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 3afa_1_H DATA FIRST_RESID 30 DATA SEQUENCE RKESYSIYVY KVLKQVHPDT GISSKAMGIM NSFVNDIFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SA 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.279 176.300 -0.034 0.000 0.893 30 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 30 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 31 K N 1.503 121.879 120.400 -0.040 0.000 4.766 31 K HA -0.113 4.208 4.320 0.001 0.000 0.384 31 K C -0.902 175.665 176.600 -0.056 0.000 1.097 31 K CA 1.333 57.593 56.287 -0.044 0.000 1.147 31 K CB -1.018 31.462 32.500 -0.034 0.000 1.603 31 K HN 0.696 nan 8.250 nan 0.000 0.421 32 E N 0.203 120.358 120.200 -0.075 0.000 2.283 32 E HA 0.690 5.041 4.350 0.001 0.000 0.267 32 E C 0.123 176.646 176.600 -0.128 0.000 1.045 32 E CA -0.710 55.633 56.400 -0.095 0.000 0.884 32 E CB 1.529 31.166 29.700 -0.106 0.000 1.106 32 E HN 0.410 nan 8.360 nan 0.000 0.408 33 S N 0.800 116.421 115.700 -0.132 0.000 2.625 33 S HA 0.226 4.697 4.470 0.001 0.000 0.271 33 S C -0.614 173.928 174.600 -0.097 0.000 1.161 33 S CA -0.830 57.289 58.200 -0.134 0.000 0.820 33 S CB 0.352 63.534 63.200 -0.030 0.000 1.137 33 S HN 0.548 nan 8.310 nan 0.000 0.470 34 Y N 1.523 121.902 120.300 0.133 0.000 2.529 34 Y HA 0.180 4.731 4.550 0.001 0.000 0.290 34 Y C 2.539 178.540 175.900 0.168 0.000 1.177 34 Y CA 0.549 58.818 58.100 0.281 0.000 1.305 34 Y CB -0.602 37.988 38.460 0.217 0.000 1.047 34 Y HN 0.663 nan 8.280 nan 0.000 0.522 35 S N 0.754 116.540 115.700 0.144 0.000 2.389 35 S HA -0.285 4.186 4.470 0.001 0.000 0.229 35 S C 2.102 176.691 174.600 -0.019 0.000 1.048 35 S CA 2.026 60.263 58.200 0.061 0.000 1.117 35 S CB -0.634 62.560 63.200 -0.010 0.000 1.020 35 S HN 0.488 nan 8.310 nan 0.000 0.430 36 I N 0.324 120.742 120.570 -0.253 0.000 2.143 36 I HA -0.305 3.866 4.170 0.001 0.000 0.245 36 I C 2.205 178.185 176.117 -0.229 0.000 1.068 36 I CA 1.815 62.900 61.300 -0.360 0.000 1.326 36 I CB -0.626 36.954 38.000 -0.700 0.000 1.028 36 I HN 0.335 nan 8.210 nan 0.000 0.412 37 Y N -0.122 120.273 120.300 0.158 0.000 2.220 37 Y HA -0.116 4.435 4.550 0.002 0.000 0.291 37 Y C 2.542 178.534 175.900 0.153 0.000 1.129 37 Y CA 0.697 58.892 58.100 0.158 0.000 1.161 37 Y CB -1.324 37.249 38.460 0.189 0.000 0.997 37 Y HN -0.100 nan 8.280 nan 0.000 0.522 38 V N -0.685 119.403 119.914 0.290 0.000 2.343 38 V HA -0.324 3.797 4.120 0.001 0.000 0.247 38 V C 2.072 178.270 176.094 0.174 0.000 1.051 38 V CA 1.979 64.407 62.300 0.213 0.000 1.036 38 V CB -0.901 31.044 31.823 0.204 0.000 0.654 38 V HN 0.424 nan 8.190 nan 0.000 0.451 39 Y N 1.075 121.410 120.300 0.059 0.000 2.145 39 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 39 Y C 2.543 178.467 175.900 0.041 0.000 1.145 39 Y CA 1.897 60.018 58.100 0.035 0.000 1.148 39 Y CB -0.186 38.275 38.460 0.002 0.000 0.981 39 Y HN 0.153 nan 8.280 nan 0.000 0.507 40 K N -0.710 119.786 120.400 0.160 0.000 2.009 40 K HA -0.192 4.129 4.320 0.001 0.000 0.210 40 K C 1.949 178.555 176.600 0.010 0.000 1.049 40 K CA 1.937 58.274 56.287 0.085 0.000 0.929 40 K CB -0.606 31.980 32.500 0.143 0.000 0.714 40 K HN 0.183 nan 8.250 nan 0.000 0.440 41 V N 1.760 