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 1n9h_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIY IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVRVL 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 0.000 176.300 176.300 -0.000 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 2.453 122.362 119.914 -0.009 0.000 2.668 1 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 1 V C -0.802 175.274 176.094 -0.031 0.000 1.071 1 V CA -0.610 61.696 62.300 0.010 0.000 0.894 1 V CB 1.972 33.806 31.823 0.019 0.000 1.008 1 V HN 0.807 nan 8.190 nan 0.000 0.425 2 L N 3.579 124.764 121.223 -0.062 0.000 2.395 2 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 2 L C 0.972 177.777 176.870 -0.109 0.000 1.133 2 L CA 0.700 55.373 54.840 -0.279 0.000 0.812 2 L CB 1.619 43.101 42.059 -0.963 0.000 1.125 2 L HN 0.917 nan 8.230 nan 0.000 0.452 3 S N 0.441 116.066 115.700 -0.126 0.000 2.624 3 S HA 0.157 4.627 4.470 -0.000 0.000 0.263 3 S C 0.964 175.619 174.600 0.093 0.000 1.287 3 S CA -0.272 57.929 58.200 0.002 0.000 0.990 3 S CB 0.903 64.093 63.200 -0.018 0.000 0.950 3 S HN 0.632 nan 8.310 nan 0.000 0.561 4 E N 1.596 121.900 120.200 0.172 0.000 2.110 4 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 4 E C 2.018 178.718 176.600 0.166 0.000 0.988 4 E CA 1.891 58.432 56.400 0.235 0.000 0.804 4 E CB -1.170 28.623 29.700 0.155 0.000 0.745 4 E HN 0.849 nan 8.360 nan 0.000 0.458 5 G N 0.210 109.056 108.800 0.076 0.000 2.440 5 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 5 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 5 G C 1.437 176.347 174.900 0.016 0.000 1.154 5 G CA 0.906 46.030 45.100 0.040 0.000 0.767 5 G HN 0.378 nan 8.290 nan 0.000 0.552 6 E N -0.340 119.828 120.200 -0.053 0.000 2.051 6 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 6 E C 2.217 178.747 176.600 -0.117 0.000 0.991 6 E CA 0.924 57.233 56.400 -0.152 0.000 0.799 6 E CB -0.230 29.292 29.700 -0.298 0.000 0.748 6 E HN 0.722 nan 8.360 nan 0.000 0.449 7 W N 1.273 122.589 121.300 0.026 0.000 2.342 7 W HA -0.186 4.474 4.660 -0.000 0.000 0.297 7 W C 2.551 179.109 176.519 0.065 0.000 1.213 7 W CA 0.312 57.678 57.345 0.034 0.000 1.251 7 W CB -0.000 29.475 29.460 0.025 0.000 1.136 7 W HN 0.070 nan 8.180 nan 0.000 0.526 8 Q N 0.271 120.244 119.800 0.289 0.000 2.170 8 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 8 Q C 2.182 178.343 176.000 0.269 0.000 0.976 8 Q CA 1.285 57.251 55.803 0.271 0.000 0.858 8 Q CB -0.865 27.991 28.738 0.196 0.000 0.907 8 Q HN 0.469 nan 8.270 nan 0.000 0.433 9 L N -0.348 120.962 121.223 0.144 0.000 2.093 9 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 9 L C 2.416 179.405 176.870 0.198 0.000 1.085 9 L CA 0.593 55.504 54.840 0.118 0.000 0.755 9 L CB -0.526 41.547 42.059 0.023 0.000 0.904 9 L HN 0.004 nan 8.230 nan 0.000 0.435 10 V N 0.228 120.259 119.914 0.196 0.000 2.295 10 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 10 V C 2.322 178.591 176.094 0.292 0.000 1.049 10 V CA 1.696 64.142 62.300 0.243 0.000 1.024 10 V CB -0.348 31.610 31.823 0.225 0.000 0.648 10 V HN 0.359 nan 8.190 nan 0.000 0.447 11 L N -1.205 120.186 121.223 0.279 0.000 2.217 11 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 11 L C 2.450 179.416 176.870 0.160 0.000 1.107 11 L CA 1.157 56.129 54.840 0.220 0.000 0.783 11 L CB -0.682 41.472 42.059 0.158 0.000 0.919 11 L HN 0.386 nan 8.230 nan 0.000 0.442 12 H N -1.259 117.889 119.070 0.131 0.000 2.389 12 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 12 H C 2.196 177.558 175.328 0.056 0.000 1.081 12 H CA 1.654 57.752 56.048 0.083 0.000 1.345 12 H CB 0.126 29.931 29.762 0.072 0.000 1.393 12 H HN 0.021 nan 8.280 nan 0.000 0.520 13 V N -0.266 119.776 119.914 0.213 0.000 2.591 13 V HA -0.174 3.945 4.120 -0.000 0.000 0.249 13 V C 1.906 177.971 176.094 -0.050 0.000 1.053 13 V CA 1.130 63.471 62.300 0.069 0.000 1.068 13 V CB -0.315 31.633 31.823 0.207 0.000 0.689 13 V HN 0.656 nan 8.190 nan 0.000 0.462 14 W N 0.347 121.597 121.300 -0.084 0.000 2.374 14 W HA -0.151 4.508 4.660 -0.000 0.000 0.288 14 W C 2.283 178.699 176.519 -0.172 0.000 1.218 14 W CA 1.416 58.684 57.345 -0.129 0.000 1.245 14 W CB -0.175 29.248 29.460 -0.062 0.000 1.126 14 W HN 0.423 nan 8.180 nan 0.000 0.545 15 A N 0.582 123.377 122.820 -0.041 0.000 1.972 15 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 15 A C 1.955 179.403 177.584 -0.226 0.000 1.169 15 A CA 1.457 53.419 52.037 -0.124 0.000 0.635 15 A CB -0.475 18.451 19.000 -0.123 0.000 0.810 15 A HN 0.064 nan 8.150 nan 0.000 0.446 16 K N -0.291 119.916 120.400 -0.322 0.000 2.116 16 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 16 K C 1.934 178.223 176.600 -0.519 0.000 1.052 16 K CA 1.084 57.134 56.287 -0.395 0.000 0.952 16 K CB -1.026 31.090 32.500 -0.640 0.000 0.729 16 K HN 0.336 nan 8.250 nan 0.000 0.446 17 V N 2.236 121.647 119.914 -0.839 0.000 2.324 17 V HA -0.237 3.882 4.120 -0.000 0.000 0.250 17 V C 1.936 177.525 176.094 -0.842 0.000 1.060 17 V CA 1.830 63.347 62.300 -1.305 0.000 1.042 17 V CB -0.527 30.325 31.823 -1.618 0.000 0.650 17 V HN 0.393 nan 8.190 nan 0.000 0.450 18 E N -0.052 119.804 120.200 -0.573 0.000 2.472 18 E HA -0.063 4.286 4.350 -0.000 0.000 0.200 18 E C 2.150 178.645 176.600 -0.174 0.000 1.046 18 E CA 0.737 56.956 56.400 -0.302 0.000 0.871 18 E CB -0.214 29.377 29.700 -0.181 0.000 0.806 18 E HN 0.642 nan 8.360 nan 0.000 0.533 19 A N 1.429 124.156 122.820 -0.155 0.000 2.015 19 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 