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 3kwq_1_H DATA FIRST_RESID 30 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK 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 0.000 176.289 176.300 -0.018 0.000 0.893 30 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 30 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 31 K N 2.388 122.778 120.400 -0.018 0.000 2.432 31 K HA 0.229 4.549 4.320 0.000 0.000 0.226 31 K C -0.731 175.855 176.600 -0.024 0.000 1.057 31 K CA -0.166 56.112 56.287 -0.016 0.000 1.034 31 K CB 0.601 33.097 32.500 -0.007 0.000 1.561 31 K HN 0.589 nan 8.250 nan 0.000 0.492 32 E N 0.655 120.831 120.200 -0.039 0.000 2.461 32 E HA 0.018 4.368 4.350 0.000 0.000 0.263 32 E C -0.084 176.481 176.600 -0.059 0.000 1.143 32 E CA 0.568 56.929 56.400 -0.066 0.000 0.994 32 E CB 0.564 30.199 29.700 -0.108 0.000 0.973 32 E HN 0.635 nan 8.360 nan 0.000 0.457 33 S N 0.346 115.992 115.700 -0.090 0.000 2.686 33 S HA 0.107 4.577 4.470 0.000 0.000 0.273 33 S C -0.846 173.729 174.600 -0.043 0.000 1.060 33 S CA -0.779 57.404 58.200 -0.030 0.000 0.845 33 S CB -0.105 63.128 63.200 0.055 0.000 1.086 33 S HN 0.471 nan 8.310 nan 0.000 0.461 34 Y N 1.603 121.960 120.300 0.096 0.000 2.529 34 Y HA 0.362 4.912 4.550 0.000 0.000 0.290 34 Y C 2.512 178.528 175.900 0.193 0.000 1.177 34 Y CA 0.526 58.738 58.100 0.187 0.000 1.305 34 Y CB -0.660 37.865 38.460 0.109 0.000 1.047 34 Y HN 0.880 nan 8.280 nan 0.000 0.522 35 A N 1.639 124.588 122.820 0.215 0.000 1.883 35 A HA -0.329 3.991 4.320 0.000 0.000 0.222 35 A C 2.174 179.821 177.584 0.106 0.000 1.339 35 A CA 2.732 54.850 52.037 0.135 0.000 0.692 35 A CB -1.333 17.699 19.000 0.053 0.000 0.845 35 A HN 0.660 nan 8.150 nan 0.000 0.467 36 I N -4.486 116.065 120.570 -0.032 0.000 2.700 36 I HA -0.154 4.016 4.170 0.000 0.000 0.261 36 I C 1.864 177.814 176.117 -0.278 0.000 1.219 36 I CA 1.591 62.765 61.300 -0.210 0.000 1.463 36 I CB -0.370 37.381 38.000 -0.415 0.000 1.092 36 I HN 0.360 nan 8.210 nan 0.000 0.452 37 Y N -0.245 120.124 120.300 0.116 0.000 2.478 37 Y HA 0.264 4.814 4.550 0.000 0.000 0.261 37 Y C 2.318 178.307 175.900 0.148 0.000 1.127 37 Y CA 0.136 58.311 58.100 0.124 0.000 1.288 37 Y CB -0.089 38.447 38.460 0.128 0.000 1.084 37 Y HN -0.049 nan 8.280 nan 0.000 0.530 38 V N -0.963 119.124 119.914 0.290 0.000 2.591 38 V HA -0.262 3.858 4.120 0.000 0.000 0.249 38 V C 1.817 178.022 176.094 0.186 0.000 1.053 38 V CA 1.596 64.033 62.300 0.228 0.000 1.068 38 V CB -0.491 31.465 31.823 0.221 0.000 0.689 38 V HN 0.420 nan 8.190 nan 0.000 0.462 39 Y N 0.973 121.306 120.300 0.054 0.000 2.314 39 Y HA -0.119 4.432 4.550 0.000 0.000 0.293 39 Y C 2.404 178.317 175.900 0.022 0.000 1.129 39 Y CA 1.529 59.644 58.100 0.025 0.000 1.201 39 Y CB 0.063 38.519 38.460 -0.006 0.000 0.999 39 Y HN 0.165 nan 8.280 nan 0.000 0.541 40 K N -1.055 119.432 120.400 0.144 0.000 2.148 40 K HA -0.098 4.222 4.320 0.000 0.000 0.204 40 K C 1.908 178.525 176.600 0.028 0.000 1.050 40 K CA 1.300 57.634 56.287 0.080 0.000 0.942 40 K CB -0.141 32.416 32.500 0.096 0.000 0.724 40 K HN 0.161 nan 8.250 nan 0.000 0.446 41 V N 1.441 121.383 119.914 0.046 0.000 2.302 41 V HA -0.190 3.930 4.120 0.000 0.000 0.243 41 V C 