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 3n24_1_F DATA FIRST_RESID 42 DATA SEQUENCE QEQRXSHHYA TIEVSQQLRQ LLGDQLVILL RETPDGQALE RSQNDFRRVL DATA SEQUENCE EQGRANTVDS AEQAALDGVR DAYLQLQAHT PALXXXXXXX NDGFSEAFNG DATA SEQUENCE LRLRLQDLQQ LALAGISEAE T 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 176.037 176.000 0.061 0.000 1.003 42 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 42 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 43 E N 0.425 120.654 120.200 0.047 0.000 2.358 43 E HA -0.048 4.303 4.350 0.001 0.000 0.195 43 E C 1.257 177.885 176.600 0.048 0.000 1.010 43 E CA 0.607 57.035 56.400 0.047 0.000 0.856 43 E CB 0.654 30.369 29.700 0.025 0.000 0.795 43 E HN 0.179 nan 8.360 nan 0.000 0.504 44 Q N 0.365 120.194 119.800 0.049 0.000 2.134 44 Q HA 0.001 4.342 4.340 0.001 0.000 0.195 44 Q C 1.311 177.365 176.000 0.091 0.000 0.958 44 Q CA 0.272 56.111 55.803 0.060 0.000 0.840 44 Q CB -0.074 28.703 28.738 0.065 0.000 0.918 44 Q HN 0.152 nan 8.270 nan 0.000 0.467 48 H N 1.386 120.449 119.070 -0.012 0.000 2.428 48 H HA 0.086 4.643 4.556 0.001 0.000 0.296 48 H C 1.811 177.099 175.328 -0.067 0.000 1.062 48 H CA 1.586 57.588 56.048 -0.078 0.000 1.350 48 H CB -0.083 29.579 29.762 -0.167 0.000 1.403 48 H HN 0.399 nan 8.280 nan 0.000 0.533 49 H N -0.289 118.847 119.070 0.110 0.000 2.357 49 H HA -0.109 4.448 4.556 0.001 0.000 0.301 49 H C 1.989 177.267 175.328 -0.083 0.000 1.082 49 H CA 0.935 56.965 56.048 -0.030 0.000 1.342 49 H CB -0.465 29.215 29.762 -0.137 0.000 1.389 49 H HN 0.391 nan 8.280 nan 0.000 0.511 50 Y N 0.775 121.150 120.300 0.124 0.000 2.293 50 Y HA -0.118 4.432 4.550 0.001 0.000 0.291 50 Y C 2.766 178.677 175.900 0.019 0.000 1.137 50 Y CA 0.878 59.008 58.100 0.051 0.000 1.202 50 Y CB -0.364 38.108 38.460 0.020 0.000 0.990 50 Y HN 0.187 nan 8.280 nan 0.000 0.537 51 A N -0.516 122.394 122.820 0.150 0.000 1.883 51 A HA -0.212 4.109 4.320 0.001 0.000 0.217 51 A C 2.297 179.915 177.584 0.057 0.000 1.186 51 A CA 2.352 54.430 52.037 0.069 0.000 0.624 51 A CB -1.234 17.781 19.000 0.025 0.000 0.822 51 A HN 0.388 nan 8.150 nan 0.000 0.444 52 T N 0.368 114.963 114.554 0.068 0.000 2.833 52 T HA -0.069 4.282 4.350 0.001 0.000 0.269 52 T C 1.752 176.463 174.700 0.018 0.000 1.054 52 T CA 1.201 63.326 62.100 0.042 0.000 1.135 52 T CB -0.259 68.646 68.868 0.062 0.000 0.869 52 T HN 0.313 nan 8.240 nan 0.000 0.466 53 I N 1.535 122.118 120.570 0.022 0.000 2.226 53 I HA -0.130 4.041 4.170 0.001 0.000 0.245 53 I C 2.639 178.764 176.117 0.014 0.000 1.100 53 I CA 1.370 62.675 61.300 0.008 0.000 1.374 53 I CB -1.053 36.954 38.000 0.012 0.000 1.057 53 I HN 0.471 nan 8.210 nan 0.000 0.413 54 E N 1.328 121.547 120.200 0.032 0.000 2.058 54 E HA -0.200 4.151 4.350 0.001 0.000 0.194 54 E C 2.286 178.871 176.600 -0.026 0.000 0.997 54 E CA 1.804 58.211 56.400 0.011 0.000 0.801 54 E CB 0.014 29.725 29.700 0.018 0.000 0.746 54 E HN 0.230 nan 8.360 nan 0.000 0.450 55 V N 1.491 121.384 119.914 -0.035 0.000 2.343 55 V HA -0.264 3.856 4.120 0.001 0.000 0.247 55 V C 2.722 178.751 176.094 -0.108 0.000 1.051 55 V CA 2.043 64.296 62.300 -0.079 0.000 1.036 55 V CB -0.565 31.215 31.823 -0.073 0.000 0.654 55 V HN 0.500 nan 8.190 nan 0.000 0.451 56 S N -0.713 114.945 115.700 -0.070 0.000 2.436 56 S HA -0.209 4.262 4.470 0.001 0.000 0.228 56 S C 1.857 176.423 174.600 -0.058 0.000 1.014 56 S CA 1.190 59.348 58.200 -0.069 0.000 0.950 56 S CB -0.298 62.881 63.200 -0.034 0.000 0.784 56 S HN 0.679 nan 8.310 nan 0.000 0.504 57 Q N 1.044 120.819 119.800 -0.042 0.000 2.050 57 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 57 Q C 2.581 178.551 176.000 -0.050 0.000 0.980 57 Q CA 1.839 57.623 55.803 -0.032 0.000 0.840 57 Q CB -0.314 28.413 28.738 -0.019 0.000 0.898 57 Q HN 0.688 nan 8.270 nan 0.000 0.424 58 Q N 0.356 120.111 119.800 -0.075 