19 A C 1.021 178.595 177.584 -0.016 0.000 1.163 19 A CA 1.212 53.216 52.037 -0.055 0.000 0.646 19 A CB 0.281 19.275 19.000 -0.010 0.000 0.806 19 A HN 0.154 nan 8.150 nan 0.000 0.448 20 D N -1.893 118.506 120.400 -0.001 0.000 3.036 20 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 20 D C 0.360 176.719 176.300 0.097 0.000 1.337 20 D CA 0.021 54.057 54.000 0.060 0.000 0.829 20 D CB 0.203 41.059 40.800 0.093 0.000 1.478 20 D HN -0.102 nan 8.370 nan 0.000 0.570 21 V N 2.466 122.363 119.914 -0.028 0.000 2.407 21 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 21 V C 2.166 178.268 176.094 0.015 0.000 1.055 21 V CA 2.683 64.943 62.300 -0.065 0.000 1.049 21 V CB -0.328 31.444 31.823 -0.085 0.000 0.662 21 V HN 0.556 nan 8.190 nan 0.000 0.455 22 A N 0.037 122.871 122.820 0.024 0.000 1.883 22 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 22 A C 2.381 179.974 177.584 0.015 0.000 1.186 22 A CA 2.029 54.080 52.037 0.023 0.000 0.624 22 A CB -1.452 17.559 19.000 0.018 0.000 0.822 22 A HN 0.649 nan 8.150 nan 0.000 0.444 23 G N -1.530 107.277 108.800 0.012 0.000 2.408 23 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 23 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 23 G C 1.359 176.199 174.900 -0.100 0.000 1.150 23 G CA 1.265 46.334 45.100 -0.053 0.000 0.776 23 G HN 0.696 nan 8.290 nan 0.000 0.542 24 H N 0.122 119.129 119.070 -0.104 0.000 2.357 24 H HA 0.039 4.595 4.556 -0.001 0.000 0.301 24 H C 2.822 178.069 175.328 -0.134 0.000 1.082 24 H CA 1.358 57.326 56.048 -0.134 0.000 1.342 24 H CB -0.285 29.359 29.762 -0.197 0.000 1.389 24 H HN 0.346 nan 8.280 nan 0.000 0.511 25 G N 0.067 108.869 108.800 0.004 0.000 2.422 25 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 25 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 25 G C 1.439 176.307 174.900 -0.053 0.000 1.146 25 G CA 0.619 45.681 45.100 -0.064 0.000 0.769 25 G HN 0.408 nan 8.290 nan 0.000 0.547 26 Q N 0.092 119.881 119.800 -0.019 0.000 2.084 26 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 26 Q C 2.211 178.183 176.000 -0.048 0.000 0.978 26 Q CA 1.398 57.192 55.803 -0.015 0.000 0.844 26 Q CB -0.098 28.620 28.738 -0.033 0.000 0.898 26 Q HN 0.313 nan 8.270 nan 0.000 0.426 27 D N 0.570 120.923 120.400 -0.080 0.000 2.117 27 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 27 D C 1.817 178.064 176.300 -0.087 0.000 0.987 27 D CA 0.942 54.891 54.000 -0.086 0.000 0.829 27 D CB -0.118 40.612 40.800 -0.116 0.000 0.961 27 D HN 0.221 nan 8.370 nan 0.000 0.460 28 I N -0.094 120.405 120.570 -0.117 0.000 2.226 28 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 28 I C 2.074 178.039 176.117 -0.254 0.000 1.100 28 I CA 0.920 62.120 61.300 -0.166 0.000 1.374 28 I CB -0.163 37.718 38.000 -0.199 0.000 1.057 28 I HN -0.008 nan 8.210 nan 0.000 0.413 29 Y N 0.635 120.751 120.300 -0.306 0.000 2.200 29 Y HA -0.167 4.383 4.550 -0.001 0.000 0.290 29 Y C 2.378 177.923 175.900 -0.592 0.000 1.137 29 Y CA 1.196 58.922 58.100 -0.624 0.000 1.163 29 Y CB -0.515 37.582 38.460 -0.605 0.000 0.988 29 Y HN 0.077 nan 8.280 nan 0.000 0.518 30 I N -0.609 119.893 120.570 -0.114 0.000 2.226 30 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 30 I C 2.567 178.637 176.117 -0.079 0.000 1.100 30 I CA 1.474 62.743 61.300 -0.051 0.000 1.374 30 I CB -0.246 37.736 38.000 -0.031 0.000 1.057 30 I HN 0.032 nan 8.210 nan 0.000 0.413 31 R N 1.259 121.691 120.500 -0.114 0.000 2.081 31 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 31 R C 2.119 178.338 176.300 -0.134 0.000 1.131 31 R CA 1.575 57.591 56.100 -0.140 0.000 0.960 31 R CB -0.792 29.425 30.300 -0.139 0.000 0.856 31 R HN 0.262 nan 8.270 nan 0.000 0.436 32 L N -0.366 120.765 121.223 -0.154 0.000 2.017 32 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 32 L C 1.737 178.620 176.870 0.021 0.000 1.073 32 L CA 1.813 56.603 54.840 -0.083 0.000 0.745 32 L CB -0.660 41.281 42.059 -0.196 0.000 0.894 32 L HN 0.144 nan 8.230 nan 0.000 0.432 33 F N 0.159 120.119 119.950 0.017 0.000 2.325 33 F HA -0.054 4.472 4.527 -0.001 0.000 0.299 33 F C 2.507 178.265 175.800 -0.069 0.000 1.090 33 F CA 1.217 59.204 58.000 -0.021 0.000 1.392 33 F CB -0.987 37.982 39.000 -0.051 0.000 1.053 33 F HN 0.206 nan 8.300 nan 0.000 0.521 34 K N -0.066 120.374 120.400 0.066 0.000 2.116 34 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 34 K C 2.063 178.583 176.600 -0.134 0.000 1.052 34 K CA 1.327 57.594 56.287 -0.033 0.000 0.952 34 K CB -0.041 32.424 32.500 -0.057 0.000 0.729 34 K HN 0.089 nan 8.250 nan 0.000 0.446 35 S N -0.083 115.480 115.700 -0.228 0.000 2.387 35 S HA -0.027 4.442 4.470 -0.000 0.000 0.226 35 S C 0.263 174.393 174.600 -0.783 0.000 1.026 35 S CA 0.572 58.473 58.200 -0.499 0.000 0.972 35 S CB -0.059 62.789 63.200 -0.586 0.000 0.814 35 S HN 0.387 nan 8.310 nan 0.000 0.477 36 H N -0.078 118.870 119.070 -0.204 0.000 2.448 36 H HA 0.260 4.816 4.556 -0.000 0.000 0.237 36 H C -2.378 172.900 175.328 -0.084 0.000 1.391 36 H CA -1.737 54.144 56.048 -0.278 0.000 1.477 36 H CB 0.749 30.143 29.762 -0.613 0.000 1.520 36 H HN 0.168 nan 8.280 nan 0.000 0.502 37 P HA -0.214 nan 4.420 nan 0.000 0.218 37 P C 1.722 179.058 177.300 0.060 0.000 1.146 37 P CA 1.189 64.317 63.100 0.047 0.000 0.813 37 P CB 0.403 32.106 31.700 0.005 0.000 0.778 38 E N 0.095 120.335 120.200 0.066 0.000 2.204 38 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 38 E C 1.478 178.124 176.600 0.077 0.000 0.990 38 E CA 2.093 58.552 56.400 0.098 0.000 0.821 