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 2aro_1_F DATA FIRST_RESID 33 DATA SEQUENCE RKESYSIYVY KVLKQVHPDT GISSKAMGIM NSFVNDIFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SSK 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.278 176.300 -0.037 0.000 0.893 33 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 33 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 34 K N 1.556 121.938 120.400 -0.030 0.000 2.144 34 K HA 0.221 4.540 4.320 -0.000 0.000 0.270 34 K C -0.514 176.053 176.600 -0.055 0.000 1.005 34 K CA -0.632 55.634 56.287 -0.035 0.000 0.932 34 K CB 1.344 33.841 32.500 -0.005 0.000 1.021 34 K HN 0.022 nan 8.250 nan 0.000 0.462 35 E N 0.995 121.140 120.200 -0.093 0.000 2.413 35 E HA -0.039 4.311 4.350 -0.000 0.000 0.263 35 E C -0.813 175.680 176.600 -0.179 0.000 1.015 35 E CA 0.363 56.645 56.400 -0.197 0.000 0.916 35 E CB 0.750 30.260 29.700 -0.317 0.000 0.947 35 E HN 0.390 nan 8.360 nan 0.000 0.440 36 S N 3.602 119.155 115.700 -0.245 0.000 2.437 36 S HA 0.336 4.806 4.470 -0.000 0.000 0.305 36 S C -0.748 173.727 174.600 -0.209 0.000 1.109 36 S CA -0.516 57.609 58.200 -0.125 0.000 1.099 36 S CB 0.244 63.404 63.200 -0.066 0.000 1.004 36 S HN 0.570 nan 8.310 nan 0.000 0.475 37 Y N 2.655 123.034 120.300 0.132 0.000 2.612 37 Y HA 0.239 4.789 4.550 -0.000 0.000 0.250 37 Y C 2.155 178.154 175.900 0.165 0.000 1.175 37 Y CA -0.332 57.928 58.100 0.267 0.000 1.205 37 Y CB 0.103 38.717 38.460 0.257 0.000 1.201 37 Y HN 0.614 nan 8.280 nan 0.000 0.532 38 S N 0.737 116.532 115.700 0.158 0.000 2.381 38 S HA -0.225 4.244 4.470 -0.000 0.000 0.230 38 S C 1.947 176.564 174.600 0.028 0.000 1.052 38 S CA 1.760 60.010 58.200 0.083 0.000 1.068 38 S CB -0.244 62.963 63.200 0.012 0.000 0.918 38 S HN 0.382 nan 8.310 nan 0.000 0.448 39 I N 0.429 120.897 120.570 -0.169 0.000 2.208 39 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 39 I C 2.101 178.098 176.117 -0.200 0.000 1.097 39 I CA 1.556 62.682 61.300 -0.290 0.000 1.363 39 I CB -1.776 35.846 38.000 -0.631 0.000 1.051 39 I HN 0.325 nan 8.210 nan 0.000 0.413 40 Y N 0.557 120.966 120.300 0.182 0.000 2.206 40 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 40 Y C 2.740 178.737 175.900 0.161 0.000 1.123 40 Y CA 0.506 58.709 58.100 0.172 0.000 1.142 40 Y CB -1.452 37.130 38.460 0.203 0.000 1.006 40 Y HN -0.159 nan 8.280 nan 0.000 0.518 41 V N -0.298 119.799 119.914 0.306 0.000 2.324 41 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 41 V C 2.079 178.284 176.094 0.186 0.000 1.060 41 V CA 2.275 64.710 62.300 0.225 0.000 1.042 41 V CB -0.921 31.033 31.823 0.218 0.000 0.650 41 V HN 0.504 nan 8.190 nan 0.000 0.450 42 Y N 0.781 121.121 120.300 0.067 0.000 2.200 42 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 42 Y C 2.581 178.509 175.900 0.046 0.000 1.137 42 Y CA 1.867 59.991 58.100 0.040 0.000 1.163 42 Y CB -0.093 38.370 38.460 0.006 0.000 0.988 42 Y HN 0.136 nan 8.280 nan 0.000 0.518 43 K N -0.585 119.850 120.400 0.057 0.000 2.063 43 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 43 K C 1.914 178.493 176.600 -0.035 0.000 1.048 43 K CA 1.757 58.045 56.287 0.000 0.000 0.928 43 K CB -0.432 32.135 32.500 0.113 0.000 0.713 43 K HN 0.205 nan 8.250 nan 0.000 0.442 44 V N 1.554 121.483 119.914 0.025 0.000 2.358 44 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 