121.703 119.914 0.049 0.000 2.392 41 V HA -0.231 3.890 4.120 0.001 0.000 0.249 41 V C 2.177 178.250 176.094 -0.035 0.000 1.059 41 V CA 1.363 63.677 62.300 0.022 0.000 1.051 41 V CB -0.442 31.415 31.823 0.057 0.000 0.658 41 V HN 0.283 nan 8.190 nan 0.000 0.455 42 L N 0.220 121.399 121.223 -0.073 0.000 2.046 42 L HA -0.120 4.221 4.340 0.001 0.000 0.208 42 L C 2.350 179.133 176.870 -0.146 0.000 1.077 42 L CA 1.957 56.730 54.840 -0.111 0.000 0.747 42 L CB -0.812 41.137 42.059 -0.184 0.000 0.896 42 L HN 0.130 nan 8.230 nan 0.000 0.432 43 K N -0.144 120.122 120.400 -0.224 0.000 2.148 43 K HA -0.117 4.204 4.320 0.001 0.000 0.204 43 K C 2.034 178.582 176.600 -0.087 0.000 1.050 43 K CA 1.432 57.617 56.287 -0.171 0.000 0.942 43 K CB -0.336 32.051 32.500 -0.188 0.000 0.724 43 K HN 0.618 nan 8.250 nan 0.000 0.446 44 Q N 0.445 120.202 119.800 -0.072 0.000 2.079 44 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 44 Q C 2.127 178.071 176.000 -0.094 0.000 0.974 44 Q CA 1.678 57.446 55.803 -0.058 0.000 0.840 44 Q CB -0.260 28.455 28.738 -0.038 0.000 0.898 44 Q HN 0.273 nan 8.270 nan 0.000 0.430 45 V N -2.969 116.863 119.914 -0.137 0.000 2.788 45 V HA -0.011 4.110 4.120 0.001 0.000 0.251 45 V C 0.223 176.036 176.094 -0.468 0.000 1.068 45 V CA 0.910 63.042 62.300 -0.281 0.000 1.090 45 V CB -0.267 31.380 31.823 -0.294 0.000 0.710 45 V HN 0.278 nan 8.190 nan 0.000 0.467 46 H N 0.173 119.208 119.070 -0.059 0.000 2.699 46 H HA 0.377 4.934 4.556 0.001 0.000 0.256 46 H C -2.476 172.807 175.328 -0.075 0.000 1.376 46 H CA -1.300 54.714 56.048 -0.058 0.000 1.549 46 H CB 1.624 31.352 29.762 -0.057 0.000 1.686 46 H HN 0.147 nan 8.280 nan 0.000 0.550 47 P HA -0.199 nan 4.420 nan 0.000 0.219 47 P C 1.285 178.585 177.300 0.000 0.000 1.146 47 P CA 1.276 64.371 63.100 -0.009 0.000 0.808 47 P CB 0.349 32.047 31.700 -0.003 0.000 0.779 48 D N -2.141 118.275 120.400 0.027 0.000 2.323 48 D HA -0.027 4.614 4.640 0.001 0.000 0.209 48 D C 0.217 176.516 176.300 -0.002 0.000 0.973 48 D CA 0.732 54.742 54.000 0.015 0.000 0.874 48 D CB -0.969 39.843 40.800 0.020 0.000 0.930 48 D HN 0.073 nan 8.370 nan 0.000 0.521 49 T N 0.194 114.745 114.554 -0.004 0.000 2.875 49 T HA 0.593 4.944 4.350 0.001 0.000 0.284 49 T C 0.464 175.148 174.700 -0.026 0.000 0.995 49 T CA -0.364 61.715 62.100 -0.035 0.000 1.060 49 T CB 1.908 70.726 68.868 -0.083 0.000 0.967 49 T HN 0.209 nan 8.240 nan 0.000 0.476 50 G N 0.703 109.503 108.800 0.000 0.000 2.795 50 G HA2 0.804 4.765 3.960 0.001 0.000 0.267 50 G HA3 0.804 4.765 3.960 0.001 0.000 0.267 50 G C -1.262 173.671 174.900 0.055 0.000 1.362 50 G CA -0.718 44.416 45.100 0.057 0.000 1.048 50 G HN 0.796 nan 8.290 nan 0.000 0.547 51 I N -0.122 120.509 120.570 0.103 0.000 2.710 51 I HA 0.348 4.519 4.170 0.001 0.000 0.290 51 I C 0.247 176.409 176.117 0.075 0.000 1.318 51 I CA -0.695 60.653 61.300 0.081 0.000 1.045 51 I CB 1.998 40.060 38.000 0.104 0.000 1.307 51 I HN 0.747 nan 8.210 nan 0.000 0.424 52 S N 4.126 119.854 115.700 0.046 0.000 2.608 52 S HA 0.232 4.703 4.470 0.001 0.000 0.261 52 S C 0.945 175.566 174.600 0.036 0.000 1.314 52 S CA 0.095 58.316 58.200 0.034 0.000 0.992 52 S CB 1.643 64.855 63.200 0.021 0.000 0.935 