0.000 2.096 58 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 58 Q C 2.178 178.091 176.000 -0.145 0.000 0.982 58 Q CA 1.165 56.911 55.803 -0.095 0.000 0.850 58 Q CB -0.137 28.536 28.738 -0.109 0.000 0.901 58 Q HN 0.375 nan 8.270 nan 0.000 0.422 59 L N 0.023 121.100 121.223 -0.243 0.000 2.017 59 L HA -0.197 4.143 4.340 0.001 0.000 0.208 59 L C 2.585 179.421 176.870 -0.056 0.000 1.073 59 L CA 1.236 55.827 54.840 -0.415 0.000 0.745 59 L CB -0.397 41.286 42.059 -0.627 0.000 0.894 59 L HN 0.180 nan 8.230 nan 0.000 0.432 60 R N -0.226 120.275 120.500 0.001 0.000 2.092 60 R HA -0.208 4.133 4.340 0.001 0.000 0.231 60 R C 2.276 178.626 176.300 0.082 0.000 1.119 60 R CA 1.525 57.675 56.100 0.084 0.000 0.970 60 R CB -0.244 30.090 30.300 0.057 0.000 0.864 60 R HN 0.356 nan 8.270 nan 0.000 0.440 61 Q N 1.125 120.946 119.800 0.034 0.000 2.061 61 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 61 Q C 1.941 177.986 176.000 0.075 0.000 0.984 61 Q CA 1.602 57.425 55.803 0.034 0.000 0.846 61 Q CB -0.243 28.497 28.738 0.002 0.000 0.902 61 Q HN 0.317 nan 8.270 nan 0.000 0.421 62 L N -0.272 121.003 121.223 0.087 0.000 2.056 62 L HA -0.134 4.206 4.340 0.001 0.000 0.207 62 L C 2.339 179.357 176.870 0.248 0.000 1.078 62 L CA 0.668 55.603 54.840 0.158 0.000 0.749 62 L CB -0.557 41.597 42.059 0.158 0.000 0.901 62 L HN 0.351 nan 8.230 nan 0.000 0.433 63 L N 0.278 121.686 121.223 0.307 0.000 2.012 63 L HA -0.108 4.233 4.340 0.001 0.000 0.210 63 L C 2.364 179.364 176.870 0.217 0.000 1.073 63 L CA 2.273 57.281 54.840 0.279 0.000 0.748 63 L CB -1.269 40.964 42.059 0.290 0.000 0.891 63 L HN 0.153 nan 8.230 nan 0.000 0.431 64 G N -1.084 107.843 108.800 0.212 0.000 2.442 64 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 64 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 64 G C 1.252 176.289 174.900 0.228 0.000 1.141 64 G CA 0.931 46.184 45.100 0.256 0.000 0.763 64 G HN 0.470 nan 8.290 nan 0.000 0.554 65 D N 0.490 120.986 120.400 0.161 0.000 2.104 65 D HA -0.109 4.532 4.640 0.001 0.000 0.194 65 D C 2.659 179.040 176.300 0.136 0.000 0.994 65 D CA 1.090 55.170 54.000 0.134 0.000 0.830 65 D CB -0.382 40.483 40.800 0.108 0.000 0.959 65 D HN 0.413 nan 8.370 nan 0.000 0.452 66 Q N -0.362 119.523 119.800 0.142 0.000 2.084 66 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 66 Q C 2.120 178.176 176.000 0.093 0.000 0.978 66 Q CA 0.641 56.512 55.803 0.114 0.000 0.844 66 Q CB -0.056 28.754 28.738 0.121 0.000 0.898 66 Q HN 0.160 nan 8.270 nan 0.000 0.426 67 L N -0.309 120.982 121.223 0.113 0.000 1.989 67 L HA -0.185 4.156 4.340 0.001 0.000 0.211 67 L C 2.262 179.172 176.870 0.066 0.000 1.071 67 L CA 1.423 56.300 54.840 0.061 0.000 0.749 67 L CB -1.053 41.042 42.059 0.061 0.000 0.890 67 L HN 0.087 nan 8.230 nan 0.000 0.431 68 V N -0.195 119.822 119.914 0.171 0.000 2.252 68 V HA -0.345 3.776 4.120 0.001 0.000 0.249 68 V C 2.454 178.611 176.094 0.105 0.000 1.056 68 V CA 2.116 64.521 62.300 0.175 0.000 1.022 68 V CB -0.457 31.487 31.823 0.202 0.000 0.641 68 V HN 0.356 nan 8.190 nan 0.000 0.445 69 I N -0.615 120.008 120.570 0.090 0.000 2.264 69 I HA -0.260 3.911 4.170 0.001 0.000 0.248 69 I C 2.183 178.329 176.117 0.047 0.000 1.111 69 I CA 1.562 62.901 61.300 0.065 0.000 1.382 69 I CB -0.273 37.763 38.000 0.061 0.000 1.060 69 I HN 0.277 nan 8.210 nan 0.000 0.418 70 L N 0.089 121.335 121.223 0.039 0.000 2.478 70 L HA -0.077 4.263 4.340 0.001 0.000 0.223 70 L C 2.029 178.907 176.870 0.014 0.000 1.140 70 L CA 0.676 55.527 54.840 0.018 0.000 0.842 70 L CB -0.075 41.986 42.059 0.005 0.000 0.953 70 L HN 0.335 nan 8.230 nan 0.000 0.452 71 L N -1.018 120.225 121.223 0.034 0.000 2.585 71 L HA 0.108 4.449 4.340 0.001 0.000 0.226 71 L C 1.033 177.944 176.870 0.068 0.000 1.113 71 L CA -0.059 54.812 54.840 0.051 0.000 0.876 71 L CB 0.092 42.210 42.059 0.098 