44 V C 2.169 178.243 176.094 -0.033 0.000 1.047 44 V CA 1.294 63.604 62.300 0.016 0.000 1.035 44 V CB -0.388 31.473 31.823 0.062 0.000 0.658 44 V HN 0.260 nan 8.190 nan 0.000 0.452 45 L N 0.316 121.501 121.223 -0.063 0.000 2.042 45 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 45 L C 2.349 179.134 176.870 -0.141 0.000 1.076 45 L CA 1.997 56.787 54.840 -0.084 0.000 0.749 45 L CB -0.758 41.241 42.059 -0.101 0.000 0.893 45 L HN 0.208 nan 8.230 nan 0.000 0.432 46 K N -1.150 119.090 120.400 -0.266 0.000 2.211 46 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 46 K C 2.080 178.615 176.600 -0.108 0.000 1.050 46 K CA 1.367 57.523 56.287 -0.218 0.000 0.945 46 K CB -0.011 32.317 32.500 -0.288 0.000 0.732 46 K HN 0.528 nan 8.250 nan 0.000 0.451 47 Q N -0.057 119.691 119.800 -0.086 0.000 2.083 47 Q HA -0.107 4.232 4.340 -0.000 0.000 0.198 47 Q C 2.191 178.140 176.000 -0.084 0.000 0.969 47 Q CA 1.497 57.262 55.803 -0.063 0.000 0.838 47 Q CB 0.150 28.863 28.738 -0.042 0.000 0.900 47 Q HN 0.268 nan 8.270 nan 0.000 0.436 48 V N -2.764 117.092 119.914 -0.097 0.000 2.725 48 V HA -0.017 4.103 4.120 -0.000 0.000 0.247 48 V C 0.090 175.967 176.094 -0.362 0.000 1.058 48 V CA 1.017 63.202 62.300 -0.191 0.000 1.080 48 V CB -0.099 31.630 31.823 -0.157 0.000 0.713 48 V HN 0.258 nan 8.190 nan 0.000 0.465 49 H N 0.493 119.533 119.070 -0.050 0.000 2.607 49 H HA 0.444 4.999 4.556 -0.000 0.000 0.248 49 H C -2.376 172.918 175.328 -0.056 0.000 1.355 49 H CA -1.365 54.657 56.048 -0.044 0.000 1.524 49 H CB 1.529 31.268 29.762 -0.037 0.000 1.563 49 H HN 0.201 nan 8.280 nan 0.000 0.509 50 P HA -0.160 nan 4.420 nan 0.000 0.219 50 P C 0.541 177.847 177.300 0.011 0.000 1.146 50 P CA 1.250 64.347 63.100 -0.005 0.000 0.808 50 P CB 0.418 32.111 31.700 -0.012 0.000 0.779 51 D N -1.840 118.582 120.400 0.038 0.000 2.388 51 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 51 D C -0.011 176.306 176.300 0.027 0.000 1.133 51 D CA 0.474 54.492 54.000 0.031 0.000 0.831 51 D CB 0.252 41.069 40.800 0.029 0.000 0.962 51 D HN 0.132 nan 8.370 nan 0.000 0.502 52 T N 0.123 114.694 114.554 0.029 0.000 2.823 52 T HA 0.551 4.901 4.350 -0.000 0.000 0.279 52 T C 0.546 175.263 174.700 0.028 0.000 0.998 52 T CA -0.630 61.472 62.100 0.004 0.000 0.994 52 T CB 2.354 71.191 68.868 -0.052 0.000 0.960 52 T HN -0.002 nan 8.240 nan 0.000 0.448 53 G N 1.230 110.056 108.800 0.044 0.000 2.568 53 G HA2 0.790 4.750 3.960 -0.000 0.000 0.293 53 G HA3 0.790 4.750 3.960 -0.000 0.000 0.293 53 G C -1.168 173.779 174.900 0.079 0.000 1.347 53 G CA -0.652 44.507 45.100 0.099 0.000 1.039 53 G HN 0.784 nan 8.290 nan 0.000 0.523 54 I N -0.166 120.469 120.570 0.108 0.000 2.656 54 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 54 I C 0.325 176.476 176.117 0.056 0.000 1.144 54 I CA -0.761 60.586 61.300 0.078 0.000 1.038 54 I CB 2.096 40.160 38.000 0.107 0.000 1.244 54 I HN 0.692 nan 8.210 nan 0.000 0.420 55 S N 3.791 119.510 115.700 0.033 0.000 2.600 55 S HA 0.081 4.551 4.470 -0.000 0.000 0.265 55 S C 1.231 175.844 174.600 0.022 0.000 1.325 55 S CA 0.180 58.393 58.200 0.021 0.000 1.002 55 S CB 1.584 64.791 63.200 0.011 0.000 0.921 55 S HN 0.794 nan 8.310 nan 0.000 0.554 56 S N 1.011 116.718 115.700 0.011 0.000 2.423 56 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 56 S C 