52 S HN 0.685 nan 8.310 nan 0.000 0.564 53 S N 0.743 116.457 115.700 0.024 0.000 2.356 53 S HA -0.071 4.400 4.470 0.001 0.000 0.223 53 S C 1.900 176.516 174.600 0.027 0.000 1.032 53 S CA 1.227 59.439 58.200 0.021 0.000 1.005 53 S CB -0.510 62.696 63.200 0.010 0.000 0.867 53 S HN 0.723 nan 8.310 nan 0.000 0.449 54 K N 1.000 121.413 120.400 0.023 0.000 2.057 54 K HA -0.052 4.269 4.320 0.001 0.000 0.207 54 K C 2.325 178.944 176.600 0.032 0.000 1.049 54 K CA 1.255 57.556 56.287 0.024 0.000 0.931 54 K CB -0.315 32.195 32.500 0.018 0.000 0.714 54 K HN 0.338 nan 8.250 nan 0.000 0.440 55 A N 1.131 123.970 122.820 0.031 0.000 1.933 55 A HA -0.185 4.136 4.320 0.001 0.000 0.218 55 A C 2.088 179.703 177.584 0.052 0.000 1.175 55 A CA 1.467 53.524 52.037 0.033 0.000 0.628 55 A CB -0.383 18.633 19.000 0.027 0.000 0.814 55 A HN 0.249 nan 8.150 nan 0.000 0.444 56 M N 0.597 120.233 119.600 0.060 0.000 2.159 56 M HA -0.012 4.469 4.480 0.001 0.000 0.263 56 M C 1.897 178.247 176.300 0.082 0.000 1.063 56 M CA 1.644 56.991 55.300 0.079 0.000 1.110 56 M CB -1.081 31.562 32.600 0.072 0.000 1.374 56 M HN 0.290 nan 8.290 nan 0.000 0.411 57 G N 0.507 109.346 108.800 0.064 0.000 2.422 57 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 57 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 57 G C 1.429 176.378 174.900 0.082 0.000 1.146 57 G CA 0.985 46.125 45.100 0.066 0.000 0.769 57 G HN 0.471 nan 8.290 nan 0.000 0.547 58 I N 1.018 121.632 120.570 0.075 0.000 2.179 58 I HA -0.106 4.065 4.170 0.001 0.000 0.242 58 I C 2.792 178.987 176.117 0.131 0.000 1.088 58 I CA 1.019 62.370 61.300 0.084 0.000 1.357 58 I CB -0.906 37.124 38.000 0.050 0.000 1.051 58 I HN 0.151 nan 8.210 nan 0.000 0.409 59 M N 0.406 120.083 119.600 0.128 0.000 2.159 59 M HA -0.184 4.297 4.480 0.001 0.000 0.263 59 M C 1.943 178.383 176.300 0.233 0.000 1.063 59 M CA 1.532 56.944 55.300 0.186 0.000 1.110 59 M CB -1.828 30.861 32.600 0.148 0.000 1.374 59 M HN 0.311 nan 8.290 nan 0.000 0.411 60 N N 0.005 118.820 118.700 0.192 0.000 2.084 60 N HA -0.103 4.638 4.740 0.001 0.000 0.190 60 N C 1.781 177.398 175.510 0.179 0.000 1.030 60 N CA 1.751 54.928 53.050 0.212 0.000 0.849 60 N CB -0.087 38.504 38.487 0.172 0.000 1.012 60 N HN 0.213 nan 8.380 nan 0.000 0.423 61 S N 0.246 116.037 115.700 0.152 0.000 2.359 61 S HA -0.162 4.309 4.470 0.001 0.000 0.224 61 S C 1.622 176.302 174.600 0.134 0.000 1.035 61 S CA 0.923 59.199 58.200 0.126 0.000 1.018 61 S CB -0.456 62.813 63.200 0.116 0.000 0.876 61 S HN 0.346 nan 8.310 nan 0.000 0.448 62 F N 2.622 122.596 119.950 0.039 0.000 2.069 62 F HA -0.167 4.361 4.527 0.002 0.000 0.298 62 F C 2.151 177.956 175.800 0.008 0.000 1.113 62 F CA 1.237 59.251 58.000 0.022 0.000 1.214 62 F CB -0.778 38.230 39.000 0.013 0.000 0.978 62 F HN -0.018 nan 8.300 nan 0.000 0.474 63 V N 1.052 120.854 119.914 -0.187 0.000 2.343 63 V HA -0.327 3.794 4.120 0.001 0.000 0.247 63 V C 2.307 178.260 176.094 -0.235 0.000 1.051 63 V CA 2.148 64.224 62.300 -0.373 0.000 1.036 63 V CB -0.907 30.637 31.823 -0.465 0.000 0.654 63 V HN 0.391 nan 8.190 nan 0.000 0.451 64 N N 0.234 118.911 118.700 -0.039 0.000 2.120 64 N HA -0.184 4.557 4.740 0.001 0.000 0.188 64 N C 