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 3l34_1_H DATA FIRST_RESID 43 DATA SEQUENCE EQRXSHHYAT IEVSQQLRQL LGDQLVILLR ETPDGQALER SQNDFRRVLE DATA SEQUENCE QGRANTVDSA EQAALDGVRD AYLQLQAHTP ALLEAPXADN DGFSEAFNGL DATA SEQUENCE RLRLQDLQQL ALAGISE 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 43 E HA 0.000 nan 4.350 nan 0.000 0.291 43 E C 0.000 176.622 176.600 0.036 0.000 1.382 43 E CA 0.000 56.420 56.400 0.034 0.000 0.976 43 E CB 0.000 29.705 29.700 0.008 0.000 0.812 44 Q N 1.088 120.906 119.800 0.030 0.000 2.500 44 Q HA 0.044 4.384 4.340 -0.001 0.000 0.213 44 Q C 1.139 177.172 176.000 0.055 0.000 0.974 44 Q CA 0.696 56.516 55.803 0.028 0.000 0.918 44 Q CB 0.114 28.857 28.738 0.008 0.000 0.980 44 Q HN 0.058 nan 8.270 nan 0.000 0.505 48 H N 0.986 120.080 119.070 0.041 0.000 2.403 48 H HA 0.262 4.817 4.556 -0.001 0.000 0.298 48 H C 1.949 177.265 175.328 -0.020 0.000 1.059 48 H CA 2.175 58.209 56.048 -0.023 0.000 1.363 48 H CB -0.185 29.511 29.762 -0.109 0.000 1.410 48 H HN 0.444 nan 8.280 nan 0.000 0.528 49 H N -0.934 118.176 119.070 0.065 0.000 2.423 49 H HA -0.134 4.422 4.556 -0.001 0.000 0.297 49 H C 1.500 176.831 175.328 0.006 0.000 1.075 49 H CA 1.612 57.665 56.048 0.008 0.000 1.342 49 H CB -0.237 29.585 29.762 0.100 0.000 1.395 49 H HN 0.530 nan 8.280 nan 0.000 0.530 50 Y N 0.362 120.680 120.300 0.029 0.000 2.373 50 Y HA -0.096 4.453 4.550 -0.001 0.000 0.293 50 Y C 2.727 178.586 175.900 -0.068 0.000 1.129 50 Y CA 0.522 58.614 58.100 -0.012 0.000 1.226 50 Y CB 0.123 38.585 38.460 0.003 0.000 1.000 50 Y HN 0.175 nan 8.280 nan 0.000 0.549 51 A N -0.465 122.367 122.820 0.020 0.000 1.930 51 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 51 A C 2.203 179.686 177.584 -0.168 0.000 1.175 51 A CA 2.135 54.122 52.037 -0.083 0.000 0.627 51 A CB -1.033 17.900 19.000 -0.113 0.000 0.815 51 A HN 0.355 nan 8.150 nan 0.000 0.443 52 T N 0.478 114.871 114.554 -0.269 0.000 2.737 52 T HA -0.060 4.290 4.350 -0.001 0.000 0.265 52 T C 1.809 176.429 174.700 -0.132 0.000 1.038 52 T CA 1.214 63.181 62.100 -0.221 0.000 1.144 52 T CB -0.273 68.453 68.868 -0.236 0.000 0.866 52 T HN 0.285 nan 8.240 nan 0.000 0.434 53 I N 1.479 121.976 120.570 -0.122 0.000 2.194 53 I HA -0.179 3.991 4.170 -0.001 0.000 0.246 53 I C 2.635 178.686 176.117 -0.109 0.000 1.093 53 I CA 1.591 62.813 61.300 -0.131 0.000 1.355 53 I CB -0.967 36.901 38.000 -0.220 0.000 1.046 53 I HN 0.286 nan 8.210 nan 0.000 0.413 54 E N 0.958 121.103 120.200 -0.092 0.000 2.077 54 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 54 E C 2.221 178.767 176.600 -0.089 0.000 0.989 54 E CA 1.232 57.589 56.400 -0.071 0.000 0.800 54 E CB -0.183 29.492 29.700 -0.042 0.000 0.746 54 E HN 0.241 nan 8.360 nan 0.000 0.452 55 V N 0.799 120.650 119.914 -0.106 0.000 2.295 55 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 55 V C 2.496 178.507 176.094 -0.139 0.000 1.049 55 V CA 2.048 64.271 62.300 -0.129 0.000 1.024 55 V CB -0.923 30.823 31.823 -0.130 0.000 0.648 55 V HN 0.485 nan 8.190 nan 0.000 0.447 56 S N -0.355 115.278 115.700 -0.111 0.000 2.368 56 S HA -0.315 4.155 4.470 -0.001 0.000 0.225 56 S C 1.929 176.480 174.600 -0.081 0.000 1.030 56 S CA 1.713 59.858 58.200 -0.092 0.000 0.999 56 S CB -0.549 62.611 63.200 -0.067 0.000 0.844 56 S HN 0.668 nan 8.310 nan 0.000 0.459 57 Q N 0.978 120.731 119.800 -0.078 0.000 2.084 57 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 57 Q C 2.664 178.626 176.000 -0.063 0.000 0.978 57 Q CA 1.768 57.533 55.803 -0.062 0.000 0.844 57 Q CB -0.262 28.440 28.738 -0.061 0.000 0.898 57 Q HN 0.711 nan 8.270 nan 0.000 0.426 58 Q N 0.106 119.853 119.800 -0.088 0.000 2.079 58 Q HA -0.123 4.217 4.340 -0.001 0.000 0.200 58 Q C 2.192 178.112 176.000 -0.132 0.000 0.974 58 Q CA 0.938 56.682 55.803 -0.098 0.000 0.840 58 Q CB -0.031 28.640 28.738 -0.112 0.000 0.898 58 Q HN 0.398 nan 8.270 nan 0.000 0.430 59 L N 0.312 121.405 121.223 -0.217 0.000 2.046 59 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 