.919 4.170 -0.001 0.000 0.254 107 I C 2.193 178.418 176.117 0.180 0.000 1.160 107 I CA 0.861 62.282 61.300 0.203 0.000 1.445 107 I CB -0.198 37.928 38.000 0.211 0.000 1.086 107 I HN 0.002 nan 8.210 nan 0.000 0.433 108 S N 0.583 116.395 115.700 0.187 0.000 2.383 108 S HA -0.187 4.283 4.470 -0.001 0.000 0.227 108 S C 1.693 176.399 174.600 0.177 0.000 1.026 108 S CA 1.369 59.671 58.200 0.171 0.000 0.981 108 S CB -0.226 63.071 63.200 0.163 0.000 0.818 108 S HN 0.540 nan 8.310 nan 0.000 0.472 109 E N 1.465 121.783 120.200 0.196 0.000 2.072 109 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 109 E C 2.331 179.050 176.600 0.199 0.000 0.985 109 E CA 1.013 57.533 56.400 0.201 0.000 0.801 109 E CB -0.251 29.585 29.700 0.228 0.000 0.750 109 E HN 0.508 nan 8.360 nan 0.000 0.452 110 A N 1.012 123.937 122.820 0.175 0.000 1.969 110 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 110 A C 2.137 179.811 177.584 0.150 0.000 1.169 110 A CA 0.922 53.041 52.037 0.137 0.000 0.635 110 A CB -0.472 18.572 19.000 0.074 0.000 0.810 110 A HN 0.125 nan 8.150 nan 0.000 0.445 111 I N -0.492 120.165 120.570 0.145 0.000 2.202 111 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 111 I C 2.209 178.396 176.117 0.117 0.000 1.091 111 I CA 1.244 62.623 61.300 0.132 0.000 1.368 111 I CB -0.235 37.856 38.000 0.152 0.000 1.058 111 I HN 0.267 nan 8.210 nan 0.000 0.410 112 I N -0.047 120.627 120.570 0.173 0.000 2.361 112 I HA -0.338 3.831 4.170 -0.001 0.000 0.251 112 I C 2.556 178.793 176.117 0.199 0.000 1.133 112 I CA 1.422 62.857 61.300 0.225 0.000 1.413 112 I CB -0.445 37.730 38.000 0.291 0.000 1.073 112 I HN 0.316 nan 8.210 nan 0.000 0.424 113 H N 0.188 119.327 119.070 0.115 0.000 2.333 113 H HA -0.091 4.465 4.556 -0.001 0.000 0.302 113 H C 2.145 177.527 175.328 0.090 0.000 1.075 113 H CA 1.672 57.787 56.048 0.111 0.000 1.348 113 H CB 0.069 29.874 29.762 0.072 0.000 1.393 113 H HN 0.021 nan 8.280 nan 0.000 0.509 114 V N 0.705 120.688 119.914 0.116 0.000 2.427 114 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 114 V C 2.550 178.600 176.094 -0.074 0.000 1.051 114 V CA 1.546 63.864 62.300 0.031 0.000 1.048 114 V CB -0.500 31.363 31.823 0.067 0.000 0.666 114 V HN 0.422 nan 8.190 nan 0.000 0.456 115 L N -0.504 120.629 121.223 -0.149 0.000 2.046 115 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 115 L C 2.603 179.293 176.870 -0.301 0.000 1.077 115 L CA 2.147 56.786 54.840 -0.335 0.000 0.747 115 L CB -0.932 40.510 42.059 -1.028 0.000 0.896 115 L HN 0.440 nan 8.230 nan 0.000 0.432 116 H N 0.184 119.104 119.070 -0.249 0.000 2.352 116 H HA -0.153 4.403 4.556 0.000 0.000 0.299 116 H C 2.400 177.692 175.328 -0.060 0.000 1.097 116 H CA 1.985 58.087 56.048 0.090 0.000 1.311 116 H CB 0.081 29.925 29.762 0.138 0.000 1.377 116 H HN 0.158 nan 8.280 nan 0.000 0.504 117 S N 0.029 115.629 115.700 -0.167 0.000 2.355 117 S HA -0.075 4.395 4.470 -0.001 0.000 0.222 117 S C 2.118 176.558 174.600 -0.268 0.000 1.031 117 S CA 1.210 59.267 58.200 -0.238 0.000 0.993 117 S CB -0.035 63.047 63.200 -0.196 0.000 0.859 117 S HN 0.444 nan 8.310 nan 0.000 0.453 118 R N 0.133 120.435 120.500 -0.330 0.000 2.127 118 R HA 0.088 4.427 4.340 -0.001 0.000 0.217 118 R C 0.184 176.054 176.300 -0.718 0.000 1.074 118 R CA 0.787 56.558 56.100 -0.547 0.000 0.991 118 R CB 0.011 29.870 30.300 -0.735 0.000 