1.624 176.235 174.600 0.017 0.000 1.014 56 S CA 1.097 59.303 58.200 0.009 0.000 0.965 56 S CB -0.544 62.654 63.200 -0.003 0.000 0.785 56 S HN 0.754 nan 8.310 nan 0.000 0.495 57 K N 0.562 120.971 120.400 0.015 0.000 2.103 57 K HA 0.134 4.454 4.320 -0.000 0.000 0.204 57 K C 2.437 179.050 176.600 0.023 0.000 1.052 57 K CA 1.025 57.322 56.287 0.017 0.000 0.945 57 K CB -0.384 32.123 32.500 0.010 0.000 0.722 57 K HN 0.487 nan 8.250 nan 0.000 0.443 58 A N 0.872 123.705 122.820 0.023 0.000 1.930 58 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 58 A C 2.048 179.660 177.584 0.047 0.000 1.175 58 A CA 1.298 53.350 52.037 0.026 0.000 0.627 58 A CB -0.365 18.646 19.000 0.019 0.000 0.815 58 A HN 0.225 nan 8.150 nan 0.000 0.443 59 M N 0.603 120.235 119.600 0.055 0.000 2.149 59 M HA -0.056 4.424 4.480 -0.000 0.000 0.261 59 M C 1.945 178.292 176.300 0.079 0.000 1.064 59 M CA 1.695 57.040 55.300 0.075 0.000 1.102 59 M CB -1.030 31.608 32.600 0.064 0.000 1.369 59 M HN 0.329 nan 8.290 nan 0.000 0.408 60 G N -0.200 108.636 108.800 0.059 0.000 2.442 60 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 60 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 60 G C 1.557 176.503 174.900 0.076 0.000 1.141 60 G CA 1.258 46.394 45.100 0.061 0.000 0.763 60 G HN 0.538 nan 8.290 nan 0.000 0.554 61 I N 0.484 121.095 120.570 0.068 0.000 2.179 61 I HA -0.165 4.004 4.170 -0.000 0.000 0.242 61 I C 2.866 179.058 176.117 0.125 0.000 1.088 61 I CA 0.862 62.207 61.300 0.075 0.000 1.357 61 I CB -0.106 37.917 38.000 0.039 0.000 1.051 61 I HN 0.091 nan 8.210 nan 0.000 0.409 62 M N 0.036 119.713 119.600 0.127 0.000 2.117 62 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 62 M C 2.063 178.503 176.300 0.234 0.000 1.065 62 M CA 1.633 57.048 55.300 0.192 0.000 1.114 62 M CB -1.577 31.118 32.600 0.159 0.000 1.361 62 M HN 0.278 nan 8.290 nan 0.000 0.408 63 N N 0.432 119.248 118.700 0.193 0.000 2.069 63 N HA -0.105 4.634 4.740 -0.000 0.000 0.191 63 N C 1.841 177.460 175.510 0.181 0.000 1.031 63 N CA 1.540 54.718 53.050 0.214 0.000 0.852 63 N CB -0.385 38.209 38.487 0.180 0.000 1.018 63 N HN 0.279 nan 8.380 nan 0.000 0.423 64 S N 0.711 116.503 115.700 0.153 0.000 2.368 64 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 64 S C 1.676 176.370 174.600 0.157 0.000 1.030 64 S CA 0.642 58.920 58.200 0.130 0.000 0.999 64 S CB -0.378 62.890 63.200 0.114 0.000 0.844 64 S HN 0.362 nan 8.310 nan 0.000 0.459 65 F N 2.674 122.646 119.950 0.037 0.000 2.075 65 F HA -0.144 4.382 4.527 -0.000 0.000 0.297 65 F C 2.150 177.952 175.800 0.003 0.000 1.113 65 F CA 1.205 59.217 58.000 0.020 0.000 1.218 65 F CB -0.787 38.222 39.000 0.014 0.000 0.984 65 F HN -0.026 nan 8.300 nan 0.000 0.472 66 V N 1.225 121.037 119.914 -0.171 0.000 2.332 66 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 66 V C 2.338 178.292 176.094 -0.233 0.000 1.055 66 V CA 2.174 64.241 62.300 -0.388 0.000 1.038 66 V CB -0.959 30.548 31.823 -0.526 0.000 0.651 66 V HN 0.410 nan 8.190 nan 0.000 0.450 67 N N 0.240 118.916 118.700 -0.040 0.000 2.084 67 N HA -0.202 4.537 4.740 -0.000 0.000 0.190 67 N C 1.737 177.262 175.510 0.024 0.000 1.030 67 N CA 1.921 54.991 53.050 0.033 0.000 0.849 67 N CB -0.404 38.123 38.487 0.066 0.000 1.012 67 N HN 0.569 nan 8.380 nan 0.000 0.423 68 D N 1.224 121.618 120.400 -0.010 0.000 