59 L C 2.717 179.595 176.870 0.013 0.000 1.077 59 L CA 1.172 55.814 54.840 -0.330 0.000 0.747 59 L CB -0.510 41.250 42.059 -0.498 0.000 0.896 59 L HN 0.227 nan 8.230 nan 0.000 0.432 60 R N 0.506 121.018 120.500 0.019 0.000 2.081 60 R HA -0.266 4.074 4.340 -0.001 0.000 0.235 60 R C 2.308 178.658 176.300 0.084 0.000 1.131 60 R CA 2.083 58.229 56.100 0.078 0.000 0.960 60 R CB -0.201 30.120 30.300 0.035 0.000 0.856 60 R HN 0.292 nan 8.270 nan 0.000 0.436 61 Q N 0.833 120.656 119.800 0.039 0.000 2.050 61 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 61 Q C 2.117 178.167 176.000 0.082 0.000 0.980 61 Q CA 1.884 57.710 55.803 0.037 0.000 0.840 61 Q CB -0.285 28.456 28.738 0.004 0.000 0.898 61 Q HN 0.509 nan 8.270 nan 0.000 0.424 62 L N -0.239 121.051 121.223 0.111 0.000 2.056 62 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 62 L C 2.315 179.330 176.870 0.242 0.000 1.078 62 L CA 0.705 55.653 54.840 0.180 0.000 0.749 62 L CB -0.580 41.611 42.059 0.220 0.000 0.901 62 L HN 0.345 nan 8.230 nan 0.000 0.433 63 L N 0.359 121.762 121.223 0.299 0.000 2.046 63 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 63 L C 2.341 179.328 176.870 0.195 0.000 1.077 63 L CA 2.164 57.146 54.840 0.237 0.000 0.747 63 L CB -1.204 41.011 42.059 0.260 0.000 0.896 63 L HN 0.120 nan 8.230 nan 0.000 0.432 64 G N -1.058 107.855 108.800 0.188 0.000 2.442 64 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 64 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 64 G C 1.272 176.287 174.900 0.192 0.000 1.141 64 G CA 0.858 46.084 45.100 0.210 0.000 0.763 64 G HN 0.440 nan 8.290 nan 0.000 0.554 65 D N 0.418 120.900 120.400 0.137 0.000 2.123 65 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 65 D C 2.668 179.043 176.300 0.124 0.000 0.992 65 D CA 0.996 55.064 54.000 0.114 0.000 0.833 65 D CB -0.272 40.585 40.800 0.095 0.000 0.954 65 D HN 0.407 nan 8.370 nan 0.000 0.455 66 Q N -0.066 119.812 119.800 0.131 0.000 2.046 66 Q HA -0.053 4.287 4.340 -0.001 0.000 0.200 66 Q C 2.546 178.606 176.000 0.101 0.000 0.975 66 Q CA 0.711 56.578 55.803 0.107 0.000 0.836 66 Q CB -0.097 28.703 28.738 0.103 0.000 0.896 66 Q HN 0.285 nan 8.270 nan 0.000 0.428 67 L N -0.256 121.045 121.223 0.130 0.000 2.042 67 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 67 L C 2.345 179.297 176.870 0.137 0.000 1.076 67 L CA 0.795 55.699 54.840 0.108 0.000 0.749 67 L CB -0.563 41.569 42.059 0.121 0.000 0.893 67 L HN 0.097 nan 8.230 nan 0.000 0.432 68 V N 0.164 120.213 119.914 0.226 0.000 2.295 68 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 68 V C 2.338 178.513 176.094 0.136 0.000 1.049 68 V CA 1.968 64.403 62.300 0.225 0.000 1.024 68 V CB -0.324 31.623 31.823 0.206 0.000 0.648 68 V HN 0.309 nan 8.190 nan 0.000 0.447 69 I N -0.528 120.104 120.570 0.105 0.000 2.208 69 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 69 I C 2.250 178.404 176.117 0.060 0.000 1.097 69 I CA 1.650 62.994 61.300 0.074 0.000 1.363 69 I CB -0.295 37.743 38.000 0.063 0.000 1.051 69 I HN 0.249 nan 8.210 nan 0.000 0.413 70 L N -0.072 121.183 121.223 0.054 0.000 2.275 70 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 70 L C 2.042 178.928 176.870 0.027 0.000 1.119 70 L CA 0.921 55.779 54.840 0.030 0.000 0.790 70 L CB -0.241 41.826 42.059 0.014 0.000 0.919 70 L HN 0.288 nan 8.230 nan 0.000 0.443 71 L N -1.021 120.234 121.223 0.054 0.000 2.592 71 L HA 0.080 4.420 4.340 -0.001 0.000 0.227 71 L C 1.054 177.974 176.870 0.084 0.000 1.127 71 L CA -0.079 54.802 54.840 0.069 0.000 0.884 71 L CB -0.191 41.956 42.059 0.148 0.000 1.065 71 L HN 0.122 nan 8.230 nan 0.000 0.457 72 R N 0.650 121.192 120.500 0.070 0.000 2.560 72 R HA 0.031 4.371 4.340 -0.001 0.000 0.270 72 R C 1.262 177.585 176.300 0.040 0.000 1.074 72 R CA -0.088 56.049 56.100 0.061 0.000 1.140 72 R CB 0.773 31.106 30.300 0.055 0.000 1.073 72 R HN 0.207 nan 8.270 nan 0.000 0.527 73 E N 0.238 120.460 120.200 0.036 0.000 2.107 73 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 