38 E CB -1.695 28.106 29.700 0.167 0.000 0.750 38 E HN 0.337 nan 8.360 nan 0.000 0.477 39 T N -0.083 114.465 114.554 -0.010 0.000 2.833 39 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 39 T C 1.985 176.916 174.700 0.384 0.000 1.054 39 T CA 1.041 63.179 62.100 0.063 0.000 1.135 39 T CB -0.410 68.556 68.868 0.163 0.000 0.869 39 T HN 0.136 nan 8.240 nan 0.000 0.466 40 L N 1.692 123.034 121.223 0.198 0.000 2.191 40 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 40 L C 2.306 179.228 176.870 0.085 0.000 1.103 40 L CA 1.571 56.316 54.840 -0.159 0.000 0.769 40 L CB -0.775 40.920 42.059 -0.606 0.000 0.908 40 L HN 0.332 nan 8.230 nan 0.000 0.438 41 E N -0.816 119.454 120.200 0.117 0.000 2.333 41 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 41 E C 1.580 178.265 176.600 0.142 0.000 1.007 41 E CA 0.494 56.965 56.400 0.119 0.000 0.845 41 E CB -0.015 29.758 29.700 0.121 0.000 0.766 41 E HN 0.393 nan 8.360 nan 0.000 0.507 42 K N 0.176 120.685 120.400 0.182 0.000 2.366 42 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 42 K C 0.019 176.532 176.600 -0.146 0.000 1.044 42 K CA 0.381 56.684 56.287 0.027 0.000 0.973 42 K CB 0.099 32.603 32.500 0.005 0.000 0.767 42 K HN 0.073 nan 8.250 nan 0.000 0.475 43 F N 1.930 121.924 119.950 0.073 0.000 2.335 43 F HA 0.116 4.643 4.527 -0.000 0.000 0.365 43 F C 1.135 176.914 175.800 -0.035 0.000 1.122 43 F CA -0.560 57.469 58.000 0.048 0.000 1.151 43 F CB 0.875 39.982 39.000 0.178 0.000 1.282 43 F HN -0.133 nan 8.300 nan 0.000 0.513 44 D N 1.605 122.027 120.400 0.037 0.000 2.218 44 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 44 D C 2.016 178.269 176.300 -0.077 0.000 0.976 44 D CA 1.210 55.204 54.000 -0.011 0.000 0.853 44 D CB 0.080 40.861 40.800 -0.031 0.000 0.939 44 D HN 0.519 nan 8.370 nan 0.000 0.481 45 R N -0.737 119.618 120.500 -0.242 0.000 2.240 45 R HA 0.039 4.379 4.340 -0.000 0.000 0.203 45 R C 0.890 176.881 176.300 -0.515 0.000 1.011 45 R CA 0.495 56.298 56.100 -0.495 0.000 1.007 45 R CB 0.155 29.941 30.300 -0.856 0.000 0.911 45 R HN 0.197 nan 8.270 nan 0.000 0.468 46 F N 0.231 120.255 119.950 0.124 0.000 2.746 46 F HA 0.172 4.698 4.527 -0.001 0.000 0.320 46 F C 1.558 177.246 175.800 -0.186 0.000 1.097 46 F CA -0.427 57.530 58.000 -0.072 0.000 1.195 46 F CB 0.222 39.056 39.000 -0.277 0.000 1.056 46 F HN -0.136 nan 8.300 nan 0.000 0.562 47 K N 0.825 121.282 120.400 0.094 0.000 2.442 47 K HA -0.159 4.161 4.320 -0.000 0.000 0.198 47 K C 1.546 178.143 176.600 -0.005 0.000 1.042 47 K CA 1.700 57.990 56.287 0.004 0.000 0.958 47 K CB -0.743 31.789 32.500 0.054 0.000 0.766 47 K HN 0.425 nan 8.250 nan 0.000 0.474 48 H N 0.973 120.024 119.070 -0.031 0.000 2.535 48 H HA 0.135 4.691 4.556 -0.000 0.000 0.273 48 H C 0.434 175.746 175.328 -0.028 0.000 0.983 48 H CA -0.255 55.778 56.048 -0.026 0.000 1.238 48 H CB -0.477 29.274 29.762 -0.018 0.000 1.412 48 H HN 0.088 nan 8.280 nan 0.000 0.562 49 L N 2.041 122.928 121.223 -0.559 0.000 2.499 49 L HA 0.030 4.370 4.340 -0.000 0.000 0.273 49 L C 1.263 178.018 176.870 -0.193 0.000 1.195 49 L CA 0.195 54.800 54.840 -0.392 0.000 0.882 49 L CB 0.814 42.656 42.059 -0.363 0.000 1.133 49 L HN 0.140 nan 8.230 nan 0.000 0.483 50 K N 0.850 121.181 120.400 -0.114 0.000 2.308 50 K HA 0.095 4.415 4.320 -0.000 0.000 0.197 50 K C 0.488 177.056 176.600 -0.053 0.000 1.049 50 K CA 0.511 56.758 56.287 -0.066 0.000 0.991 50 K CB 0.555 33.035 32.500 -0.033 0.000 0.836 50 K HN 0.823 nan 8.250 nan 0.000 0.500 51 T N -2.780 111.742 114.554 -0.052 0.000 2.865 51 T HA 0.181 4.531 4.350 -0.000 0.000 0.294 51 T C 0.722 175.402 174.700 -0.032 0.000 1.119 51 T CA -0.909 61.170 62.100 -0.035 0.000 1.007 51 T CB 2.248 71.100 68.868 -0.026 0.000 1.225 51 T HN 0.064 nan 8.240 nan 0.000 0.515 52 E N 0.444 120.631 120.200 -0.022 0.000 2.110 52 E HA -0.105 4.244 4.350 -0.000 0.000 0.193 52 E C 2.183 178.769 176.600 -0.024 0.000 0.988 52 E CA 1.285 57.675 56.400 -0.018 0.000 0.804 52 E CB -0.516 29.173 29.700 -0.018 0.000 0.745 52 E HN 0.745 nan 8.360 nan 0.000 0.458 53 A N 1.210 124.016 122.820 -0.023 0.000 1.908 53 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 53 A C 1.956 179.525 177.584 -0.024 0.000 1.181 53 A CA 1.766 53.790 52.037 -0.022 0.000 0.627 53 A CB -0.539 18.451 19.000 -0.017 0.000 0.818 53 A HN 0.372 nan 8.150 nan 0.000 0.445 54 E N -0.809 119.373 120.200 -0.030 0.000 2.106 54 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 54 E C 2.081 178.651 176.600 -0.051 0.000 0.984 54 E CA 1.352 57.730 56.400 -0.036 0.000 0.806 54 E CB -0.254 29.415 29.700 -0.051 0.000 0.750 54 E HN 0.680 nan 8.360 nan 0.000 0.458 55 M N 0.515 120.079 119.600 -0.059 0.000 2.132 55 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 55 M C 2.299 178.562 176.300 -0.062 0.000 1.065 55 M CA 1.198 56.455 55.300 -0.071 0.000 1.122 55 M CB -0.065 32.519 32.600 -0.027 0.000 1.365 55 M HN -0.145 nan 8.290 nan 0.000 0.411 56 K N 0.874 121.249 120.400 -0.041 0.000 2.147 56 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 56 K C 1.616 178.198 176.600 -0.029 0.000 1.049 56 K CA 1.607 57.872 56.287 -0.036 0.000 0.936 56 K CB -0.274 32.208 32.500 -0.031 0.000 0.722 56 K HN 0.281 nan 8.250 nan 0.000 0.446 57 A N -0.336 122.470 122.820 -0.022 0.000 2.208 57 A HA 0.095 4.415 4.320 -0.000 0.000 0.209 57 A C 0.853 178.438 177.584 0.002 0.000 1.161 57 A CA 0.366 52.398 52.037 -0.008 0.000 0.782 57 A CB -0.241 18.758 19.000 -0.002 0.000 0.816 57 A HN 0.234 nan 8.150 nan 0.000 0.477 58 