1.705 177.237 175.510 0.038 0.000 1.024 64 N CA 1.820 54.901 53.050 0.052 0.000 0.852 64 N CB -0.394 38.142 38.487 0.082 0.000 1.003 64 N HN 0.581 nan 8.380 nan 0.000 0.424 65 D N 1.146 121.525 120.400 -0.036 0.000 2.078 65 D HA -0.081 4.560 4.640 0.001 0.000 0.193 65 D C 1.929 178.174 176.300 -0.090 0.000 0.990 65 D CA 0.724 54.700 54.000 -0.041 0.000 0.827 65 D CB -0.101 40.678 40.800 -0.035 0.000 0.975 65 D HN -0.006 nan 8.370 nan 0.000 0.451 66 I N 0.459 120.871 120.570 -0.264 0.000 2.286 66 I HA -0.185 3.985 4.170 0.001 0.000 0.248 66 I C 2.337 178.377 176.117 -0.128 0.000 1.115 66 I CA 0.721 61.865 61.300 -0.260 0.000 1.392 66 I CB -1.395 36.310 38.000 -0.491 0.000 1.065 66 I HN 0.090 nan 8.210 nan 0.000 0.418 67 F N 2.451 122.272 119.950 -0.216 0.000 2.134 67 F HA -0.251 4.277 4.527 0.001 0.000 0.299 67 F C 2.531 178.281 175.800 -0.082 0.000 1.097 67 F CA 2.105 60.025 58.000 -0.134 0.000 1.264 67 F CB -0.206 38.738 39.000 -0.092 0.000 1.001 67 F HN 0.072 nan 8.300 nan 0.000 0.479 68 E N 0.534 120.886 120.200 0.252 0.000 2.106 68 E HA -0.176 4.175 4.350 0.001 0.000 0.192 68 E C 2.258 178.855 176.600 -0.005 0.000 0.984 68 E CA 1.519 58.014 56.400 0.158 0.000 0.806 68 E CB -0.270 29.510 29.700 0.134 0.000 0.750 68 E HN 0.426 nan 8.360 nan 0.000 0.458 69 R N -0.005 120.472 120.500 -0.038 0.000 2.075 69 R HA -0.044 4.296 4.340 0.001 0.000 0.232 69 R C 2.264 178.502 176.300 -0.104 0.000 1.126 69 R CA 1.349 57.413 56.100 -0.059 0.000 0.963 69 R CB -0.330 29.939 30.300 -0.051 0.000 0.858 69 R HN 0.262 nan 8.270 nan 0.000 0.435 70 I N 1.007 121.478 120.570 -0.166 0.000 2.163 70 I HA -0.184 3.987 4.170 0.001 0.000 0.240 70 I C 2.630 178.605 176.117 -0.237 0.000 1.081 70 I CA 1.337 62.517 61.300 -0.200 0.000 1.353 70 I CB -1.493 36.356 38.000 -0.253 0.000 1.054 70 I HN 0.125 nan 8.210 nan 0.000 0.407 71 A N 1.261 123.867 122.820 -0.358 0.000 1.873 71 A HA -0.179 4.142 4.320 0.001 0.000 0.218 71 A C 2.521 180.009 177.584 -0.161 0.000 1.193 71 A CA 2.299 54.141 52.037 -0.325 0.000 0.629 71 A CB -1.499 17.249 19.000 -0.420 0.000 0.826 71 A HN 0.446 nan 8.150 nan 0.000 0.447 72 G N -0.675 108.062 108.800 -0.107 0.000 2.446 72 G HA2 -0.288 3.673 3.960 0.001 0.000 0.217 72 G HA3 -0.288 3.673 3.960 0.001 0.000 0.217 72 G C 1.480 176.330 174.900 -0.082 0.000 1.168 72 G CA 1.491 46.553 45.100 -0.063 0.000 0.771 72 G HN 0.581 nan 8.290 nan 0.000 0.551 73 E N 0.892 121.038 120.200 -0.090 0.000 2.077 73 E HA 0.049 4.399 4.350 0.001 0.000 0.193 73 E C 2.684 179.210 176.600 -0.124 0.000 0.989 73 E CA 1.404 57.749 56.400 -0.091 0.000 0.800 73 E CB -0.561 29.100 29.700 -0.066 0.000 0.746 73 E HN 0.297 nan 8.360 nan 0.000 0.452 74 A N -0.109 122.634 122.820 -0.128 0.000 1.933 74 A HA -0.173 4.148 4.320 0.001 0.000 0.218 74 A C 2.412 179.907 177.584 -0.148 0.000 1.175 74 A CA 1.876 53.834 52.037 -0.133 0.000 0.628 74 A CB -1.012 17.904 19.000 -0.141 0.000 0.814 74 A HN 0.327 nan 8.150 nan 0.000 0.444 75 S N -0.576 115.046 115.700 -0.130 0.000 2.359 75 S HA -0.211 4.260 4.470 0.001 0.000 0.224 75 S C 2.217 176.745 174.600 -0.119 0.000 1.035 75 S CA 1.647 59.789 58.200 -0.096 0.000 1.018 75 S CB -0.313 62.874 63.200 -0.021 0.000 