73 E C -0.198 176.413 176.600 0.018 0.000 0.982 73 E CA 0.985 57.399 56.400 0.023 0.000 0.809 73 E CB 0.228 29.942 29.700 0.023 0.000 0.756 73 E HN 0.316 nan 8.360 nan 0.000 0.459 74 T N 3.279 117.846 114.554 0.022 0.000 3.241 74 T HA 0.313 4.663 4.350 -0.001 0.000 0.387 74 T C -2.602 172.111 174.700 0.022 0.000 1.451 74 T CA -1.406 60.705 62.100 0.018 0.000 1.363 74 T CB 1.360 70.238 68.868 0.016 0.000 1.074 74 T HN 0.045 nan 8.240 nan 0.000 0.598 75 P HA 0.110 nan 4.420 nan 0.000 0.265 75 P C -0.178 177.135 177.300 0.023 0.000 1.193 75 P CA -0.292 62.823 63.100 0.025 0.000 0.765 75 P CB 0.472 32.185 31.700 0.021 0.000 0.823 76 D N 2.500 122.916 120.400 0.027 0.000 2.435 76 D HA 0.093 4.733 4.640 -0.001 0.000 0.230 76 D C 1.630 177.945 176.300 0.024 0.000 1.215 76 D CA 0.095 54.110 54.000 0.025 0.000 0.947 76 D CB -0.079 40.737 40.800 0.027 0.000 1.048 76 D HN 0.427 nan 8.370 nan 0.000 0.512 77 G N 3.188 112.000 108.800 0.019 0.000 2.469 77 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.220 77 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.220 77 G C 1.310 176.223 174.900 0.021 0.000 1.136 77 G CA 0.629 45.739 45.100 0.018 0.000 0.759 77 G HN 0.423 nan 8.290 nan 0.000 0.562 78 Q N 0.562 120.375 119.800 0.021 0.000 2.046 78 Q HA 0.033 4.373 4.340 -0.001 0.000 0.200 78 Q C 2.966 178.984 176.000 0.029 0.000 0.975 78 Q CA 1.451 57.268 55.803 0.023 0.000 0.836 78 Q CB -0.981 27.769 28.738 0.020 0.000 0.896 78 Q HN 0.455 nan 8.270 nan 0.000 0.428 79 A N 0.856 123.695 122.820 0.031 0.000 1.972 79 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 79 A C 2.132 179.744 177.584 0.046 0.000 1.169 79 A CA 1.207 53.266 52.037 0.037 0.000 0.635 79 A CB -0.545 18.477 19.000 0.036 0.000 0.810 79 A HN 0.310 nan 8.150 nan 0.000 0.446 80 L N 0.038 121.287 121.223 0.044 0.000 2.027 80 L HA -0.108 4.231 4.340 -0.001 0.000 0.206 80 L C 2.251 179.154 176.870 0.056 0.000 1.074 80 L CA 2.628 57.498 54.840 0.050 0.000 0.745 80 L CB -0.664 41.418 42.059 0.037 0.000 0.898 80 L HN 0.585 nan 8.230 nan 0.000 0.433 81 E N -0.574 119.653 120.200 0.045 0.000 2.058 81 E HA -0.281 4.068 4.350 -0.001 0.000 0.194 81 E C 2.347 178.983 176.600 0.060 0.000 0.997 81 E CA 1.410 57.839 56.400 0.047 0.000 0.801 81 E CB -0.087 29.633 29.700 0.034 0.000 0.746 81 E HN 0.463 nan 8.360 nan 0.000 0.450 82 R N -0.064 120.468 120.500 0.053 0.000 2.081 82 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 82 R C 2.689 179.032 176.300 0.071 0.000 1.131 82 R CA 1.301 57.434 56.100 0.054 0.000 0.960 82 R CB -0.381 29.945 30.300 0.043 0.000 0.856 82 R HN 0.092 nan 8.270 nan 0.000 0.436 83 S N 0.614 116.363 115.700 0.081 0.000 2.368 83 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 83 S C 1.859 176.551 174.600 0.153 0.000 1.030 83 S CA 1.243 59.508 58.200 0.107 0.000 0.999 83 S CB 0.060 63.323 63.200 0.105 0.000 0.844 83 S HN 0.318 nan 8.310 nan 0.000 0.459 84 Q N 0.722 120.616 119.800 0.155 0.000 2.084 84 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 84 Q C 2.195 178.321 176.000 0.211 0.000 0.978 84 Q CA 1.459 57.398 55.803 0.226 0.000 0.844 84 Q CB -0.314 28.531 28.738 0.178 0.000 0.898 84 Q HN 0.486 nan 8.270 nan 0.000 0.426 85 N N 1.072 119.856 118.700 0.139 0.000 2.104 85 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 85 N C 1.093 176.662 175.510 0.097 0.000 1.024 85 N CA 1.543 54.658 53.050 0.109 0.000 0.853 85 N CB -0.148 38.383 38.487 0.074 0.000 1.008 85 N HN 0.160 nan 8.380 nan 0.000 0.424 86 D N -0.434 120.021 120.400 0.092 0.000 2.117 86 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 86 D C 1.699 178.025 176.300 0.044 0.000 0.987 86 D CA 0.592 54.626 54.000 0.057 0.000 0.829 86 D CB -0.569 40.262 40.800 0.053 0.000 0.961 86 D HN 0.332 nan 8.370 nan 0.000 0.460 87 F N 1.715 121.612 119.950 -0.089 0.000 2.102 87 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 87 F C 2.390 178.049 175.800 -0.236 0.000 1.105 87 F CA 1.412 59.280 58.000 -0.221 0.000 1.239 87 F CB 