0.000 1.072 71 L HN 0.135 nan 8.230 nan 0.000 0.468 72 R N 0.550 121.085 120.500 0.059 0.000 2.539 72 R HA 0.043 4.384 4.340 0.001 0.000 0.275 72 R C 0.987 177.308 176.300 0.034 0.000 1.077 72 R CA -0.396 55.737 56.100 0.055 0.000 1.097 72 R CB 0.773 31.104 30.300 0.051 0.000 1.018 72 R HN 0.099 nan 8.270 nan 0.000 0.483 73 E N 0.872 121.091 120.200 0.032 0.000 2.086 73 E HA -0.155 4.196 4.350 0.001 0.000 0.200 73 E C 0.024 176.632 176.600 0.013 0.000 1.012 73 E CA 1.614 58.025 56.400 0.019 0.000 0.812 73 E CB 0.094 29.805 29.700 0.019 0.000 0.743 73 E HN 0.484 nan 8.360 nan 0.000 0.453 74 T N 3.123 117.687 114.554 0.017 0.000 3.060 74 T HA 0.315 4.666 4.350 0.001 0.000 0.367 74 T C -2.480 172.231 174.700 0.017 0.000 1.229 74 T CA -1.235 60.873 62.100 0.014 0.000 1.104 74 T CB 1.612 70.487 68.868 0.012 0.000 1.083 74 T HN -0.069 nan 8.240 nan 0.000 0.524 75 P HA 0.225 nan 4.420 nan 0.000 0.271 75 P C -0.435 176.876 177.300 0.018 0.000 1.216 75 P CA -0.461 62.652 63.100 0.020 0.000 0.771 75 P CB 0.503 32.213 31.700 0.016 0.000 0.864 76 D N 1.905 122.319 120.400 0.023 0.000 2.393 76 D HA 0.146 4.787 4.640 0.001 0.000 0.232 76 D C 1.527 177.840 176.300 0.021 0.000 1.192 76 D CA -0.049 53.963 54.000 0.021 0.000 0.882 76 D CB 0.216 41.031 40.800 0.025 0.000 1.038 76 D HN 0.431 nan 8.370 nan 0.000 0.499 77 G N 3.095 111.905 108.800 0.016 0.000 2.470 77 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 77 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 77 G C 1.199 176.110 174.900 0.018 0.000 1.121 77 G CA 0.467 45.575 45.100 0.014 0.000 0.766 77 G HN 0.504 nan 8.290 nan 0.000 0.553 78 Q N 0.105 119.917 119.800 0.019 0.000 2.083 78 Q HA 0.046 4.387 4.340 0.001 0.000 0.198 78 Q C 3.053 179.070 176.000 0.029 0.000 0.969 78 Q CA 1.139 56.955 55.803 0.022 0.000 0.838 78 Q CB -0.254 28.495 28.738 0.019 0.000 0.900 78 Q HN 0.463 nan 8.270 nan 0.000 0.436 79 A N 1.190 124.028 122.820 0.031 0.000 1.902 79 A HA -0.168 4.153 4.320 0.001 0.000 0.217 79 A C 2.100 179.712 177.584 0.048 0.000 1.181 79 A CA 1.121 53.181 52.037 0.039 0.000 0.623 79 A CB -0.595 18.428 19.000 0.038 0.000 0.818 79 A HN 0.317 nan 8.150 nan 0.000 0.443 80 L N -0.032 121.217 121.223 0.044 0.000 2.017 80 L HA -0.143 4.198 4.340 0.001 0.000 0.208 80 L C 2.273 179.176 176.870 0.055 0.000 1.073 80 L CA 2.628 57.498 54.840 0.050 0.000 0.745 80 L CB -0.592 41.488 42.059 0.035 0.000 0.894 80 L HN 0.485 nan 8.230 nan 0.000 0.432 81 E N -0.083 120.142 120.200 0.042 0.000 2.153 81 E HA -0.268 4.083 4.350 0.001 0.000 0.194 81 E C 2.358 178.996 176.600 0.062 0.000 0.988 81 E CA 1.085 57.512 56.400 0.044 0.000 0.811 81 E CB -0.045 29.673 29.700 0.030 0.000 0.746 81 E HN 0.523 nan 8.360 nan 0.000 0.466 82 R N 0.065 120.601 120.500 0.060 0.000 2.073 82 R HA -0.071 4.269 4.340 0.001 0.000 0.229 82 R C 2.699 179.050 176.300 0.085 0.000 1.120 82 R CA 1.476 57.615 56.100 0.064 0.000 0.967 82 R CB -0.100 30.230 30.300 0.050 0.000 0.862 82 R HN 0.185 nan 8.270 nan 0.000 0.436 83 S N 0.001 115.758 115.700 0.096 0.000 2.387 83 S HA -0.155 4.316 4.470 0.001 0.000 0.226 83 S C 1.848 176.562 174.600 0.189 0.000 1.026 83 S CA 0.727 59.003 58.200 0.126 0.000 0.972 83 S CB -0.149 63.125 63.200 0.124 0.000 0.814 83 S HN 0.355 nan 8.310 nan 0.000 0.477 84 Q N 1.213 121.128 119.800 0.192 0.000 2.096 84 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 84 Q C 2.194 178.360 176.000 0.276 0.000 0.982 84 Q CA 1.675 57.645 55.803 0.278 0.000 0.850 84 Q CB -0.378 28.459 28.738 0.166 0.000 0.901 84 Q HN 0.678 nan 8.270 nan 0.000 0.422 85 N N 0.614 119.419 118.700 0.175 0.000 2.166 85 N HA -0.169 4.572 4.740 0.001 0.000 0.186 85 N C 1.123 176.714 175.510 0.135 0.000 1.019 85 N CA 1.469 54.605 53.050 0.142 0.000 0.856 85 N CB -0.034 38.508 38.487 0.093 0.000 0.993 85 N HN 0.138 nan 8.380 nan 