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_E DATA FIRST_RESID 42 DATA SEQUENCE QEQRXSHHYA TIEVSQQLRQ LLGDQLVILL RXXXXGQALE RSQNDFRRVL DATA SEQUENCE EQGRANTVDS AEQAALDGVR DAYLQLQAHX XXXXXXXXXX NDGFSEAFNG DATA SEQUENCE LRLRLQDLQQ LALAGIS 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 0.000 176.030 176.000 0.051 0.000 1.003 42 Q CA 0.000 55.827 55.803 0.041 0.000 1.022 42 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 43 E N 0.501 120.722 120.200 0.035 0.000 2.046 43 E HA -0.179 4.170 4.350 -0.001 0.000 0.190 43 E C 1.863 178.486 176.600 0.038 0.000 0.982 43 E CA 1.474 57.895 56.400 0.034 0.000 0.800 43 E CB 0.215 29.923 29.700 0.014 0.000 0.756 43 E HN 0.803 nan 8.360 nan 0.000 0.449 44 Q N 0.524 120.339 119.800 0.025 0.000 2.096 44 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 44 Q C 1.112 177.127 176.000 0.025 0.000 0.982 44 Q CA 0.793 56.610 55.803 0.024 0.000 0.850 44 Q CB -0.181 28.560 28.738 0.006 0.000 0.901 44 Q HN 0.030 nan 8.270 nan 0.000 0.422 48 H N 1.123 120.163 119.070 -0.051 0.000 2.395 48 H HA 0.185 4.740 4.556 -0.001 0.000 0.299 48 H C 1.996 177.264 175.328 -0.100 0.000 1.070 48 H CA 2.299 58.277 56.048 -0.116 0.000 1.356 48 H CB -0.017 29.622 29.762 -0.206 0.000 1.401 48 H HN 0.440 nan 8.280 nan 0.000 0.524 49 H N -1.093 118.050 119.070 0.122 0.000 2.387 49 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 49 H C 1.724 176.998 175.328 -0.090 0.000 1.090 49 H CA 1.479 57.521 56.048 -0.010 0.000 1.332 49 H CB -0.603 29.114 29.762 -0.074 0.000 1.386 49 H HN 0.499 nan 8.280 nan 0.000 0.516 50 Y N 0.937 121.277 120.300 0.067 0.000 2.224 50 Y HA -0.163 4.387 4.550 -0.001 0.000 0.289 50 Y C 2.830 178.702 175.900 -0.046 0.000 1.146 50 Y CA 0.984 59.090 58.100 0.010 0.000 1.182 50 Y CB -0.362 38.098 38.460 0.001 0.000 0.983 50 Y HN 0.197 nan 8.280 nan 0.000 0.524 51 A N -0.346 122.492 122.820 0.030 0.000 1.883 51 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 51 A C 2.285 179.819 177.584 -0.083 0.000 1.186 51 A CA 2.409 54.392 52.037 -0.090 0.000 0.624 51 A CB -1.288 17.544 19.000 -0.281 0.000 0.822 51 A HN 0.422 nan 8.150 nan 0.000 0.444 52 T N -0.003 114.503 114.554 -0.080 0.000 2.652 52 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 52 T C 1.833 176.513 174.700 -0.033 0.000 1.039 52 T CA 1.533 63.610 62.100 -0.038 0.000 1.153 52 T CB -0.369 68.518 68.868 0.032 0.000 0.863 52 T HN 0.392 nan 8.240 nan 0.000 0.428 53 I N 0.714 121.263 120.570 -0.035 0.000 2.361 53 I HA -0.144 4.025 4.170 -0.001 0.000 0.251 53 I C 2.629 178.737 176.117 -0.016 0.000 1.133 53 I CA 1.253 62.527 61.300 -0.044 0.000 1.413 53 I CB -0.156 37.784 38.000 -0.100 0.000 1.073 53 I HN 0.330 nan 8.210 nan 0.000 0.424 54 E N -0.094 120.107 120.200 0.003 0.000 2.077 54 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 54 E C 2.291 178.870 176.600 -0.034 0.000 0.989 54 E CA 1.476 57.875 56.400 -0.002 0.000 0.800 54 E CB -0.150 29.552 29.700 0.004 0.000 0.746 54 E HN 0.343 nan 8.360 nan 0.000 0.452 55 V N 1.933 121.814 119.914 -0.056 0.000 2.255 55 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 55 V C 2.630 178.671 176.094 -0.088 0.000 1.051 55 V CA 2.262 64.509 62.300 -0.087 0.000 1.018 55 V CB -0.733 31.031 31.823 -0.098 0.000 0.641 55 V HN 0.349 nan 8.190 nan 0.000 0.445 56 S N -0.426 115.238 115.700 -0.059 0.000 2.368 56 S HA -0.297 4.172 4.470 -0.001 0.000 0.225 56 S C 1.888 176.478 174.600 -0.018 0.000 1.030 56 S CA 1.590 59.767 58.200 -0.039 0.000 0.999 56 S CB -0.527 62.659 63.200 -0.023 0.000 0.844 56 S HN 0.691 nan 8.310 nan 0.000 0.459 57 Q N 1.206 120.997 119.800 -0.015 0.000 2.050 57 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 57 Q C 2.640 178.639 176.000 -0.001 0.000 0.980 57 Q CA 1.667 57.469 55.803 -0.002 0.000 0.840 57 Q CB -0.309 28.430 28.738 0.002 0.000 0.898 57 Q HN 0.701 nan 8.270 nan 0.000 0.424 58 Q N 0.356 120.145 119.800 -0.020 0.000 2.050 58 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 58 Q C 2.243 178.238 176.000 -0.009 0.000 0.980 58 Q CA 1.100 56.890 55.803 -0.022 0.000 0.840 58 Q CB -0.162 28.547 28.738 -0.048 0.000 0.898 58 Q HN 0.386 nan 8.270 nan 0.000 0.424 59 L N 0.350 121.541 121.223 -0.052 0.000 2.017 59 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 59 L C 2.539 179.526 176.870 0.195 0.000 1.073 59 L CA 0.996 55.825 54.840 -0.018 0.000 0.745 59 L CB -0.510 41.431 42.059 -0.198 0.000 0.894 59 L HN 0.199 nan 8.230 nan 0.000 0.432 60 R N 0.326 120.898 120.500 0.121 0.000 2.096 60 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 60 R C 2.144 178.514 176.300 0.117 0.000 1.127 60 R CA 1.330 57.507 56.100 0.128 0.000 0.968 60 R CB -0.685 29.661 30.300 0.076 0.000 0.861 60 R HN 0.570 nan 8.270 nan 0.000 0.440 61 Q N 0.032 119.882 119.800 0.083 0.000 2.119 61 Q HA -0.040 4.299 4.340 -0.001 0.000 0.201 61 Q C 1.980 178.041 176.000 0.100 0.000 0.972 61 Q CA 0.770 56.611 55.803 0.064 0.000 0.847 61 Q CB -0.007 28.751 28.738 0.034 0.000 0.903 61 Q HN 0.121 nan 8.270 nan 0.000 0.433 62 L N 0.171 121.482 121.223 0.147 0.000 2.156 62 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 62 L C 2.162 179.152 176.870 0.201 0.000 1.095 62 L CA 1.082 56.035 54.840 0.189 0.000 0.770 62 L CB -0.993 41.222 42.059 0.261 0.000 0.914 62 L HN 0.296 nan 8.230 nan 0.000 0.439 63 L N 0.096 121.452 121.223 0.221 0.000 2.109 63 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 63 L C 2.296 179.260 176.870 0.157 0.000 1.086 63 L CA 1.846 56.769 54.840 0.138 0.000 0.760 63 L CB -0.970 41.174 42.059 0.142 0.000 0.910 63 L HN 0.187 nan 8.230 nan 0.000 0.437 64 G N -1.278 107.630 108.800 0.180 0.000 2.422 64 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 64 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 64 G C 1.227 176.256 174.900 0.214 0.000 1.140 64 G CA 0.734 45.978 45.100 0.239 0.000 0.775 64 G HN 0.388 nan 8.290 nan 0.000 0.545 65 D N 0.412 120.896 120.400 0.140 0.000 2.144 65 D HA -0.063 4.576 4.640 -0.001 0.000 0.199 65 D C 2.621 178.993 176.300 0.120 0.000 0.984 65 D CA 0.805 54.874 54.000 0.115 0.000 0.834 65 D CB -0.139 40.716 40.800 0.093 0.000 0.955 65 D HN 0.381 nan 8.370 nan 0.000 0.465 66 Q N -0.519 119.351 119.800 0.117 0.000 2.311 66 Q HA 0.027 4.367 4.340 -0.001 0.000 0.203 66 Q C 1.957 178.005 176.000 0.079 0.000 0.954 66 Q CA 0.310 56.164 55.803 0.085 0.000 0.885 66 Q CB 0.348 29.123 28.738 0.063 0.000 0.963 66 Q HN 0.233 nan 8.270 nan 0.000 0.471 67 L N -0.419 120.876 121.223 0.120 0.000 2.127 67 L HA -0.074 4.266 4.340 -0.001 0.000 0.203 67 L C 2.261 179.198 176.870 0.111 0.000 1.080 67 L CA 0.933 55.819 54.840 0.076 0.000 0.768 67 L CB -0.787 41.293 42.059 0.035 0.000 0.924 67 L HN 0.125 nan 8.230 nan 0.000 0.444 68 V N 0.604 120.668 119.914 0.251 0.000 2.282 68 V HA -0.334 3.785 4.120 -0.001 0.000 0.249 68 V C 2.538 178.710 176.094 0.131 0.000 1.057 