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 3ogh_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXNRIEHY HDWLRDAHAX EKQAESXLES XASRIDNYPE LRARIEQHLS DATA SEQUENCE ETKNQIVQLE TILDRNDISR SVIKDSXSKX AXXXXXXXXX XXXDEIVKGS DATA SEQUENCE ISGYVFEQFE IACYTSLLAA AKNAGDTASI PTIEAILNEE KHXADWLIQH DATA SEQUENCE IPQTTEKFLI RSE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.594 174.600 -0.011 0.000 1.055 -2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 -2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 -1 N N 1.985 120.676 118.700 -0.014 0.000 2.664 -1 N HA 0.555 5.302 4.740 0.012 0.000 0.268 -1 N C -0.213 175.280 175.510 -0.029 0.000 1.222 -1 N CA -0.022 53.014 53.050 -0.024 0.000 0.805 -1 N CB 1.431 39.898 38.487 -0.033 0.000 1.399 -1 N HN 0.793 nan 8.380 nan 0.000 0.547 3 R N 0.926 121.379 120.500 -0.079 0.000 2.075 3 R HA 0.123 4.470 4.340 0.012 0.000 0.232 3 R C 1.516 177.747 176.300 -0.114 0.000 1.126 3 R CA 1.091 57.168 56.100 -0.039 0.000 0.963 3 R CB -0.062 30.225 30.300 -0.022 0.000 0.858 3 R HN 0.135 nan 8.270 nan 0.000 0.435 4 I N 0.874 121.344 120.570 -0.167 0.000 2.353 4 I HA -0.182 3.995 4.170 0.012 0.000 0.248 4 I C 2.335 178.180 176.117 -0.454 0.000 1.119 4 I CA 1.212 62.352 61.300 -0.265 0.000 1.417 4 I CB -1.160 36.676 38.000 -0.273 0.000 1.078 4 I HN 0.270 nan 8.210 nan 0.000 0.421 5 E N 0.481 120.456 120.200 -0.376 0.000 2.085 5 E HA -0.252 4.104 4.350 0.012 0.000 0.194 5 E C 2.275 178.644 176.600 -0.385 0.000 0.994 5 E CA 1.231 57.418 56.400 -0.355 0.000 0.801 5 E CB -0.007 29.488 29.700 -0.342 0.000 0.743 5 E HN 0.478 nan 8.360 nan 0.000 0.453 6 H N -0.847 117.972 119.070 -0.418 0.000 2.321 6 H HA -0.167 4.395 4.556 0.010 0.000 0.300 6 H C 1.991 176.741 175.328 -0.962 0.000 1.087 6 H CA 1.636 57.193 56.048 -0.818 0.000 1.319 6 H CB -0.637 28.536 29.762 -0.982 0.000 1.379 6 H HN 0.340 nan 8.280 nan 0.000 0.501 7 Y N 1.456 121.458 120.300 -0.497 0.000 2.128 7 Y HA -0.249 4.311 4.550 0.016 0.000 0.284 7 Y C 2.563 178.479 175.900 0.028 0.000 1.154 7 Y CA 1.789 59.788 58.100 -0.168 0.000 1.149 7 Y CB -0.834 37.597 38.460 -0.048 0.000 0.976 7 Y HN 0.328 nan 8.280 nan 0.000 0.505 8 H N -0.949 117.979 119.070 -0.236 0.000 2.353 8 H HA -0.165 4.399 4.556 0.013 0.000 0.300 8 H C 1.727 176.941 175.328 -0.189 0.000 1.090 8 H CA 0.768 56.654 56.048 -0.270 0.000 1.327 8 H CB 0.068 29.733 29.762 -0.162 0.000 1.383 8 H HN 0.358 nan 8.280 nan 0.000 0.508 9 D N 0.129 120.495 120.400 -0.057 0.000 2.149 9 D HA -0.176 4.471 4.640 0.012 0.000 0.198 9 D C 1.796 178.171 176.300 0.124 0.000 0.990 9 D CA 0.820 54.806 54.000 -0.023 0.000 0.839 9 D CB -0.296 40.458 40.800 -0.076 0.000 0.948 9 D HN 0.484 nan 8.370 nan 0.000 0.460 10 W N 0.994 122.322 121.300 0.047 0.000 2.467 10 W HA 0.112 4.776 4.660 0.006 0.000 0.275 10 W C 2.255 178.758 176.519 -0.026 0.000 1.239 10 W CA -0.072 57.286 57.345 0.021 0.000 1.266 10 W CB -1.044 28.458 29.460 0.070 0.000 1.112 10 W HN 0.040 nan 8.180 nan 0.000 0.576 11 L N 0.047 121.330 121.223 0.100 0.000 2.027 11 L HA -0.171 4.176 4.340 0.012 0.000 0.206 11 L C 2.667 179.570 176.870 0.054 0.000 1.074 11 L CA 1.412 56.253 54.840 0.001 0.000 0.745 11 L CB -0.729 41.216 42.059 -0.190 0.000 0.898 11 L HN -0.123 nan 8.230 nan 0.000 0.433 12 R N -0.140 120.382 120.500 0.037 0.000 2.092 12 R HA -0.143 4.204 4.340 0.012 0.000 0.231 12 R C 1.882 178.252 176.300 0.117 0.000 1.119 12 R CA 1.377 57.509 56.100 0.053 0.000 0.970 12 R CB -0.436 29.871 30.300 0.012 0.000 0.864 12 R HN 0.375 nan 8.270 nan 0.000 0.440 13 D N 0.935 121.415 120.400 0.133 0.000 2.104 13 D HA -0.154 4.492 4.640 0.012 0.000 0.194 13 D C 1.857 178.208 176.300 0.084 0.000 0.994 13 D CA 1.662 55.741 54.000 0.131 0.000 0.830 13 D CB -0.274 40.625 40.800 0.164 0.000 0.959 13 D HN 0.242 nan 8.370 nan 0.000 0.452 14 A N 0.652 123.502 122.820 0.051 0.000 1.902 14 A HA -0.231 4.096 4.320 0.012 0.000 0.217 14 A C 2.107 179.746 177.584 0.092 0.000 1.181 14 A CA 1.641 53.667 52.037 -0.017 0.000 0.623 14 A CB -0.886 18.109 19.000 -0.010 0.000 0.818 14 A HN 0.352 nan 8.150 nan 0.000 0.443 15 H N 0.535 119.637 119.070 0.053 0.000 2.319 15 H HA -0.022 4.535 4.556 0.002 0.000 0.299 15 H C 1.456 176.822 175.328 0.063 0.000 1.092 15 H CA 1.256 57.339 56.048 0.058 0.000 1.302 15 H CB -0.497 29.286 29.762 0.035 0.000 1.373 15 H HN 0.462 nan 8.280 nan 0.000 0.497 19 K N 1.679 122.035 120.400 -0.074 0.000 2.057 19 K HA -0.124 4.203 4.320 0.012 0.000 0.207 19 K C 2.067 178.654 176.600 -0.022 0.000 1.049 19 K CA 1.535 57.788 56.287 -0.056 0.000 0.931 19 K CB -0.132 32.352 32.500 -0.027 0.000 0.714 19 K HN 0.272 nan 8.250 nan 0.000 0.440 20 Q N 0.458 120.274 119.800 0.026 0.000 2.050 20 Q HA -0.109 4.238 4.340 0.012 0.000 0.202 20 Q C 1.983 177.890 176.000 -0.155 0.000 0.980 20 Q CA 1.651 57.453 55.803 -0.001 0.000 0.840 20 Q CB -0.105 28.710 28.738 0.130 0.000 0.898 20 Q HN 0.268 nan 8.270 nan 0.000 0.424 21 A N 1.049 123.793 122.820 -0.126 0.000 1.908 21 A HA -0.269 4.058 4.320 0.012 0.000 0.218 21 A C 1.940 179.422 177.584 -0.171 0.000 1.181 21 A CA 1.754 53.632 52.037 -0.266 0.000 0.627 21 A CB -0.807 18.220 19.000 0.046 0.000 0.818 21 A HN 0.684 nan 8.150 nan 0.000 0.445 22 E N 0.100 120.238 120.200 -0.103 0.000 2.110 22 E HA -0.099 4.258 4.350 0.012 0.000 0.193 22 E C 1.398 177.946 176.600 -0.087 0.000 0.988 22 E CA 0.840 57.186 56.400 -0.090 0.000 0.804 22 E CB -0.122 29.532 29.700 -0.077 0.000 0.745 22 E HN 0.531 nan 8.360 nan 0.000 0.458 26 E N 0.543 120.711 120.200 -0.053 0.000 2.085 26 E HA -0.143 4.213 4.350 0.012 0.000 0.194 26 E C 1.157 177.737 176.600 -0.034 0.000 0.994 26 E CA 1.439 57.815 56.400 -0.040 0.000 0.801 26 E CB 0.033 29.709 29.700 -0.041 0.000 0.743 26 E HN 0.292 nan 8.360 nan 0.000 0.453 30 S N 0.682 116.381 115.700 -0.002 0.000 2.442 30 S HA -0.023 4.454 4.470 0.012 0.000 0.236 30 S C 1.865 176.471 174.600 0.011 0.000 1.007 30 S CA 2.069 60.271 58.200 0.002 0.000 0.965 30 S CB -0.535 62.663 63.200 -0.003 0.000 0.773 30 S HN 1.285 nan 8.310 nan 0.000 0.504 31 R N 0.675 121.182 120.500 0.011 0.000 2.237 31 R HA 0.551 4.898 4.340 0.012 0.000 0.195 31 R C 1.005 177.327 176.300 0.037 0.000 0.956 31 R CA 0.656 56.767 56.100 0.018 0.000 1.029 31 R CB -0.789 29.515 30.300 0.007 0.000 0.972 31 R HN 0.638 nan 8.270 nan 0.000 0.493 32 I N 1.843 122.439 120.570 0.044 0.000 2.496 32 I HA 0.246 4.423 4.170 0.012 0.000 0.285 32 I C -0.794 175.388 176.117 0.107 0.000 1.080 32 I CA -0.260 61.089 61.300 0.081 0.000 1.404 32 I CB 1.409 39.457 38.000 0.080 0.000 1.403 32 I HN 0.245 nan 8.210 nan 0.000 0.539 33 D N 5.296 125.789 120.400 0.156 0.000 2.671 33 D HA 0.289 4.935 4.640 0.012 0.000 0.232 33 D C -0.084 176.334 176.300 0.197 0.000 1.114 33 D CA -0.272 53.808 54.000 0.135 0.000 0.858 33 D CB 1.078 41.935 40.800 0.095 0.000 1.544 33 D HN 0.477 nan 8.370 nan 0.000 0.471 34 N N 1.719 120.473 118.700 0.090 0.000 2.850 34 N HA -0.252 4.495 4.740 0.012 0.000 0.249 34 N C -1.106 174.241 175.510 -0.273 0.000 1.060 34 N CA 0.753 53.770 53.050 -0.054 0.000 0.825 34 N CB -1.449 36.982 38.487 -0.094 0.000 1.132 34 N HN 0.446 nan 8.380 nan 0.000 0.564 35 Y N -0.976 119.363 120.300 0.066 0.000 2.662 35 Y HA 0.327 4.885 4.550 0.012 0.000 0.358 35 Y C -1.812 174.134 175.900 0.078 0.000 1.041 35 Y CA -1.481 56.669 58.100 0.083 0.000 1.184 35 Y CB 1.614 40.133 38.460 0.098 0.000 1.114 35 Y HN -0.107 nan 8.280 nan 0.000 0.650 36 P HA -0.115 nan 4.420 nan 0.000 0.217 36 P C 0.972 178.340 177.300 0.112 0.000 1.151 36 P CA 1.515 64.673 63.100 0.096 0.000 0.828 36 P CB 0.503 32.238 31.700 0.058 0.000 0.788 37 E N -0.734 119.565 120.200 0.164 0.000 2.072 37 E HA -0.146 4.211 4.350 0.012 0.000 0.191 37 E C 1.882 178.593 176.600 0.186 0.000 0.985 37 E CA 0.689 57.209 56.400 0.199 0.000 0.801 37 E CB -0.705 29.176 29.700 0.302 0.000 0.750 37 E HN 0.098 nan 8.360 nan 0.000 0.452 38 L N 1.525 122.919 121.223 0.286 0.000 2.017 38 L HA -0.153 4.193 4.340 0.012 0.000 0.208 38 L C 2.377 179.272 176.870 0.040 0.000 1.073 38 L CA 1.778 56.760 54.840 0.237 0.000 0.745 38 L CB -0.360 41.864 42.059 0.275 0.000 0.894 38 L HN -0.086 nan 8.230 nan 0.000 0.432 39 R N -0.641 119.904 120.500 0.076 0.000 2.073 39 R HA -0.147 4.200 4.340 0.012 0.000 0.234 39 R C 2.172 178.449 176.300 -0.038 0.000 1.134 39 R CA 1.464 57.579 56.100 0.026 0.000 0.952 39 R CB -0.427 29.907 30.300 0.057 0.000 0.850 39 R HN 0.518 nan 8.270 nan 0.000 0.433 40 A N 0.652 123.443 122.820 -0.048 0.000 1.933 40 A HA -0.184 4.143 4.320 0.012 0.000 0.218 40 A C 2.129 179.602 177.584 -0.185 0.000 1.175 40 A CA 1.553 53.539 52.037 -0.085 0.000 0.628 40 A CB -0.441 18.524 19.000 -0.057 0.000 0.814 40 A HN 0.276 nan 8.150 nan 0.000 0.444 41 R N 0.142 120.437 120.500 -0.342 0.000 2.092 41 R HA 0.057 4.404 4.340 0.012 0.000 0.231 41 R C 1.719 177.821 176.300 -0.331 0.000 1.119 41 R CA 1.496 57.254 56.100 -0.570 0.000 0.970 41 R CB -0.681 28.797 30.300 -1.370 0.000 0.864 41 R HN 0.557 nan 8.270 nan 0.000 0.440 42 I N 0.416 