0.876 75 S HN 0.634 nan 8.310 nan 0.000 0.448 76 R N 0.231 120.596 120.500 -0.225 0.000 2.073 76 R HA 0.010 4.350 4.340 0.001 0.000 0.234 76 R C 2.449 178.254 176.300 -0.825 0.000 1.134 76 R CA 1.607 57.361 56.100 -0.578 0.000 0.952 76 R CB -0.645 29.293 30.300 -0.603 0.000 0.850 76 R HN 0.386 nan 8.270 nan 0.000 0.433 77 L N 0.284 121.241 121.223 -0.443 0.000 2.013 77 L HA -0.267 4.073 4.340 0.001 0.000 0.212 77 L C 2.677 179.462 176.870 -0.142 0.000 1.073 77 L CA 1.639 56.352 54.840 -0.212 0.000 0.753 77 L CB -0.556 41.448 42.059 -0.092 0.000 0.890 77 L HN 0.298 nan 8.230 nan 0.000 0.432 78 A N -1.446 121.270 122.820 -0.174 0.000 1.902 78 A HA -0.230 4.091 4.320 0.001 0.000 0.217 78 A C 2.157 179.645 177.584 -0.160 0.000 1.181 78 A CA 1.431 53.369 52.037 -0.164 0.000 0.623 78 A CB -0.732 18.134 19.000 -0.223 0.000 0.818 78 A HN 0.437 nan 8.150 nan 0.000 0.443 79 H N -1.736 117.253 119.070 -0.135 0.000 2.357 79 H HA -0.123 4.434 4.556 0.001 0.000 0.301 79 H C 1.994 177.360 175.328 0.062 0.000 1.082 79 H CA 1.859 57.868 56.048 -0.065 0.000 1.342 79 H CB -0.374 29.325 29.762 -0.105 0.000 1.389 79 H HN 0.593 nan 8.280 nan 0.000 0.511 80 Y N 1.143 121.510 120.300 0.113 0.000 2.207 80 Y HA -0.132 4.418 4.550 0.001 0.000 0.287 80 Y C 1.960 177.881 175.900 0.035 0.000 1.156 80 Y CA 0.686 58.821 58.100 0.059 0.000 1.182 80 Y CB -0.507 37.975 38.460 0.035 0.000 0.979 80 Y HN 0.239 nan 8.280 nan 0.000 0.521 81 N N 0.472 119.276 118.700 0.174 0.000 2.276 81 N HA -0.006 4.735 4.740 0.001 0.000 0.212 81 N C -0.157 175.384 175.510 0.052 0.000 1.127 81 N CA 0.131 53.235 53.050 0.090 0.000 0.834 81 N CB 0.023 38.544 38.487 0.057 0.000 1.014 81 N HN 0.289 nan 8.380 nan 0.000 0.491 82 K N 0.436 120.875 120.400 0.065 0.000 3.071 82 K HA -0.213 4.108 4.320 0.001 0.000 0.262 82 K C -0.361 176.238 176.600 -0.001 0.000 0.977 82 K CA 0.625 56.939 56.287 0.044 0.000 0.721 82 K CB -0.867 31.663 32.500 0.049 0.000 1.293 82 K HN 0.110 nan 8.250 nan 0.000 0.475 83 R N 0.002 120.475 120.500 -0.044 0.000 2.604 83 R HA 0.246 4.587 4.340 0.001 0.000 0.287 83 R C 1.117 177.346 176.300 -0.119 0.000 0.970 83 R CA -0.191 55.870 56.100 -0.066 0.000 0.946 83 R CB 1.292 31.553 30.300 -0.066 0.000 1.127 83 R HN 0.226 nan 8.270 nan 0.000 0.473 84 S N -1.355 114.291 115.700 -0.091 0.000 2.535 84 S HA 0.060 4.531 4.470 0.001 0.000 0.214 84 S C 0.624 175.161 174.600 -0.104 0.000 0.980 84 S CA -0.066 58.071 58.200 -0.105 0.000 0.907 84 S CB 0.265 63.432 63.200 -0.055 0.000 0.790 84 S HN 0.539 nan 8.310 nan 0.000 0.510 85 T N 1.081 115.580 114.554 -0.092 0.000 2.861 85 T HA 0.634 4.985 4.350 0.001 0.000 0.287 85 T C -0.879 173.769 174.700 -0.086 0.000 1.003 85 T CA -0.911 61.142 62.100 -0.078 0.000 0.977 85 T CB 0.878 69.716 68.868 -0.049 0.000 0.996 85 T HN 0.251 nan 8.240 nan 0.000 0.448 86 I N 5.590 126.109 120.570 -0.086 0.000 2.301 86 I HA 0.274 4.445 4.170 0.001 0.000 0.292 86 I C 1.235 177.310 176.117 -0.070 0.000 1.046 86 I CA -0.453 60.793 61.300 -0.090 0.000 1.282 86 I CB 1.077 39.017 38.000 -0.099 0.000 1.409 86 I HN 0.831 nan 8.210 nan 0.000 0.484 87 T N 0.847 115.363 114.554 -0.063 0.000 2.910 87 T HA 0.203 4.554 4.350 0.001 0.000 