68 V CA 1.758 64.201 62.300 0.238 0.000 1.032 68 V CB -0.253 31.696 31.823 0.210 0.000 0.645 68 V HN 0.258 nan 8.190 nan 0.000 0.447 69 I N -0.736 119.895 120.570 0.101 0.000 2.052 69 I HA -0.270 3.900 4.170 -0.001 0.000 0.235 69 I C 2.380 178.528 176.117 0.052 0.000 1.046 69 I CA 1.451 62.792 61.300 0.068 0.000 1.308 69 I CB -0.517 37.518 38.000 0.058 0.000 1.031 69 I HN 0.246 nan 8.210 nan 0.000 0.395 70 L N 0.441 121.688 121.223 0.039 0.000 2.189 70 L HA -0.211 4.128 4.340 -0.001 0.000 0.214 70 L C 2.315 179.195 176.870 0.017 0.000 1.097 70 L CA 1.896 56.746 54.840 0.017 0.000 0.764 70 L CB -1.100 40.957 42.059 -0.003 0.000 0.900 70 L HN 0.376 nan 8.230 nan 0.000 0.436 71 L N -1.690 119.557 121.223 0.039 0.000 2.509 71 L HA 0.008 4.347 4.340 -0.001 0.000 0.222 71 L C 1.561 178.473 176.870 0.069 0.000 1.123 71 L CA -0.113 54.760 54.840 0.054 0.000 0.856 71 L CB -0.168 41.957 42.059 0.111 0.000 0.985 71 L HN 0.160 nan 8.230 nan 0.000 0.456 78 Q N 1.385 121.196 119.800 0.019 0.000 2.061 78 Q HA -0.017 4.322 4.340 -0.001 0.000 0.204 78 Q C 2.696 178.713 176.000 0.028 0.000 0.984 78 Q CA 1.955 57.771 55.803 0.022 0.000 0.846 78 Q CB -0.771 27.979 28.738 0.019 0.000 0.902 78 Q HN 0.564 nan 8.270 nan 0.000 0.421 79 A N 1.434 124.271 122.820 0.029 0.000 1.933 79 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 79 A C 2.185 179.794 177.584 0.042 0.000 1.175 79 A CA 1.349 53.407 52.037 0.035 0.000 0.628 79 A CB -0.649 18.371 19.000 0.034 0.000 0.814 79 A HN 0.293 nan 8.150 nan 0.000 0.444 80 L N -0.171 121.075 121.223 0.038 0.000 1.970 80 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 80 L C 2.227 179.128 176.870 0.051 0.000 1.071 80 L CA 2.645 57.510 54.840 0.042 0.000 0.751 80 L CB -0.842 41.233 42.059 0.027 0.000 0.889 80 L HN 0.360 nan 8.230 nan 0.000 0.432 81 E N -0.380 119.847 120.200 0.044 0.000 2.085 81 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 81 E C 2.414 179.052 176.600 0.064 0.000 0.994 81 E CA 1.390 57.821 56.400 0.052 0.000 0.801 81 E CB -0.333 29.390 29.700 0.038 0.000 0.743 81 E HN 0.376 nan 8.360 nan 0.000 0.453 82 R N -0.263 120.270 120.500 0.054 0.000 2.159 82 R HA -0.102 4.237 4.340 -0.001 0.000 0.237 82 R C 2.253 178.596 176.300 0.072 0.000 1.131 82 R CA 1.520 57.653 56.100 0.055 0.000 0.982 82 R CB -0.232 30.093 30.300 0.043 0.000 0.868 82 R HN 0.075 nan 8.270 nan 0.000 0.453 83 S N -0.511 115.240 115.700 0.084 0.000 2.421 83 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 83 S C 1.673 176.370 174.600 0.162 0.000 1.035 83 S CA 0.482 58.748 58.200 0.109 0.000 0.953 83 S CB 0.128 63.388 63.200 0.100 0.000 0.810 83 S HN 0.422 nan 8.310 nan 0.000 0.497 84 Q N 0.841 120.739 119.800 0.164 0.000 2.083 84 Q HA 0.007 4.346 4.340 -0.001 0.000 0.198 84 Q C 1.779 177.931 176.000 0.253 0.000 0.969 84 Q CA 1.236 57.190 55.803 0.251 0.000 0.838 84 Q CB -0.150 28.704 28.738 0.192 0.000 0.900 84 Q HN 0.462 nan 8.270 nan 0.000 0.436 85 N N 0.871 119.668 118.700 0.161 0.000 2.244 85 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 85 N C 1.192 176.761 175.510 0.098 0.000 1.016 85 N CA 0.963 54.086 53.050 0.122 0.000 0.866 85 N CB -0.182 38.354 38.487 0.082 0.000 0.980 85 N HN 0.220 nan 8.380 nan 0.000 0.430 86 D N 0.310 120.771 120.400 0.102 0.000 2.104 86 D HA -0.130 4.509 4.640 -0.001 0.000 0.194 86 D C 1.706 178.038 176.300 0.054 0.000 0.994 86 D CA 0.591 54.633 54.000 0.069 0.000 0.830 86 D CB -0.181 40.666 40.800 0.077 0.000 0.959 86 D HN 0.184 nan 8.370 nan 0.000 0.452 87 F N 1.673 121.591 119.950 -0.055 0.000 2.084 87 F HA -0.095 4.431 4.527 -0.001 0.000 0.296 87 F C 2.453 178.112 175.800 -0.236 0.000 1.111 87 F CA 1.303 59.199 58.000 -0.173 0.000 1.224 87 F CB 0.028 38.867 39.000 -0.269 0.000 0.991 87 F HN -0.207 nan 8.300 nan 0.000 0.471 88 R N -0.052 120.487 120.500 0.066 0.000 2.152 88 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 88 R C 2.427 178.692 176.300 -0.058 0.000 1.117 88 R CA 1.192 57.296 56.100 0.007 0.000 0.981 88 R CB -0.435 29.957 30.300 0.153 0.000 0.870 88 R HN 0.355 nan 8.270 nan 0.000 0.451 89 R N 0.798 121.273 120.500 -0.042 0.000 2.055 89 R HA -0.087 4.252 4.340 -0.001 0.000 0.228 89 R C 2.154 178.393 176.300 -0.101 0.000 1.143 89 R CA 1.351 57.422 56.100 -0.048 0.000 0.945 89 R CB -0.298 29.990 30.300 -0.020 0.000 0.841 89 R HN -0.007 nan 8.270 nan 0.000 0.429 90 V N 1.919 121.746 119.914 -0.145 0.000 2.324 90 V HA -0.284 3.836 4.120 -0.001 0.000 0.250 90 V C 2.404 178.354 176.094 -0.239 0.000 1.060 90 V CA 1.839 64.028 62.300 -0.185 0.000 1.042 90 V CB -0.583 31.108 31.823 -0.220 0.000 0.650 90 V HN 0.380 nan 8.190 nan 0.000 0.450 91 L N -0.185 120.825 121.223 -0.355 0.000 2.046 91 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 91 L C 2.448 179.216 176.870 -0.169 0.000 1.077 91 L CA 1.971 56.608 54.840 -0.340 0.000 0.747 91 L CB -0.637 41.152 42.059 -0.450 0.000 0.896 91 L HN 0.261 nan 8.230 nan 0.000 0.432 92 E N -0.573 119.555 120.200 -0.119 0.000 2.112 92 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 92 E C 2.138 178.706 176.600 -0.053 0.000 0.979 92 E CA 0.947 57.310 56.400 -0.062 0.000 0.814 92 E CB -0.160 29.519 29.700 -0.035 0.000 0.762 92 E HN 0.670 nan 8.360 nan 0.000 0.460 93 Q N -0.195 119.567 119.800 -0.063 0.000 2.061 93 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 93 Q C 2.258 178.228 176.000 -0.050 0.000 0.984 93 Q CA 1.522 57.295 55.803 -0.050 0.000 0.846 93 Q CB -0.497 28.207 28.738 -0.056 0.000 0.902 93 Q HN 0.269 nan 8.270 nan 0.000 0.421 94 G N 1.370 110.126 108.800 -0.072 0.000 2.446 94 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 94 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 94 G C 1.511 176.391 174.900 -0.033 0.000 1.168 94 G CA 0.726 45.787 45.100 -0.065 0.000 0.771 94 G HN 0.217 nan 8.290 nan 0.000 0.551 95 R N 0.408 120.886 120.500 -0.037 0.000 2.096 95 R HA -0.067 4.272 4.340 -0.001 0.000 0.240 95 R C 2.962 179.262 176.300 0.001 0.000 1.139 95 R CA 1.378 57.469 56.100 -0.014 0.000 0.952 95 R CB -0.372 29.918 30.300 -0.017 0.000 0.854 95 R HN 0.366 nan 8.270 nan 0.000 0.436 96 A N 0.235 123.052 122.820 -0.004 0.000 2.066 96 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 96 A C 1.688 179.284 177.584 0.020 0.000 1.157 96 A CA 1.056 53.097 52.037 0.005 0.000 0.670 96 A CB -0.327 18.672 19.000 -0.001 0.000 0.804 96 A HN 0.357 nan 8.150 nan 0.000 0.453 97 N N -0.174 118.543 118.700 0.027 0.000 2.236 97 N HA -0.017 4.722 4.740 -0.001 0.000 0.196 97 N C -0.166 175.439 175.510 0.158 0.000 1.114 97 N CA 0.586 53.675 53.050 0.066 0.000 0.859 97 N CB 0.306 38.809 38.487 0.026 0.000 0.982 97 N HN 0.497 nan 8.380 nan 0.000 0.493 98 T N -1.742 112.882 114.554 0.118 0.000 2.845 98 T HA 0.198 4.547 4.350 -0.001 0.000 0.288 98 T C 0.945 175.692 174.700 0.077 0.000 0.980 98 T CA -0.609 61.588 62.100 0.163 0.000 1.071 98 T CB 