120.855 120.570 -0.217 0.000 2.226 42 I HA -0.248 3.929 4.170 0.012 0.000 0.245 42 I C 1.915 178.008 176.117 -0.040 0.000 1.100 42 I CA 1.620 62.874 61.300 -0.077 0.000 1.374 42 I CB -0.292 37.682 38.000 -0.043 0.000 1.057 42 I HN 0.295 nan 8.210 nan 0.000 0.413 43 E N 0.170 120.334 120.200 -0.061 0.000 2.110 43 E HA -0.306 4.051 4.350 0.012 0.000 0.193 43 E C 2.095 178.663 176.600 -0.053 0.000 0.988 43 E CA 1.160 57.531 56.400 -0.049 0.000 0.804 43 E CB -0.094 29.578 29.700 -0.046 0.000 0.745 43 E HN 0.335 nan 8.360 nan 0.000 0.458 44 Q N 0.200 119.956 119.800 -0.073 0.000 2.079 44 Q HA -0.197 4.150 4.340 0.012 0.000 0.200 44 Q C 1.839 177.826 176.000 -0.022 0.000 0.974 44 Q CA 1.704 57.469 55.803 -0.064 0.000 0.840 44 Q CB -0.285 28.391 28.738 -0.103 0.000 0.898 44 Q HN 0.332 nan 8.270 nan 0.000 0.430 45 H N -0.666 118.335 119.070 -0.117 0.000 2.423 45 H HA -0.050 4.515 4.556 0.016 0.000 0.297 45 H C 1.573 176.869 175.328 -0.052 0.000 1.075 45 H CA 1.346 57.348 56.048 -0.077 0.000 1.342 45 H CB -0.154 29.566 29.762 -0.070 0.000 1.395 45 H HN 0.316 nan 8.280 nan 0.000 0.530 46 L N -0.221 120.961 121.223 -0.068 0.000 2.042 46 L HA -0.152 4.194 4.340 0.012 0.000 0.210 46 L C 2.201 178.998 176.870 -0.121 0.000 1.076 46 L CA 1.937 56.714 54.840 -0.106 0.000 0.749 46 L CB -0.963 41.059 42.059 -0.062 0.000 0.893 46 L HN 0.161 nan 8.230 nan 0.000 0.432 47 S N -0.382 115.263 115.700 -0.092 0.000 2.368 47 S HA -0.197 4.280 4.470 0.012 0.000 0.225 47 S C 1.742 176.280 174.600 -0.103 0.000 1.030 47 S CA 1.539 59.691 58.200 -0.081 0.000 0.999 47 S CB -0.356 62.809 63.200 -0.058 0.000 0.844 47 S HN 0.583 nan 8.310 nan 0.000 0.459 48 E N 0.602 120.721 120.200 -0.135 0.000 2.077 48 E HA -0.106 4.251 4.350 0.012 0.000 0.193 48 E C 2.126 178.604 176.600 -0.204 0.000 0.989 48 E CA 1.514 57.823 56.400 -0.152 0.000 0.800 48 E CB -0.288 29.333 29.700 -0.132 0.000 0.746 48 E HN 0.376 nan 8.360 nan 0.000 0.452 49 T N 1.068 115.441 114.554 -0.301 0.000 2.821 49 T HA -0.105 4.251 4.350 0.012 0.000 0.267 49 T C 1.608 176.227 174.700 -0.134 0.000 1.046 49 T CA 0.981 62.937 62.100 -0.239 0.000 1.139 49 T CB -0.064 68.640 68.868 -0.274 0.000 0.871 49 T HN 0.096 nan 8.240 nan 0.000 0.454 50 K N 1.206 121.537 120.400 -0.115 0.000 2.103 50 K HA -0.138 4.189 4.320 0.012 0.000 0.207 50 K C 2.285 178.847 176.600 -0.062 0.000 1.048 50 K CA 1.512 57.752 56.287 -0.078 0.000 0.930 50 K CB -0.192 32.269 32.500 -0.064 0.000 0.716 50 K HN 0.190 nan 8.250 nan 0.000 0.444 51 N N 1.180 119.841 118.700 -0.065 0.000 2.216 51 N HA -0.139 4.608 4.740 0.012 0.000 0.183 51 N C 1.608 177.091 175.510 -0.046 0.000 1.017 51 N CA 1.162 54.183 53.050 -0.048 0.000 0.861 51 N CB 0.146 38.605 38.487 -0.047 0.000 0.986 51 N HN 0.193 nan 8.380 nan 0.000 0.428 52 Q N -0.166 119.596 119.800 -0.063 0.000 2.135 52 Q HA -0.105 4.242 4.340 0.012 0.000 0.204 52 Q C 1.989 177.973 176.000 -0.028 0.000 0.981 52 Q CA 1.316 57.087 55.803 -0.052 0.000 0.856 52 Q CB -0.105 28.600 28.738 -0.055 0.000 0.902 52 Q HN 0.505 nan 8.270 nan 0.000 0.425 53 I N -0.139 120.403 120.570 -0.047 0.000 2.179 53 I HA -0.275 3.902 4.170 0.012 0.000 0.242 53 I C 2.186 178.313 176.117 0.017 0.000 1.088 53 I CA 0.889 62.155 61.300 -0.057 0.000 1.357 53 I CB -0.285 37.647 38.000 -0.113 0.000 1.051 53 I HN 0.041 nan 8.210 nan 0.000 0.409 54 V N 0.354 120.272 119.914 0.007 0.000 2.343 54 V HA -0.318 3.809 4.120 0.012 0.000 0.247 54 V C 2.411 178.520 176.094 0.025 0.000 1.051 54 V CA 1.887 64.199 62.300 0.020 0.000 1.036 54 V CB -0.725 31.100 31.823 0.003 0.000 0.654 54 V HN 0.481 nan 8.190 nan 0.000 0.451 55 Q N -0.602 119.204 119.800 0.011 0.000 2.079 55 Q HA -0.121 4.226 4.340 0.012 0.000 0.200 55 Q C 2.308 178.328 176.000 0.034 0.000 0.974 55 Q CA 1.412 57.221 55.803 0.010 0.000 0.840 55 Q CB -0.205 28.524 28.738 -0.015 0.000 0.898 55 Q HN 0.544 nan 8.270 nan 0.000 0.430 56 L N 0.520 121.779 121.223 0.061 0.000 2.141 56 L HA -0.191 4.156 4.340 0.012 0.000 0.209 56 L C 2.049 178.987 176.870 0.113 0.000 1.094 56 L CA 1.101 56.005 54.840 0.108 0.000 0.763 56 L CB -0.279 41.882 42.059 0.169 0.000 0.908 56 L HN 0.255 nan 8.230 nan 0.000 0.437 57 E N -0.424 119.850 120.200 0.123 0.000 2.153 57 E HA -0.215 4.142 4.350 0.012 0.000 0.194 57 E C 2.148 178.764 176.600 0.027 0.000 0.988 57 E CA 1.771 58.215 56.400 0.074 0.000 0.811 57 E CB -0.098 29.651 29.700 0.082 0.000 0.746 57 E HN 0.586 nan 8.360 nan 0.000 0.466 58 T N -0.547 114.025 114.554 0.029 0.000 2.788 58 T HA -0.119 