0.000 0.426 86 D N -0.582 119.893 120.400 0.125 0.000 2.117 86 D HA -0.153 4.487 4.640 0.001 0.000 0.197 86 D C 1.586 177.936 176.300 0.083 0.000 0.987 86 D CA 0.644 54.696 54.000 0.086 0.000 0.829 86 D CB -0.452 40.391 40.800 0.073 0.000 0.961 86 D HN 0.333 nan 8.370 nan 0.000 0.460 87 F N 1.632 121.564 119.950 -0.031 0.000 2.102 87 F HA -0.173 4.355 4.527 0.001 0.000 0.298 87 F C 2.454 178.158 175.800 -0.159 0.000 1.105 87 F CA 1.391 59.294 58.000 -0.162 0.000 1.239 87 F CB 0.133 38.919 39.000 -0.356 0.000 0.991 87 F HN -0.199 nan 8.300 nan 0.000 0.474 88 R N -0.012 120.651 120.500 0.271 0.000 2.091 88 R HA -0.212 4.129 4.340 0.001 0.000 0.238 88 R C 2.504 178.846 176.300 0.070 0.000 1.136 88 R CA 1.728 57.948 56.100 0.201 0.000 0.959 88 R CB -0.556 29.868 30.300 0.208 0.000 0.856 88 R HN 0.345 nan 8.270 nan 0.000 0.437 89 R N 0.859 121.387 120.500 0.045 0.000 2.073 89 R HA -0.113 4.228 4.340 0.001 0.000 0.234 89 R C 1.960 178.238 176.300 -0.036 0.000 1.134 89 R CA 1.647 57.754 56.100 0.010 0.000 0.952 89 R CB -0.274 30.035 30.300 0.015 0.000 0.850 89 R HN 0.066 nan 8.270 nan 0.000 0.433 90 V N 1.596 121.456 119.914 -0.091 0.000 2.427 90 V HA -0.205 3.916 4.120 0.001 0.000 0.248 90 V C 2.338 178.337 176.094 -0.159 0.000 1.051 90 V CA 1.327 63.544 62.300 -0.139 0.000 1.048 90 V CB -0.455 31.238 31.823 -0.217 0.000 0.666 90 V HN 0.330 nan 8.190 nan 0.000 0.456 91 L N 0.389 121.496 121.223 -0.193 0.000 2.027 91 L HA -0.097 4.244 4.340 0.001 0.000 0.206 91 L C 2.518 179.358 176.870 -0.050 0.000 1.074 91 L CA 1.896 56.648 54.840 -0.147 0.000 0.745 91 L CB -0.782 41.214 42.059 -0.105 0.000 0.898 91 L HN 0.272 nan 8.230 nan 0.000 0.433 92 E N -0.482 119.708 120.200 -0.018 0.000 2.077 92 E HA -0.286 4.065 4.350 0.001 0.000 0.193 92 E C 2.109 178.706 176.600 -0.006 0.000 0.989 92 E CA 1.378 57.781 56.400 0.004 0.000 0.800 92 E CB -0.427 29.284 29.700 0.018 0.000 0.746 92 E HN 0.652 nan 8.360 nan 0.000 0.452 93 Q N 0.390 120.180 119.800 -0.018 0.000 2.030 93 Q HA -0.128 4.213 4.340 0.001 0.000 0.204 93 Q C 2.220 178.213 176.000 -0.013 0.000 0.986 93 Q CA 2.208 58.002 55.803 -0.015 0.000 0.843 93 Q CB -0.644 28.079 28.738 -0.025 0.000 0.904 93 Q HN 0.353 nan 8.270 nan 0.000 0.420 94 G N 0.255 109.037 108.800 -0.029 0.000 2.476 94 G HA2 -0.333 3.628 3.960 0.001 0.000 0.218 94 G HA3 -0.333 3.628 3.960 0.001 0.000 0.218 94 G C 1.317 176.215 174.900 -0.004 0.000 1.164 94 G CA 1.111 46.199 45.100 -0.020 0.000 0.768 94 G HN 0.331 nan 8.290 nan 0.000 0.560 95 R N 0.533 121.029 120.500 -0.007 0.000 2.120 95 R HA 0.056 4.397 4.340 0.001 0.000 0.234 95 R C 2.947 179.248 176.300 0.003 0.000 1.123 95 R CA 1.030 57.131 56.100 0.002 0.000 0.975 95 R CB -0.314 29.991 30.300 0.008 0.000 0.866 95 R HN 0.374 nan 8.270 nan 0.000 0.446 96 A N 1.116 123.939 122.820 0.005 0.000 1.930 96 A HA -0.095 4.226 4.320 0.001 0.000 0.217 96 A C 1.632 179.223 177.584 0.012 0.000 1.175 96 A CA 1.219 53.260 52.037 0.008 0.000 0.627 96 A CB -0.117 18.889 19.000 0.009 0.000 0.815 96 A HN 0.241 nan 8.150 nan 0.000 0.443 97 N N -0.808 117.907 118.700 0.025 0.000 2.322 97 N HA 0.014 4.755 4.740 0.001 0.000 0.181 97 N C -0.290 175.250 175.510 0.050 0.000 1.088 97 N CA 0.308 53.396 53.050 0.063 0.000 0.885 97 N CB 0.220 38.763 38.487 0.092 0.000 1.013 97 N HN 0.250 nan 8.380 nan 0.000 0.472 98 T N 1.331 115.892 114.554 0.011 0.000 2.834 98 T HA 0.116 4.466 4.350 0.001 0.000 0.298 98 T C 1.774 176.411 174.700 -0.106 0.000 0.966 98 T CA -0.173 61.914 62.100 -0.021 0.000 1.141 98 T CB 1.614 70.481 68.868 -0.002 0.000 0.905 98 T HN 0.010 nan 8.240 nan 0.000 0.535 99 V N -0.146 119.642 119.914 -0.211 0.000 3.431 99 V HA 0.220 4.341 4.120 0.001 0.000 0.253 99 V C 0.818 176.831 176.094 -0.134 0.000 1.184 99 V CA 0.066 62.227 62.300 -0.232 0.000 1.104 99 V CB -0.071 31.504 31.823 -0.413 0.000 0.799 99 V HN 0.759 nan 8.190 nan 0.000 0.462 100 D N 1.146 121.489 120.400 -0.095 0.000 2.390 100 D HA 0.141 4.782 4.640 0.001 0.000 0.249 100 D C 1.023 177.322 176.300 -0.001 0.000 1.144 100 D CA 0.620 54.609 54.000 -0.018 0.000 0.880 100 D CB 2.080 42.926 40.800 0.077 0.000 1.182 100 D HN 0.284 nan 8.370 nan 0.000 0.451 101 S N 2.912 118.614 115.700 0.003 0.000 2.368 101 S HA -0.145 4.326 4.470 0.001 0.000 0.225 101 S C 1.876 176.481 174.600 0.009 0.000 1.030 101 S CA 1.133 59.334 58.200 0.001 0.000 0.999 101 S CB -0.027 63.174 63.200 0.001 0.000 0.844 101 S HN 0.684 nan 8.310 nan 0.000 0.459 102 A N 1.663 124.494 122.820 0.018 0.000 1.898 102 A HA -0.100 4.221 4.320 0.001 0.000 0.216 102 A C 1.965 179.560 177.584 0.019 0.000 1.181 102 A CA 1.292 53.339 52.037 0.016 0.000 0.620 102 A CB -0.531 18.478 19.000 0.014 0.000 0.819 102 A HN 0.531 nan 8.150 nan 0.000 0.442 103 E N -0.312 119.906 120.200 0.030 0.000 2.153 103 E HA -0.225 4.126 4.350 0.001 0.000 0.194 103 E C 2.224 178.835 176.600 0.018 0.000 0.988 103 E CA 1.297 57.715 56.400 0.030 0.000 0.811 103 E CB -0.161 29.571 29.700 0.053 0.000 0.746 103 E HN 0.735 nan 8.360 nan 0.000 0.466 104 Q N 0.182 119.989 119.800 0.011 0.000 2.049 104 Q HA -0.083 4.257 4.340 0.001 0.000 0.198 104 Q C 2.309 178.317 176.000 0.012 0.000 0.971 104 Q CA 1.171 56.978 55.803 0.007 0.000 0.833 104 Q CB -0.125 28.612 28.738 -0.002 0.000 0.896 104 Q HN 0.239 nan 8.270 nan 0.000 0.434 105 A N 1.203 124.031 122.820 0.013 0.000 1.908 105 A HA -0.162 4.159 4.320 0.001 0.000 0.218 105 A C 2.283 179.880 177.584 0.021 0.000 1.181 105 A CA 1.696 53.742 52.037 0.016 0.000 0.627 105 A CB -0.797 18.211 19.000 0.013 0.000 0.818 105 A HN 0.402 nan 8.150 nan 0.000 0.445 106 A N -0.341 122.491 122.820 0.020 0.000 1.902 106 A HA -0.018 4.303 4.320 0.001 0.000 0.217 106 A C 2.163 179.765 177.584 0.030 0.000 1.181 106 A CA 1.453 53.504 52.037 0.024 0.000 0.623 106 A CB -0.604 18.407 19.000 0.019 0.000 0.818 106 A HN 0.466 nan 8.150 nan 0.000 0.443 107 L N -0.404 120.834 121.223 0.024 0.000 2.042 107 L HA -0.217 4.123 4.340 0.001 0.000 0.210 107 L C 2.085 178.981 176.870 0.043 0.000 1.076 107 L CA 1.516 56.371 54.840 0.026 0.000 0.749 107 L CB -0.610 41.457 42.059 0.013 0.000 0.893 107 L HN 0.305 nan 8.230 nan 0.000 0.432 108 D N -0.084 120.338 120.400 0.038 0.000 2.144 108 D HA -0.134 4.507 4.640 0.001 0.000 0.199 108 D C 2.132 178.464 176.300 0.054 0.000 0.984 108 D CA 1.464 55.490 54.000 0.044 0.000 0.834 108 D CB -0.349 40.470 40.800 0.032 0.000 0.955 108 D HN 0.355 nan 8.370 nan 0.000 0.465 109 G N 0.633 109.462 108.800 0.048 0.000 2.418 109 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 109 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 109 G C 1.855 176.801 174.900 0.076 0.000 1.158 109 G CA 0.691 45.822 45.100 0.052 0.000 0.771 109 G HN 0.240 nan 8.290 nan 0.000 0.545 110 V N 0.810 120.777 119.914 0.090 0.000 2.358 110 V HA -0.147 3.974 4.120 0.001 0.000 0.246 110 V C 2.772 178.980 176.094 0.189 0.000 1.047 110 V CA 2.074 64.458 62.300 0.140 0.000 1.035 110 V CB -0.450 31.456 31.823 0.138 0.000 0.658 110 V HN 0.453 nan 8.190 nan 0.000 0.452 111 R N 0.290 120.884 120.500 0.158 0.000 2.073 111 R HA -0.193 4.148 4.340 0.001 0.000 0.234 111 R C 1.997 178.394 176.300 0.161 0.000 1.134 111 R CA 2.223 58.432 56.100 0.182 0.000 0.952 111 R CB -0.422 29.953 30.300 0.125 0.000 0.850 111 R HN 0.487 nan 8.270 nan 0.000 0.433 112 D N 0.600 121.064 120.400 0.107 0.000 2.097 112 D HA -0.135 4.506 4.640 0.001 0.000 0.195 112 D C 1.808 178.149 176.300 0.069 0.000 0.989 112 D CA 1.685 55.730 54.000 0.075 0.000 0.827 112 D CB -0.405 40.426 40.800 0.052 0.000 0.966 112 D HN 0.424 nan 8.370 nan 0.000 0.456 113 A N -0.011 122.857 122.820 0.080 0.000 1.972 113 A HA -0.215 4.106 4.320 0.001 0.000 