2.078 68 D HA -0.102 4.538 4.640 -0.000 0.000 0.193 68 D C 1.996 178.271 176.300 -0.042 0.000 0.990 68 D CA 0.766 54.764 54.000 -0.004 0.000 0.827 68 D CB -0.130 40.683 40.800 0.021 0.000 0.975 68 D HN 0.007 nan 8.370 nan 0.000 0.451 69 I N 0.449 120.908 120.570 -0.185 0.000 2.163 69 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 69 I C 2.374 178.438 176.117 -0.088 0.000 1.085 69 I CA 0.788 61.961 61.300 -0.213 0.000 1.347 69 I CB -1.467 36.250 38.000 -0.472 0.000 1.044 69 I HN 0.081 nan 8.210 nan 0.000 0.408 70 F N 2.232 122.059 119.950 -0.205 0.000 2.043 70 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 70 F C 2.520 178.276 175.800 -0.073 0.000 1.118 70 F CA 2.151 60.075 58.000 -0.127 0.000 1.202 70 F CB -0.502 38.441 39.000 -0.094 0.000 0.965 70 F HN 0.162 nan 8.300 nan 0.000 0.482 71 E N -0.298 120.119 120.200 0.362 0.000 2.077 71 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 71 E C 2.303 178.955 176.600 0.088 0.000 0.989 71 E CA 1.522 58.057 56.400 0.227 0.000 0.800 71 E CB -0.215 29.562 29.700 0.130 0.000 0.746 71 E HN 0.431 nan 8.360 nan 0.000 0.452 72 R N 0.349 120.871 120.500 0.035 0.000 2.073 72 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 72 R C 2.421 178.704 176.300 -0.029 0.000 1.134 72 R CA 1.322 57.422 56.100 -0.001 0.000 0.952 72 R CB -0.367 29.925 30.300 -0.013 0.000 0.850 72 R HN 0.200 nan 8.270 nan 0.000 0.433 73 I N 0.505 121.032 120.570 -0.071 0.000 2.202 73 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 73 I C 2.640 178.687 176.117 -0.115 0.000 1.091 73 I CA 1.145 62.380 61.300 -0.108 0.000 1.368 73 I CB -0.416 37.482 38.000 -0.171 0.000 1.058 73 I HN 0.195 nan 8.210 nan 0.000 0.410 74 A N 0.947 123.678 122.820 -0.149 0.000 1.908 74 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 74 A C 2.423 179.992 177.584 -0.024 0.000 1.181 74 A CA 2.012 53.984 52.037 -0.109 0.000 0.627 74 A CB -1.445 17.514 19.000 -0.068 0.000 0.818 74 A HN 0.471 nan 8.150 nan 0.000 0.445 75 G N -0.676 108.126 108.800 0.003 0.000 2.402 75 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 75 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 75 G C 1.473 176.373 174.900 -0.000 0.000 1.162 75 G CA 1.294 46.400 45.100 0.010 0.000 0.777 75 G HN 0.556 nan 8.290 nan 0.000 0.539 76 E N 1.035 121.229 120.200 -0.010 0.000 2.072 76 E HA 0.080 4.429 4.350 -0.000 0.000 0.191 76 E C 2.673 179.273 176.600 0.001 0.000 0.985 76 E CA 1.297 57.693 56.400 -0.006 0.000 0.801 76 E CB -0.555 29.138 29.700 -0.012 0.000 0.750 76 E HN 0.256 nan 8.360 nan 0.000 0.452 77 A N 0.006 122.815 122.820 -0.018 0.000 1.940 77 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 77 A C 2.421 180.013 177.584 0.013 0.000 1.176 77 A CA 2.081 54.109 52.037 -0.014 0.000 0.631 77 A CB -1.014 17.956 19.000 -0.050 0.000 0.814 77 A HN 0.340 nan 8.150 nan 0.000 0.446 78 S N -0.958 114.752 115.700 0.015 0.000 2.355 78 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 78 S C 2.190 176.830 174.600 0.068 0.000 1.031 78 S CA 1.296 59.516 58.200 0.035 0.000 0.993 78 S CB -0.334 62.878 63.200 0.021 0.000 0.859 78 S HN 0.599 nan 8.310 nan 0.000 0.453 79 R N 0.203 120.736 120.500 0.056 0.000 2.083 79 R HA -0.044 4.295 4.340 -0.000 0.000 0.237 79 R C 2.384 178.773 176.300 0.150 0.000 1.137 79 R CA 1.854 58.004 56.100 0.084 0.000 0.951 