2.074 178.145 176.094 -0.038 0.000 1.036 41 V CA 1.080 63.393 62.300 0.022 0.000 1.020 41 V CB -0.341 31.518 31.823 0.060 0.000 0.657 41 V HN 0.244 nan 8.190 nan 0.000 0.453 42 L N 0.528 121.716 121.223 -0.059 0.000 2.089 42 L HA -0.208 4.132 4.340 0.000 0.000 0.213 42 L C 2.227 179.004 176.870 -0.155 0.000 1.079 42 L CA 2.030 56.802 54.840 -0.112 0.000 0.758 42 L CB -0.837 41.112 42.059 -0.183 0.000 0.891 42 L HN 0.176 nan 8.230 nan 0.000 0.433 43 K N -0.592 119.690 120.400 -0.196 0.000 2.366 43 K HA -0.017 4.303 4.320 0.000 0.000 0.198 43 K C 2.018 178.567 176.600 -0.086 0.000 1.044 43 K CA 0.904 57.095 56.287 -0.159 0.000 0.973 43 K CB -0.075 32.324 32.500 -0.168 0.000 0.767 43 K HN 0.600 nan 8.250 nan 0.000 0.475 44 Q N -0.041 119.714 119.800 -0.074 0.000 2.269 44 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 44 Q C 1.952 177.893 176.000 -0.099 0.000 0.946 44 Q CA 0.500 56.266 55.803 -0.062 0.000 0.877 44 Q CB 0.324 29.038 28.738 -0.041 0.000 0.963 44 Q HN -0.024 nan 8.270 nan 0.000 0.472 45 V N -0.138 119.686 119.914 -0.149 0.000 2.300 45 V HA -0.095 4.025 4.120 0.000 0.000 0.241 45 V C 0.624 176.476 176.094 -0.404 0.000 1.034 45 V CA 1.117 63.236 62.300 -0.302 0.000 1.021 45 V CB 0.012 31.620 31.823 -0.358 0.000 0.662 45 V HN 0.335 nan 8.190 nan 0.000 0.458 46 H N -0.754 118.283 119.070 -0.055 0.000 2.348 46 H HA 0.297 4.853 4.556 0.000 0.000 0.232 46 H C -1.871 173.413 175.328 -0.072 0.000 1.419 46 H CA -2.180 53.835 56.048 -0.055 0.000 1.416 46 H CB 0.843 30.573 29.762 -0.053 0.000 1.510 46 H HN 0.231 nan 8.280 nan 0.000 0.507 47 P HA -0.227 nan 4.420 nan 0.000 0.221 47 P C 1.083 178.376 177.300 -0.013 0.000 1.160 47 P CA 1.604 64.696 63.100 -0.013 0.000 0.933 47 P CB 0.438 32.136 31.700 -0.003 0.000 0.793 48 D N -1.938 118.469 120.400 0.011 0.000 2.363 48 D HA -0.007 4.633 4.640 0.000 0.000 0.226 48 D C 0.378 176.674 176.300 -0.007 0.000 1.020 48 D CA 0.876 54.878 54.000 0.003 0.000 0.892 48 D CB -0.338 40.465 40.800 0.005 0.000 0.900 48 D HN 0.261 nan 8.370 nan 0.000 0.531 49 T N 0.061 114.610 114.554 -0.008 0.000 2.928 49 T HA 0.532 4.882 4.350 0.000 0.000 0.284 49 T C 0.633 175.311 174.700 -0.036 0.000 1.008 49 T CA -0.670 61.415 62.100 -0.025 0.000 1.057 49 T CB 2.228 71.079 68.868 -0.027 0.000 1.018 49 T HN 0.033 nan 8.240 nan 0.000 0.493 50 G N 0.320 109.114 108.800 -0.010 0.000 3.119 50 G HA2 0.816 4.776 3.960 0.000 0.000 0.206 50 G HA3 0.816 4.776 3.960 0.000 0.000 0.206 50 G C -1.280 173.648 174.900 0.046 0.000 1.313 50 G CA -0.774 44.345 45.100 0.031 0.000 1.010 50 G HN 0.849 nan 8.290 nan 0.000 0.578 51 I N 0.184 120.813 120.570 0.098 0.000 2.744 51 I HA 0.315 4.485 4.170 0.000 0.000 0.285 51 I C 0.127 176.298 176.117 0.090 0.000 1.530 51 I CA -0.651 60.700 61.300 0.085 0.000 1.064 51 I CB 1.476 39.537 38.000 0.101 0.000 1.429 51 I HN 0.813 nan 8.210 nan 0.000 0.425 52 S N 4.358 120.092 115.700 0.057 0.000 2.617 52 S HA 0.156 4.626 4.470 0.000 0.000 0.255 52 S C 1.100 175.729 174.600 0.047 0.000 1.318 52 S CA 0.544 58.771 58.200 0.045 0.000 0.978 52 S CB 1.551 64.769 63.200 0.030 0.000 0.961 52 S HN 0.763 nan 8.310 nan 0.000 0.582 53 S N 0.746 116.467 115.700 0.034 0.000 2.335 53 S HA -0.102 4.368 