0.219 113 A C 2.124 179.749 177.584 0.068 0.000 1.169 113 A CA 1.022 53.095 52.037 0.060 0.000 0.635 113 A CB -0.915 18.125 19.000 0.067 0.000 0.810 113 A HN 0.272 nan 8.150 nan 0.000 0.446 114 Y N -0.001 120.279 120.300 -0.034 0.000 2.293 114 Y HA -0.065 4.485 4.550 0.001 0.000 0.291 114 Y C 1.923 177.763 175.900 -0.101 0.000 1.137 114 Y CA 1.281 59.298 58.100 -0.137 0.000 1.202 114 Y CB -0.250 38.101 38.460 -0.182 0.000 0.990 114 Y HN 0.242 nan 8.280 nan 0.000 0.537 115 L N -0.280 120.926 121.223 -0.029 0.000 2.027 115 L HA -0.257 4.084 4.340 0.001 0.000 0.206 115 L C 2.649 179.462 176.870 -0.094 0.000 1.074 115 L CA 1.939 56.736 54.840 -0.072 0.000 0.745 115 L CB -0.526 41.540 42.059 0.012 0.000 0.898 115 L HN 0.223 nan 8.230 nan 0.000 0.433 116 Q N -0.261 119.506 119.800 -0.055 0.000 2.226 116 Q HA -0.252 4.089 4.340 0.001 0.000 0.204 116 Q C 2.188 178.147 176.000 -0.068 0.000 0.975 116 Q CA 1.405 57.188 55.803 -0.033 0.000 0.866 116 Q CB 0.004 28.711 28.738 -0.052 0.000 0.915 116 Q HN 0.413 nan 8.270 nan 0.000 0.440 117 L N 0.960 122.083 121.223 -0.167 0.000 1.988 117 L HA -0.215 4.126 4.340 0.001 0.000 0.207 117 L C 2.383 179.131 176.870 -0.202 0.000 1.071 117 L CA 2.071 56.788 54.840 -0.205 0.000 0.744 117 L CB -0.511 41.377 42.059 -0.285 0.000 0.893 117 L HN 0.324 nan 8.230 nan 0.000 0.433 118 Q N -0.782 118.806 119.800 -0.353 0.000 2.364 118 Q HA -0.066 4.275 4.340 0.001 0.000 0.207 118 Q C 1.901 177.829 176.000 -0.120 0.000 0.970 118 Q CA 1.106 56.748 55.803 -0.268 0.000 0.888 118 Q CB -0.598 27.922 28.738 -0.362 0.000 0.951 118 Q HN 0.549 nan 8.270 nan 0.000 0.469 119 A N 1.185 123.972 122.820 -0.055 0.000 2.067 119 A HA -0.147 4.174 4.320 0.001 0.000 0.219 119 A C 0.821 178.385 177.584 -0.033 0.000 1.158 119 A CA 1.295 53.326 52.037 -0.010 0.000 0.661 119 A CB -0.389 18.640 19.000 0.049 0.000 0.801 119 A HN 0.424 nan 8.150 nan 0.000 0.452 120 H N -1.922 117.091 119.070 -0.095 0.000 2.594 120 H HA 0.216 4.773 4.556 0.001 0.000 0.279 120 H C 1.625 176.907 175.328 -0.077 0.000 1.042 120 H CA 0.805 56.809 56.048 -0.075 0.000 1.177 120 H CB 0.345 30.067 29.762 -0.066 0.000 1.524 120 H HN 0.346 nan 8.280 nan 0.000 0.537 121 T N 0.616 115.169 114.554 -0.001 0.000 2.814 121 T HA -0.025 4.326 4.350 0.001 0.000 0.254 121 T C -0.577 174.102 174.700 -0.034 0.000 1.037 121 T CA 0.552 62.633 62.100 -0.031 0.000 1.143 121 T CB -0.662 68.163 68.868 -0.072 0.000 0.866 121 T HN 0.220 nan 8.240 nan 0.000 0.431 122 P HA -0.026 nan 4.420 nan 0.000 0.220 122 P C 1.252 178.529 177.300 -0.039 0.000 1.144 122 P CA 0.983 64.058 63.100 -0.041 0.000 0.800 122 P CB -0.198 31.473 31.700 -0.048 0.000 0.772 123 A N -1.645 121.147 122.820 -0.047 0.000 1.978 123 A HA -0.119 4.202 4.320 0.001 0.000 0.220 123 A C 1.112 178.678 177.584 -0.028 0.000 1.170 123 A CA 1.271 53.282 52.037 -0.043 0.000 0.636 123 A CB -1.227 17.742 19.000 -0.051 0.000 0.810 123 A HN 0.114 nan 8.150 nan 0.000 0.448 133 D N 0.973 121.429 120.400 0.094 0.000 2.149 133 D HA 0.071 4.712 4.640 0.001 0.000 0.201 133 D C 1.644 178.006 176.300 0.103 0.000 0.972 133 D CA 1.452 55.504 54.000 0.087 0.000 0.835 133 D CB -0.338 40.496 40.800 0.058 0.000 0.966 133 D HN 0.458 nan 8.370 nan 0.000 0.476 134 G N -0.855 108.013 108.800 0.113 0.000 2.494 134 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 134 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 134 G C 1.426 176.412 174.900 0.143 0.000 1.140 134 G CA -0.037 45.126 45.100 0.105 0.000 0.801 134 G HN 0.242 nan 8.290 nan 0.000 0.536 135 F N 1.980 121.956 119.950 0.043 0.000 2.098 135 F HA -0.034 4.494 4.527 0.001 0.000 0.294 135 F C 2.904 178.764 175.800 0.100 0.000 1.107 135 F CA 1.687 59.721 58.000 0.058 0.000 1.234 135 F CB -0.422 38.594 39.000 0.027 0.000 1.002 135 F HN 0.184 nan 8.300 nan 0.000 0.472 136 S N -0.025 