79 R CB -0.601 29.718 30.300 0.032 0.000 0.851 79 R HN 0.424 nan 8.270 nan 0.000 0.434 80 L N -0.202 121.093 121.223 0.121 0.000 2.013 80 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 80 L C 2.642 179.593 176.870 0.134 0.000 1.073 80 L CA 1.561 56.492 54.840 0.152 0.000 0.753 80 L CB -0.547 41.566 42.059 0.089 0.000 0.890 80 L HN 0.312 nan 8.230 nan 0.000 0.432 81 A N -1.354 121.524 122.820 0.098 0.000 1.902 81 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 81 A C 2.287 179.935 177.584 0.107 0.000 1.181 81 A CA 1.760 53.843 52.037 0.076 0.000 0.623 81 A CB -0.930 18.107 19.000 0.061 0.000 0.818 81 A HN 0.537 nan 8.150 nan 0.000 0.443 82 H N -2.425 116.684 119.070 0.066 0.000 2.357 82 H HA -0.184 4.372 4.556 -0.000 0.000 0.301 82 H C 2.008 177.412 175.328 0.127 0.000 1.082 82 H CA 2.131 58.223 56.048 0.074 0.000 1.342 82 H CB -0.273 29.526 29.762 0.061 0.000 1.389 82 H HN 0.527 nan 8.280 nan 0.000 0.511 83 Y N 2.076 122.383 120.300 0.011 0.000 2.207 83 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 83 Y C 1.174 177.033 175.900 -0.068 0.000 1.156 83 Y CA 1.962 60.043 58.100 -0.032 0.000 1.182 83 Y CB -0.510 37.959 38.460 0.014 0.000 0.979 83 Y HN 0.245 nan 8.280 nan 0.000 0.521 84 N N -0.219 118.423 118.700 -0.096 0.000 2.235 84 N HA 0.076 4.815 4.740 -0.000 0.000 0.209 84 N C -0.262 175.174 175.510 -0.124 0.000 1.122 84 N CA 0.087 53.023 53.050 -0.189 0.000 0.845 84 N CB 0.133 38.534 38.487 -0.144 0.000 1.004 84 N HN 0.010 nan 8.380 nan 0.000 0.499 85 K N 0.537 120.867 120.400 -0.116 0.000 3.077 85 K HA -0.207 4.113 4.320 -0.000 0.000 0.264 85 K C -0.915 175.653 176.600 -0.053 0.000 1.008 85 K CA 0.565 56.790 56.287 -0.103 0.000 0.740 85 K CB -0.743 31.692 32.500 -0.108 0.000 1.273 85 K HN 0.145 nan 8.250 nan 0.000 0.477 86 R N -0.265 120.218 120.500 -0.028 0.000 2.407 86 R HA 0.224 4.563 4.340 -0.000 0.000 0.303 86 R C 1.072 177.380 176.300 0.013 0.000 0.981 86 R CA -0.344 55.750 56.100 -0.010 0.000 0.905 86 R CB 1.356 31.649 30.300 -0.011 0.000 1.099 86 R HN 0.234 nan 8.270 nan 0.000 0.459 87 S N -0.715 114.993 115.700 0.013 0.000 2.575 87 S HA 0.063 4.533 4.470 -0.000 0.000 0.215 87 S C 0.346 174.959 174.600 0.022 0.000 0.966 87 S CA -0.140 58.075 58.200 0.025 0.000 0.911 87 S CB 0.172 63.384 63.200 0.020 0.000 0.780 87 S HN 0.488 nan 8.310 nan 0.000 0.514 88 T N 2.342 116.905 114.554 0.015 0.000 2.841 88 T HA 0.572 4.921 4.350 -0.000 0.000 0.283 88 T C -0.424 174.280 174.700 0.007 0.000 1.000 88 T CA -0.571 61.535 62.100 0.011 0.000 0.977 88 T CB 1.555 70.427 68.868 0.006 0.000 0.979 88 T HN 0.169 nan 8.240 nan 0.000 0.446 89 I N 3.808 124.380 120.570 0.003 0.000 2.312 89 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 89 I C 1.200 177.306 176.117 -0.018 0.000 1.031 89 I CA -0.314 60.981 61.300 -0.009 0.000 1.293 89 I CB 0.852 38.843 38.000 -0.016 0.000 1.403 89 I HN 0.754 nan 8.210 nan 0.000 0.484 90 T N 0.738 115.280 114.554 -0.020 0.000 2.922 90 T HA 0.206 4.556 4.350 -0.000 0.000 0.281 90 T C 1.275 175.953 174.700 -0.037 0.000 1.005 90 T CA -0.182 61.904 62.100 -0.024 0.000 0.982 90 T CB 1.510 70.370 68.868 -0.014 0.000 1.158 90 T HN 0.571 nan 8.240 nan 0.000 0.566 91 S N -0.197 115.479 115.700 -0.040 0.000 2.440 91 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 91 S C 1.974 176.551 