2.180 71.105 68.868 0.095 0.000 0.941 98 T HN -0.176 nan 8.240 nan 0.000 0.487 99 V N 1.321 121.249 119.914 0.023 0.000 3.085 99 V HA 0.125 4.244 4.120 -0.001 0.000 0.245 99 V C 0.838 176.922 176.094 -0.017 0.000 1.114 99 V CA 0.482 62.757 62.300 -0.042 0.000 1.108 99 V CB -0.342 31.398 31.823 -0.139 0.000 0.798 99 V HN 1.057 nan 8.190 nan 0.000 0.471 100 D N 0.512 120.917 120.400 0.008 0.000 2.412 100 D HA 0.006 4.645 4.640 -0.001 0.000 0.257 100 D C 1.324 177.643 176.300 0.031 0.000 1.217 100 D CA 0.742 54.762 54.000 0.032 0.000 0.897 100 D CB 1.734 42.586 40.800 0.086 0.000 1.132 100 D HN 0.405 nan 8.370 nan 0.000 0.493 101 S N 3.158 118.870 115.700 0.020 0.000 2.400 101 S HA -0.184 4.286 4.470 -0.001 0.000 0.232 101 S C 1.897 176.509 174.600 0.021 0.000 1.025 101 S CA 1.070 59.280 58.200 0.017 0.000 0.993 101 S CB 0.035 63.242 63.200 0.012 0.000 0.808 101 S HN 0.667 nan 8.310 nan 0.000 0.478 102 A N 1.676 124.512 122.820 0.025 0.000 1.897 102 A HA -0.055 4.264 4.320 -0.001 0.000 0.215 102 A C 2.047 179.648 177.584 0.027 0.000 1.181 102 A CA 1.106 53.157 52.037 0.023 0.000 0.620 102 A CB -0.436 18.576 19.000 0.020 0.000 0.821 102 A HN 0.513 nan 8.150 nan 0.000 0.443 103 E N -0.065 120.160 120.200 0.041 0.000 2.106 103 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 103 E C 2.237 178.855 176.600 0.030 0.000 0.984 103 E CA 1.138 57.563 56.400 0.042 0.000 0.806 103 E CB -0.174 29.570 29.700 0.072 0.000 0.750 103 E HN 0.659 nan 8.360 nan 0.000 0.458 104 Q N 0.284 120.102 119.800 0.030 0.000 2.096 104 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 104 Q C 2.305 178.317 176.000 0.020 0.000 0.982 104 Q CA 1.451 57.267 55.803 0.022 0.000 0.850 104 Q CB -0.269 28.481 28.738 0.020 0.000 0.901 104 Q HN 0.244 nan 8.270 nan 0.000 0.422 105 A N 1.372 124.205 122.820 0.021 0.000 1.898 105 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 105 A C 2.399 179.997 177.584 0.023 0.000 1.181 105 A CA 1.572 53.621 52.037 0.021 0.000 0.620 105 A CB -0.661 18.350 19.000 0.019 0.000 0.819 105 A HN 0.385 nan 8.150 nan 0.000 0.442 106 A N -0.206 122.627 122.820 0.021 0.000 1.902 106 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 106 A C 2.164 179.762 177.584 0.024 0.000 1.181 106 A CA 1.550 53.600 52.037 0.022 0.000 0.623 106 A CB -0.599 18.411 19.000 0.017 0.000 0.818 106 A HN 0.469 nan 8.150 nan 0.000 0.443 107 L N -0.638 120.594 121.223 0.014 0.000 2.093 107 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 107 L C 1.979 178.862 176.870 0.022 0.000 1.085 107 L CA 1.244 56.086 54.840 0.004 0.000 0.755 107 L CB -0.603 41.447 42.059 -0.015 0.000 0.904 107 L HN 0.260 nan 8.230 nan 0.000 0.435 108 D N 0.182 120.599 120.400 0.027 0.000 2.144 108 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 108 D C 2.150 178.483 176.300 0.054 0.000 0.984 108 D CA 1.409 55.432 54.000 0.039 0.000 0.834 108 D CB -0.340 40.480 40.800 0.032 0.000 0.955 108 D HN 0.324 nan 8.370 nan 0.000 0.465 109 G N 0.533 109.363 108.800 0.051 0.000 2.402 109 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 109 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 109 G C 1.848 176.801 174.900 0.088 0.000 1.162 109 G CA 0.721 45.857 45.100 0.060 0.000 0.777 109 G HN 0.230 nan 8.290 nan 0.000 0.539 110 V N 0.685 120.655 119.914 0.093 0.000 2.261 110 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 110 V C 2.809 179.028 176.094 0.208 0.000 1.047 110 V