0.895 118 R HN 0.454 nan 8.270 nan 0.000 0.450 119 H N 0.199 119.216 119.070 -0.088 0.000 2.355 119 H HA 0.199 4.754 4.556 -0.001 0.000 0.232 119 H C -1.883 173.458 175.328 0.022 0.000 1.422 119 H CA -1.904 54.123 56.048 -0.036 0.000 1.261 119 H CB 1.009 30.745 29.762 -0.043 0.000 1.595 119 H HN 0.103 nan 8.280 nan 0.000 0.529 120 P HA -0.079 nan 4.420 nan 0.000 0.220 120 P C 1.706 179.054 177.300 0.080 0.000 1.148 120 P CA 0.972 64.068 63.100 -0.006 0.000 0.803 120 P CB 0.148 31.776 31.700 -0.120 0.000 0.782 121 G N -0.391 108.463 108.800 0.090 0.000 2.551 121 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.216 121 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.216 121 G C 1.367 176.359 174.900 0.154 0.000 1.137 121 G CA 0.180 45.339 45.100 0.099 0.000 0.798 121 G HN 0.227 nan 8.290 nan 0.000 0.536 122 N N -0.454 118.378 118.700 0.219 0.000 2.214 122 N HA 0.158 4.898 4.740 -0.001 0.000 0.214 122 N C -0.768 174.957 175.510 0.359 0.000 1.132 122 N CA -0.225 52.988 53.050 0.272 0.000 0.856 122 N CB 0.602 39.218 38.487 0.214 0.000 1.020 122 N HN 0.211 nan 8.380 nan 0.000 0.509 123 F N 0.794 120.818 119.950 0.123 0.000 2.623 123 F HA 0.444 4.971 4.527 -0.001 0.000 0.361 123 F C 0.993 176.876 175.800 0.137 0.000 1.469 123 F CA -1.012 57.069 58.000 0.136 0.000 1.126 123 F CB 0.038 39.138 39.000 0.167 0.000 1.221 123 F HN -0.176 nan 8.300 nan 0.000 0.536 124 G N 0.484 109.299 108.800 0.025 0.000 2.529 124 G HA2 0.321 4.281 3.960 -0.001 0.000 0.277 124 G HA3 0.321 4.281 3.960 -0.001 0.000 0.277 124 G C 1.122 175.935 174.900 -0.145 0.000 1.383 124 G CA 0.092 45.181 45.100 -0.018 0.000 1.050 124 G HN 0.478 nan 8.290 nan 0.000 0.526 125 A N -0.848 121.917 122.820 -0.092 0.000 1.873 125 A HA -0.038 4.282 4.320 -0.001 0.000 0.215 125 A C 2.040 179.535 177.584 -0.150 0.000 1.186 125 A CA 2.220 54.184 52.037 -0.121 0.000 0.616 125 A CB -0.497 18.464 19.000 -0.066 0.000 0.823 125 A HN 0.506 nan 8.150 nan 0.000 0.442 126 D N 0.080 120.414 120.400 -0.110 0.000 2.117 126 D HA -0.031 4.608 4.640 -0.001 0.000 0.197 126 D C 2.216 178.434 176.300 -0.137 0.000 0.987 126 D CA 1.564 55.503 54.000 -0.102 0.000 0.829 126 D CB -0.446 40.316 40.800 -0.063 0.000 0.961 126 D HN 0.409 nan 8.370 nan 0.000 0.460 127 A N 0.609 123.334 122.820 -0.158 0.000 1.969 127 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 127 A C 2.117 179.480 177.584 -0.369 0.000 1.169 127 A CA 1.675 53.619 52.037 -0.156 0.000 0.635 127 A CB -0.620 18.350 19.000 -0.050 0.000 0.810 127 A HN 0.263 nan 8.150 nan 0.000 0.445 128 Q N -0.569 118.809 119.800 -0.704 0.000 2.119 128 Q HA -0.062 4.277 4.340 -0.001 0.000 0.201 128 Q C 1.985 177.825 176.000 -0.267 0.000 0.972 128 Q CA 1.440 56.756 55.803 -0.812 0.000 0.847 128 Q CB -0.485 27.796 28.738 -0.761 0.000 0.903 128 Q HN 0.545 nan 8.270 nan 0.000 0.433 129 G N 0.244 108.923 108.800 -0.201 0.000 2.408 129 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 129 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 129 G C 1.431 176.268 174.900 -0.106 0.000 1.150 129 G CA 0.744 45.773 45.100 -0.118 0.000 0.776 129 G HN 0.479 nan 8.290 nan 0.000 0.542 130 A N 0.260 123.009 122.820 -0.118 0.000 1.898 130 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 130 A C 2.289 179.812 177.584 -0.103 0.000 1.181 130 A CA 2.138 54.095 52.037 -0.133 