4.470 0.000 0.000 0.216 53 S C 1.827 176.449 174.600 0.036 0.000 1.032 53 S CA 1.409 59.628 58.200 0.031 0.000 1.000 53 S CB -0.828 62.384 63.200 0.020 0.000 0.928 53 S HN 0.737 nan 8.310 nan 0.000 0.434 54 K N 0.917 121.335 120.400 0.030 0.000 2.218 54 K HA -0.093 4.227 4.320 0.000 0.000 0.205 54 K C 2.159 178.781 176.600 0.036 0.000 1.046 54 K CA 1.197 57.502 56.287 0.030 0.000 0.933 54 K CB -0.303 32.211 32.500 0.023 0.000 0.728 54 K HN 0.443 nan 8.250 nan 0.000 0.454 55 A N 0.841 123.684 122.820 0.038 0.000 1.970 55 A HA -0.091 4.229 4.320 0.000 0.000 0.216 55 A C 2.040 179.659 177.584 0.058 0.000 1.170 55 A CA 0.952 53.013 52.037 0.040 0.000 0.645 55 A CB -0.231 18.791 19.000 0.036 0.000 0.816 55 A HN 0.209 nan 8.150 nan 0.000 0.447 56 M N -0.268 119.375 119.600 0.071 0.000 2.319 56 M HA 0.010 4.490 4.480 0.000 0.000 0.265 56 M C 2.101 178.456 176.300 0.092 0.000 1.068 56 M CA 1.776 57.132 55.300 0.093 0.000 1.118 56 M CB -0.599 32.058 32.600 0.094 0.000 1.395 56 M HN 0.327 nan 8.290 nan 0.000 0.435 57 S N -0.157 115.587 115.700 0.073 0.000 2.383 57 S HA -0.046 4.424 4.470 0.000 0.000 0.227 57 S C 1.875 176.524 174.600 0.081 0.000 1.026 57 S CA 1.283 59.526 58.200 0.072 0.000 0.981 57 S CB -0.414 62.818 63.200 0.053 0.000 0.818 57 S HN 0.602 nan 8.310 nan 0.000 0.472 58 I N 1.258 121.871 120.570 0.072 0.000 2.252 58 I HA -0.118 4.052 4.170 0.000 0.000 0.245 58 I C 2.143 178.329 176.117 0.115 0.000 1.102 58 I CA 0.958 62.303 61.300 0.076 0.000 1.385 58 I CB -0.235 37.791 38.000 0.043 0.000 1.064 58 I HN 0.335 nan 8.210 nan 0.000 0.414 59 M N -0.035 119.635 119.600 0.115 0.000 2.630 59 M HA -0.099 4.381 4.480 0.000 0.000 0.254 59 M C 1.573 177.987 176.300 0.190 0.000 1.092 59 M CA 1.123 56.523 55.300 0.167 0.000 1.087 59 M CB -1.363 31.318 32.600 0.134 0.000 1.453 59 M HN 0.267 nan 8.290 nan 0.000 0.509 60 N N 0.280 119.074 118.700 0.158 0.000 2.305 60 N HA -0.000 4.740 4.740 0.000 0.000 0.179 60 N C 1.557 177.131 175.510 0.107 0.000 1.019 60 N CA 1.032 54.179 53.050 0.160 0.000 0.869 60 N CB 0.198 38.788 38.487 0.171 0.000 1.000 60 N HN 0.037 nan 8.380 nan 0.000 0.431 61 S N -0.202 115.567 115.700 0.116 0.000 2.383 61 S HA -0.092 4.378 4.470 0.000 0.000 0.229 61 S C 1.521 176.182 174.600 0.101 0.000 1.030 61 S CA 0.824 59.082 58.200 0.096 0.000 1.002 61 S CB -0.464 62.795 63.200 0.098 0.000 0.829 61 S HN 0.476 nan 8.310 nan 0.000 0.467 62 F N 2.330 122.273 119.950 -0.012 0.000 2.146 62 F HA -0.048 4.479 4.527 0.000 0.000 0.298 62 F C 1.949 177.705 175.800 -0.073 0.000 1.096 62 F CA 0.874 58.858 58.000 -0.028 0.000 1.275 62 F CB -0.427 38.561 39.000 -0.019 0.000 1.008 62 F HN -0.023 nan 8.300 nan 0.000 0.480 63 V N 0.897 120.626 119.914 -0.308 0.000 2.809 63 V HA -0.228 3.892 4.120 0.000 0.000 0.256 63 V C 2.006 177.801 176.094 -0.498 0.000 1.080 63 V CA 1.718 63.668 62.300 -0.583 0.000 1.102 63 V CB -0.883 30.458 31.823 -0.803 0.000 0.705 63 V HN 0.385 nan 8.190 nan 0.000 0.475 64 N N 0.172 118.707 118.700 -0.275 0.000 2.290 64 N HA -0.110 4.630 4.740 0.000 0.000 0.179 64 N C 1.663 177.152 175.510 -0.035 0.000 1.016 64 N CA 1.299 54.298 53.050 -0.086 0.000 0.871 64 N CB -0.186 38.308 38.487 0.011 0.000 0.987 64 N HN 0.453 