0.133 38.882 39.000 -0.420 0.000 0.991 87 F HN -0.191 nan 8.300 nan 0.000 0.474 88 R N -0.191 120.407 120.500 0.163 0.000 2.096 88 R HA -0.178 4.161 4.340 -0.001 0.000 0.235 88 R C 2.419 178.732 176.300 0.022 0.000 1.127 88 R CA 1.527 57.702 56.100 0.124 0.000 0.968 88 R CB -0.512 29.891 30.300 0.171 0.000 0.861 88 R HN 0.322 nan 8.270 nan 0.000 0.440 89 R N 0.827 121.330 120.500 0.005 0.000 2.066 89 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 89 R C 2.095 178.356 176.300 -0.064 0.000 1.131 89 R CA 1.263 57.353 56.100 -0.017 0.000 0.955 89 R CB -0.101 30.196 30.300 -0.005 0.000 0.851 89 R HN 0.043 nan 8.270 nan 0.000 0.432 90 V N 1.581 121.421 119.914 -0.123 0.000 2.343 90 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 90 V C 2.315 178.292 176.094 -0.195 0.000 1.051 90 V CA 1.557 63.753 62.300 -0.174 0.000 1.036 90 V CB -0.539 31.130 31.823 -0.255 0.000 0.654 90 V HN 0.344 nan 8.190 nan 0.000 0.451 91 L N 0.145 121.215 121.223 -0.255 0.000 2.017 91 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 91 L C 2.490 179.312 176.870 -0.080 0.000 1.073 91 L CA 1.981 56.705 54.840 -0.194 0.000 0.745 91 L CB -0.896 41.063 42.059 -0.166 0.000 0.894 91 L HN 0.247 nan 8.230 nan 0.000 0.432 92 E N -0.193 119.980 120.200 -0.045 0.000 2.058 92 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 92 E C 2.186 178.774 176.600 -0.020 0.000 0.997 92 E CA 1.553 57.945 56.400 -0.014 0.000 0.801 92 E CB -0.338 29.364 29.700 0.004 0.000 0.746 92 E HN 0.679 nan 8.360 nan 0.000 0.450 93 Q N -0.481 119.300 119.800 -0.033 0.000 2.135 93 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 93 Q C 2.212 178.198 176.000 -0.024 0.000 0.981 93 Q CA 1.460 57.247 55.803 -0.026 0.000 0.856 93 Q CB -0.365 28.351 28.738 -0.035 0.000 0.902 93 Q HN 0.335 nan 8.270 nan 0.000 0.425 94 G N 0.727 109.501 108.800 -0.043 0.000 2.408 94 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 94 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 94 G C 1.348 176.242 174.900 -0.010 0.000 1.150 94 G CA 0.294 45.372 45.100 -0.037 0.000 0.776 94 G HN 0.189 nan 8.290 nan 0.000 0.542 95 R N 0.224 120.718 120.500 -0.010 0.000 2.189 95 R HA 0.180 4.519 4.340 -0.001 0.000 0.218 95 R C 2.722 179.028 176.300 0.009 0.000 1.074 95 R CA 0.908 57.011 56.100 0.005 0.000 0.991 95 R CB -0.073 30.232 30.300 0.009 0.000 0.883 95 R HN 0.371 nan 8.270 nan 0.000 0.457 96 A N 1.018 123.841 122.820 0.006 0.000 1.924 96 A HA 0.009 4.329 4.320 -0.001 0.000 0.211 96 A C 1.175 178.764 177.584 0.009 0.000 1.198 96 A CA 0.409 52.450 52.037 0.006 0.000 0.657 96 A CB 0.091 19.092 19.000 0.003 0.000 0.852 96 A HN 0.141 nan 8.150 nan 0.000 0.454 97 N N 0.560 119.271 118.700 0.017 0.000 2.471 97 N HA 0.078 4.818 4.740 -0.001 0.000 0.205 97 N C -0.134 175.416 175.510 0.067 0.000 1.251 97 N CA 0.680 53.749 53.050 0.032 0.000 0.843 97 N CB 0.128 38.637 38.487 0.036 0.000 1.044 97 N HN 0.426 nan 8.380 nan 0.000 0.461 98 T N -1.994 112.587 114.554 0.044 0.000 2.821 98 T HA 0.406 4.756 4.350 -0.001 0.000 0.306 98 T C -0.449 174.242 174.700 -0.014 0.000 1.313 98 T CA -0.492 61.629 62.100 0.034 0.000 1.012 98 T CB 1.517 70.471 68.868 0.143 0.000 1.298 98 T HN -0.245 nan 8.240 nan 0.000 0.502 99 V N 1.734 121.617 119.914 -0.052 0.000 3.372 99 V HA 0.353 4.473 4.120 -0.001 0.000 0.304 99 V C -0.227 175.848 176.094 -0.031 0.000 1.530 99 V CA -0.107 62.169 62.300 -0.040 0.000 1.080 99 V CB 0.458 32.248 31.823 -0.055 0.000 0.929 99 V HN 0.910 nan 8.190 nan 0.000 0.455 100 D N 0.585 120.972 120.400 -0.021 0.000 2.383 100 D HA 0.106 4.746 4.640 -0.001 0.000 0.252 100 D C 1.538 177.850 176.300 0.020 0.000 1.166 100 D CA 1.087 55.090 54.000 0.005 0.000 0.879 100 D CB 2.036 42.857 40.800 0.036 0.000 1.164 100 D HN 0.408 nan 8.370 nan 0.000 0.462 101 S N 3.812 119.522 115.700 0.017 0.000 2.353 101 S HA -0.228 4.241 4.470 -0.001 0.000 0.222 101 S C 2.110 176.725 174.600 0.026 0.000 1.035 101 S CA 1.040 59.252 58.200 0.019 0.000 1.025 101 S CB -0.741 