115.811 115.700 0.226 0.000 2.380 136 S HA -0.322 4.149 4.470 0.001 0.000 0.229 136 S C 2.001 176.658 174.600 0.095 0.000 1.043 136 S CA 2.078 60.371 58.200 0.154 0.000 1.038 136 S CB -0.589 62.704 63.200 0.156 0.000 0.872 136 S HN 0.563 nan 8.310 nan 0.000 0.456 137 E N 0.794 121.030 120.200 0.060 0.000 2.077 137 E HA 0.069 4.420 4.350 0.001 0.000 0.193 137 E C 2.360 178.950 176.600 -0.018 0.000 0.989 137 E CA 1.317 57.733 56.400 0.027 0.000 0.800 137 E CB -0.602 29.116 29.700 0.028 0.000 0.746 137 E HN 0.635 nan 8.360 nan 0.000 0.452 138 A N -0.063 122.725 122.820 -0.052 0.000 1.898 138 A HA -0.136 4.185 4.320 0.001 0.000 0.216 138 A C 2.090 179.589 177.584 -0.143 0.000 1.181 138 A CA 1.165 53.144 52.037 -0.096 0.000 0.620 138 A CB -0.795 18.143 19.000 -0.105 0.000 0.819 138 A HN 0.392 nan 8.150 nan 0.000 0.442 139 F N 1.710 121.437 119.950 -0.372 0.000 2.126 139 F HA -0.234 4.293 4.527 0.001 0.000 0.299 139 F C 1.945 177.646 175.800 -0.164 0.000 1.096 139 F CA 2.053 59.846 58.000 -0.344 0.000 1.255 139 F CB -0.457 38.275 39.000 -0.446 0.000 0.997 139 F HN 0.337 nan 8.300 nan 0.000 0.479 140 N N 0.462 119.074 118.700 -0.147 0.000 2.061 140 N HA -0.140 4.601 4.740 0.001 0.000 0.193 140 N C 2.152 177.523 175.510 -0.231 0.000 1.030 140 N CA 2.021 54.958 53.050 -0.189 0.000 0.856 140 N CB -1.073 37.397 38.487 -0.029 0.000 1.023 140 N HN 0.396 nan 8.380 nan 0.000 0.424 141 G N 0.429 109.131 108.800 -0.164 0.000 2.446 141 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 141 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 141 G C 1.484 176.281 174.900 -0.173 0.000 1.168 141 G CA 1.054 46.073 45.100 -0.135 0.000 0.771 141 G HN 0.381 nan 8.290 nan 0.000 0.551 142 L N 1.582 122.668 121.223 -0.228 0.000 2.027 142 L HA 0.005 4.346 4.340 0.001 0.000 0.206 142 L C 3.006 179.712 176.870 -0.273 0.000 1.074 142 L CA 2.363 57.071 54.840 -0.220 0.000 0.745 142 L CB -0.691 41.252 42.059 -0.195 0.000 0.898 142 L HN 0.409 nan 8.230 nan 0.000 0.433 143 R N -0.844 119.369 120.500 -0.479 0.000 2.105 143 R HA -0.168 4.173 4.340 0.001 0.000 0.239 143 R C 1.966 178.131 176.300 -0.225 0.000 1.135 143 R CA 1.826 57.684 56.100 -0.403 0.000 0.967 143 R CB -1.394 28.530 30.300 -0.627 0.000 0.861 143 R HN 0.305 nan 8.270 nan 0.000 0.442 144 L N 0.797 121.896 121.223 -0.206 0.000 2.046 144 L HA -0.051 4.290 4.340 0.001 0.000 0.208 144 L C 2.315 179.128 176.870 -0.094 0.000 1.077 144 L CA 1.700 56.465 54.840 -0.125 0.000 0.747 144 L CB -0.477 41.518 42.059 -0.106 0.000 0.896 144 L HN 0.171 nan 8.230 nan 0.000 0.432 145 R N -0.795 119.646 120.500 -0.099 0.000 2.148 145 R HA -0.007 4.333 4.340 0.001 0.000 0.223 145 R C 2.200 178.464 176.300 -0.061 0.000 1.088 145 R CA 0.889 56.947 56.100 -0.070 0.000 0.985 145 R CB -0.740 29.521 30.300 -0.066 0.000 0.880 145 R HN 0.368 nan 8.270 nan 0.000 0.451 146 L N 0.741 121.919 121.223 -0.075 0.000 2.109 146 L HA -0.142 4.199 4.340 0.001 0.000 0.207 146 L C 2.562 179.406 176.870 -0.043 0.000 1.086 146 L CA 1.187 55.995 54.840 -0.054 0.000 0.760 146 L CB -0.369 41.656 42.059 -0.057 0.000 0.910 146 L HN 0.167 nan 8.230 nan 0.000 0.437 147 Q N -0.000 119.769 119.800 -0.052 0.000 2.030 147 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 147 Q C 1.835 177.818 176.000 -0.028 0.000 0.986 147 Q CA 1.795 57.575 55.803 -0.037 0.000 0.843 147 Q CB -0.230 28.482 28.738 -0.043 0.000 0.904 147 Q HN 0.452 nan 8.270 nan 0.000 0.420 148 D N 0.741 121.122 120.400 -0.032 0.000 2.133 148 D HA -0.202 4.439 4.640 0.001 0.000 0.192 148 D C 1.829 178.118 176.300 -0.018 0.000 1.001 148 D CA 1.003 54.989 54.000 -0.024 0.000 0.844 148 D CB -0.353 40.430 40.800 -0.028 0.000 0.944 148 D HN 0.109 nan 8.370 nan 0.000 0.447 149 L N 0.687 121.897 121.223 -0.021 0.000 1.994 149 L HA -0.206 4.135 4.340 0.001 0.000 0.208 149 L C 2.277 179.141 