4.238 4.350 0.012 0.000 0.268 58 T C 1.940 176.650 174.700 0.017 0.000 1.044 58 T CA 0.836 62.946 62.100 0.017 0.000 1.139 58 T CB -0.320 68.558 68.868 0.016 0.000 0.867 58 T HN 0.077 nan 8.240 nan 0.000 0.454 59 I N 0.800 121.386 120.570 0.027 0.000 2.252 59 I HA -0.041 4.136 4.170 0.012 0.000 0.245 59 I C 2.600 178.713 176.117 -0.007 0.000 1.102 59 I CA 1.012 62.332 61.300 0.032 0.000 1.385 59 I CB -0.422 37.613 38.000 0.059 0.000 1.064 59 I HN 0.209 nan 8.210 nan 0.000 0.414 60 L N 0.407 121.611 121.223 -0.032 0.000 2.012 60 L HA -0.273 4.074 4.340 0.012 0.000 0.210 60 L C 2.238 179.056 176.870 -0.087 0.000 1.073 60 L CA 1.450 56.234 54.840 -0.093 0.000 0.748 60 L CB -0.793 41.202 42.059 -0.108 0.000 0.891 60 L HN 0.246 nan 8.230 nan 0.000 0.431 61 D N -0.314 120.055 120.400 -0.052 0.000 2.104 61 D HA -0.217 4.430 4.640 0.012 0.000 0.194 61 D C 2.234 178.517 176.300 -0.027 0.000 0.994 61 D CA 1.128 55.104 54.000 -0.040 0.000 0.830 61 D CB -0.214 40.574 40.800 -0.021 0.000 0.959 61 D HN 0.162 nan 8.370 nan 0.000 0.452 62 R N 0.406 120.901 120.500 -0.008 0.000 2.127 62 R HA -0.058 4.288 4.340 0.012 0.000 0.238 62 R C 1.154 177.465 176.300 0.018 0.000 1.134 62 R CA 1.035 57.143 56.100 0.014 0.000 0.975 62 R CB 0.055 30.377 30.300 0.037 0.000 0.865 62 R HN 0.125 nan 8.270 nan 0.000 0.447 63 N N 0.843 119.538 118.700 -0.008 0.000 2.322 63 N HA -0.043 4.704 4.740 0.012 0.000 0.194 63 N C -0.697 174.753 175.510 -0.100 0.000 1.126 63 N CA 0.421 53.459 53.050 -0.020 0.000 0.845 63 N CB 0.406 38.858 38.487 -0.057 0.000 0.976 63 N HN 0.146 nan 8.380 nan 0.000 0.475 64 D N 1.035 121.385 120.400 -0.083 0.000 2.689 64 D HA -0.173 4.474 4.640 0.012 0.000 0.237 64 D C 0.095 176.310 176.300 -0.141 0.000 1.148 64 D CA 0.773 54.723 54.000 -0.084 0.000 0.656 64 D CB -1.416 39.359 40.800 -0.042 0.000 1.050 64 D HN 0.552 nan 8.370 nan 0.000 0.426 65 I N -4.698 115.755 120.570 -0.196 0.000 3.239 65 I HA 0.718 4.894 4.170 0.012 0.000 0.314 65 I C -0.190 175.824 176.117 -0.171 0.000 1.126 65 I CA -0.873 60.292 61.300 -0.225 0.000 0.973 65 I CB 2.467 40.232 38.000 -0.392 0.000 1.252 65 I HN -0.191 nan 8.210 nan 0.000 0.463 66 S N 0.434 116.038 115.700 -0.160 0.000 2.634 66 S HA 0.540 5.017 4.470 0.012 0.000 0.296 66 S C -0.684 173.805 174.600 -0.185 0.000 1.104 66 S CA -0.990 57.117 58.200 -0.155 0.000 0.920 66 S CB 1.722 64.852 63.200 -0.117 0.000 1.111 66 S HN 0.791 nan 8.310 nan 0.000 0.493 67 R N 0.235 120.577 120.500 -0.264 0.000 2.756 67 R HA 0.246 4.593 4.340 0.012 0.000 0.264 67 R C -0.020 176.183 176.300 -0.162 0.000 1.026 67 R CA -0.124 55.779 56.100 -0.330 0.000 1.121 67 R CB 0.134 30.050 30.300 -0.640 0.000 0.999 67 R HN 0.411 nan 8.270 nan 0.000 0.449 68 S N 1.327 116.971 115.700 -0.093 0.000 2.465 68 S HA 0.150 4.627 4.470 0.012 0.000 0.279 68 S C 1.043 175.641 174.600 -0.003 0.000 1.201 68 S CA -0.946 57.235 58.200 -0.032 0.000 1.053 68 S CB 1.186 64.387 63.200 0.001 0.000 0.953 68 S HN 0.498 nan 8.310 nan 0.000 0.488 69 V N 7.013 126.924 119.914 -0.005 0.000 2.453 69 V HA -0.097 4.030 4.120 0.012 0.000 0.247 69 V C 2.098 178.208 176.094 0.028 0.000 1.048 69 V CA 1.559 63.867 62.300 0.014 0.000 1.049 69 V CB -0.659 31.166 31.823 0.003 0.000 0.672 69 V HN 0.884 nan 8.190 nan 0.000 0.457 70 I N -0.133 120.450 120.570 0.022 0.000 2.163 70 I HA -0.278 3.899 4.170 0.012 0.000 0.243 70 I C 2.559 178.701 176.117 0.042 0.000 1.085 70 I CA 1.759 63.076 61.300 0.027 0.000 1.347 70 I CB -0.404 37.609 38.000 0.021 0.000 1.044 70 I HN 0.250 nan 8.210 nan 0.000 0.408 71 K N 0.395 120.825 120.400 0.050 0.000 2.057 71 K HA -0.182 4.145 4.320 0.012 0.000 0.207 71 K C 1.734 178.386 176.600 0.087 0.000 1.049 71 K CA 1.519 57.848 56.287 0.070 0.000 0.931 71 K CB -0.218 32.330 32.500 0.081 0.000 0.714 71 K HN 0.248 nan 8.250 nan 0.000 0.440 72 D N 0.864 121.323 120.400 0.099 0.000 2.149 72 D HA -0.063 4.584 4.640 0.012 0.000 0.198 72 D C 0.844 177.189 176.300 0.075 0.000 0.990 72 D CA 0.835 54.905 54.000 0.117 0.000 0.839 72 D CB -0.119 40.769 40.800 0.147 0.000 0.948 72 D HN -0.006 nan 8.370 nan 0.000 0.460 92 E N 0.769 120.865 120.200 -0.174 0.000 2.058 92 E HA -0.161 4.196 4.350 0.012 0.000 0.194 92 E C 2.045 178.528 176.600 -0.196 0.000 0.997 92 E CA 1.262 57.583 56.400 -0.132 0.000 0.801 92 E CB -0.007 29.663 29.700 -0.050 0.000 0.746 92 E HN 0.219 nan 8.360 nan 0.000 0.450 93 I N -0.076 120.340 120.570 -0.256 0.000 2.286 93 I HA -0.210 3.967 4.170 0.012 0.000 0.248 93 I C 1.940 177.858 176.117 -0.331 0.000 1.115 93 I CA 0.883 61.992 61.300 -0.319 0.000 1.392 93 I CB 0.054 37.742 38.000 -0.521 0.000 1.065 93 I HN 0.058 nan 8.210 nan 0.000 0.418 94 V N 0.695 120.359 119.914 -0.417 0.000 2.323 94 V HA -0.202 3.925 4.120 0.012 0.000 0.244 94 V C 2.573 178.549 176.094 -0.197 0.000 1.041 94 V CA 1.527 63.638 62.300 -0.314 0.000 1.025 94 V CB -0.858 30.720 31.823 -0.407 0.000 0.656 94 V HN 0.299 nan 8.190 nan 0.000 0.451 95 K N 0.774 121.054 120.400 -0.199 0.000 2.097 95 K HA -0.086 4.240 4.320 0.012 0.000 0.206 95 K C 2.225 178.782 176.600 -0.072 0.000 1.049 95 K CA 1.546 57.765 56.287 -0.113 0.000 0.933 95 K CB -1.053 31.386 32.500 -0.102 0.000 0.717 95 K HN 0.534 nan 8.250 nan 0.000 0.442 96 G N 0.740 109.487 108.800 -0.088 0.000 2.408 96 G HA2 -0.204 3.763 3.960 0.012 0.000 0.217 96 G HA3 -0.204 3.763 3.960 0.012 0.000 0.217 96 G C 1.708 176.596 174.900 -0.019 0.000 1.150 96 G CA 0.830 45.899 45.100 -0.051 0.000 0.776 96 G HN 0.240 nan 8.290 nan 0.000 0.542 97 S N 0.568 116.245 115.700 -0.038 0.000 2.368 97 S HA -0.065 4.412 4.470 0.012 0.000 0.225 97 S C 2.262 176.901 174.600 0.066 0.000 1.030 97 S CA 0.930 59.141 58.200 0.018 0.000 0.999 97 S CB -0.217 62.975 63.200 -0.012 0.000 0.844 97 S HN 0.388 nan 8.310 nan 0.000 0.459 98 I N 1.304 121.892 120.570 0.030 0.000 2.179 98 I HA -0.180 3.997 4.170 0.012 0.000 0.242 98 I C 2.461 178.658 176.117 0.133 0.000 1.088 98 I CA 0.966 62.309 61.300 0.071 0.000 1.357 98 I CB -0.421 37.590 38.000 0.018 0.000 1.051 98 I HN 0.202 nan 8.210 nan 0.000 0.409 99 S N 0.682 116.431 115.700 0.083 0.000 2.370 99 S HA -0.145 4.332 4.470 0.012 0.000 0.226 99 S C 2.118 176.805 174.600 0.144 0.000 1.033 99 S CA 1.434 59.691 58.200 0.094 0.000 1.011 99 S CB -0.751 62.478 63.200 0.047 0.000 0.852 99 S HN 0.659 nan 8.310 nan 0.000 0.457 100 G N -0.028 108.853 108.800 0.134 0.000 2.418 100 G HA2 -0.249 3.718 3.960 0.012 0.000 0.217 100 G HA3 -0.249 3.718 3.960 0.012 0.000 0.217 100 G C 1.255 176.288 174.900 0.222 0.000 1.158 100 G CA 0.879 46.075 45.100 0.160 0.000 0.771 100 G HN 0.555 nan 8.290 nan 0.000 0.545 101 Y N 1.281 121.645 120.300 0.106 0.000 2.128 101 Y HA -0.156 4.401 4.550 0.013 0.000 0.284 101 Y C 2.815 178.781 175.900 0.109 0.000 1.154 101 Y CA 1.754 59.914 58.100 0.100 0.000 1.149 101 Y CB -0.347 38.157 38.460 0.073 0.000 0.976 101 Y HN 0.037 nan 8.280 nan 0.000 0.505 102 V N -0.116 119.875 119.914 0.127 0.000 2.407 102 V HA -0.293 3.834 4.120 0.012 0.000 0.248 102 V C 2.169 178.281 176.094 0.031 0.000 1.055 102 V CA 2.071 64.388 62.300 0.028 0.000 1.049 102 V CB -1.006 30.875 31.823 0.097 0.000 0.662 102 V HN 0.499 nan 8.190 nan 0.000 0.455 103 F N 1.006 120.969 119.950 0.022 0.000 2.171 103 F HA -0.135 4.400 4.527 0.014 0.000 0.300 103 F C 2.498 178.352 175.800 0.090 0.000 1.090 103 F CA 1.589 59.644 58.000 0.092 0.000 1.293 103 F CB -0.025 39.032 39.000 0.094 0.000 1.013 103 F HN 0.136 nan 8.300 nan 0.000 0.486 104 E N 0.004 120.295 120.200 0.152 0.000 2.153 104 E HA -0.203 4.154 4.350 0.012 0.000 0.194 104 E C 2.135 178.662 176.600 -0.122 0.000 0.988 104 E CA 0.886 57.309 56.400 0.039 0.000 0.811 104 E CB -0.473 29.215 29.700 -0.021 0.000 0.746 104 E HN 0.533 nan 8.360 nan 0.000 0.466 105 Q N -0.324 119.336 119.800 -0.234 0.000 2.172 105 Q HA -0.082 4.265 4.340 0.012 0.000 0.200 105 Q C 2.057 177.974 176.000 -0.138 0.000 0.964 105 Q CA 0.488 56.151 55.803 -0.234 0.000 0.855 105 Q CB -0.416 28.121 28.738 -0.334 0.000 0.918 105 Q HN 0.280 nan 8.270 nan 0.000 0.444 106 F N 2.446 122.204 119.950 -0.320 0.000 2.126 106 F HA -0.179 4.349 4.527 0.002 0.000 0.299 106 F C 1.858 177.430 175.800 -0.380 0.000 1.096 106 F CA 1.563 59.337 58.000 -0.378 0.000 1.255 106 F CB -0.082 38.583 39.000 -0.558 0.000 0.997 106 F HN 0.083 nan 8.300 nan 0.000 0.479 107 E N 0.461 120.342 120.200 -0.532 0.000 2.077 107 E HA -0.223 4.134 4.350 0.012 0.000 0.193 107 E C 2.406 178.840 176.600 -0.275 0.000 0.989 107 E CA 1.785 57.888 56.400 -0.495 0.000 0.800 107 E CB -0.389 29.246 29.700 -0.107 0.000 0.746 107 E HN 0.474 nan 8.360 nan 0.000 0.452 108 I N 1.411 121.900 120.570 -0.136 0.000 2.163 108 I HA -0.316 3.861 4.170 0.012 0.000 0.243 108 I C 2.605 178.653 176.117 -0.115 0.000 1.085 108 I CA 1.198 62.462 61.300 -0.060 0.000 1.347 108 I CB -0.341 37.619 38.000 -0.066 0.000 1.044 108 I HN 0.092 nan 8.210 nan 0.000 0.408 109 A N -0.331 122.377 122.820 -0.186 0.000 1.902 109 A HA -0.238 4.089 4.320 0.012 0.000 0.217 109 A C 2.429 179.844 177.584 -0.281 0.000 1.181 109 A CA 1.899 53.820 52.037 -0.192 0.000 0.623 109 A CB -1.232 17.678 19.000 -0.149 0.000 0.818 109 A HN 0.560 nan 8.150 nan 0.000 0.443 110 C N -2.185 116.830 119.300 -0.475 0.000 2.440 110 C HA -0.060 4.407 4.460 0.012 0.000 0.278 110 C C 2.492 177.221 174.990 -0.435 0.000 1.295 110 C CA 0.816 59.488 59.018 -0.577 0.000 1.738 110 C CB -1.561 25.626 27.740 -0.922 0.000 1.987 110 C HN 0.704 nan 8.230 nan 0.000 0.492 111 Y N 1.079 121.256 120.300 -0.205 0.000 2.314 111 Y HA -0.109 4.444 4.550 0.006 0.000 0.293 111 Y C 2.738 178.587 175.900 -0.085 0.000 1.129 111 Y CA 1.494 59.528 58.100 -0.110 0.000 1.201 111 Y CB -1.340 37.071 38.460 -0.081 0.000 0.999 111 Y HN 0.276 nan 8.280 nan 0.000 0.541 112 T N -1.240 113.324 114.554 0.016 0.000 2.746 112 T HA -0.223 4.134 4.350 0.012 0.000 0.267 112 T C 2.257 176.933 174.700 -0.041 0.000 1.039 112 T CA 1.661 63.754 62.100 -0.012 0.000 1.142 112 T CB -0.487 68.355 68.868 -0.043 0.000 0.866 112 T HN 0.340 nan 8.240 nan 0.000 0.444 113 S N 0.692 116.324 115.700 -0.113 0.000 2.368 113 S HA -0.054 4.423 4.470 0.012 0.000 0.225 113 S C 1.996 176.555 174.600 -0.069 0.000 1.030 113 S CA 0.772 58.873 58.200 -0.166 0.000 0.999 113 S CB -0.447 62.544 63.200 -0.347 0.000 0.844 113 S HN 0.295 nan 8.310 nan 0.000 0.459 114 L N 1.608 122.828 121.223 -0.005 0.000 2.083 114 L HA 0.087 4.434 4.340 0.012 0.000 0.209 114 L C 2.161 179.147 176.870 0.193 0.000 1.083 114 L CA 1.457 56.407 54.840 0.183 0.000 0.752 114 L CB -0.571 41.630 42.059 0.238 0.000 0.899 114 L HN 0.379 nan 8.230 nan 0.000 0.433 115 L N -0.989 120.307 121.223 0.122 0.000 2.012 115 L HA -0.254 4.093 4.340 0.012 0.000 0.210 115 L C 2.636 179.531 176.870 0.042 0.000 1.073 115 L CA 1.386 56.273 54.840 0.079 0.000 0.748 115 L CB -0.918 41.172 42.059 0.050 0.000 0.891 115 L HN 0.371 nan 8.230 nan 0.000 0.431 116 A N -0.271 122.569 122.820 0.033 0.000 1.898 116 A HA -0.118 4.209 4.320 0.012 0.000 0.216 116 A C 2.515 180.116 177.584 0.029 0.000 1.181 116 A CA 1.595 53.644 52.037 0.019 0.000 0.620 116 A CB -0.650 18.355 19.000 0.009 0.000 0.819 116 A HN 0.407 nan 8.150 nan 0.000 0.442 117 A N -0.073 122.805 122.820 0.097 0.000 1.902 117 A HA 0.179 4.505 4.320 0.012 0.000 0.217 117 A C 2.501 179.929 177.584 -0.260 0.000 1.181 117 A CA 2.027 54.135 52.037 0.118 0.000 0.623 117 A CB -1.007 18.318 19.000 0.541 0.000 0.818 117 A HN 1.032 nan 8.150 nan 0.000 0.443 118 A N -0.227 122.424 122.820 -0.282 0.000 1.933 118 A HA -0.167 4.160 4.320 0.012 0.000 0.218 118 A C 2.115 179.534 177.584 -0.275 0.000 1.175 118 A CA 2.043 53.778 52.037 -0.503 0.000 0.628 118 A CB -0.456 18.500 19.000 -0.073 0.000 0.814 118 A HN 0.566 nan 8.150 nan 0.000 0.444 119 K N -0.012 120.312 120.400 -0.126 0.000 2.032 119 K HA -0.208 4.119 4.320 0.012 0.000 0.209 119 K C 2.115 178.659 176.600 -0.093 0.000 1.048 119 K CA 1.595 57.834 56.287 -0.080 0.000 0.927 119 K CB -0.254 32.224 32.500 -0.037 0.000 0.712 119 K HN 0.563 nan 8.250 nan 0.000 0.441 120 N N 0.374 119.015 118.700 -0.098 0.000 2.120 120 N HA -0.162 4.585 4.740 0.012 0.000 0.188 120 N C 1.522 176.965 175.510 -0.112 0.000 1.024 120 N CA 1.491 54.495 53.050 -0.077 0.000 0.852 120 N CB -0.069 38.397 38.487 -0.035 0.000 1.003 120 N HN 0.306 nan 8.380 nan 0.000 0.424 121 A N -0.239 122.453 122.820 -0.214 0.000 2.066 121 A HA 0.230 4.557 4.320 0.012 0.000 0.218 121 A C 1.499 179.007 177.584 -0.127 0.000 1.157 121 A CA 1.303 53.214 52.037 -0.210 0.000 0.670 121 A CB -0.586 18.156 19.000 -0.430 0.000 0.804 121 A HN 0.534 nan 8.150 nan 0.000 0.453 122 G N -0.502 108.226 108.800 -0.121 0.000 2.132 122 G HA2 -0.217 3.750 3.960 0.012 0.000 0.228 122 G HA3 -0.217 3.750 3.960 0.012 0.000 0.228 122 G C -0.037 174.843 174.900 -0.034 0.000 1.000 122 G CA 0.400 45.465 45.100 -0.060 0.000 0.693 122 G HN 0.527 nan 8.290 nan 0.000 0.515 123 D N 0.632 120.999 120.400 -0.056 0.000 2.741 123 D HA 0.437 5.084 4.640 0.012 0.000 0.233 123 D C 1.802 178.119 176.300 0.029 0.000 1.160 123 D CA 0.460 54.478 54.000 0.031 0.000 1.003 123 D CB -0.209 40.667 40.800 0.127 0.000 1.064 123 D HN 0.140 nan 8.370 nan 0.000 0.503 124 T N 0.009 114.573 114.554 0.016 0.000 2.833 124 T HA -0.112 4.245 4.350 0.012 0.000 0.269 124 T C 1.884 176.602 174.700 0.030 0.000 1.054 124 T CA 1.257 63.366 62.100 0.015 0.000 1.135 124 T CB 0.039 68.912 68.868 0.008 0.000 0.869 124 T HN 0.437 nan 8.240 nan 0.000 0.466 125 A N 1.020 123.863 122.820 0.039 0.000 2.067 125 A HA -0.020 4.307 4.320 0.012 0.000 