62.469 63.200 0.017 0.000 0.902 101 S HN 0.559 nan 8.310 nan 0.000 0.440 102 A N 1.972 124.811 122.820 0.032 0.000 1.940 102 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 102 A C 2.198 179.804 177.584 0.036 0.000 1.176 102 A CA 1.710 53.769 52.037 0.035 0.000 0.631 102 A CB -0.754 18.272 19.000 0.043 0.000 0.814 102 A HN 0.720 nan 8.150 nan 0.000 0.446 103 E N -0.639 119.586 120.200 0.041 0.000 2.072 103 E HA -0.179 4.171 4.350 -0.001 0.000 0.190 103 E C 2.218 178.836 176.600 0.030 0.000 0.982 103 E CA 1.106 57.529 56.400 0.038 0.000 0.803 103 E CB -0.192 29.542 29.700 0.055 0.000 0.755 103 E HN 0.733 nan 8.360 nan 0.000 0.453 104 Q N 0.008 119.826 119.800 0.029 0.000 2.291 104 Q HA -0.074 4.265 4.340 -0.001 0.000 0.205 104 Q C 1.955 177.970 176.000 0.025 0.000 0.970 104 Q CA 1.072 56.890 55.803 0.024 0.000 0.876 104 Q CB 0.068 28.818 28.738 0.020 0.000 0.935 104 Q HN 0.192 nan 8.270 nan 0.000 0.455 105 A N 0.527 123.363 122.820 0.026 0.000 1.943 105 A HA 0.158 4.478 4.320 -0.001 0.000 0.213 105 A C 2.230 179.832 177.584 0.031 0.000 1.181 105 A CA 0.891 52.945 52.037 0.028 0.000 0.653 105 A CB -0.429 18.587 19.000 0.026 0.000 0.833 105 A HN 0.329 nan 8.150 nan 0.000 0.451 106 A N 0.060 122.897 122.820 0.030 0.000 1.940 106 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 106 A C 2.128 179.732 177.584 0.034 0.000 1.176 106 A CA 1.531 53.587 52.037 0.031 0.000 0.631 106 A CB -0.573 18.442 19.000 0.026 0.000 0.814 106 A HN 0.462 nan 8.150 nan 0.000 0.446 107 L N -0.894 120.346 121.223 0.027 0.000 2.072 107 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 107 L C 2.074 178.971 176.870 0.045 0.000 1.079 107 L CA 1.214 56.069 54.840 0.025 0.000 0.752 107 L CB -0.589 41.475 42.059 0.008 0.000 0.906 107 L HN 0.255 nan 8.230 nan 0.000 0.436 108 D N 0.250 120.676 120.400 0.043 0.000 2.123 108 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 108 D C 2.107 178.445 176.300 0.063 0.000 0.992 108 D CA 1.475 55.505 54.000 0.050 0.000 0.833 108 D CB -0.315 40.509 40.800 0.040 0.000 0.954 108 D HN 0.323 nan 8.370 nan 0.000 0.455 109 G N 0.509 109.344 108.800 0.058 0.000 2.446 109 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 109 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 109 G C 1.870 176.825 174.900 0.090 0.000 1.168 109 G CA 0.852 45.991 45.100 0.064 0.000 0.771 109 G HN 0.250 nan 8.290 nan 0.000 0.551 110 V N 0.918 120.894 119.914 0.102 0.000 2.343 110 V HA -0.156 3.964 4.120 -0.001 0.000 0.247 110 V C 2.889 179.111 176.094 0.214 0.000 1.051 110 V CA 1.934 64.329 62.300 0.158 0.000 1.036 110 V CB -0.456 31.452 31.823 0.141 0.000 0.654 110 V HN 0.314 nan 8.190 nan 0.000 0.451 111 R N 0.351 120.954 120.500 0.172 0.000 2.083 111 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 111 R C 1.992 178.399 176.300 0.178 0.000 1.137 111 R CA 2.313 58.530 56.100 0.195 0.000 0.951 111 R CB -0.793 29.584 30.300 0.129 0.000 0.851 111 R HN 0.507 nan 8.270 nan 0.000 0.434 112 D N 0.163 120.636 120.400 0.121 0.000 2.117 112 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 112 D C 1.732 178.085 176.300 0.088 0.000 0.987 112 D CA 1.647 55.700 54.000 0.089 0.000 0.829 112 D CB -0.304 40.535 40.800 0.065 0.000 0.961 112 D HN 0.354 nan 8.370 nan 0.000 0.460 113 A N -0.176 122.708 122.820 0.107 0.000 1.930 113 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 113 A C 2.138 179.776 177.584 0.090 0.000 1.175 113 A CA 1.014 53.106 52.037 0.091 0.000 0.627 113 A CB -0.872 18.188 19.000 0.100 0.000 0.815 113 A HN 0.309 nan 8.150 nan 0.000 0.443 114 Y N 0.470 120.779 120.300 0.015 0.000 2.263 114 Y HA -0.061 4.488 4.550 -0.001 0.000 0.292 114 Y C 1.894 177.761 175.900 -0.055 0.000 1.130 114 Y CA 1.255 59.311 58.100 -0.073 0.000 1.179 114 Y CB -0.267 38.147 38.460 -0.077 0.000 0.998 114 Y HN 0.221 nan 8.280 nan 0.000 0.532 115 L N -0.256 120.963 121.223 -0.006 0.000 2.043 115 L HA -0.324 4.016 4.340 -0.001 0.000 0.212 115 L C 2.585 179.381 176.870 -0.123 0.000 1.075 