nan 8.380 nan 0.000 0.431 65 D N 1.058 121.399 120.400 -0.098 0.000 2.092 65 D HA -0.089 4.551 4.640 0.000 0.000 0.193 65 D C 1.900 178.117 176.300 -0.138 0.000 0.994 65 D CA 0.799 54.752 54.000 -0.078 0.000 0.828 65 D CB -0.019 40.757 40.800 -0.041 0.000 0.963 65 D HN -0.085 nan 8.370 nan 0.000 0.450 66 V N 0.523 120.250 119.914 -0.312 0.000 2.490 66 V HA -0.177 3.943 4.120 0.000 0.000 0.250 66 V C 2.161 178.152 176.094 -0.173 0.000 1.061 66 V CA 1.360 63.481 62.300 -0.297 0.000 1.064 66 V CB -0.715 30.798 31.823 -0.517 0.000 0.670 66 V HN 0.186 nan 8.190 nan 0.000 0.461 67 F N 1.468 121.261 119.950 -0.261 0.000 2.039 67 F HA -0.149 4.378 4.527 0.000 0.000 0.294 67 F C 2.463 178.196 175.800 -0.112 0.000 1.130 67 F CA 2.168 60.063 58.000 -0.175 0.000 1.189 67 F CB -0.368 38.537 39.000 -0.158 0.000 0.983 67 F HN 0.137 nan 8.300 nan 0.000 0.471 68 E N -0.118 120.078 120.200 -0.006 0.000 2.130 68 E HA -0.251 4.099 4.350 0.000 0.000 0.196 68 E C 2.339 178.857 176.600 -0.137 0.000 0.998 68 E CA 1.398 57.756 56.400 -0.070 0.000 0.806 68 E CB -0.171 29.551 29.700 0.037 0.000 0.738 68 E HN 0.438 nan 8.360 nan 0.000 0.459 69 R N 0.367 120.796 120.500 -0.118 0.000 2.070 69 R HA -0.104 4.236 4.340 0.000 0.000 0.232 69 R C 2.506 178.720 176.300 -0.144 0.000 1.138 69 R CA 1.373 57.409 56.100 -0.106 0.000 0.936 69 R CB -0.422 29.828 30.300 -0.083 0.000 0.839 69 R HN 0.208 nan 8.270 nan 0.000 0.429 70 I N 0.811 121.270 120.570 -0.184 0.000 2.286 70 I HA -0.261 3.909 4.170 0.000 0.000 0.248 70 I C 2.682 178.651 176.117 -0.247 0.000 1.115 70 I CA 1.159 62.343 61.300 -0.194 0.000 1.392 70 I CB -0.615 37.267 38.000 -0.198 0.000 1.065 70 I HN 0.207 nan 8.210 nan 0.000 0.418 71 A N 1.546 124.142 122.820 -0.373 0.000 1.841 71 A HA -0.160 4.160 4.320 0.000 0.000 0.216 71 A C 2.507 179.955 177.584 -0.228 0.000 1.199 71 A CA 2.165 53.969 52.037 -0.387 0.000 0.621 71 A CB -1.641 17.023 19.000 -0.560 0.000 0.835 71 A HN 0.427 nan 8.150 nan 0.000 0.445 72 G N -0.438 108.254 108.800 -0.180 0.000 2.599 72 G HA2 -0.393 3.567 3.960 0.000 0.000 0.219 72 G HA3 -0.393 3.567 3.960 0.000 0.000 0.219 72 G C 1.451 176.282 174.900 -0.115 0.000 1.193 72 G CA 1.772 46.802 45.100 -0.116 0.000 0.778 72 G HN 0.620 nan 8.290 nan 0.000 0.589 73 E N 0.860 120.993 120.200 -0.113 0.000 2.160 73 E HA 0.034 4.384 4.350 0.000 0.000 0.195 73 E C 2.590 179.110 176.600 -0.133 0.000 0.991 73 E CA 1.488 57.825 56.400 -0.105 0.000 0.810 73 E CB -0.513 29.142 29.700 -0.076 0.000 0.742 73 E HN 0.366 nan 8.360 nan 0.000 0.466 74 A N -0.181 122.553 122.820 -0.143 0.000 1.968 74 A HA -0.095 4.225 4.320 0.000 0.000 0.217 74 A C 2.325 179.806 177.584 -0.172 0.000 1.169 74 A CA 1.535 53.484 52.037 -0.147 0.000 0.638 74 A CB -0.835 18.074 19.000 -0.152 0.000 0.812 74 A HN 0.341 nan 8.150 nan 0.000 0.446 75 S N -0.086 115.514 115.700 -0.167 0.000 2.343 75 S HA -0.217 4.253 4.470 0.000 0.000 0.219 75 S C 2.279 176.752 174.600 -0.211 0.000 1.033 75 S CA 1.377 59.474 58.200 -0.173 0.000 1.014 75 S CB -0.394 62.757 63.200 -0.081 0.000 0.915 75 S HN 0.547 nan 8.310 nan 0.000 0.435 76 R N 1.047 121.422 120.500 -0.208 0.000 2.094 76 R HA -0.057 4.283 4.340 0.000 0.000 0.239 76 R C 2.432 178.347 176.300 -0.642 0.000 1.137 76 R CA 1.481 57.307 56.100 -0.456 0.000 0.943 76 R CB -1.697 28.275 30.300 -0.547 0.000 0.850 76 R HN 0.478 nan 8.270 nan 0.000 0.433 77 L N 0.542 121.525 121.223 -0.400 0.000 2.137 77 L HA -0.264 4.076 4.340 0.000 0.000 0.213 77 L C 2.500 179.266 176.870 -0.174 0.000 1.085 77 L CA 1.428 56.133 54.840 -0.226 0.000 0.760 77 L CB -0.459 41.530 42.059 -0.118 0.000 0.893 77 L HN 0.257 nan 8.230 nan 0.000 0.434 78 A N -1.058 121.622 122.820 -0.234 0.000 1.826 78 A HA -0.198 4.122 4.320 0.000 0.000 0.214 78 A C 2.036 179.516 177.584 -0.173 0.000 1.212 78 A CA 1.131 53.035 52.037 -0.222 0.000 0.605 78 A CB -0.862 17.933 19.000 -0.343 0.000 0.861 78 A HN 0.388 nan 8.150 nan 0.000 0.447 79 H N -1.167 117.826 119.070 -0.128 0.000 2.325 79 H HA -0.233 4.323 4.556 0.000 0.000 0.293 79 H C 2.059 177.417 175.328 0.050 0.000 1.106 79 H CA 2.279 58.287 56.048 -0.066 0.000 1.247 79 H CB -0.673 29.029 29.762 -0.100 0.000 1.359 79 H HN 0.614 nan 8.280 nan 0.000 0.488 80 Y N 1.028 121.392 120.300 0.105 0.000 2.165 80 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 80 Y C 2.145 178.065 175.900 0.033 0.000 1.155 80 Y CA 0.730 58.862 58.100 0.054 0.000 1.164 80 Y CB -0.559 37.919 38.460 0.030 0.000 0.978 80 Y HN 0.248 nan 8.280 nan 0.000 0.513 81 N N 0.640 119.447 118.700 0.178 0.000 2.370 81 N HA -0.015 4.725 4.740 0.000 0.000 0.198 81 N C -0.388 175.156 175.510 0.058 0.000 1.156 81 N CA 0.177 53.283 53.050 0.093 0.000 0.839 81 N CB -0.098 38.423 38.487 0.056 0.000 0.989 81 N HN 0.176 nan 8.380 nan 0.000 0.468 82 K N 1.026 121.470 120.400 0.074 0.000 4.007 82 K HA -0.201 4.119 4.320 0.000 0.000 0.279 82 K C -0.664 175.946 176.600 0.016 0.000 0.919 82 K CA 0.694 57.014 56.287 0.056 0.000 0.800 82 K CB -0.726 31.805 32.500 0.052 0.000 1.572 82 K HN 0.211 nan 8.250 nan 0.000 0.443 83 R N -0.137 120.351 120.500 -0.020 0.000 2.604 83 R HA 0.248 4.588 4.340 0.000 0.000 0.281 83 R C 0.153 176.401 176.300 -0.087 0.000 1.020 83 R CA -0.750 55.323 56.100 -0.045 0.000 0.899 83 R CB 1.885 32.154 30.300 -0.051 0.000 1.205 83 R HN 0.183 nan 8.270 nan 0.000 0.450 84 S N -0.008 115.655 115.700 -0.063 0.000 2.524 84 S HA 0.016 4.486 4.470 0.000 0.000 0.216 84 S C 0.541 175.090 174.600 -0.085 0.000 0.987 84 S CA 0.232 58.389 58.200 -0.072 0.000 0.909 84 S CB 0.385 63.566 63.200 -0.031 0.000 0.781 84 S HN 0.522 nan 8.310 nan 0.000 0.521 85 T N 2.484 116.991 114.554 -0.078 0.000 2.749 85 T HA 0.480 4.830 4.350 0.000 0.000 0.287 85 T C -0.147 174.501 174.700 -0.087 0.000 0.970 85 T CA -0.297 61.761 62.100 -0.069 0.000 0.980 85 T CB 1.132 69.974 68.868 -0.045 0.000 0.924 85 T HN 0.136 nan 8.240 nan 0.000 0.456 86 I N 4.595 125.111 120.570 -0.090 0.000 2.257 86 I HA 0.135 4.305 4.170 0.000 0.000 0.290 86 I C 1.471 177.545 176.117 -0.072 0.000 1.137 86 I CA -0.380 60.861 61.300 -0.099 0.000 1.255 86 I CB 0.026 37.958 38.000 -0.112 0.000 1.485 86 I HN 0.751 nan 8.210 nan 0.000 0.534 87 T N 0.626 115.144 114.554 -0.060 0.000 2.771 87 T HA 0.109 4.459 4.350 0.000 0.000 0.290 87 T C 1.567 176.240 174.700 -0.046 0.000 1.005 87 T CA 0.046 62.120 62.100 -0.043 0.000 0.944 87 T CB 1.212 70.062 68.868 -0.030 0.000 1.147 87 T HN 0.501 nan 8.240 nan 0.000 