CA 2.077 64.465 62.300 0.147 0.000 1.015 110 V CB -0.527 31.365 31.823 0.116 0.000 0.642 110 V HN 0.333 nan 8.190 nan 0.000 0.446 111 R N 0.009 120.601 120.500 0.153 0.000 2.112 111 R HA -0.242 4.098 4.340 -0.001 0.000 0.242 111 R C 2.095 178.508 176.300 0.188 0.000 1.137 111 R CA 2.487 58.695 56.100 0.180 0.000 0.944 111 R CB -0.593 29.769 30.300 0.104 0.000 0.857 111 R HN 0.552 nan 8.270 nan 0.000 0.435 112 D N -0.024 120.454 120.400 0.130 0.000 2.106 112 D HA -0.171 4.468 4.640 -0.001 0.000 0.191 112 D C 1.766 178.139 176.300 0.121 0.000 0.997 112 D CA 1.759 55.823 54.000 0.107 0.000 0.834 112 D CB -0.472 40.374 40.800 0.076 0.000 0.956 112 D HN 0.375 nan 8.370 nan 0.000 0.448 113 A N -0.021 122.880 122.820 0.134 0.000 1.883 113 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 113 A C 2.250 179.917 177.584 0.139 0.000 1.186 113 A CA 1.552 53.663 52.037 0.123 0.000 0.624 113 A CB -1.182 17.895 19.000 0.128 0.000 0.822 113 A HN 0.352 nan 8.150 nan 0.000 0.444 114 Y N 0.323 120.663 120.300 0.067 0.000 2.224 114 Y HA -0.096 4.453 4.550 -0.001 0.000 0.289 114 Y C 1.922 177.830 175.900 0.012 0.000 1.146 114 Y CA 1.708 59.822 58.100 0.023 0.000 1.182 114 Y CB -0.150 38.387 38.460 0.128 0.000 0.983 114 Y HN 0.221 nan 8.280 nan 0.000 0.524 115 L N -0.443 120.826 121.223 0.077 0.000 2.240 115 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 115 L C 2.350 179.194 176.870 -0.044 0.000 1.106 115 L CA 1.133 55.968 54.840 -0.009 0.000 0.793 115 L CB -0.432 41.673 42.059 0.076 0.000 0.927 115 L HN 0.208 nan 8.230 nan 0.000 0.446 116 Q N 0.021 119.826 119.800 0.009 0.000 2.297 116 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 116 Q C 2.199 178.251 176.000 0.086 0.000 0.962 116 Q CA 0.790 56.631 55.803 0.062 0.000 0.879 116 Q CB 0.199 28.993 28.738 0.092 0.000 0.947 116 Q HN 0.380 nan 8.270 nan 0.000 0.462 117 L N 0.369 121.557 121.223 -0.058 0.000 2.072 117 L HA -0.131 4.209 4.340 -0.001 0.000 0.205 117 L C 1.795 178.547 176.870 -0.196 0.000 1.079 117 L CA 1.829 56.590 54.840 -0.132 0.000 0.752 117 L CB -0.696 41.201 42.059 -0.270 0.000 0.906 117 L HN 0.373 nan 8.230 nan 0.000 0.436 118 Q N -0.611 119.001 119.800 -0.313 0.000 2.364 118 Q HA -0.077 4.262 4.340 -0.001 0.000 0.207 118 Q C 1.667 177.565 176.000 -0.170 0.000 0.970 118 Q CA 1.149 56.793 55.803 -0.265 0.000 0.888 118 Q CB 0.095 28.670 28.738 -0.272 0.000 0.951 118 Q HN 0.614 nan 8.270 nan 0.000 0.469 119 A N -0.681 122.036 122.820 -0.172 0.000 2.275 119 A HA 0.107 4.427 4.320 -0.001 0.000 0.212 119 A C -0.177 177.125 177.584 -0.471 0.000 1.201 119 A CA 0.158 52.025 52.037 -0.283 0.000 0.843 119 A CB 0.121 18.934 19.000 -0.311 0.000 0.873 119 A HN 0.261 nan 8.150 nan 0.000 0.492 133 D N 0.594 121.048 120.400 0.091 0.000 2.178 133 D HA -0.078 4.562 4.640 -0.001 0.000 0.201 133 D C 1.858 178.220 176.300 0.103 0.000 0.980 133 D CA 1.681 55.736 54.000 0.092 0.000 0.842 133 D CB -0.038 40.798 40.800 0.060 0.000 0.948 133 D HN 0.538 nan 8.370 nan 0.000 0.472 134 G N 0.715 109.576 108.800 0.101 0.000 2.553 134 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.218 134 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.218 134 G C 1.480 176.453 174.900 0.121 0.000 1.195 134 G CA 0.665 45.822 45.100 0.095 0.000 0.779 134 G HN 0.298 nan 8.290 nan 0.000 0.577 135 F N 1.732 121.704 119.950 0.038 0.000 2.154 135 F HA -0.152 4.375 4.527 -0.001 0.000 0.301 135 F C 2.957 178.815 