0.279 87 T C 1.256 175.923 174.700 -0.056 0.000 0.989 87 T CA -0.232 61.838 62.100 -0.050 0.000 0.968 87 T CB 1.467 70.314 68.868 -0.036 0.000 1.135 87 T HN 0.538 nan 8.240 nan 0.000 0.562 88 S N -0.528 115.144 115.700 -0.047 0.000 2.469 88 S HA -0.121 4.350 4.470 0.001 0.000 0.238 88 S C 1.969 176.542 174.600 -0.045 0.000 0.998 88 S CA 0.662 58.831 58.200 -0.051 0.000 0.957 88 S CB -0.653 62.524 63.200 -0.039 0.000 0.764 88 S HN 0.782 nan 8.310 nan 0.000 0.514 89 R N 1.226 121.703 120.500 -0.038 0.000 2.090 89 R HA 0.002 4.343 4.340 0.001 0.000 0.228 89 R C 1.872 178.148 176.300 -0.040 0.000 1.110 89 R CA 1.358 57.438 56.100 -0.032 0.000 0.973 89 R CB -0.144 30.141 30.300 -0.025 0.000 0.869 89 R HN 0.335 nan 8.270 nan 0.000 0.440 90 E N 0.206 120.374 120.200 -0.053 0.000 2.107 90 E HA -0.077 4.274 4.350 0.001 0.000 0.191 90 E C 1.713 178.268 176.600 -0.075 0.000 0.982 90 E CA 0.753 57.114 56.400 -0.065 0.000 0.809 90 E CB -0.005 29.645 29.700 -0.084 0.000 0.756 90 E HN 0.252 nan 8.360 nan 0.000 0.459 91 I N 0.894 121.414 120.570 -0.083 0.000 2.226 91 I HA -0.253 3.918 4.170 0.001 0.000 0.245 91 I C 2.393 178.465 176.117 -0.075 0.000 1.100 91 I CA 1.392 62.634 61.300 -0.097 0.000 1.374 91 I CB -1.033 36.904 38.000 -0.104 0.000 1.057 91 I HN 0.260 nan 8.210 nan 0.000 0.413 92 Q N 0.609 120.376 119.800 -0.055 0.000 2.016 92 Q HA -0.177 4.164 4.340 0.001 0.000 0.200 92 Q C 2.173 178.153 176.000 -0.033 0.000 0.978 92 Q CA 2.426 58.206 55.803 -0.040 0.000 0.833 92 Q CB 0.018 28.738 28.738 -0.030 0.000 0.895 92 Q HN 0.381 nan 8.270 nan 0.000 0.427 93 T N 0.768 115.304 114.554 -0.030 0.000 2.720 93 T HA -0.154 4.197 4.350 0.001 0.000 0.268 93 T C 1.759 176.445 174.700 -0.023 0.000 1.037 93 T CA 1.239 63.327 62.100 -0.020 0.000 1.144 93 T CB -0.422 68.438 68.868 -0.014 0.000 0.864 93 T HN 0.487 nan 8.240 nan 0.000 0.444 94 A N 0.795 123.590 122.820 -0.042 0.000 1.908 94 A HA -0.063 4.258 4.320 0.001 0.000 0.218 94 A C 2.579 180.137 177.584 -0.044 0.000 1.181 94 A CA 1.351 53.357 52.037 -0.051 0.000 0.627 94 A CB -1.007 17.942 19.000 -0.084 0.000 0.818 94 A HN 0.363 nan 8.150 nan 0.000 0.445 95 V N -0.057 119.830 119.914 -0.045 0.000 2.343 95 V HA -0.247 3.874 4.120 0.001 0.000 0.247 95 V C 2.667 178.753 176.094 -0.014 0.000 1.051 95 V CA 2.162 64.442 62.300 -0.034 0.000 1.036 95 V CB -0.729 31.074 31.823 -0.033 0.000 0.654 95 V HN 0.524 nan 8.190 nan 0.000 0.451 96 R N -0.550 119.943 120.500 -0.011 0.000 2.096 96 R HA -0.080 4.261 4.340 0.001 0.000 0.235 96 R C 2.258 178.560 176.300 0.003 0.000 1.127 96 R CA 1.305 57.404 56.100 -0.001 0.000 0.968 96 R CB -0.376 29.923 30.300 -0.001 0.000 0.861 96 R HN 0.422 nan 8.270 nan 0.000 0.440 97 L N 0.347 121.570 121.223 0.001 0.000 2.141 97 L HA -0.144 4.197 4.340 0.001 0.000 0.209 97 L C 2.164 179.037 176.870 0.006 0.000 1.094 97 L CA 1.058 55.902 54.840 0.007 0.000 0.763 97 L CB -0.139 41.926 42.059 0.011 0.000 0.908 97 L HN 0.194 nan 8.230 nan 0.000 0.437 98 L N -1.135 120.087 121.223 -0.002 0.000 2.253 98 L HA 0.085 4.426 4.340 0.001 0.000 0.205 98 L C 0.688 177.564 176.870 0.010 0.000 1.078 98 L CA 0.062 54.902 54.840 -0.001 0.000 0.805 98 L CB 0.185 42.234 42.059 -0.017 0.000 0.963 98 L HN 0.086 nan 8.230 nan 0.000 0.459 99 L N 1.343 122.574 121.223 0.012 0.000 2.334 99 L HA 0.344 4.685 4.340 0.001 0.000 0.277 99 L C -2.104 174.782 176.870 0.027 0.000 1.075 99 L CA -1.981 52.874 54.840 0.025 0.000 0.804 99 L CB 0.655 42.732 42.059 0.030 0.000 1.174 99 L HN -0.141 nan 8.230 nan 0.000 0.438 100 P HA 0.066 nan 4.420 nan 0.000 0.275 100 P C 0.744 178.064 177.300 0.033 0.000 1.228 100 P CA -0.022 63.095 63.100 0.028 0.000 0.786 100 P CB 1.089 32.805 31.700 0.026 0.000 0.927 101 G N 3.101 111.919 108.800 0.030 0.000 3.898 101 G HA2 -0.416 3.545 3.960 0.001 0.000 0.267 101 G HA3 -0.416 3.545 3.960 0.001 0.000 0.267 101 G C 1.321 176.255 174.900 0.057 0.000 0.909 101 G CA 1.622 46.744 45.100 0.036 0.000 0.790 101 G HN 0.530 nan 8.290 nan 0.000 1.411 102 E N -0.198 120.044 120.200 0.070 0.000 2.110 102 E HA -0.012 4.339 4.350 0.001 0.000 0.193 102 E C 2.617 179.321 176.600 0.173 0.000 0.988 102 E CA 0.764 57.243 56.400 0.132 0.000 0.804 102 E CB -0.435 29.324 29.700 0.097 0.000 0.745 102 E HN 0.321 nan 8.360 nan 0.000 0.458 103 L N -0.065 121.209 121.223 0.085 0.000 2.083 103 L HA -0.075 4.266 4.340 0.001 0.000 0.209 103 L C 2.095 179.022 176.870 0.094 0.000 1.083 103 L CA 1.944 56.827 54.840 0.072 0.000 0.752 103 L CB -1.083 41.003 42.059 0.046 0.000 0.899 103 L HN 0.178 nan 8.230 nan 0.000 0.433 104 A N -1.188 121.676 122.820 0.073 0.000 1.898 104 A HA -0.152 4.169 4.320 0.001 0.000 0.216 104 A C 2.256 179.870 177.584 0.050 0.000 1.181 104 A CA 1.219 53.286 52.037 0.050 0.000 0.620 104 A CB -0.317 18.703 19.000 0.032 0.000 0.819 104 A HN 0.246 nan 8.150 nan 0.000 0.442 105 K N -0.113 120.323 120.400 0.060 0.000 1.991 105 K HA -0.184 4.137 4.320 0.001 0.000 0.212 105 K C 1.823 178.404 176.600 -0.032 0.000 1.049 105 K CA 2.168 58.455 56.287 0.000 0.000 0.932 105 K CB -0.961 31.522 32.500 -0.028 0.000 0.717 105 K HN 0.705 nan 8.250 nan 0.000 0.441 106 H N 0.489 119.560 119.070 0.001 0.000 2.353 106 H HA -0.026 4.530 4.556 0.001 0.000 0.300 106 H C 1.958 177.286 175.328 0.000 0.000 1.090 106 H CA 1.736 57.785 56.048 0.001 0.000 1.327 106 H CB -0.247 29.517 29.762 0.003 0.000 1.383 106 H HN 0.334 nan 8.280 nan 0.000 0.508 107 A N 0.270 123.163 122.820 0.121 0.000 1.902 107 A HA -0.153 4.168 4.320 0.001 0.000 0.217 107 A C 2.610 180.209 177.584 0.025 0.000 1.181 107 A CA 1.738 53.811 52.037 0.061 0.000 0.623 107 A CB -0.919 18.107 19.000 0.043 0.000 0.818 107 A HN 0.258 nan 8.150 nan 0.000 0.443 108 V N -0.242 119.679 119.914 0.012 0.000 2.295 108 V HA -0.237 3.884 4.120 0.001 0.000 0.246 108 V C 2.886 178.972 176.094 -0.014 0.000 1.049 108 V CA 2.400 64.695 62.300 -0.008 0.000 1.024 108 V CB -0.726 31.089 31.823 -0.014 0.000 0.648 108 V HN 0.724 nan 8.190 nan 0.000 0.447 109 S N -0.570 115.116 115.700 -0.024 0.000 2.353 109 S HA -0.247 4.224 4.470 0.001 0.000 0.222 109 S C 2.015 176.610 174.600 -0.008 0.000 1.035 109 S CA 1.856 60.036 58.200 -0.034 0.000 1.025 109 S CB -0.299 62.855 63.200 -0.078 0.000 0.902 109 S HN 0.639 nan 8.310 nan 0.000 0.440 110 E N 0.752 120.958 120.200 0.011 0.000 2.051 110 E HA -0.056 4.295 4.350 0.001 0.000 0.192 110 E C 2.319 178.922 176.600 0.005 