S N 0.228 115.921 115.700 -0.011 0.000 2.430 58 S HA 0.174 4.644 4.470 -0.000 0.000 0.282 58 S C 1.014 175.622 174.600 0.014 0.000 1.186 58 S CA -0.063 58.144 58.200 0.013 0.000 1.060 58 S CB 0.613 63.800 63.200 -0.021 0.000 0.966 58 S HN 0.470 nan 8.310 nan 0.000 0.501 59 E N 4.009 124.238 120.200 0.049 0.000 2.150 59 E HA -0.107 4.242 4.350 -0.000 0.000 0.193 59 E C 0.999 177.647 176.600 0.079 0.000 0.985 59 E CA 1.699 58.130 56.400 0.051 0.000 0.814 59 E CB -0.037 29.695 29.700 0.054 0.000 0.752 59 E HN 0.734 nan 8.360 nan 0.000 0.466 60 D N -0.242 120.247 120.400 0.148 0.000 2.144 60 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 60 D C 1.840 178.247 176.300 0.179 0.000 0.978 60 D CA 0.619 54.772 54.000 0.255 0.000 0.833 60 D CB -0.214 40.820 40.800 0.389 0.000 0.961 60 D HN 0.214 nan 8.370 nan 0.000 0.470 61 L N 1.236 122.373 121.223 -0.144 0.000 2.093 61 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 61 L C 2.064 178.804 176.870 -0.216 0.000 1.085 61 L CA 1.660 56.108 54.840 -0.653 0.000 0.755 61 L CB -0.361 41.194 42.059 -0.839 0.000 0.904 61 L HN -0.151 nan 8.230 nan 0.000 0.435 62 K N -0.364 119.989 120.400 -0.078 0.000 2.032 62 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 62 K C 2.123 178.752 176.600 0.048 0.000 1.048 62 K CA 1.768 58.055 56.287 0.001 0.000 0.927 62 K CB -0.057 32.446 32.500 0.006 0.000 0.712 62 K HN 0.313 nan 8.250 nan 0.000 0.441 63 K N 0.163 120.602 120.400 0.066 0.000 2.097 63 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 63 K C 2.360 179.042 176.600 0.137 0.000 1.049 63 K CA 1.115 57.461 56.287 0.099 0.000 0.933 63 K CB -0.036 32.531 32.500 0.111 0.000 0.717 63 K HN 0.146 nan 8.250 nan 0.000 0.442 64 Q N 0.262 120.159 119.800 0.160 0.000 2.084 64 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 64 Q C 2.213 178.394 176.000 0.300 0.000 0.978 64 Q CA 1.849 57.799 55.803 0.245 0.000 0.844 64 Q CB -0.495 28.383 28.738 0.232 0.000 0.898 64 Q HN 0.450 nan 8.270 nan 0.000 0.426 65 G N -0.240 108.740 108.800 0.300 0.000 2.422 65 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 65 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 65 G C 1.587 176.544 174.900 0.096 0.000 1.146 65 G CA 1.015 46.234 45.100 0.198 0.000 0.769 65 G HN 0.300 nan 8.290 nan 0.000 0.547 66 V N 0.517 120.490 119.914 0.099 0.000 2.343 66 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 66 V C 2.767 178.921 176.094 0.099 0.000 1.051 66 V CA 2.158 64.505 62.300 0.078 0.000 1.036 66 V CB -0.465 31.399 31.823 0.069 0.000 0.654 66 V HN 0.378 nan 8.190 nan 0.000 0.451 67 R N -0.081 120.496 120.500 0.128 0.000 2.073 67 R HA -0.144 4.195 4.340 -0.000 0.000 0.234 67 R C 2.178 178.561 176.300 0.139 0.000 1.134 67 R CA 1.833 58.017 56.100 0.139 0.000 0.952 67 R CB -0.497 29.907 30.300 0.173 0.000 0.850 67 R HN 0.363 nan 8.270 nan 0.000 0.433 68 V N 1.001 121.006 119.914 0.152 0.000 2.261 68 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 68 V C 2.297 178.440 176.094 0.082 0.000 1.047 68 V CA 1.891 64.262 62.300 0.119 0.000 1.015 68 V CB -0.443 31.433 31.823 0.089 0.000 0.642 68 V HN 0.357 nan 8.190 nan 0.000 0.446 69 L N -0.433 120.848 121.223 0.098 0.000 2.201 69 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 69 L C 2.543 179.566 176.870 0.255 0.000 1.105 69 L CA 1.574 56.539 54.840 0.207 0.000 0.775 69 L CB -0.889 41.254 42.059 0.140 0.000 0.913 69 L HN 0.376 nan 8.230 nan 0.000 0.440 70 T N -0.106 114.540 114.554 0.154 0.000 2.857 70 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 70 T C 2.061 176.809 174.700 0.079 0.000 1.048 70 T CA 1.140 63.321 62.100 0.134 0.000 1.139 70 T CB -0.068 68.859 68.868 0.097 0.000 0.874 70 T HN 0.415 nan 8.240 nan 0.000 0.455 71 A N 1.397 124.252 122.820 0.058 0.000 1.898 71 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 71 A C 2.219 179.759 177.584 -0.073 0.000 1.181 71 A CA 1.178 53.224 52.037 0.014 0.000 0.620 71 A CB -0.773 18.251 19.000 0.040 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.169 121.323 121.223 -0.115 0.000 2.056 72 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 72 L C 2.373 178.985 176.870 -0.430 0.000 1.078 72 L CA 2.261 56.909 54.840 -0.321 0.000 0.749 72 L CB -1.079 40.775 42.059 -0.341 0.000 0.901 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 G N -0.997 107.621 108.800 -0.303 0.000 2.442 73 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.219 73 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.219 73 G C 1.583 176.323 174.900 -0.267 0.000 1.141 73 G CA 0.809 45.639 45.100 -0.451 0.000 0.763 73 G HN 0.633 nan 8.290 nan 0.000 0.554 74 A N 0.512 123.257 122.820 -0.125 0.000 1.930 74 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 74 A C 2.380 179.902 177.584 -0.105 0.000 1.175 74 A CA 1.081 53.068 52.037 -0.083 0.000 0.627 74 A CB -0.280 18.703 19.000 -0.030 0.000 0.815 74 A HN 0.375 nan 8.150 nan 0.000 0.443 75 I N -0.260 120.232 120.570 -0.130 0.000 2.179 75 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 75 I C 2.326 178.379 176.117 -0.106 0.000 1.088 75 I CA 1.155 62.404 61.300 -0.084 0.000 1.357 75 I CB -0.300 37.617 38.000 -0.137 0.000 1.051 75 I HN 0.286 nan 8.210 nan 0.000 0.409 76 L N 0.344 121.427 121.223 -0.233 0.000 2.083 76 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 76 L C 2.375 179.093 176.870 -0.254 0.000 1.083 76 L CA 1.454 56.178 54.840 -0.193 0.000 0.752 76 L CB -0.583 41.255 42.059 -0.367 0.000 0.899 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.249 