174.600 -0.038 0.000 1.010 91 S CA 0.968 59.139 58.200 -0.048 0.000 0.972 91 S CB -0.739 62.435 63.200 -0.044 0.000 0.774 91 S HN 0.788 nan 8.310 nan 0.000 0.501 92 R N 1.161 121.645 120.500 -0.027 0.000 2.075 92 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 92 R C 1.964 178.251 176.300 -0.022 0.000 1.126 92 R CA 1.603 57.690 56.100 -0.022 0.000 0.963 92 R CB -0.224 30.067 30.300 -0.016 0.000 0.858 92 R HN 0.401 nan 8.270 nan 0.000 0.435 93 E N 0.608 120.795 120.200 -0.022 0.000 2.072 93 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 93 E C 1.885 178.464 176.600 -0.034 0.000 0.985 93 E CA 1.111 57.500 56.400 -0.018 0.000 0.801 93 E CB -0.095 29.598 29.700 -0.013 0.000 0.750 93 E HN 0.288 nan 8.360 nan 0.000 0.452 94 I N 0.862 121.399 120.570 -0.054 0.000 2.163 94 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 94 I C 2.485 178.565 176.117 -0.062 0.000 1.085 94 I CA 1.488 62.742 61.300 -0.078 0.000 1.347 94 I CB -1.203 36.735 38.000 -0.104 0.000 1.044 94 I HN 0.266 nan 8.210 nan 0.000 0.408 95 Q N 0.658 120.429 119.800 -0.048 0.000 2.061 95 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 95 Q C 2.150 178.134 176.000 -0.027 0.000 0.984 95 Q CA 2.653 58.434 55.803 -0.037 0.000 0.846 95 Q CB 0.002 28.723 28.738 -0.029 0.000 0.902 95 Q HN 0.432 nan 8.270 nan 0.000 0.421 96 T N 0.538 115.080 114.554 -0.020 0.000 2.777 96 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 96 T C 1.766 176.460 174.700 -0.010 0.000 1.040 96 T CA 1.128 63.223 62.100 -0.008 0.000 1.141 96 T CB -0.392 68.478 68.868 0.004 0.000 0.868 96 T HN 0.486 nan 8.240 nan 0.000 0.444 97 A N 1.076 123.884 122.820 -0.019 0.000 1.902 97 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 97 A C 2.573 180.139 177.584 -0.030 0.000 1.181 97 A CA 1.404 53.426 52.037 -0.025 0.000 0.623 97 A CB -1.072 17.903 19.000 -0.041 0.000 0.818 97 A HN 0.354 nan 8.150 nan 0.000 0.443 98 V N 0.137 120.028 119.914 -0.038 0.000 2.332 98 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 98 V C 2.650 178.734 176.094 -0.017 0.000 1.055 98 V CA 2.351 64.631 62.300 -0.033 0.000 1.038 98 V CB -0.843 30.957 31.823 -0.039 0.000 0.651 98 V HN 0.539 nan 8.190 nan 0.000 0.450 99 R N -0.545 119.946 120.500 -0.015 0.000 2.092 99 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 99 R C 2.286 178.584 176.300 -0.004 0.000 1.119 99 R CA 1.195 57.290 56.100 -0.009 0.000 0.970 99 R CB -0.370 29.925 30.300 -0.009 0.000 0.864 99 R HN 0.424 nan 8.270 nan 0.000 0.440 100 L N 0.356 121.577 121.223 -0.004 0.000 2.056 100 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 100 L C 2.215 179.084 176.870 -0.001 0.000 1.078 100 L CA 1.227 56.067 54.840 -0.001 0.000 0.749 100 L CB -0.210 41.849 42.059 0.000 0.000 0.901 100 L HN 0.174 nan 8.230 nan 0.000 0.433 101 L N -1.157 120.063 121.223 -0.004 0.000 2.249 101 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 101 L C 0.286 177.160 176.870 0.008 0.000 1.090 101 L CA -0.047 54.792 54.840 -0.002 0.000 0.802 101 L CB 0.161 42.212 42.059 -0.012 0.000 0.947 101 L HN 0.094 nan 8.230 nan 0.000 0.453 102 L N 0.331 121.559 121.223 0.009 0.000 2.343 102 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 102 L C -1.931 174.954 176.870 0.023 0.000 1.056 102 L CA -1.741 53.113 54.840 0.023 0.000 0.804 102 L CB 0.096 42.171 42.059 0.026 