0.219 125 A C 2.464 180.077 177.584 0.049 0.000 1.158 125 A CA 1.438 53.498 52.037 0.039 0.000 0.661 125 A CB -0.461 18.562 19.000 0.039 0.000 0.801 125 A HN 0.426 nan 8.150 nan 0.000 0.452 126 S N -0.648 115.096 115.700 0.073 0.000 2.501 126 S HA 0.143 4.620 4.470 0.012 0.000 0.220 126 S C 1.572 176.218 174.600 0.076 0.000 0.997 126 S CA 0.233 58.487 58.200 0.089 0.000 0.919 126 S CB -0.292 63.000 63.200 0.155 0.000 0.778 126 S HN 0.559 nan 8.310 nan 0.000 0.523 127 I N 2.179 122.785 120.570 0.060 0.000 2.226 127 I HA -0.116 4.061 4.170 0.012 0.000 0.245 127 I C -1.053 175.080 176.117 0.026 0.000 1.100 127 I CA 1.119 62.447 61.300 0.046 0.000 1.374 127 I CB -1.180 36.839 38.000 0.031 0.000 1.057 127 I HN 0.178 nan 8.210 nan 0.000 0.413 128 P HA -0.071 nan 4.420 nan 0.000 0.221 128 P C 1.553 178.851 177.300 -0.004 0.000 1.150 128 P CA 1.269 64.373 63.100 0.008 0.000 0.800 128 P CB -0.094 31.611 31.700 0.009 0.000 0.787 129 T N -0.349 114.205 114.554 0.000 0.000 2.777 129 T HA -0.067 4.290 4.350 0.012 0.000 0.266 129 T C 1.762 176.428 174.700 -0.057 0.000 1.040 129 T CA 1.047 63.136 62.100 -0.019 0.000 1.141 129 T CB -0.822 68.047 68.868 0.001 0.000 0.868 129 T HN 0.071 nan 8.240 nan 0.000 0.444 130 I N 1.028 121.577 120.570 -0.034 0.000 2.226 130 I HA -0.164 4.013 4.170 0.012 0.000 0.245 130 I C 2.761 178.801 176.117 -0.128 0.000 1.100 130 I CA 1.375 62.624 61.300 -0.085 0.000 1.374 130 I CB -0.358 37.669 38.000 0.045 0.000 1.057 130 I HN 0.327 nan 8.210 nan 0.000 0.413 131 E N 1.404 121.572 120.200 -0.054 0.000 2.077 131 E HA -0.261 4.096 4.350 0.012 0.000 0.193 131 E C 2.289 178.853 176.600 -0.060 0.000 0.989 131 E CA 1.363 57.736 56.400 -0.044 0.000 0.800 131 E CB -0.032 29.660 29.700 -0.014 0.000 0.746 131 E HN 0.484 nan 8.360 nan 0.000 0.452 132 A N 1.235 124.020 122.820 -0.057 0.000 1.883 132 A HA -0.188 4.139 4.320 0.012 0.000 0.217 132 A C 2.174 179.713 177.584 -0.076 0.000 1.186 132 A CA 1.551 53.562 52.037 -0.044 0.000 0.624 132 A CB -0.676 18.304 19.000 -0.034 0.000 0.822 132 A HN 0.346 nan 8.150 nan 0.000 0.444 133 I N -0.861 119.606 120.570 -0.173 0.000 2.142 133 I HA -0.237 3.940 4.170 0.012 0.000 0.240 133 I C 2.450 178.423 176.117 -0.240 0.000 1.078 133 I CA 1.396 62.532 61.300 -0.272 0.000 1.343 133 I CB -0.397 37.262 38.000 -0.569 0.000 1.046 133 I HN 0.418 nan 8.210 nan 0.000 0.405 134 L N 1.344 122.402 121.223 -0.275 0.000 2.042 134 L HA -0.236 4.110 4.340 0.012 0.000 0.210 134 L C 2.101 178.956 176.870 -0.025 0.000 1.076 134 L CA 1.981 56.759 54.840 -0.104 0.000 0.749 134 L CB -1.004 41.024 42.059 -0.052 0.000 0.893 134 L HN 0.209 nan 8.230 nan 0.000 0.432 135 N N 0.009 118.699 118.700 -0.017 0.000 2.166 135 N HA -0.174 4.573 4.740 0.012 0.000 0.186 135 N C 1.771 177.362 175.510 0.135 0.000 1.019 135 N CA 1.530 54.597 53.050 0.028 0.000 0.856 135 N CB -0.138 38.394 38.487 0.075 0.000 0.993 135 N HN 0.579 nan 8.380 nan 0.000 0.426 136 E N 0.482 120.762 120.200 0.134 0.000 2.107 136 E HA -0.104 4.253 4.350 0.012 0.000 0.191 136 E C 1.480 178.207 176.600 0.212 0.000 0.982 136 E CA 0.637 57.160 56.400 0.205 0.000 0.809 136 E CB 0.112 29.902 29.700 0.149 0.000 0.756 136 E HN 0.348 nan 8.360 nan 0.000 0.459 137 E N 1.051 121.345 120.200 0.157 0.000 2.077 137 E HA -0.200 4.157 4.350 0.012 0.000 0.193 137 E C 1.949 178.579 176.600 0.049 0.000 0.989 137 E CA 0.942 57.424 56.400 0.136 0.000 0.800 137 E CB -0.185 29.605 29.700 0.151 0.000 0.746 137 E HN -0.007 nan 8.360 nan 0.000 0.452 138 K N 1.232 121.638 120.400 0.010 0.000 2.057 138 K HA -0.100 4.227 4.320 0.012 0.000 0.207 138 K C 1.115 177.691 176.600 -0.040 0.000 1.049 138 K CA 1.000 57.255 56.287 -0.052 0.000 0.931 138 K CB -0.371 32.049 32.500 -0.134 0.000 0.714 138 K HN 0.155 nan 8.250 nan 0.000 0.440 142 D N -0.385 120.163 120.400 0.248 0.000 2.117 142 D HA -0.150 4.497 4.640 0.012 0.000 0.197 142 D C 1.408 177.863 176.300 0.258 0.000 0.987 142 D CA 1.578 55.711 54.000 0.222 0.000 0.829 142 D CB -0.311 40.588 40.800 0.165 0.000 0.961 142 D HN 0.670 nan 8.370 nan 0.000 0.460 143 W N 1.302 122.692 121.300 0.149 0.000 2.354 143 W HA -0.141 4.528 4.660 0.015 0.000 0.315 143 W C 2.158 178.807 176.519 0.217 0.000 1.206 143 W CA 1.185 58.637 57.345 0.179 0.000 1.290 143 W CB -0.336 29.174 29.460 0.083 0.000 1.152 143 W HN -0.079 nan 8.180 nan 0.000 0.489 144 L N -0.235 121.330 121.223 0.569 0.000 2.017 144 L HA -0.225 4.122 4.340 0.012 0.000 0.208 144 L C 2.361 179.307 176.870 0.127 0.000 1.073 144 L CA 1.272 