120.013 120.400 -0.230 0.000 2.362 77 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 77 K C 1.817 178.273 176.600 -0.239 0.000 1.046 77 K CA 0.573 56.742 56.287 -0.197 0.000 0.952 77 K CB 0.066 32.494 32.500 -0.120 0.000 0.753 77 K HN 0.106 nan 8.250 nan 0.000 0.466 78 K N 1.039 121.300 120.400 -0.232 0.000 2.439 78 K HA -0.016 4.303 4.320 -0.000 0.000 0.197 78 K C -0.017 176.341 176.600 -0.404 0.000 1.041 78 K CA 0.443 56.602 56.287 -0.214 0.000 0.970 78 K CB 0.029 32.481 32.500 -0.079 0.000 0.773 78 K HN 0.118 nan 8.250 nan 0.000 0.479 79 K N 0.057 119.939 120.400 -0.863 0.000 3.278 79 K HA -0.252 4.068 4.320 -0.000 0.000 0.270 79 K C 0.671 176.661 176.600 -1.015 0.000 0.955 79 K CA 0.303 55.478 56.287 -1.853 0.000 0.723 79 K CB -1.995 29.579 32.500 -1.542 0.000 1.382 79 K HN 0.519 nan 8.250 nan 0.000 0.461 80 G N -0.295 108.130 108.800 -0.624 0.000 2.241 80 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.244 80 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.244 80 G C -0.045 174.345 174.900 -0.850 0.000 0.998 80 G CA 0.457 45.246 45.100 -0.518 0.000 0.621 80 G HN 0.626 nan 8.290 nan 0.000 0.519 81 H N 1.103 119.912 119.070 -0.435 0.000 2.640 81 H HA 0.430 4.986 4.556 0.000 0.000 0.220 81 H C 1.311 176.534 175.328 -0.175 0.000 1.852 81 H CA 0.372 56.251 56.048 -0.281 0.000 1.275 81 H CB -0.437 29.211 29.762 -0.189 0.000 1.675 81 H HN 0.769 nan 8.280 nan 0.000 0.523 82 H N -1.095 117.984 119.070 0.015 0.000 2.486 82 H HA 0.173 4.729 4.556 -0.001 0.000 0.284 82 H C 0.371 175.714 175.328 0.026 0.000 1.103 82 H CA -0.190 55.867 56.048 0.015 0.000 1.089 82 H CB 0.501 30.272 29.762 0.014 0.000 1.603 82 H HN 0.283 nan 8.280 nan 0.000 0.557 83 E N 2.212 122.536 120.200 0.206 0.000 2.058 83 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 83 E C 2.459 179.122 176.600 0.105 0.000 0.997 83 E CA 1.737 58.228 56.400 0.152 0.000 0.801 83 E CB -0.160 29.593 29.700 0.088 0.000 0.746 83 E HN 0.614 nan 8.360 nan 0.000 0.450 84 A N 0.840 123.711 122.820 0.085 0.000 1.902 84 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 84 A C 1.954 179.576 177.584 0.063 0.000 1.181 84 A CA 1.716 53.790 52.037 0.061 0.000 0.623 84 A CB -0.456 18.571 19.000 0.045 0.000 0.818 84 A HN 0.140 nan 8.150 nan 0.000 0.443 85 E N -0.530 119.715 120.200 0.075 0.000 2.150 85 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 85 E C 1.663 178.297 176.600 0.057 0.000 0.985 85 E CA 0.633 57.070 56.400 0.062 0.000 0.814 85 E CB -0.218 29.519 29.700 0.061 0.000 0.752 85 E HN 0.424 nan 8.360 nan 0.000 0.466 86 L N 0.762 122.017 121.223 0.054 0.000 2.313 86 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 86 L C 1.703 178.593 176.870 0.034 0.000 1.119 86 L CA 1.385 56.236 54.840 0.018 0.000 0.809 86 L CB -0.262 41.774 42.059 -0.038 0.000 0.933 86 L HN -0.004 nan 8.230 nan 0.000 0.449 87 K N -0.005 120.425 120.400 0.049 0.000 1.991 87 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 87 K C -0.385 176.252 176.600 0.062 0.000 1.049 87 K CA 1.887 58.205 56.287 0.052 0.000 0.932 87 K CB -1.272 31.256 32.500 0.048 0.000 0.717 87 K HN 0.308 nan 8.250 nan 0.000 0.441 88 P HA -0.150 nan 4.420 nan 0.000 0.217 88 P C 1.474 178.843 177.300 0.115 0.000 1.151 88 P CA 0.999 64.146 63.100 0.078 0.000 0.828 88 P CB 0.070 31.815 31.700 0.074 0.000 0.788 89 L N 0.271 121.562 121.223 0.113 0.000 2.027 89 L HA -0.013 4.326 4.340 -0.000 0.000 0.206 89 L C 2.533 179.508 176.870 0.174 0.000 1.074 89 L CA 1.987 56.909 54.840 0.135 0.000 0.745 89 L CB -1.527 40.566 42.059 0.057 0.000 0.898 89 L HN -0.104 nan 8.230 nan 0.000 0.433 90 A N -1.129 121.767 122.820 0.127 0.000 1.902 90 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 90 A C 2.321 180.051 177.584 0.243 0.000 1.181 90 A CA 1.897 54.069 52.037 0.226 0.000 0.623 90 A CB -0.718 18.369 19.000 0.145 0.000 0.818 90 A HN 0.653 nan 8.150 nan 0.000 0.443 91 Q N 0.279 120.159 119.800 0.133 0.000 2.079 91 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 91 Q C 2.292 178.294 176.000 0.002 0.000 0.974 91 Q CA 2.280 58.114 55.803 0.052 0.000 0.840 91 Q CB -0.204 28.552 28.738 0.030 0.000 0.898 91 Q HN 0.787 nan 8.270 nan 0.000 0.430 92 S N -0.721 115.016 115.700 0.061 0.000 2.368 92 S HA -0.182 4.287 4.470 -0.000 0.000 0.224 92 S C 1.551 176.052 174.600 -0.166 0.000 1.029 92 S CA 1.363 59.516 58.200 -0.078 0.000 0.988 92 S CB -0.590 62.631 63.200 0.034 0.000 0.838 92 S HN 0.522 nan 8.310 nan 0.000 0.462 93 H N 1.664 120.760 119.070 0.043 0.000 2.462 93 H HA 0.419 4.975 4.556 -0.001 0.000 0.292 93 H C 2.383 177.614 175.328 -0.160 0.000 1.049 93 H CA 1.043 57.167 56.048 0.128 0.000 1.334 93 H CB -0.461 29.494 29.762 0.320 0.000 1.404 93 H HN 0.587 nan 8.280 nan 0.000 0.544 94 A N -0.507 122.167 122.820 -0.244 0.000 1.874 94 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 94 A C 2.164 179.230 177.584 -0.863 0.000 1.189 94 A CA 1.794 53.262 52.037 -0.948 0.000 0.615 94 A CB -0.361 18.226 19.000 -0.690 0.000 0.830 94 A HN 0.393 nan 8.150 nan 0.000 0.443 95 T N -1.338 112.936 114.554 -0.466 0.000 3.033 95 T HA 0.081 4.431 4.350 -0.000 0.000 0.248 95 T C 1.939 176.442 174.700 -0.329 0.000 1.040 95 T CA 1.116 62.998 62.100 -0.363 0.000 1.133 95 T CB 0.117 68.848 68.868 -0.229 0.000 0.895 95 T HN 0.453 nan 8.240 nan 0.000 0.465 96 K N 0.240 120.406 120.400 -0.390 0.000 2.044 96 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 96 K C 2.027 178.373 176.600 -0.423 0.000 1.045 96 K CA 0.871 