175.800 0.096 0.000 1.087 135 F CA 1.867 59.898 58.000 0.052 0.000 1.274 135 F CB -0.347 38.665 39.000 0.021 0.000 1.009 135 F HN 0.220 nan 8.300 nan 0.000 0.485 136 S N 0.065 115.866 115.700 0.169 0.000 2.356 136 S HA -0.210 4.259 4.470 -0.001 0.000 0.223 136 S C 2.045 176.689 174.600 0.074 0.000 1.032 136 S CA 1.522 59.807 58.200 0.141 0.000 1.005 136 S CB -0.638 62.653 63.200 0.151 0.000 0.867 136 S HN 0.684 nan 8.310 nan 0.000 0.449 137 E N 0.646 120.865 120.200 0.031 0.000 2.358 137 E HA 0.107 4.457 4.350 -0.001 0.000 0.195 137 E C 1.972 178.542 176.600 -0.051 0.000 1.010 137 E CA 0.815 57.214 56.400 -0.001 0.000 0.856 137 E CB -0.299 29.405 29.700 0.006 0.000 0.795 137 E HN 0.592 nan 8.360 nan 0.000 0.504 138 A N 1.139 123.908 122.820 -0.084 0.000 2.021 138 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 138 A C 1.837 179.316 177.584 -0.175 0.000 1.163 138 A CA 0.361 52.326 52.037 -0.121 0.000 0.676 138 A CB -0.638 18.293 19.000 -0.115 0.000 0.818 138 A HN 0.296 nan 8.150 nan 0.000 0.453 139 F N 1.813 121.521 119.950 -0.404 0.000 2.146 139 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 139 F C 1.845 177.540 175.800 -0.175 0.000 1.096 139 F CA 1.882 59.657 58.000 -0.375 0.000 1.275 139 F CB -0.447 38.275 39.000 -0.464 0.000 1.008 139 F HN 0.324 nan 8.300 nan 0.000 0.480 140 N N 0.471 118.977 118.700 -0.323 0.000 2.084 140 N HA -0.099 4.641 4.740 -0.001 0.000 0.190 140 N C 2.201 177.547 175.510 -0.274 0.000 1.030 140 N CA 1.951 54.800 53.050 -0.335 0.000 0.849 140 N CB -1.067 37.353 38.487 -0.112 0.000 1.012 140 N HN 0.368 nan 8.380 nan 0.000 0.423 141 G N 0.604 109.295 108.800 -0.182 0.000 2.469 141 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 141 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 141 G C 1.496 176.297 174.900 -0.164 0.000 1.150 141 G CA 1.155 46.171 45.100 -0.139 0.000 0.763 141 G HN 0.398 nan 8.290 nan 0.000 0.561 142 L N 1.283 122.380 121.223 -0.209 0.000 2.072 142 L HA 0.069 4.408 4.340 -0.001 0.000 0.205 142 L C 2.877 179.622 176.870 -0.208 0.000 1.079 142 L CA 2.172 56.908 54.840 -0.175 0.000 0.752 142 L CB -0.410 41.566 42.059 -0.138 0.000 0.906 142 L HN 0.343 nan 8.230 nan 0.000 0.436 143 R N -0.311 119.969 120.500 -0.367 0.000 2.115 143 R HA -0.055 4.285 4.340 -0.001 0.000 0.226 143 R C 1.935 178.119 176.300 -0.193 0.000 1.100 143 R CA 1.726 57.637 56.100 -0.316 0.000 0.980 143 R CB -1.514 28.474 30.300 -0.521 0.000 0.875 143 R HN 0.406 nan 8.270 nan 0.000 0.445 144 L N 0.134 121.245 121.223 -0.187 0.000 2.012 144 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 144 L C 2.674 179.495 176.870 -0.082 0.000 1.073 144 L CA 1.578 56.350 54.840 -0.114 0.000 0.748 144 L CB -0.396 41.602 42.059 -0.101 0.000 0.891 144 L HN 0.150 nan 8.230 nan 0.000 0.431 145 R N 0.130 120.579 120.500 -0.086 0.000 2.096 145 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 145 R C 2.193 178.464 176.300 -0.048 0.000 1.127 145 R CA 1.342 57.407 56.100 -0.059 0.000 0.968 145 R CB -0.511 29.754 30.300 -0.058 0.000 0.861 145 R HN 0.265 nan 8.270 nan 0.000 0.440 146 L N -0.181 121.008 121.223 -0.057 0.000 2.093 146 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 146 L C 2.333 179.185 176.870 -0.029 0.000 1.085 146 L CA 1.347 56.164 54.840 -0.037 0.000 0.755 146 L CB -0.355 41.682 42.059 -0.037 0.000 0.904 146 L HN 0.287 nan 8.230 nan 0.000 0.435 147 Q N -0.190 119.587 119.800 -0.039 0.000 