0.534 88 S N 0.021 115.701 115.700 -0.034 0.000 2.382 88 S HA -0.197 4.273 4.470 0.000 0.000 0.228 88 S C 2.168 176.749 174.600 -0.033 0.000 1.027 88 S CA 1.103 59.282 58.200 -0.035 0.000 0.991 88 S CB -0.829 62.358 63.200 -0.022 0.000 0.823 88 S HN 0.804 nan 8.310 nan 0.000 0.469 89 R N 1.400 121.883 120.500 -0.027 0.000 2.113 89 R HA -0.185 4.155 4.340 0.000 0.000 0.244 89 R C 2.209 178.489 176.300 -0.033 0.000 1.142 89 R CA 2.047 58.133 56.100 -0.024 0.000 0.953 89 R CB -0.390 29.899 30.300 -0.019 0.000 0.860 89 R HN 0.420 nan 8.270 nan 0.000 0.438 90 E N 0.283 120.456 120.200 -0.046 0.000 2.051 90 E HA -0.160 4.190 4.350 0.000 0.000 0.192 90 E C 1.891 178.453 176.600 -0.064 0.000 0.991 90 E CA 1.255 57.620 56.400 -0.059 0.000 0.799 90 E CB -0.206 29.446 29.700 -0.081 0.000 0.748 90 E HN 0.289 nan 8.360 nan 0.000 0.449 91 I N 1.059 121.587 120.570 -0.070 0.000 2.185 91 I HA -0.342 3.828 4.170 0.000 0.000 0.246 91 I C 2.396 178.479 176.117 -0.056 0.000 1.088 91 I CA 1.537 62.792 61.300 -0.075 0.000 1.347 91 I CB -1.054 36.903 38.000 -0.071 0.000 1.041 91 I HN 0.287 nan 8.210 nan 0.000 0.415 92 Q N 0.625 120.401 119.800 -0.041 0.000 1.921 92 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 92 Q C 2.171 178.154 176.000 -0.028 0.000 0.994 92 Q CA 3.159 58.945 55.803 -0.028 0.000 0.857 92 Q CB -0.164 28.563 28.738 -0.019 0.000 0.925 92 Q HN 0.406 nan 8.270 nan 0.000 0.421 93 T N 0.693 115.232 114.554 -0.025 0.000 2.714 93 T HA -0.286 4.064 4.350 0.000 0.000 0.268 93 T C 1.686 176.371 174.700 -0.025 0.000 1.036 93 T CA 1.514 63.602 62.100 -0.019 0.000 1.148 93 T CB -0.551 68.307 68.868 -0.015 0.000 0.856 93 T HN 0.517 nan 8.240 nan 0.000 0.462 94 A N 0.404 123.199 122.820 -0.041 0.000 2.014 94 A HA 0.064 4.384 4.320 0.000 0.000 0.218 94 A C 2.497 180.053 177.584 -0.047 0.000 1.163 94 A CA 0.920 52.926 52.037 -0.051 0.000 0.652 94 A CB -0.497 18.456 19.000 -0.080 0.000 0.808 94 A HN 0.407 nan 8.150 nan 0.000 0.449 95 V N -0.621 119.267 119.914 -0.043 0.000 2.719 95 V HA -0.098 4.022 4.120 0.000 0.000 0.252 95 V C 2.445 178.525 176.094 -0.023 0.000 1.065 95 V CA 1.657 63.936 62.300 -0.035 0.000 1.086 95 V CB -0.685 31.120 31.823 -0.030 0.000 0.700 95 V HN 0.500 nan 8.190 nan 0.000 0.467 96 R N -0.455 120.033 120.500 -0.020 0.000 2.148 96 R HA 0.057 4.397 4.340 0.000 0.000 0.223 96 R C 2.126 178.419 176.300 -0.012 0.000 1.088 96 R CA 1.005 57.096 56.100 -0.015 0.000 0.985 96 R CB -0.079 30.214 30.300 -0.011 0.000 0.880 96 R HN 0.428 nan 8.270 nan 0.000 0.451 97 L N -0.231 120.985 121.223 -0.012 0.000 2.162 97 L HA -0.051 4.289 4.340 0.000 0.000 0.205 97 L C 2.055 178.921 176.870 -0.007 0.000 1.086 97 L CA 0.797 55.634 54.840 -0.005 0.000 0.778 97 L CB -0.137 41.922 42.059 -0.000 0.000 0.928 97 L HN 0.207 nan 8.230 nan 0.000 0.446 98 L N -0.394 120.820 121.223 -0.015 0.000 2.127 98 L HA 0.012 4.352 4.340 0.000 0.000 0.203 98 L C 0.834 177.700 176.870 -0.006 0.000 1.080 98 L CA 0.400 55.231 54.840 -0.014 0.000 0.768 98 L CB 0.105 42.147 42.059 -0.029 0.000 0.924 98 L HN 0.138 nan 8.230 nan 0.000 0.444 99 L N 0.084 121.303 121.223 -0.007 0.000 2.357 99 L HA 0.299 4.639 4.340 0.000 0.000 0.273 99 L C -2.160 174.707 176.870 -0.004 