56.891 56.287 -0.445 0.000 0.951 96 K CB 0.089 32.209 32.500 -0.635 0.000 0.738 96 K HN 0.305 nan 8.250 nan 0.000 0.443 97 H N 0.536 119.453 119.070 -0.255 0.000 2.547 97 H HA 0.178 4.733 4.556 -0.001 0.000 0.272 97 H C -0.088 175.095 175.328 -0.241 0.000 0.971 97 H CA 0.422 56.307 56.048 -0.272 0.000 1.245 97 H CB 0.352 29.872 29.762 -0.403 0.000 1.440 97 H HN 0.116 nan 8.280 nan 0.000 0.540 98 K N 0.942 121.199 120.400 -0.238 0.000 3.585 98 K HA -0.114 4.206 4.320 -0.000 0.000 0.275 98 K C -0.957 175.590 176.600 -0.089 0.000 1.026 98 K CA 0.103 56.199 56.287 -0.317 0.000 0.800 98 K CB -1.169 31.212 32.500 -0.198 0.000 1.401 98 K HN 0.147 nan 8.250 nan 0.000 0.453 99 I N 1.954 122.521 120.570 -0.004 0.000 2.306 99 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 99 I C -1.655 174.639 176.117 0.296 0.000 1.036 99 I CA -2.719 58.693 61.300 0.187 0.000 1.221 99 I CB 0.304 38.515 38.000 0.353 0.000 1.385 99 I HN 0.026 nan 8.210 nan 0.000 0.472 100 P HA 0.143 nan 4.420 nan 0.000 0.270 100 P C 1.288 178.643 177.300 0.092 0.000 1.223 100 P CA -0.319 62.785 63.100 0.007 0.000 0.785 100 P CB 1.371 32.875 31.700 -0.326 0.000 0.923 101 I N 0.825 121.440 120.570 0.076 0.000 2.286 101 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 101 I C 2.214 178.276 176.117 -0.092 0.000 1.115 101 I CA 1.692 62.986 61.300 -0.010 0.000 1.392 101 I CB -1.083 36.878 38.000 -0.065 0.000 1.065 101 I HN 0.564 nan 8.210 nan 0.000 0.418 102 K N 0.364 120.662 120.400 -0.170 0.000 2.103 102 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 102 K C 2.176 178.457 176.600 -0.532 0.000 1.048 102 K CA 1.609 57.683 56.287 -0.355 0.000 0.930 102 K CB -0.095 32.215 32.500 -0.316 0.000 0.716 102 K HN 0.154 nan 8.250 nan 0.000 0.444 103 Y N 0.778 120.846 120.300 -0.388 0.000 2.395 103 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 103 Y C 1.916 177.809 175.900 -0.012 0.000 1.123 103 Y CA 0.403 58.394 58.100 -0.181 0.000 1.227 103 Y CB -0.361 38.167 38.460 0.113 0.000 1.012 103 Y HN 0.024 nan 8.280 nan 0.000 0.552 104 L N -0.469 120.847 121.223 0.155 0.000 2.141 104 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 104 L C 2.118 179.051 176.870 0.105 0.000 1.094 104 L CA 1.265 56.199 54.840 0.157 0.000 0.763 104 L CB -0.439 41.674 42.059 0.090 0.000 0.908 104 L HN 0.190 nan 8.230 nan 0.000 0.437 105 E N -0.141 120.051 120.200 -0.014 0.000 2.072 105 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 105 E C 2.153 178.823 176.600 0.116 0.000 0.985 105 E CA 1.141 57.542 56.400 0.002 0.000 0.801 105 E CB -0.061 29.575 29.700 -0.106 0.000 0.750 105 E HN 0.307 nan 8.360 nan 0.000 0.452 106 F N 0.700 120.646 119.950 -0.008 0.000 2.134 106 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 106 F C 2.280 178.098 175.800 0.029 0.000 1.097 106 F CA 0.597 58.529 58.000 -0.114 0.000 1.264 106 F CB -0.743 38.033 39.000 -0.373 0.000 1.001 106 F HN 0.034 nan 8.300 nan 0.000 0.479 107 I N -0.875 119.849 120.570 0.255 0.000 2.439 107 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 107 I C 2.198 178.395 176.117 0.134 0.000 1.139 107 I CA 0.841 62.239 61.300 0.163 0.000 1.438 107 I CB -0.191 37.900 38.000 0.152 0.000 1.085 107 I HN 0.003 nan 8.210 nan 0.000 0.427 108 S N 0.628 116.422 115.700 0.156 0.000 2.368 108 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 108 S C 1.705 176.398 174.600 0.154 0.000 1.030 108 S CA 1.506 59.792 58.200 0.144 0.000 0.999 108 S CB -0.284 63.005 63.200 0.148 0.000 0.844 108 S HN 0.527 nan 8.310 nan 0.000 0.459 109 E N 1.331 121.637 120.200 0.176 0.000 2.110 109 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 109 E C 2.341 179.041 176.600 0.167 0.000 0.988 109 E CA 0.989 57.499 56.400 0.183 0.000 0.804 109 E CB -0.257 29.576 29.700 0.221 0.000 0.745 109 E HN 0.518 nan 8.360 nan 0.000 0.458 110 A N 1.082 123.983 122.820 0.135 0.000 1.902 110 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 110 A C 2.168 179.804 177.584 0.088 0.000 1.181 110 A CA 1.026 53.110 52.037 0.078 0.000 0.623 110 A CB -0.539 18.469 19.000 0.013 0.000 0.818 110 A HN 0.130 nan 8.150 nan 0.000 0.443 111 I N -0.372 120.247 120.570 0.081 0.000 2.179 111 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 111 I C 2.312 178.475 176.117 0.077 0.000 1.088 111 I CA 1.453 62.798 61.300 0.075 0.000 1.357 111 I CB -0.312 37.753 38.000 0.108 0.000 1.051 111 I HN 0.296 nan 8.210 nan 0.000 0.409 112 I N -0.094 120.566 120.570 0.149 0.000 2.226 112 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 112 I C 2.644 178.875 176.117 0.190 0.000 1.100 112 I CA 1.650 63.080 61.300 0.216 0.000 1.374 112 I CB -0.530 37.650 38.000 0.299 0.000 1.057 112 I HN 0.312 nan 8.210 nan 0.000 0.413 113 H N 0.371 119.493 119.070 0.087 0.000 2.353 113 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 113 H C 2.157 177.517 175.328 0.054 0.000 1.090 113 H CA 1.900 57.993 56.048 0.076 0.000 1.327 113 H CB 0.067 29.852 29.762 0.039 0.000 1.383 113 H HN 0.040 nan 8.280 nan 0.000 0.508 114 V N 0.682 120.669 119.914 0.120 0.000 2.427 114 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 114 V C 2.563 178.594 176.094 -0.105 0.000 1.051 114 V CA 1.644 63.949 62.300 0.008 0.000 1.048 114 V CB -0.480 31.351 31.823 0.014 0.000 0.666 114 V HN 0.438 nan 8.190 nan 0.000 0.456 115 L N -0.535 120.569 121.223 -0.199 0.000 2.093 115 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 115 L C 2.626 179.279 176.870 -0.363 0.000 1.085 115 L CA 1.836 56.423 54.840 -0.422 0.000 0.755 115 