0.000 1.203 102 L HN -0.196 nan 8.230 nan 0.000 0.440 103 P HA 0.088 nan 4.420 nan 0.000 0.272 103 P C 0.709 178.024 177.300 0.025 0.000 1.223 103 P CA -0.223 62.893 63.100 0.027 0.000 0.784 103 P CB 0.586 32.305 31.700 0.032 0.000 0.923 104 G N 1.327 110.136 108.800 0.015 0.000 2.513 104 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 104 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 104 G C 1.402 176.301 174.900 -0.001 0.000 1.160 104 G CA 0.851 45.953 45.100 0.003 0.000 0.767 104 G HN 0.667 nan 8.290 nan 0.000 0.571 105 E N -0.556 119.654 120.200 0.016 0.000 2.072 105 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 105 E C 2.444 179.086 176.600 0.069 0.000 0.982 105 E CA 0.474 56.885 56.400 0.018 0.000 0.803 105 E CB -0.176 29.556 29.700 0.054 0.000 0.755 105 E HN 0.288 nan 8.360 nan 0.000 0.453 106 L N 0.836 122.130 121.223 0.118 0.000 2.083 106 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 106 L C 2.222 179.155 176.870 0.105 0.000 1.083 106 L CA 1.924 56.862 54.840 0.164 0.000 0.752 106 L CB -0.640 41.484 42.059 0.109 0.000 0.899 106 L HN 0.180 nan 8.230 nan 0.000 0.433 107 A N -0.876 121.969 122.820 0.042 0.000 1.908 107 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 107 A C 2.324 179.899 177.584 -0.016 0.000 1.181 107 A CA 1.922 53.967 52.037 0.013 0.000 0.627 107 A CB -0.469 18.530 19.000 -0.001 0.000 0.818 107 A HN 0.453 nan 8.150 nan 0.000 0.445 108 K N -0.995 119.362 120.400 -0.071 0.000 2.015 108 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 108 K C 2.069 178.578 176.600 -0.152 0.000 1.052 108 K CA 1.873 58.066 56.287 -0.157 0.000 0.937 108 K CB -0.453 31.872 32.500 -0.293 0.000 0.719 108 K HN 0.648 nan 8.250 nan 0.000 0.446 109 H N -0.202 118.868 119.070 0.000 0.000 2.321 109 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 109 H C 2.165 177.491 175.328 -0.003 0.000 1.087 109 H CA 1.587 57.635 56.048 0.000 0.000 1.319 109 H CB -0.371 29.393 29.762 0.005 0.000 1.379 109 H HN 0.307 nan 8.280 nan 0.000 0.501 110 A N 0.779 123.668 122.820 0.114 0.000 1.933 110 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 110 A C 2.861 180.455 177.584 0.016 0.000 1.175 110 A CA 1.523 53.591 52.037 0.053 0.000 0.628 110 A CB -0.828 18.192 19.000 0.034 0.000 0.814 110 A HN 0.217 nan 8.150 nan 0.000 0.444 111 V N -0.112 119.804 119.914 0.003 0.000 2.427 111 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 111 V C 2.907 178.996 176.094 -0.008 0.000 1.051 111 V CA 2.266 64.558 62.300 -0.013 0.000 1.048 111 V CB -0.410 31.399 31.823 -0.022 0.000 0.666 111 V HN 0.749 nan 8.190 nan 0.000 0.456 112 S N -0.488 115.211 115.700 -0.002 0.000 2.383 112 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 112 S C 1.928 176.538 174.600 0.015 0.000 1.026 112 S CA 1.336 59.539 58.200 0.005 0.000 0.981 112 S CB -0.233 62.970 63.200 0.005 0.000 0.818 112 S HN 0.622 nan 8.310 nan 0.000 0.472 113 E N 0.918 121.132 120.200 0.025 0.000 2.106 113 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 113 E C 2.279 178.879 176.600 0.000 0.000 0.984 113 E CA 1.126 57.537 56.400 0.018 0.000 0.806 113 E CB -1.086 28.627 29.700 0.022 0.000 0.750 113 E HN 0.664 nan 8.360 nan 0.000 0.458 114 G N 0.880 109.674 108.800 -0.010 0.000 2.421 114 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 114 