2.084 147 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 147 Q C 1.793 177.783 176.000 -0.018 0.000 0.978 147 Q CA 1.563 57.350 55.803 -0.026 0.000 0.844 147 Q CB -0.120 28.598 28.738 -0.032 0.000 0.898 147 Q HN 0.431 nan 8.270 nan 0.000 0.426 148 D N 0.803 121.189 120.400 -0.023 0.000 2.126 148 D HA -0.202 4.437 4.640 -0.001 0.000 0.190 148 D C 1.785 178.080 176.300 -0.009 0.000 1.001 148 D CA 0.963 54.954 54.000 -0.016 0.000 0.841 148 D CB -0.343 40.444 40.800 -0.021 0.000 0.949 148 D HN 0.079 nan 8.370 nan 0.000 0.446 149 L N 0.813 122.029 121.223 -0.012 0.000 2.012 149 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 149 L C 2.165 179.034 176.870 -0.002 0.000 1.073 149 L CA 1.789 56.625 54.840 -0.007 0.000 0.748 149 L CB -0.526 41.528 42.059 -0.008 0.000 0.891 149 L HN 0.031 nan 8.230 nan 0.000 0.431 150 Q N -0.819 118.979 119.800 -0.003 0.000 2.050 150 Q HA -0.248 4.092 4.340 -0.001 0.000 0.202 150 Q C 2.217 178.222 176.000 0.007 0.000 0.980 150 Q CA 2.117 57.920 55.803 0.000 0.000 0.840 150 Q CB -0.231 28.506 28.738 -0.002 0.000 0.898 150 Q HN 0.702 nan 8.270 nan 0.000 0.424 151 Q N 0.270 120.076 119.800 0.010 0.000 2.050 151 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 151 Q C 2.315 178.332 176.000 0.028 0.000 0.980 151 Q CA 0.902 56.718 55.803 0.023 0.000 0.840 151 Q CB -0.128 28.622 28.738 0.018 0.000 0.898 151 Q HN 0.333 nan 8.270 nan 0.000 0.424 152 L N 0.164 121.397 121.223 0.016 0.000 2.079 152 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 152 L C 2.440 179.321 176.870 0.020 0.000 1.081 152 L CA 1.018 55.867 54.840 0.016 0.000 0.752 152 L CB -0.485 41.578 42.059 0.007 0.000 0.896 152 L HN 0.255 nan 8.230 nan 0.000 0.433 153 A N -0.155 122.674 122.820 0.016 0.000 1.898 153 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 153 A C 2.183 179.782 177.584 0.024 0.000 1.181 153 A CA 1.080 53.126 52.037 0.015 0.000 0.620 153 A CB -0.524 18.480 19.000 0.007 0.000 0.819 153 A HN 0.352 nan 8.150 nan 0.000 0.442 154 L N -0.627 120.614 121.223 0.030 0.000 2.017 154 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 154 L C 3.129 180.057 176.870 0.097 0.000 1.073 154 L CA 1.217 56.086 54.840 0.049 0.000 0.745 154 L CB -0.742 41.348 42.059 0.052 0.000 0.894 154 L HN 0.422 nan 8.230 nan 0.000 0.432 155 A N 0.628 123.503 122.820 0.093 0.000 1.883 155 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 155 A C 2.443 180.063 177.584 0.061 0.000 1.186 155 A CA 1.916 54.004 52.037 0.085 0.000 0.624 155 A CB -1.504 17.526 19.000 0.049 0.000 0.822 155 A HN 0.467 nan 8.150 nan 0.000 0.444 156 G N 0.040 108.865 108.800 0.042 0.000 2.547 156 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.221 156 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.221 156 G C 1.477 176.399 174.900 0.036 0.000 1.140 156 G CA 1.471 46.590 45.100 0.031 0.000 0.760 156 G HN 0.552 nan 8.290 nan 0.000 0.583 157 I N 0.343 120.942 120.570 0.048 0.000 2.206 157 I HA 0.021 4.190 4.170 -0.001 0.000 0.239 157 I C 2.124 178.290 176.117 0.081 0.000 1.078 157 I CA 0.443 61.775 61.300 0.053 0.000 1.367 157 I CB -0.878 37.149 38.000 0.044 0.000 1.078 157 I HN 0.227 nan 8.210 nan 0.000 0.413 158 S N 0.000 115.782 115.700 0.137 0.000 2.498 158 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 158 S CA 0.000 58.309 58.200 0.181 0.000 1.107 158 S CB 0.000 63.302 63.200 0.170 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517