176.870 -0.010 0.000 1.071 149 L CA 1.856 56.687 54.840 -0.015 0.000 0.745 149 L CB -0.978 41.071 42.059 -0.017 0.000 0.892 149 L HN -0.083 nan 8.230 nan 0.000 0.431 150 Q N -0.355 119.438 119.800 -0.011 0.000 2.061 150 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 150 Q C 2.250 178.250 176.000 0.001 0.000 0.984 150 Q CA 2.297 58.097 55.803 -0.005 0.000 0.846 150 Q CB -0.342 28.392 28.738 -0.007 0.000 0.902 150 Q HN 0.705 nan 8.270 nan 0.000 0.421 151 Q N -0.697 119.103 119.800 0.000 0.000 2.167 151 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 151 Q C 1.982 177.989 176.000 0.011 0.000 0.970 151 Q CA 1.060 56.868 55.803 0.008 0.000 0.855 151 Q CB -0.171 28.569 28.738 0.003 0.000 0.911 151 Q HN 0.350 nan 8.270 nan 0.000 0.438 152 L N 0.906 122.131 121.223 0.003 0.000 2.017 152 L HA -0.136 4.205 4.340 0.001 0.000 0.208 152 L C 2.188 179.063 176.870 0.008 0.000 1.073 152 L CA 2.191 57.033 54.840 0.003 0.000 0.745 152 L CB -1.011 41.047 42.059 -0.002 0.000 0.894 152 L HN 0.120 nan 8.230 nan 0.000 0.432 153 A N -0.598 122.226 122.820 0.006 0.000 1.883 153 A HA -0.233 4.088 4.320 0.001 0.000 0.217 153 A C 2.267 179.861 177.584 0.017 0.000 1.186 153 A CA 2.070 54.111 52.037 0.008 0.000 0.624 153 A CB -1.126 17.876 19.000 0.003 0.000 0.822 153 A HN 0.512 nan 8.150 nan 0.000 0.444 154 L N -0.110 121.127 121.223 0.024 0.000 1.989 154 L HA -0.108 4.233 4.340 0.001 0.000 0.211 154 L C 2.698 179.611 176.870 0.071 0.000 1.071 154 L CA 2.463 57.330 54.840 0.045 0.000 0.749 154 L CB -1.046 41.047 42.059 0.056 0.000 0.890 154 L HN 0.363 nan 8.230 nan 0.000 0.431 155 A N -0.384 122.470 122.820 0.056 0.000 1.917 155 A HA -0.182 4.139 4.320 0.001 0.000 0.219 155 A C 2.374 179.981 177.584 0.039 0.000 1.182 155 A CA 1.933 53.998 52.037 0.046 0.000 0.633 155 A CB -1.757 17.255 19.000 0.020 0.000 0.819 155 A HN 0.595 nan 8.150 nan 0.000 0.448 156 G N -0.075 108.742 108.800 0.029 0.000 2.476 156 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 156 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 156 G C 1.537 176.455 174.900 0.031 0.000 1.164 156 G CA 1.274 46.388 45.100 0.022 0.000 0.768 156 G HN 0.513 nan 8.290 nan 0.000 0.560 157 I N 1.449 122.042 120.570 0.039 0.000 2.163 157 I HA -0.169 4.002 4.170 0.001 0.000 0.240 157 I C 3.185 179.347 176.117 0.076 0.000 1.081 157 I CA 1.457 62.782 61.300 0.042 0.000 1.353 157 I CB -0.334 37.681 38.000 0.025 0.000 1.054 157 I HN 0.347 nan 8.210 nan 0.000 0.407 158 S N 0.225 116.004 115.700 0.131 0.000 2.420 158 S HA -0.287 4.184 4.470 0.001 0.000 0.237 158 S C 1.883 176.537 174.600 0.090 0.000 1.023 158 S CA 1.734 60.056 58.200 0.202 0.000 0.991 158 S CB -0.501 62.855 63.200 0.260 0.000 0.792 158 S HN 0.588 nan 8.310 nan 0.000 0.488 159 E N 1.453 121.684 120.200 0.052 0.000 2.033 159 E HA -0.003 4.348 4.350 0.001 0.000 0.189 159 E C 2.250 178.866 176.600 0.026 0.000 0.979 159 E CA 0.800 57.215 56.400 0.024 0.000 0.802 159 E CB -0.517 29.191 29.700 0.013 0.000 0.763 159 E HN 0.640 nan 8.360 nan 0.000 0.449 160 A N 1.200 124.037 122.820 0.028 0.000 1.978 160 A HA -0.168 4.153 4.320 0.001 0.000 0.220 160 A C 1.954 179.554 177.584 0.027 0.000 1.170 160 A CA 1.428 53.478 52.037 0.022 0.000 0.636 160 A CB -0.317 18.694 19.000 0.019 0.000 0.810 160 A HN 0.225 nan 8.150 nan 0.000 0.448 161 E N -1.206 119.019 120.200 0.042 0.000 2.318 161 E HA 0.074 4.425 4.350 0.001 0.000 0.193 161 E C 0.667 177.296 176.600 0.049 0.000 0.998 161 E CA 1.038 57.467 56.400 0.048 0.000 0.859 161 E CB 0.316 30.054 29.700 0.065 0.000 0.812 161 E HN 0.583 nan 8.360 nan 0.000 0.492 162 T N 0.000 114.580 114.554 0.044 0.000 3.816 162 T HA 0.000 4.351 4.350 0.001 0.000 0.228 162 T CA 0.000 62.117 62.100 0.028 0.000 1.349 162 T CB 0.000 68.891 68.868 0.038 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658