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 114 G C 1.714 176.603 174.900 -0.020 0.000 1.171 114 G CA 1.459 46.543 45.100 -0.027 0.000 0.775 114 G HN 0.230 nan 8.290 nan 0.000 0.543 115 T N 0.748 115.295 114.554 -0.011 0.000 2.746 115 T HA -0.073 4.276 4.350 -0.000 0.000 0.267 115 T C 2.315 177.019 174.700 0.007 0.000 1.039 115 T CA 1.437 63.535 62.100 -0.003 0.000 1.142 115 T CB -0.162 68.704 68.868 -0.003 0.000 0.866 115 T HN 0.276 nan 8.240 nan 0.000 0.444 116 K N 0.972 121.377 120.400 0.009 0.000 2.044 116 K HA -0.083 4.236 4.320 -0.000 0.000 0.210 116 K C 2.670 179.285 176.600 0.025 0.000 1.049 116 K CA 1.397 57.694 56.287 0.017 0.000 0.927 116 K CB -0.349 32.161 32.500 0.017 0.000 0.713 116 K HN 0.303 nan 8.250 nan 0.000 0.443 117 A N 0.795 123.625 122.820 0.016 0.000 1.902 117 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 117 A C 2.346 179.958 177.584 0.046 0.000 1.181 117 A CA 1.423 53.473 52.037 0.022 0.000 0.623 117 A CB -0.580 18.413 19.000 -0.012 0.000 0.818 117 A HN 0.096 nan 8.150 nan 0.000 0.443 118 V N -0.320 119.609 119.914 0.025 0.000 2.358 118 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 118 V C 2.746 178.898 176.094 0.098 0.000 1.047 118 V CA 2.406 64.737 62.300 0.051 0.000 1.035 118 V CB -1.104 30.726 31.823 0.012 0.000 0.658 118 V HN 0.613 nan 8.190 nan 0.000 0.452 119 T N -0.301 114.289 114.554 0.060 0.000 2.720 119 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 119 T C 1.932 176.668 174.700 0.061 0.000 1.037 119 T CA 1.578 63.709 62.100 0.052 0.000 1.144 119 T CB -0.204 68.682 68.868 0.030 0.000 0.864 119 T HN 0.470 nan 8.240 nan 0.000 0.444 120 K N -0.021 120.422 120.400 0.071 0.000 2.057 120 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 120 K C 2.154 178.811 176.600 0.096 0.000 1.049 120 K CA 1.338 57.667 56.287 0.070 0.000 0.931 120 K CB -0.320 32.222 32.500 0.069 0.000 0.714 120 K HN 0.419 nan 8.250 nan 0.000 0.440 121 Y N 1.331 121.631 120.300 -0.001 0.000 2.293 121 Y HA -0.185 4.364 4.550 -0.000 0.000 0.291 121 Y C 2.272 178.172 175.900 -0.001 0.000 1.137 121 Y CA 1.378 59.478 58.100 -0.001 0.000 1.202 121 Y CB 0.025 38.484 38.460 -0.003 0.000 0.990 121 Y HN -0.092 nan 8.280 nan 0.000 0.537 122 T N -0.956 113.649 114.554 0.085 0.000 3.035 122 T HA 0.006 4.356 4.350 -0.000 0.000 0.259 122 T C 1.742 176.423 174.700 -0.032 0.000 1.078 122 T CA 0.922 63.034 62.100 0.020 0.000 1.132 122 T CB -0.159 68.764 68.868 0.091 0.000 0.900 122 T HN 0.273 nan 8.240 nan 0.000 0.480 123 S N 1.233 116.923 115.700 -0.016 0.000 2.269 123 S HA 0.289 4.759 4.470 -0.000 0.000 0.167 123 S C 1.271 175.844 174.600 -0.044 0.000 1.319 123 S CA 0.517 58.705 58.200 -0.020 0.000 2.086 123 S CB -0.620 62.578 63.200 -0.003 0.000 0.582 123 S HN 0.602 nan 8.310 nan 0.000 0.360 124 S N 1.389 117.066 115.700 -0.038 0.000 2.465 124 S HA 0.515 4.984 4.470 -0.000 0.000 0.307 124 S C -0.117 174.428 174.600 -0.092 0.000 1.187 124 S CA 0.440 58.610 58.200 -0.049 0.000 1.141 124 S CB -1.098 62.084 63.200 -0.029 0.000 1.108 124 S HN 0.773 nan 8.310 nan 0.000 0.525 125 K N 0.000 120.324 120.400 -0.127 0.000 2.780 125 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 125 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 125 K CB 0.000 nan 32.500 nan 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543