0.000 0.620 130 A CB -0.341 18.588 19.000 -0.120 0.000 0.819 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.738 120.340 119.600 0.002 0.000 2.117 131 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 131 M C 1.698 178.038 176.300 0.067 0.000 1.065 131 M CA 2.241 57.605 55.300 0.107 0.000 1.114 131 M CB -0.899 31.917 32.600 0.360 0.000 1.361 131 M HN 0.513 nan 8.290 nan 0.000 0.408 132 N N -0.064 118.668 118.700 0.052 0.000 2.069 132 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 132 N C 1.725 177.236 175.510 0.002 0.000 1.031 132 N CA 1.931 55.008 53.050 0.044 0.000 0.852 132 N CB -0.196 38.305 38.487 0.025 0.000 1.018 132 N HN 0.461 nan 8.380 nan 0.000 0.423 133 K N -0.497 119.871 120.400 -0.053 0.000 2.063 133 K HA -0.052 4.268 4.320 -0.001 0.000 0.208 133 K C 1.898 178.445 176.600 -0.089 0.000 1.048 133 K CA 1.295 57.530 56.287 -0.087 0.000 0.928 133 K CB -0.290 32.114 32.500 -0.159 0.000 0.713 133 K HN 0.317 nan 8.250 nan 0.000 0.442 134 A N 0.679 123.418 122.820 -0.135 0.000 1.972 134 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 134 A C 1.977 179.606 177.584 0.075 0.000 1.169 134 A CA 1.218 53.201 52.037 -0.090 0.000 0.635 134 A CB -0.432 18.501 19.000 -0.111 0.000 0.810 134 A HN 0.258 nan 8.150 nan 0.000 0.446 135 L N -1.164 120.103 121.223 0.074 0.000 2.209 135 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 135 L C 2.457 179.428 176.870 0.167 0.000 1.094 135 L CA 0.880 55.811 54.840 0.151 0.000 0.790 135 L CB -0.443 41.692 42.059 0.128 0.000 0.932 135 L HN 0.441 nan 8.230 nan 0.000 0.447 136 E N 0.223 120.473 120.200 0.084 0.000 2.072 136 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 136 E C 2.086 178.713 176.600 0.045 0.000 0.985 136 E CA 1.004 57.431 56.400 0.046 0.000 0.801 136 E CB -0.084 29.625 29.700 0.015 0.000 0.750 136 E HN 0.223 nan 8.360 nan 0.000 0.452 137 L N 0.874 122.144 121.223 0.078 0.000 1.989 137 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 137 L C 2.164 179.124 176.870 0.150 0.000 1.071 137 L CA 1.651 56.562 54.840 0.118 0.000 0.749 137 L CB -0.719 41.446 42.059 0.177 0.000 0.890 137 L HN 0.097 nan 8.230 nan 0.000 0.431 138 F N 0.693 120.656 119.950 0.022 0.000 2.065 138 F HA -0.265 4.262 4.527 0.001 0.000 0.298 138 F C 2.566 178.294 175.800 -0.120 0.000 1.112 138 F CA 2.058 59.999 58.000 -0.099 0.000 1.212 138 F CB -0.501 38.435 39.000 -0.107 0.000 0.975 138 F HN 0.057 nan 8.300 nan 0.000 0.476 139 R N 0.377 120.685 120.500 -0.320 0.000 2.081 139 R HA -0.205 4.135 4.340 -0.001 0.000 0.235 139 R C 2.371 178.468 176.300 -0.338 0.000 1.131 139 R CA 1.799 57.632 56.100 -0.444 0.000 0.960 139 R CB -0.603 29.585 30.300 -0.187 0.000 0.856 139 R HN 0.377 nan 8.270 nan 0.000 0.436 140 K N 1.095 121.387 120.400 -0.179 0.000 2.026 140 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 140 K C 1.294 177.811 176.600 -0.138 0.000 1.048 140 K CA 2.127 58.338 56.287 -0.126 0.000 0.929 140 K CB -0.027 32.442 32.500 -0.051 0.000 0.713 140 K HN -0.036 nan 8.250 nan 0.000 0.439 141 D N 0.614 120.942 120.400 -0.119 0.000 2.178 141 D HA -0.098 4.542 4.640 -0.001 0.000 0.202 141 D C 1.861 178.042 176.300 -0.198 0.000 0.974 141 D CA 0.739 54.692 54.000 -0.080 0.000 0.841 141 D CB 0.049 40.893 40.800 0.074 0.000 0.953 141 D HN 0.222 nan 8.370 nan 0.000 0.478 142 I N 0.742 121.067 120.570 -0.409 0.000 2.286 142 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 142 I C 2.255 178.073 176.117 -0.499 0.000 1.104 142 I CA 0.607 61.599 61.300 -0.512 0.000 1.397 142 I CB -0.656 36.832 38.000 -0.854 0.000 1.072 142 I HN -0.093 nan 8.210 nan 0.000 0.417 143 A N 0.850 123.405 122.820 -0.441 0.000 1.933 143 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 143 A C 2.516 180.043 177.584 -0.094 0.000 1.175 143 A CA 1.880 53.743 52.037 -0.289 0.000 0.628 143 A CB -0.651 18.232 19.000 -0.194 0.000 0.814 143 A HN 0.430 nan 8.150 nan 0.000 0.444 144 A N -0.651 122.119 122.820 -0.085 0.000 1.969 144 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 144 A C 1.975 179.572 177.584 0.022 0.000 1.169 144 A CA 1.929 53.954 52.037 -0.020 0.000 0.635 144 A CB -0.244 18.744 19.000 -0.021 0.000 0.810 144 A HN 0.362 nan 8.150 nan 0.000 0.445 145 K N -0.881 119.530 120.400 0.018 0.000 2.167 145 K HA 0.035 4.355 4.320 -0.001 0.000 0.203 145 K C 1.621 178.339 176.600 0.196 0.000 1.052 145 K CA 0.809 57.143 56.287 0.079 0.000 0.956 145 K CB -0.642 31.894 32.500 0.059 0.000 0.735 145 K HN 0.511 nan 8.250 nan 0.000 0.451 146 Y N 1.586 121.903 120.300 0.027 0.000 2.128 146 Y HA -0.161 4.388 4.550 -0.002 0.000 0.284 146 Y C 2.209 178.153 175.900 0.072 0.000 1.154 146 Y CA 0.899 59.057 58.100 0.097 0.000 1.149 146 Y CB -0.635 37.913 38.460 0.145 0.000 0.976 146 Y HN 0.094 nan 8.280 nan 0.000 0.505 147 K N 0.515 121.031 120.400 0.194 0.000 2.063 147 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 147 K C 1.830 178.471 176.600 0.068 0.000 1.048 147 K CA 1.869 58.210 56.287 0.091 0.000 0.928 147 K CB -0.106 32.423 32.500 0.048 0.000 0.713 147 K HN 0.348 nan 8.250 nan 0.000 0.442 148 E N 0.218 120.460 120.200 0.070 0.000 2.204 148 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 148 E C 1.739 178.368 176.600 0.048 0.000 0.989 148 E CA 0.806 57.235 56.400 0.049 0.000 0.824 148 E CB 0.098 29.826 29.700 0.047 0.000 0.756 148 E HN 0.306 nan 8.360 nan 0.000 0.477 149 L N -0.977 120.286 121.223 0.068 0.000 2.492 149 L HA 0.136 4.475 4.340 -0.001 0.000 0.223 149 L C 1.339 178.227 176.870 0.030 0.000 1.132 149 L CA 0.468 55.333 54.840 0.043 0.000 0.850 149 L CB 0.221 42.305 42.059 0.042 0.000 0.966 149 L HN 0.311 nan 8.230 nan 0.000 0.454 150 G N -1.004 107.826 108.800 0.050 0.000 2.144 150 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.218 150 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.218 150 G C 0.310 175.257 174.900 0.079 0.000 0.988 150 G CA 0.247 45.372 45.100 0.041 0.000 0.659 150 G HN 0.324 nan 8.290 nan 0.000 0.522 151 Y N 0.096 120.340 120.300 -0.094 0.000 2.609 151 Y HA 0.455 5.006 4.550 0.003 0.000 0.281 151 Y C 1.221 177.059 175.900 -0.103 0.000 1.132 151 Y CA 1.006 59.013 58.100 -0.156 0.000 1.264 151 Y CB 0.332 38.592 38.460 -0.334 0.000 1.325 151 Y HN 0.207 nan 8.280 nan 0.000 0.514 152 Q N 2.143 121.908 119.800 -0.057 0.000 2.363 152 Q HA -0.103 4.236 4.340 -0.001 0.000 0.294 152 Q C -0.305 175.375 176.000 -0.534 0.000 1.219 152 Q CA 1.069 56.787 55.803 -0.143 0.000 0.955 152 Q CB -1.060 27.635 28.738 -0.071 0.000 1.056 152 Q HN 0.717 nan 8.270 nan 0.000 0.297 153 G N 0.000 108.336 108.800 -0.773 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.577 45.100 -0.872 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925