L CB -0.929 40.495 42.059 -1.057 0.000 0.904 115 L HN 0.479 nan 8.230 nan 0.000 0.435 116 H N -0.598 118.323 119.070 -0.248 0.000 2.387 116 H HA -0.175 4.381 4.556 0.000 0.000 0.299 116 H C 2.395 177.690 175.328 -0.055 0.000 1.090 116 H CA 1.822 57.926 56.048 0.093 0.000 1.332 116 H CB 0.386 30.229 29.762 0.135 0.000 1.386 116 H HN 0.243 nan 8.280 nan 0.000 0.516 117 S N -0.097 115.511 115.700 -0.153 0.000 2.357 117 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 117 S C 2.263 176.712 174.600 -0.252 0.000 1.031 117 S CA 0.733 58.804 58.200 -0.216 0.000 0.982 117 S CB 0.043 63.123 63.200 -0.199 0.000 0.853 117 S HN 0.472 nan 8.310 nan 0.000 0.458 118 R N -0.701 119.613 120.500 -0.310 0.000 2.127 118 R HA 0.130 4.470 4.340 -0.000 0.000 0.217 118 R C 0.356 176.267 176.300 -0.650 0.000 1.074 118 R CA 0.777 56.567 56.100 -0.516 0.000 0.991 118 R CB 0.038 29.921 30.300 -0.696 0.000 0.895 118 R HN 0.430 nan 8.270 nan 0.000 0.450 119 H N 0.007 119.026 119.070 -0.085 0.000 2.471 119 H HA 0.182 4.737 4.556 -0.001 0.000 0.234 119 H C -1.887 173.455 175.328 0.023 0.000 1.388 119 H CA -1.956 54.078 56.048 -0.024 0.000 1.198 119 H CB 0.988 30.739 29.762 -0.019 0.000 1.714 119 H HN 0.108 nan 8.280 nan 0.000 0.536 120 P HA -0.100 nan 4.420 nan 0.000 0.222 120 P C 1.693 179.034 177.300 0.068 0.000 1.147 120 P CA 0.960 64.068 63.100 0.015 0.000 0.790 120 P CB 0.068 31.723 31.700 -0.076 0.000 0.780 121 G N -0.176 108.677 108.800 0.087 0.000 2.471 121 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 121 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 121 G C 1.350 176.313 174.900 0.105 0.000 1.125 121 G CA 0.365 45.515 45.100 0.083 0.000 0.775 121 G HN 0.295 nan 8.290 nan 0.000 0.548 122 N N -1.141 117.657 118.700 0.164 0.000 2.184 122 N HA 0.146 4.886 4.740 -0.000 0.000 0.234 122 N C -0.952 174.737 175.510 0.298 0.000 1.282 122 N CA -0.258 52.899 53.050 0.179 0.000 0.877 122 N CB 0.977 39.556 38.487 0.153 0.000 1.184 122 N HN 0.188 nan 8.380 nan 0.000 0.510 123 F N 1.231 121.221 119.950 0.066 0.000 2.576 123 F HA 0.416 4.943 4.527 -0.001 0.000 0.365 123 F C 0.885 176.721 175.800 0.060 0.000 1.506 123 F CA -0.779 57.267 58.000 0.076 0.000 1.113 123 F CB 0.229 39.295 39.000 0.111 0.000 1.293 123 F HN -0.162 nan 8.300 nan 0.000 0.540 124 G N 0.299 109.097 108.800 -0.003 0.000 2.553 124 G HA2 0.376 4.336 3.960 -0.000 0.000 0.278 124 G HA3 0.376 4.336 3.960 -0.000 0.000 0.278 124 G C 1.120 175.938 174.900 -0.136 0.000 1.349 124 G CA 0.029 45.107 45.100 -0.036 0.000 1.037 124 G HN 0.437 nan 8.290 nan 0.000 0.508 125 A N -0.619 122.148 122.820 -0.088 0.000 1.883 125 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 125 A C 2.023 179.518 177.584 -0.150 0.000 1.186 125 A CA 2.338 54.310 52.037 -0.109 0.000 0.624 125 A CB -0.557 18.409 19.000 -0.058 0.000 0.822 125 A HN 0.521 nan 8.150 nan 0.000 0.444 126 D N -0.047 120.281 120.400 -0.121 0.000 2.117 126 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 126 D C 2.253 178.455 176.300 -0.162 0.000 0.987 126 D CA 1.554 55.483 54.000 -0.118 0.000 0.829 126 D CB -0.494 40.256 40.800 -0.083 0.000 0.961 126 D HN 0.424 nan 8.370 nan 0.000 0.460 127 A N 0.751 123.455 122.820 -0.194 0.000 1.902 127 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 127 A C 2.149 179.452 177.584 -0.468 0.000 1.181 127 A CA 1.820 53.722 52.037 -0.225 0.000 0.623 127 A CB -0.728 18.193 19.000 -0.132 0.000 0.818 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 Q N -0.551 118.759 119.800 -0.817 0.000 2.084 128 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 128 Q C 2.039 177.849 176.000 -0.316 0.000 0.978 128 Q CA 1.736 56.987 55.803 -0.919 0.000 0.844 128 Q CB -0.568 27.725 28.738 -0.741 0.000 0.898 128 Q HN 0.569 nan 8.270 nan 0.000 0.426 129 G N 0.304 108.968 108.800 -0.227 0.000 2.440 129 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 129 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 129 G C 1.453 176.278 174.900 -0.125 0.000 1.154 129 G CA 0.965 45.985 45.100 -0.133 0.000 0.767 129 G HN 0.514 nan 8.290 nan 0.000 0.552 130 A N 0.218 122.952 122.820 -0.145 0.000 1.902 130 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 130 A C 2.333 179.843 177.584 -0.123 0.000 1.181 130 A CA 2.297 54.240 52.037 -0.157 0.000 0.623 130 A CB -0.386 18.530 19.000 -0.139 0.000 0.818 130 A HN 0.404 nan 8.150 nan 0.000 0.443 131 M N 0.638 120.224 119.600 -0.023 0.000 2.117 131 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 131 M C 1.711 178.049 176.300 0.064 0.000 1.065 131 M CA 2.289 57.648 55.300 0.098 0.000 1.114 131 M CB -0.800 32.022 32.600 0.369 0.000 1.361 131 M HN 0.518 nan 8.290 nan 0.000 0.408 132 N N 0.029 118.755 118.700 0.042 0.000 2.104 132 N HA -0.216 4.523 4.740 -0.000 0.000 0.190 132 N C 1.724 177.232 175.510 -0.004 0.000 1.024 132 N CA 1.896 54.969 53.050 0.039 0.000 0.853 132 N CB -0.238 38.262 38.487 0.020 0.000 1.008 132 N HN 0.488 nan 8.380 nan 0.000 0.424 133 K N -0.502 119.860 120.400 -0.063 0.000 2.057 133 K HA -0.043 4.276 4.320 -0.000 0.000 0.207 133 K C 1.880 178.416 176.600 -0.106 0.000 1.049 133 K CA 1.207 57.434 56.287 -0.099 0.000 0.931 133 K CB -0.270 32.130 32.500 -0.168 0.000 0.714 133 K HN 0.293 nan 8.250 nan 0.000 0.440 134 A N 1.012 123.739 122.820 -0.155 0.000 1.902 134 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 134 A C 2.044 179.675 177.584 0.078 0.000 1.181 134 A CA 1.243 53.222 52.037 -0.096 0.000 0.623 134 A CB -0.548 18.382 19.000 -0.117 