115 L CA 1.569 56.369 54.840 -0.067 0.000 0.752 115 L CB -0.637 41.429 42.059 0.011 0.000 0.891 115 L HN 0.255 nan 8.230 nan 0.000 0.432 116 Q N -0.423 119.340 119.800 -0.062 0.000 2.079 116 Q HA -0.193 4.146 4.340 -0.001 0.000 0.200 116 Q C 2.316 178.314 176.000 -0.003 0.000 0.974 116 Q CA 1.503 57.310 55.803 0.008 0.000 0.840 116 Q CB -0.379 28.390 28.738 0.052 0.000 0.898 116 Q HN 0.444 nan 8.270 nan 0.000 0.430 117 L N 0.906 122.040 121.223 -0.149 0.000 2.046 117 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 117 L C 2.459 179.162 176.870 -0.277 0.000 1.077 117 L CA 1.602 56.324 54.840 -0.196 0.000 0.747 117 L CB -0.283 41.607 42.059 -0.282 0.000 0.896 117 L HN 0.204 nan 8.230 nan 0.000 0.432 118 Q N -0.712 118.790 119.800 -0.496 0.000 2.096 118 Q HA -0.258 4.082 4.340 -0.001 0.000 0.204 118 Q C 2.204 178.074 176.000 -0.218 0.000 0.982 118 Q CA 1.836 57.394 55.803 -0.409 0.000 0.850 118 Q CB -0.298 28.173 28.738 -0.444 0.000 0.901 118 Q HN 0.738 nan 8.270 nan 0.000 0.422 119 A N -0.394 122.310 122.820 -0.193 0.000 2.015 119 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 119 A C 1.194 178.607 177.584 -0.284 0.000 1.163 119 A CA 1.511 53.413 52.037 -0.225 0.000 0.646 119 A CB -0.471 18.373 19.000 -0.261 0.000 0.806 119 A HN 0.420 nan 8.150 nan 0.000 0.448 120 H N -1.838 117.164 119.070 -0.112 0.000 2.551 120 H HA 0.113 4.669 4.556 -0.001 0.000 0.271 120 H C 1.902 177.178 175.328 -0.087 0.000 0.984 120 H CA 0.925 56.920 56.048 -0.089 0.000 1.164 120 H CB 0.346 30.058 29.762 -0.084 0.000 1.437 120 H HN 0.397 nan 8.280 nan 0.000 0.550 121 T N 1.001 115.541 114.554 -0.024 0.000 2.777 121 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 121 T C -0.633 174.049 174.700 -0.030 0.000 1.040 121 T CA 0.945 63.023 62.100 -0.037 0.000 1.141 121 T CB -0.750 68.074 68.868 -0.073 0.000 0.868 121 T HN 0.297 nan 8.240 nan 0.000 0.444 122 P HA -0.028 nan 4.420 nan 0.000 0.216 122 P C 1.423 178.709 177.300 -0.023 0.000 1.150 122 P CA 1.158 64.237 63.100 -0.034 0.000 0.837 122 P CB -0.165 31.507 31.700 -0.046 0.000 0.786 123 A N -1.002 121.806 122.820 -0.019 0.000 1.930 123 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 123 A C 2.123 179.703 177.584 -0.007 0.000 1.175 123 A CA 1.323 53.355 52.037 -0.008 0.000 0.627 123 A CB -1.552 17.453 19.000 0.009 0.000 0.815 123 A HN 0.152 nan 8.150 nan 0.000 0.443 124 L N -1.036 120.184 121.223 -0.006 0.000 2.109 124 L HA -0.015 4.325 4.340 -0.001 0.000 0.207 124 L C 2.181 179.043 176.870 -0.014 0.000 1.086 124 L CA 1.367 56.199 54.840 -0.014 0.000 0.760 124 L CB -0.458 41.591 42.059 -0.017 0.000 0.910 124 L HN 0.341 nan 8.230 nan 0.000 0.437 125 L N -0.230 120.986 121.223 -0.011 0.000 2.042 125 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 125 L C 2.344 179.209 176.870 -0.007 0.000 1.076 125 L CA 1.851 56.687 54.840 -0.008 0.000 0.749 125 L CB -0.711 41.343 42.059 -0.008 0.000 0.893 125 L HN 0.391 nan 8.230 nan 0.000 0.432 126 E N -0.140 120.054 120.200 -0.010 0.000 2.274 126 E HA 0.019 4.368 4.350 -0.001 0.000 0.194 126 E C 0.866 177.460 176.600 -0.010 0.000 0.996 126 E CA 0.462 56.856 56.400 -0.010 0.000 0.840 126 E CB -0.167 29.526 29.700 -0.011 0.000 0.772 126 E HN 0.570 nan 8.360 nan 0.000 0.491 127 A N 2.675 125.487 122.820 -0.013 0.000 2.354 127 A HA 0.341 4.660 4.320 -0.001 0.000 0.269 127 A C -2.071 175.503 177.584 -0.017 0.000 1.109 127 A CA -1.272 50.755 52.037 -0.017 0.000 0.800 127 A CB 0.069 19.055 19.000 -0.022 0.000 1.045 127 A HN -0.091 nan 8.150 nan 0.000 0.489 131 D N 0.684 121.084 120.400 -0.001 0.000 2.194 131 D HA -0.042 4.598 4.640 -0.001 0.000 0.204 131 D C 0.332 176.642 176.300 0.017 0.000 0.964 131 D CA 1.906 55.909 54.000 0.005 0.000 0.846 131 D CB 0.142 40.944 40.800 0.003 0.000 0.962 131 D HN 0.745 nan 8.370 nan 0.000 0.490 132 N N -1.501 117.217 118.700 0.030 0.000 3.106 132 N HA 0.119 4.858 4.740 -0.001 0.000 0.253 132 N C -0.829 174.718 175.510 0.061 0.000 1.506 132 N CA -0.660 52.413 53.050 