0.000 1.080 99 L CA -1.987 52.854 54.840 0.001 0.000 0.803 99 L CB 0.298 42.359 42.059 0.003 0.000 1.174 99 L HN -0.214 nan 8.230 nan 0.000 0.443 100 P HA 0.088 nan 4.420 nan 0.000 0.276 100 P C 0.799 178.083 177.300 -0.027 0.000 1.253 100 P CA 0.224 63.319 63.100 -0.009 0.000 0.766 100 P CB 1.231 32.930 31.700 -0.001 0.000 0.845 101 G N 4.013 112.794 108.800 -0.032 0.000 3.534 101 G HA2 -0.458 3.502 3.960 0.000 0.000 0.278 101 G HA3 -0.458 3.502 3.960 0.000 0.000 0.278 101 G C 1.464 176.310 174.900 -0.090 0.000 0.991 101 G CA 1.605 46.675 45.100 -0.050 0.000 0.904 101 G HN 0.508 nan 8.290 nan 0.000 1.258 102 E N -0.014 120.116 120.200 -0.116 0.000 2.038 102 E HA -0.080 4.270 4.350 0.000 0.000 0.195 102 E C 2.614 179.057 176.600 -0.262 0.000 1.000 102 E CA 1.513 57.773 56.400 -0.233 0.000 0.803 102 E CB -0.555 29.026 29.700 -0.199 0.000 0.750 102 E HN 0.352 nan 8.360 nan 0.000 0.448 103 L N 0.152 121.304 121.223 -0.118 0.000 2.089 103 L HA -0.229 4.111 4.340 0.000 0.000 0.213 103 L C 2.195 179.043 176.870 -0.035 0.000 1.079 103 L CA 2.315 57.129 54.840 -0.044 0.000 0.758 103 L CB -0.996 41.066 42.059 0.004 0.000 0.891 103 L HN 0.285 nan 8.230 nan 0.000 0.433 104 A N -1.659 121.130 122.820 -0.051 0.000 1.970 104 A HA -0.176 4.144 4.320 0.000 0.000 0.216 104 A C 2.393 179.954 177.584 -0.038 0.000 1.170 104 A CA 1.349 53.368 52.037 -0.031 0.000 0.645 104 A CB -0.420 18.563 19.000 -0.028 0.000 0.816 104 A HN 0.402 nan 8.150 nan 0.000 0.447 105 K N -0.528 119.812 120.400 -0.099 0.000 2.009 105 K HA -0.233 4.087 4.320 0.000 0.000 0.210 105 K C 1.795 178.400 176.600 0.008 0.000 1.049 105 K CA 2.019 58.252 56.287 -0.090 0.000 0.929 105 K CB -0.345 32.037 32.500 -0.198 0.000 0.714 105 K HN 0.770 nan 8.250 nan 0.000 0.440 106 H N -1.146 117.928 119.070 0.007 0.000 2.428 106 H HA 0.021 4.577 4.556 0.000 0.000 0.296 106 H C 1.949 177.281 175.328 0.008 0.000 1.062 106 H CA 0.486 56.538 56.048 0.007 0.000 1.350 106 H CB 0.176 29.943 29.762 0.008 0.000 1.403 106 H HN 0.349 nan 8.280 nan 0.000 0.533 107 A N 0.670 123.559 122.820 0.114 0.000 1.968 107 A HA -0.078 4.242 4.320 0.000 0.000 0.217 107 A C 2.470 180.080 177.584 0.043 0.000 1.169 107 A CA 0.906 52.983 52.037 0.067 0.000 0.638 107 A CB -0.561 18.465 19.000 0.042 0.000 0.812 107 A HN 0.201 nan 8.150 nan 0.000 0.446 108 V N 0.772 120.707 119.914 0.036 0.000 2.515 108 V HA -0.221 3.899 4.120 0.000 0.000 0.250 108 V C 3.012 179.125 176.094 0.030 0.000 1.058 108 V CA 2.303 64.616 62.300 0.022 0.000 1.064 108 V CB -0.631 31.201 31.823 0.014 0.000 0.675 108 V HN 0.832 nan 8.190 nan 0.000 0.461 109 S N -0.566 115.165 115.700 0.051 0.000 2.336 109 S HA -0.182 4.288 4.470 0.000 0.000 0.216 109 S C 1.913 176.534 174.600 0.035 0.000 1.032 109 S CA 1.062 59.289 58.200 0.046 0.000 0.973 109 S CB -0.448 62.791 63.200 0.066 0.000 0.888 109 S HN 0.490 nan 8.310 nan 0.000 0.455 110 E N 1.722 121.945 120.200 0.039 0.000 2.108 110 E HA -0.152 4.198 4.350 0.000 0.000 0.203 110 E C 2.198 178.810 176.600 0.020 0.000 1.022 110 E CA 1.634 58.050 56.400 0.026 0.000 0.823 110 E CB -1.385 28.334 29.700 0.031 0.000 0.744 110 E HN 0.687 nan 8.360 nan 0.000 0.456 111 G N 0.074 108.885 108.800 0.018 0.000 2.433 111 