0.000 0.818 134 A HN 0.275 nan 8.150 nan 0.000 0.443 135 L N -0.971 120.294 121.223 0.071 0.000 2.141 135 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 135 L C 2.588 179.563 176.870 0.175 0.000 1.094 135 L CA 1.600 56.525 54.840 0.142 0.000 0.763 135 L CB -0.470 41.658 42.059 0.115 0.000 0.908 135 L HN 0.593 nan 8.230 nan 0.000 0.437 136 E N 0.721 120.975 120.200 0.091 0.000 2.072 136 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 136 E C 2.221 178.853 176.600 0.054 0.000 0.985 136 E CA 1.006 57.438 56.400 0.054 0.000 0.801 136 E CB 0.013 29.725 29.700 0.019 0.000 0.750 136 E HN 0.300 nan 8.360 nan 0.000 0.452 137 L N 0.519 121.793 121.223 0.085 0.000 2.017 137 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 137 L C 2.135 179.096 176.870 0.151 0.000 1.073 137 L CA 1.812 56.726 54.840 0.123 0.000 0.745 137 L CB -0.804 41.362 42.059 0.178 0.000 0.894 137 L HN 0.283 nan 8.230 nan 0.000 0.432 138 F N 0.628 120.591 119.950 0.021 0.000 2.095 138 F HA -0.232 4.295 4.527 0.001 0.000 0.298 138 F C 2.504 178.226 175.800 -0.129 0.000 1.104 138 F CA 1.919 59.854 58.000 -0.108 0.000 1.232 138 F CB -0.370 38.561 39.000 -0.114 0.000 0.987 138 F HN 0.027 nan 8.300 nan 0.000 0.475 139 R N 0.310 120.653 120.500 -0.261 0.000 2.092 139 R HA -0.143 4.196 4.340 -0.000 0.000 0.231 139 R C 2.386 178.500 176.300 -0.309 0.000 1.119 139 R CA 1.463 57.325 56.100 -0.398 0.000 0.970 139 R CB -0.477 29.732 30.300 -0.153 0.000 0.864 139 R HN 0.348 nan 8.270 nan 0.000 0.440 140 K N 0.994 121.294 120.400 -0.166 0.000 2.057 140 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 140 K C 1.111 177.626 176.600 -0.141 0.000 1.050 140 K CA 1.853 58.069 56.287 -0.120 0.000 0.935 140 K CB 0.086 32.556 32.500 -0.049 0.000 0.715 140 K HN -0.007 nan 8.250 nan 0.000 0.439 141 D N 0.896 121.217 120.400 -0.133 0.000 2.149 141 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 141 D C 1.953 178.114 176.300 -0.230 0.000 0.972 141 D CA 0.660 54.597 54.000 -0.105 0.000 0.835 141 D CB -0.006 40.821 40.800 0.045 0.000 0.966 141 D HN 0.192 nan 8.370 nan 0.000 0.476 142 I N 1.299 121.602 120.570 -0.446 0.000 2.226 142 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 142 I C 2.400 178.178 176.117 -0.565 0.000 1.100 142 I CA 0.742 61.693 61.300 -0.582 0.000 1.374 142 I CB -1.099 36.348 38.000 -0.920 0.000 1.057 142 I HN -0.106 nan 8.210 nan 0.000 0.413 143 A N 0.793 123.334 122.820 -0.464 0.000 1.933 143 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 143 A C 2.564 180.086 177.584 -0.103 0.000 1.175 143 A CA 1.920 53.783 52.037 -0.290 0.000 0.628 143 A CB -0.693 18.188 19.000 -0.198 0.000 0.814 143 A HN 0.424 nan 8.150 nan 0.000 0.444 144 A N -0.364 122.397 122.820 -0.098 0.000 1.902 144 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 144 A C 2.075 179.665 177.584 0.009 0.000 1.181 144 A CA 2.264 54.282 52.037 -0.032 0.000 0.623 144 A CB -0.356 18.626 19.000 -0.029 0.000 0.818 144 A HN 0.417 nan 8.150 nan 0.000 0.443 145 K N -1.288 119.108 120.400 -0.007 0.000 2.103 145 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 145 K C 1.672 178.379 176.600 0.179 0.000 1.052 145 K CA 1.127 57.449 56.287 0.058 0.000 0.945 145 K CB -0.580 31.938 32.500 0.029 0.000 0.722 145 K HN 0.434 nan 8.250 nan 0.000 0.443 146 Y N 1.298 121.608 120.300 0.018 0.000 2.114 146 Y HA -0.219 4.330 4.550 -0.002 0.000 0.282 146 Y C 2.215 178.151 175.900 0.060 0.000 1.165 146 Y CA 1.514 59.663 58.100 0.082 0.000 1.148 146 Y CB -0.622 37.894 38.460 0.094 0.000 0.972 146 Y HN 0.138 nan 8.280 nan 0.000 0.504 147 K N 0.457 120.967 120.400 0.183 0.000 2.057 147 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 147 K C 1.854 178.494 176.600 0.066 0.000 1.049 147 K CA 1.787 58.123 56.287 0.083 0.000 0.931 147 K CB -0.113 32.412 32.500 0.041 0.000 0.714 147 K HN 0.378 nan 8.250 nan 0.000 0.440 148 E N 0.410 120.651 120.200 0.068 0.000 2.110 148 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 148 E C 1.840 178.471 176.600 0.051 0.000 0.988 148 E CA 1.057 57.486 56.400 0.049 0.000 0.804 148 E CB -0.006 29.721 29.700 0.045 0.000 0.745 148 E HN 0.320 nan 8.360 nan 0.000 0.458 149 L N -0.764 120.503 121.223 0.073 0.000 2.554 149 L HA 0.095 4.435 4.340 -0.000 0.000 0.226 149 L C 1.462 178.357 176.870 0.042 0.000 1.137 149 L CA 0.500 55.373 54.840 0.054 0.000 0.863 149 L CB 0.137 42.236 42.059 0.067 0.000 0.985 149 L HN 0.346 nan 8.230 nan 0.000 0.451 150 G N -1.149 107.684 108.800 0.056 0.000 2.179 150 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 150 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 150 G C -0.103 174.842 174.900 0.075 0.000 0.990 150 G CA -0.390 44.737 45.100 0.046 0.000 0.646 150 G HN 0.200 nan 8.290 nan 0.000 0.517 151 Y N 2.884 123.133 120.300 -0.085 0.000 2.328 151 Y HA 0.477 5.029 4.550 0.003 0.000 0.337 151 Y C 1.774 177.622 175.900 -0.088 0.000 1.008 151 Y CA -0.619 57.389 58.100 -0.152 0.000 1.129 151 Y CB 1.165 39.418 38.460 -0.346 0.000 1.185 151 Y HN 0.230 nan 8.280 nan 0.000 0.476 152 Q N 4.322 123.863 119.800 -0.432 0.000 2.084 152 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 152 Q C 0.935 176.649 176.000 -0.478 0.000 0.978 152 Q CA 1.261 56.837 55.803 -0.379 0.000 0.844 152 Q CB -0.759 27.796 28.738 -0.306 0.000 0.898 152 Q HN 1.004 nan 8.270 nan 0.000 0.426 153 G N 0.000 108.173 108.800 -1.044 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.762 45.100 -0.564 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925