0.040 0.000 0.876 132 N CB 0.434 38.944 38.487 0.038 0.000 1.452 132 N HN -0.394 nan 8.380 nan 0.000 0.542 133 D N -1.095 119.341 120.400 0.061 0.000 2.336 133 D HA 0.178 4.818 4.640 -0.001 0.000 0.229 133 D C 1.639 177.995 176.300 0.092 0.000 1.061 133 D CA 0.545 54.591 54.000 0.076 0.000 0.875 133 D CB -0.520 40.314 40.800 0.057 0.000 0.904 133 D HN 0.726 nan 8.370 nan 0.000 0.525 134 G N 0.242 109.100 108.800 0.096 0.000 2.446 134 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.217 134 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.217 134 G C 1.424 176.401 174.900 0.128 0.000 1.168 134 G CA 0.230 45.388 45.100 0.095 0.000 0.771 134 G HN 0.323 nan 8.290 nan 0.000 0.551 135 F N 1.423 121.396 119.950 0.039 0.000 2.128 135 F HA 0.003 4.530 4.527 -0.000 0.000 0.295 135 F C 2.969 178.828 175.800 0.098 0.000 1.100 135 F CA 1.623 59.655 58.000 0.054 0.000 1.260 135 F CB -0.341 38.672 39.000 0.022 0.000 1.009 135 F HN 0.196 nan 8.300 nan 0.000 0.476 136 S N 0.062 115.924 115.700 0.270 0.000 2.365 136 S HA -0.288 4.182 4.470 -0.001 0.000 0.225 136 S C 1.984 176.649 174.600 0.109 0.000 1.039 136 S CA 2.108 60.432 58.200 0.206 0.000 1.033 136 S CB -0.527 62.776 63.200 0.172 0.000 0.887 136 S HN 0.616 nan 8.310 nan 0.000 0.447 137 E N 0.358 120.593 120.200 0.059 0.000 2.106 137 E HA -0.018 4.331 4.350 -0.001 0.000 0.192 137 E C 2.390 178.969 176.600 -0.034 0.000 0.984 137 E CA 0.929 57.339 56.400 0.017 0.000 0.806 137 E CB -0.290 29.422 29.700 0.019 0.000 0.750 137 E HN 0.641 nan 8.360 nan 0.000 0.458 138 A N 0.808 123.586 122.820 -0.071 0.000 1.930 138 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 138 A C 1.948 179.432 177.584 -0.166 0.000 1.175 138 A CA 0.859 52.822 52.037 -0.123 0.000 0.627 138 A CB -0.652 18.263 19.000 -0.140 0.000 0.815 138 A HN 0.369 nan 8.150 nan 0.000 0.443 139 F N 1.141 120.855 119.950 -0.394 0.000 2.146 139 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 139 F C 2.053 177.759 175.800 -0.157 0.000 1.096 139 F CA 1.913 59.706 58.000 -0.345 0.000 1.275 139 F CB -0.188 38.556 39.000 -0.426 0.000 1.008 139 F HN 0.290 nan 8.300 nan 0.000 0.480 140 N N 0.775 119.339 118.700 -0.227 0.000 2.043 140 N HA -0.147 4.593 4.740 -0.001 0.000 0.193 140 N C 2.117 177.473 175.510 -0.257 0.000 1.037 140 N CA 1.896 54.792 53.050 -0.256 0.000 0.851 140 N CB -1.111 37.337 38.487 -0.065 0.000 1.027 140 N HN 0.413 nan 8.380 nan 0.000 0.422 141 G N 0.679 109.374 108.800 -0.176 0.000 2.446 141 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 141 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 141 G C 1.535 176.333 174.900 -0.170 0.000 1.168 141 G CA 1.039 46.055 45.100 -0.140 0.000 0.771 141 G HN 0.376 nan 8.290 nan 0.000 0.551 142 L N 1.613 122.710 121.223 -0.210 0.000 2.017 142 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 142 L C 2.977 179.701 176.870 -0.242 0.000 1.073 142 L CA 2.535 57.260 54.840 -0.192 0.000 0.745 142 L CB -0.663 41.296 42.059 -0.166 0.000 0.894 142 L HN 0.414 nan 8.230 nan 0.000 0.432 143 R N -0.407 119.836 120.500 -0.429 0.000 2.096 143 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 143 R C 2.047 178.204 176.300 -0.238 0.000 1.127 143 R CA 1.987 57.844 56.100 -0.406 0.000 0.968 143 R CB -1.408 28.450 30.300 -0.736 0.000 0.861 143 R HN 0.427 nan 8.270 nan 0.000 0.440 144 L N 0.314 121.406 121.223 -0.218 0.000 2.046 144 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 144 L C 2.764 179.574 176.870 -0.100 0.000 1.077 144 L CA 1.606 56.367 54.840 -0.132 0.000 0.747 144 L CB -0.417 41.576 42.059 -0.109 0.000 0.896 144 L HN 0.225 nan 8.230 nan 0.000 0.432 145 R N -0.024 120.413 120.500 -0.104 0.000 2.096 145 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 145 R C 2.296 178.555 176.300 -0.068 0.000 1.127 145 R CA 1.142 57.197 56.100 -0.076 0.000 0.968 145 R CB -0.348 29.909 30.300 -0.072 0.000 0.861 145 R HN 0.325 nan 8.270 nan 0.000 0.440 146 L N 0.561 121.736 121.223 -0.080 0.000 2.056 146 