G HA2 -0.266 3.695 3.960 0.000 0.000 0.216 111 G HA3 -0.266 3.695 3.960 0.000 0.000 0.216 111 G C 1.699 176.603 174.900 0.008 0.000 1.186 111 G CA 1.601 46.705 45.100 0.006 0.000 0.779 111 G HN 0.288 nan 8.290 nan 0.000 0.543 112 T N 0.349 114.911 114.554 0.014 0.000 2.881 112 T HA -0.038 4.312 4.350 0.000 0.000 0.270 112 T C 2.173 176.887 174.700 0.023 0.000 1.068 112 T CA 1.293 63.403 62.100 0.017 0.000 1.131 112 T CB -0.058 68.821 68.868 0.018 0.000 0.871 112 T HN 0.245 nan 8.240 nan 0.000 0.479 113 K N 1.159 121.572 120.400 0.022 0.000 2.001 113 K HA 0.027 4.347 4.320 0.000 0.000 0.208 113 K C 2.594 179.214 176.600 0.032 0.000 1.048 113 K CA 1.246 57.548 56.287 0.025 0.000 0.932 113 K CB -0.361 32.151 32.500 0.020 0.000 0.715 113 K HN 0.296 nan 8.250 nan 0.000 0.437 114 A N 0.763 123.598 122.820 0.026 0.000 1.933 114 A HA -0.104 4.216 4.320 0.000 0.000 0.218 114 A C 2.249 179.859 177.584 0.044 0.000 1.175 114 A CA 1.450 53.504 52.037 0.029 0.000 0.628 114 A CB -0.483 18.520 19.000 0.005 0.000 0.814 114 A HN 0.181 nan 8.150 nan 0.000 0.444 115 V N -0.776 119.158 119.914 0.033 0.000 2.488 115 V HA -0.157 3.963 4.120 0.000 0.000 0.246 115 V C 2.713 178.872 176.094 0.107 0.000 1.046 115 V CA 2.314 64.649 62.300 0.058 0.000 1.053 115 V CB -0.777 31.062 31.823 0.028 0.000 0.679 115 V HN 0.599 nan 8.190 nan 0.000 0.458 116 T N -0.639 113.957 114.554 0.072 0.000 2.708 116 T HA -0.230 4.120 4.350 0.000 0.000 0.266 116 T C 1.958 176.703 174.700 0.076 0.000 1.037 116 T CA 1.643 63.781 62.100 0.064 0.000 1.146 116 T CB -0.183 68.710 68.868 0.041 0.000 0.865 116 T HN 0.346 nan 8.240 nan 0.000 0.435 117 K N -0.443 120.005 120.400 0.080 0.000 2.280 117 K HA -0.117 4.203 4.320 0.000 0.000 0.202 117 K C 1.994 178.666 176.600 0.120 0.000 1.047 117 K CA 0.969 57.304 56.287 0.080 0.000 0.942 117 K CB -0.120 32.422 32.500 0.071 0.000 0.739 117 K HN 0.433 nan 8.250 nan 0.000 0.457 118 Y N 0.542 120.846 120.300 0.006 0.000 2.201 118 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 118 Y C 2.188 178.091 175.900 0.004 0.000 1.119 118 Y CA 1.677 59.781 58.100 0.006 0.000 1.127 118 Y CB -0.441 38.023 38.460 0.006 0.000 1.019 118 Y HN -0.062 nan 8.280 nan 0.000 0.514 119 T N -0.156 114.463 114.554 0.108 0.000 2.635 119 T HA -0.170 4.180 4.350 0.000 0.000 0.267 119 T C 1.154 175.815 174.700 -0.065 0.000 1.040 119 T CA 1.792 63.887 62.100 -0.010 0.000 1.156 119 T CB -0.580 68.319 68.868 0.052 0.000 0.863 119 T HN 0.184 nan 8.240 nan 0.000 0.430 120 S N 1.829 117.517 115.700 -0.020 0.000 4.120 120 S HA 0.610 5.080 4.470 0.000 0.000 0.215 120 S C 0.017 174.592 174.600 -0.043 0.000 1.347 120 S CA -0.447 57.737 58.200 -0.026 0.000 0.889 120 S CB -0.574 62.624 63.200 -0.002 0.000 1.585 120 S HN 0.639 nan 8.310 nan 0.000 0.447 121 A N 2.372 125.139 122.820 -0.088 0.000 2.515 121 A HA 0.652 4.972 4.320 0.000 0.000 0.292 121 A C -1.009 176.495 177.584 -0.133 0.000 1.065 121 A CA -1.264 50.715 52.037 -0.096 0.000 0.641 121 A CB 1.039 19.978 19.000 -0.101 0.000 1.306 121 A HN 0.465 nan 8.150 nan 0.000 0.441 122 K N 0.000 120.335 120.400 -0.109 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 122 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543