56.366 54.840 0.424 0.000 0.745 144 L CB -1.003 41.312 42.059 0.427 0.000 0.894 144 L HN 0.039 nan 8.230 nan 0.000 0.432 145 I N -0.388 120.207 120.570 0.040 0.000 2.439 145 I HA -0.251 3.926 4.170 0.012 0.000 0.251 145 I C 2.471 178.491 176.117 -0.163 0.000 1.139 145 I CA 1.420 62.582 61.300 -0.230 0.000 1.438 145 I CB -0.205 37.588 38.000 -0.346 0.000 1.085 145 I HN 0.250 nan 8.210 nan 0.000 0.427 146 Q N -0.890 118.834 119.800 -0.127 0.000 2.167 146 Q HA -0.212 4.135 4.340 0.012 0.000 0.202 146 Q C 1.552 177.287 176.000 -0.442 0.000 0.970 146 Q CA 1.664 57.310 55.803 -0.262 0.000 0.855 146 Q CB -0.140 28.429 28.738 -0.282 0.000 0.911 146 Q HN 0.623 nan 8.270 nan 0.000 0.438 147 H N -0.860 117.984 119.070 -0.377 0.000 2.592 147 H HA 0.159 4.722 4.556 0.013 0.000 0.265 147 H C 1.541 176.764 175.328 -0.175 0.000 0.955 147 H CA 0.088 55.913 56.048 -0.372 0.000 1.175 147 H CB 0.373 29.702 29.762 -0.721 0.000 1.433 147 H HN 0.112 nan 8.280 nan 0.000 0.537 148 I N 1.108 121.637 120.570 -0.068 0.000 2.208 148 I HA -0.194 3.983 4.170 0.012 0.000 0.245 148 I C -0.690 175.393 176.117 -0.056 0.000 1.097 148 I CA 1.131 62.396 61.300 -0.059 0.000 1.363 148 I CB -0.677 37.258 38.000 -0.109 0.000 1.051 148 I HN 0.243 nan 8.210 nan 0.000 0.413 149 P HA -0.205 nan 4.420 nan 0.000 0.216 149 P C 1.517 178.801 177.300 -0.027 0.000 1.153 149 P CA 1.271 64.334 63.100 -0.062 0.000 0.848 149 P CB -0.094 31.551 31.700 -0.092 0.000 0.787 150 Q N -0.565 119.209 119.800 -0.043 0.000 2.084 150 Q HA -0.140 4.207 4.340 0.012 0.000 0.202 150 Q C 1.658 177.719 176.000 0.101 0.000 0.978 150 Q CA 2.141 57.950 55.803 0.010 0.000 0.844 150 Q CB -0.671 28.059 28.738 -0.014 0.000 0.898 150 Q HN 0.130 nan 8.270 nan 0.000 0.426 151 T N 0.378 115.004 114.554 0.121 0.000 2.708 151 T HA -0.114 4.243 4.350 0.012 0.000 0.266 151 T C 1.828 176.644 174.700 0.193 0.000 1.037 151 T CA 1.757 63.975 62.100 0.197 0.000 1.146 151 T CB -0.498 68.424 68.868 0.090 0.000 0.865 151 T HN 0.398 nan 8.240 nan 0.000 0.435 152 T N 1.563 116.180 114.554 0.104 0.000 2.746 152 T HA -0.129 4.227 4.350 0.012 0.000 0.267 152 T C 1.998 176.806 174.700 0.179 0.000 1.039 152 T CA 1.608 63.780 62.100 0.119 0.000 1.142 152 T CB -0.278 68.617 68.868 0.045 0.000 0.866 152 T HN 0.450 nan 8.240 nan 0.000 0.444 153 E N 1.407 121.680 120.200 0.121 0.000 2.051 153 E HA -0.105 4.252 4.350 0.012 0.000 0.192 153 E C 2.111 178.783 176.600 0.120 0.000 0.991 153 E CA 1.431 57.889 56.400 0.097 0.000 0.799 153 E CB -0.126 29.605 29.700 0.052 0.000 0.748 153 E HN 0.378 nan 8.360 nan 0.000 0.449 154 K N -0.606 119.894 120.400 0.166 0.000 2.032 154 K HA -0.163 4.164 4.320 0.012 0.000 0.209 154 K C 2.118 178.842 176.600 0.206 0.000 1.048 154 K CA 1.524 57.911 56.287 0.167 0.000 0.927 154 K CB -0.462 32.171 32.500 0.222 0.000 0.712 154 K HN 0.178 nan 8.250 nan 0.000 0.441 155 F N 1.819 121.889 119.950 0.200 0.000 2.095 155 F HA -0.194 4.341 4.527 0.013 0.000 0.298 155 F C 1.770 177.626 175.800 0.092 0.000 1.104 155 F CA 1.394 59.499 58.000 0.175 0.000 1.232 155 F CB -0.200 38.872 39.000 0.120 0.000 0.987 155 F HN -0.091 nan 8.300 nan 0.000 0.475 156 L N -0.185 121.071 121.223 0.055 0.000 2.056 156 L HA -0.215 4.132 4.340 0.012 0.000 0.207 156 L C 2.504 179.311 176.870 -0.106 0.000 1.078 156 L CA 1.331 56.136 54.840 -0.058 0.000 0.749 156 L CB -0.683 41.419 42.059 0.071 0.000 0.901 156 L HN 0.172 nan 8.230 nan 0.000 0.433 157 I N -0.253 120.289 120.570 -0.046 0.000 2.208 157 I HA -0.323 3.854 4.170 0.012 0.000 0.245 157 I C 2.574 178.637 176.117 -0.090 0.000 1.097 157 I CA 1.484 62.753 61.300 -0.050 0.000 1.363 157 I CB -0.270 37.717 38.000 -0.022 0.000 1.051 157 I HN 0.213 nan 8.210 nan 0.000 0.413 158 R N 0.322 120.749 120.500 -0.122 0.000 2.235 158 R HA -0.062 4.285 4.340 0.012 0.000 0.213 158 R C 2.352 178.533 176.300 -0.198 0.000 1.059 158 R CA 1.247 57.265 56.100 -0.137 0.000 0.997 158 R CB -0.309 29.927 30.300 -0.107 0.000 0.884 158 R HN 0.458 nan 8.270 nan 0.000 0.462 159 S N 0.225 115.745 115.700 -0.301 0.000 2.453 159 S HA -0.058 4.419 4.470 0.012 0.000 0.231 159 S C 1.076 175.585 174.600 -0.150 0.000 1.005 159 S CA 0.672 58.693 58.200 -0.299 0.000 0.949 159 S CB -0.170 62.788 63.200 -0.403 0.000 0.774 159 S HN 0.395 nan 8.310 nan 0.000 0.510 160 E N 0.000 120.132 120.200 -0.113 0.000 2.725 160 E HA 0.000 4.357 4.350 0.012 0.000 0.291 160 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 160 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440