0.000 0.991 110 E CA 1.219 57.630 56.400 0.017 0.000 0.799 110 E CB -1.341 28.377 29.700 0.031 0.000 0.748 110 E HN 0.635 nan 8.360 nan 0.000 0.449 111 G N 1.261 110.060 108.800 -0.002 0.000 2.491 111 G HA2 -0.334 3.627 3.960 0.001 0.000 0.218 111 G HA3 -0.334 3.627 3.960 0.001 0.000 0.218 111 G C 1.798 176.692 174.900 -0.010 0.000 1.180 111 G CA 2.425 47.517 45.100 -0.014 0.000 0.774 111 G HN 0.465 nan 8.290 nan 0.000 0.562 112 T N -0.950 113.600 114.554 -0.007 0.000 2.867 112 T HA -0.038 4.313 4.350 0.001 0.000 0.268 112 T C 2.131 176.836 174.700 0.009 0.000 1.057 112 T CA 1.815 63.914 62.100 -0.001 0.000 1.136 112 T CB -0.184 68.680 68.868 -0.006 0.000 0.874 112 T HN 0.424 nan 8.240 nan 0.000 0.466 113 K N 1.356 121.761 120.400 0.007 0.000 2.026 113 K HA 0.058 4.379 4.320 0.001 0.000 0.208 113 K C 2.607 179.224 176.600 0.028 0.000 1.048 113 K CA 1.209 57.505 56.287 0.015 0.000 0.929 113 K CB -0.653 31.854 32.500 0.012 0.000 0.713 113 K HN 0.412 nan 8.250 nan 0.000 0.439 114 A N 0.543 123.378 122.820 0.025 0.000 1.969 114 A HA -0.067 4.254 4.320 0.001 0.000 0.218 114 A C 2.173 179.797 177.584 0.068 0.000 1.169 114 A CA 1.396 53.455 52.037 0.037 0.000 0.635 114 A CB -0.401 18.604 19.000 0.009 0.000 0.810 114 A HN 0.187 nan 8.150 nan 0.000 0.445 115 V N -0.649 119.295 119.914 0.049 0.000 2.453 115 V HA -0.177 3.944 4.120 0.001 0.000 0.247 115 V C 2.691 178.857 176.094 0.119 0.000 1.048 115 V CA 2.311 64.663 62.300 0.087 0.000 1.049 115 V CB -1.112 30.736 31.823 0.041 0.000 0.672 115 V HN 0.571 nan 8.190 nan 0.000 0.457 116 T N -0.179 114.417 114.554 0.069 0.000 2.643 116 T HA -0.268 4.082 4.350 0.001 0.000 0.264 116 T C 1.983 176.718 174.700 0.058 0.000 1.045 116 T CA 2.085 64.216 62.100 0.052 0.000 1.155 116 T CB -0.231 68.654 68.868 0.029 0.000 0.863 116 T HN 0.444 nan 8.240 nan 0.000 0.420 117 K N -0.263 120.176 120.400 0.065 0.000 2.103 117 K HA -0.187 4.134 4.320 0.001 0.000 0.207 117 K C 2.195 178.843 176.600 0.080 0.000 1.048 117 K CA 1.445 57.768 56.287 0.060 0.000 0.930 117 K CB -0.344 32.193 32.500 0.062 0.000 0.716 117 K HN 0.432 nan 8.250 nan 0.000 0.444 118 Y N 1.254 121.554 120.300 -0.000 0.000 2.293 118 Y HA -0.155 4.396 4.550 0.001 0.000 0.291 118 Y C 1.875 177.774 175.900 -0.001 0.000 1.137 118 Y CA 1.980 60.080 58.100 0.000 0.000 1.202 118 Y CB -0.181 38.279 38.460 -0.001 0.000 0.990 118 Y HN 0.051 nan 8.280 nan 0.000 0.537 119 T N -1.026 113.505 114.554 -0.038 0.000 2.978 119 T HA -0.057 4.293 4.350 0.001 0.000 0.262 119 T C 2.020 176.655 174.700 -0.109 0.000 1.063 119 T CA 1.057 63.089 62.100 -0.114 0.000 1.140 119 T CB -0.192 68.680 68.868 0.007 0.000 0.886 119 T HN 0.249 nan 8.240 nan 0.000 0.470 120 S N 1.392 117.055 115.700 -0.062 0.000 2.361 120 S HA 0.202 4.673 4.470 0.001 0.000 0.214 120 S C 1.224 175.781 174.600 -0.072 0.000 1.034 120 S CA 1.012 59.182 58.200 -0.050 0.000 1.025 120 S CB -0.254 62.932 63.200 -0.023 0.000 0.996 120 S HN 0.653 nan 8.310 nan 0.000 0.422 121 A N 0.000 122.774 122.820 -0.076 0.000 2.254 121 A HA 0.000 4.321 4.320 0.001 0.000 0.244 121 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 121 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486