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 146 L C 2.479 179.317 176.870 -0.053 0.000 1.078 146 L CA 1.384 56.187 54.840 -0.061 0.000 0.749 146 L CB -0.381 41.641 42.059 -0.061 0.000 0.901 146 L HN 0.242 nan 8.230 nan 0.000 0.433 147 Q N -0.200 119.563 119.800 -0.061 0.000 2.084 147 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 147 Q C 1.723 177.697 176.000 -0.044 0.000 0.978 147 Q CA 1.608 57.381 55.803 -0.050 0.000 0.844 147 Q CB -0.100 28.607 28.738 -0.053 0.000 0.898 147 Q HN 0.444 nan 8.270 nan 0.000 0.426 148 D N 0.368 120.741 120.400 -0.045 0.000 2.224 148 D HA -0.106 4.533 4.640 -0.001 0.000 0.205 148 D C 1.731 178.011 176.300 -0.032 0.000 0.965 148 D CA 0.471 54.449 54.000 -0.037 0.000 0.852 148 D CB -0.033 40.745 40.800 -0.037 0.000 0.947 148 D HN 0.095 nan 8.370 nan 0.000 0.494 149 L N 0.845 122.047 121.223 -0.034 0.000 2.056 149 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 149 L C 2.224 179.077 176.870 -0.028 0.000 1.078 149 L CA 1.722 56.544 54.840 -0.029 0.000 0.749 149 L CB -0.570 41.471 42.059 -0.029 0.000 0.901 149 L HN -0.037 nan 8.230 nan 0.000 0.433 150 Q N -0.912 118.868 119.800 -0.032 0.000 2.084 150 Q HA -0.301 4.039 4.340 -0.001 0.000 0.202 150 Q C 2.330 178.307 176.000 -0.038 0.000 0.978 150 Q CA 2.110 57.891 55.803 -0.036 0.000 0.844 150 Q CB -0.261 28.452 28.738 -0.040 0.000 0.898 150 Q HN 0.726 nan 8.270 nan 0.000 0.426 151 Q N -0.138 119.641 119.800 -0.035 0.000 2.084 151 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 151 Q C 2.146 178.135 176.000 -0.019 0.000 0.978 151 Q CA 1.376 57.160 55.803 -0.030 0.000 0.844 151 Q CB -0.125 28.597 28.738 -0.027 0.000 0.898 151 Q HN 0.454 nan 8.270 nan 0.000 0.426 152 L N 0.466 121.678 121.223 -0.018 0.000 2.046 152 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 152 L C 2.151 179.016 176.870 -0.009 0.000 1.077 152 L CA 2.298 57.131 54.840 -0.011 0.000 0.747 152 L CB -0.855 41.196 42.059 -0.013 0.000 0.896 152 L HN 0.245 nan 8.230 nan 0.000 0.432 153 A N -0.672 122.139 122.820 -0.015 0.000 1.898 153 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 153 A C 2.252 179.830 177.584 -0.010 0.000 1.181 153 A CA 1.736 53.765 52.037 -0.013 0.000 0.620 153 A CB -0.836 18.153 19.000 -0.018 0.000 0.819 153 A HN 0.499 nan 8.150 nan 0.000 0.442 154 L N -0.754 120.457 121.223 -0.020 0.000 2.131 154 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 154 L C 3.056 179.942 176.870 0.026 0.000 1.092 154 L CA 0.943 55.772 54.840 -0.019 0.000 0.759 154 L CB -0.527 41.492 42.059 -0.067 0.000 0.903 154 L HN 0.450 nan 8.230 nan 0.000 0.435 155 A N 0.334 123.167 122.820 0.022 0.000 1.933 155 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 155 A C 2.403 180.005 177.584 0.031 0.000 1.175 155 A CA 1.672 53.730 52.037 0.035 0.000 0.628 155 A CB -1.121 17.892 19.000 0.021 0.000 0.814 155 A HN 0.438 nan 8.150 nan 0.000 0.444 156 G N -0.006 108.805 108.800 0.019 0.000 2.408 156 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.217 156 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.217 156 G C 1.495 176.409 174.900 0.022 0.000 1.150 156 G CA 1.066 46.175 45.100 0.015 0.000 0.776 156 G HN 0.487 nan 8.290 nan 0.000 0.542 157 I N 1.125 121.712 120.570 0.029 0.000 2.286 157 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 157 I C 2.900 179.054 176.117 0.062 0.000 1.115 157 I CA 0.909 62.234 61.300 0.041 0.000 1.392 157 I CB -0.185 37.840 38.000 0.042 0.000 1.065 157 I HN 0.078 nan 8.210 nan 0.000 0.418 158 S N 0.322 116.071 115.700 0.082 0.000 2.400 158 S HA -0.186 4.283 4.470 -0.001 0.000 0.232 158 S C 0.974 175.594 174.600 0.035 0.000 1.025 158 S CA 1.052 59.298 58.200 0.077 0.000 0.993 158 S CB -0.590 62.662 63.200 0.086 0.000 0.808 158 S HN 0.624 nan 8.310 nan 0.000 0.478 159 E N 0.000 120.216 120.200 0.027 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.409 56.400 0.015 0.000 0.976 159 E CB 0.000 29.707 29.700 0.012 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440