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 3ouf_1_B DATA FIRST_RESID 19 DATA SEQUENCE AKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGYGD DATA SEQUENCE FSPQTDFGKI FTILYIFIGI GLVFGFIHKL AVNVQLPSIL SNLVPR 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.619 177.584 0.058 0.000 1.274 19 A CA 0.000 52.062 52.037 0.041 0.000 0.836 19 A CB 0.000 19.023 19.000 0.038 0.000 0.831 20 K N 1.005 121.436 120.400 0.052 0.000 2.209 20 K HA -0.157 4.154 4.320 -0.015 0.000 0.204 20 K C 1.388 178.051 176.600 0.105 0.000 1.048 20 K CA 1.794 58.123 56.287 0.069 0.000 0.940 20 K CB -0.171 32.350 32.500 0.034 0.000 0.729 20 K HN 0.786 nan 8.250 nan 0.000 0.451 21 D N 0.806 121.256 120.400 0.083 0.000 2.123 21 D HA -0.193 4.438 4.640 -0.015 0.000 0.200 21 D C 1.837 178.239 176.300 0.169 0.000 0.976 21 D CA 0.964 55.033 54.000 0.115 0.000 0.831 21 D CB -0.091 40.746 40.800 0.062 0.000 0.974 21 D HN -0.098 nan 8.370 nan 0.000 0.469 22 K N 0.847 121.317 120.400 0.116 0.000 2.097 22 K HA -0.139 4.172 4.320 -0.015 0.000 0.205 22 K C 2.056 178.727 176.600 0.119 0.000 1.050 22 K CA 1.442 57.792 56.287 0.105 0.000 0.938 22 K CB -0.320 32.222 32.500 0.071 0.000 0.718 22 K HN 0.340 nan 8.250 nan 0.000 0.442 23 E N -0.827 119.449 120.200 0.127 0.000 2.058 23 E HA -0.224 4.117 4.350 -0.015 0.000 0.194 23 E C 1.889 178.596 176.600 0.178 0.000 0.997 23 E CA 1.347 57.826 56.400 0.131 0.000 0.801 23 E CB -0.312 29.464 29.700 0.126 0.000 0.746 23 E HN 0.403 nan 8.360 nan 0.000 0.450 24 F N 1.454 121.457 119.950 0.089 0.000 2.134 24 F HA -0.174 4.344 4.527 -0.015 0.000 0.299 24 F C 2.312 178.236 175.800 0.206 0.000 1.097 24 F CA 1.673 59.749 58.000 0.128 0.000 1.264 24 F CB -0.038 38.995 39.000 0.056 0.000 1.001 24 F HN 0.033 nan 8.300 nan 0.000 0.479 25 Q N -0.177 119.681 119.800 0.098 0.000 2.084 25 Q HA -0.169 4.162 4.340 -0.015 0.000 0.202 25 Q C 2.315 178.340 176.000 0.042 0.000 0.978 25 Q CA 1.894 57.719 55.803 0.036 0.000 0.844 25 Q CB -0.427 28.379 28.738 0.114 0.000 0.898 25 Q HN 0.370 nan 8.270 nan 0.000 0.426 26 V N 1.101 121.042 119.914 0.046 0.000 2.358 26 V HA -0.244 3.868 4.120 -0.015 0.000 0.246 26 V C 2.178 178.271 176.094 -0.001 0.000 1.047 26 V CA 1.460 63.776 62.300 0.028 0.000 1.035 26 V CB -0.468 31.377 31.823 0.037 0.000 0.658 26 V HN 0.348 nan 8.190 nan 0.000 0.452 27 L N -1.180 120.057 121.223 0.023 0.000 2.083 27 L HA -0.186 4.145 4.340 -0.015 0.000 0.209 27 L C 2.382 179.209 176.870 -0.071 0.000 1.083 27 L CA 1.756 56.623 54.840 0.045 0.000 0.752 27 L CB -0.584 41.588 42.059 0.189 0.000 0.899 27 L HN 0.388 nan 8.230 nan 0.000 0.433 28 F N 0.321 120.093 119.950 -0.297 0.000 2.102 28 F HA -0.210 4.308 4.527 -0.015 0.000 0.298 28 F C 2.261 177.823 175.800 -0.397 0.000 1.105 28 F CA 1.624 59.299 58.000 -0.542 0.000 1.239 28 F CB -0.417 38.302 39.000 -0.469 0.000 0.991 28 F HN -0.260 nan 8.300 nan 0.000 0.474 29 V N 0.925 120.681 119.914 -0.264 0.000 2.287 29 V HA -0.325 3.786 4.120 -0.015 0.000 0.248 29 V C 2.558 178.470 176.094 -0.302 0.000 1.053 29 V CA 2.129 64.257 62.300 -0.287 0.000 1.027 29 V CB -0.819 30.956 31.823 -0.081 0.000 0.646 29 V HN 0.402 nan 8.190 nan 0.000 0.447 30 L N -0.437 120.654 121.223 -0.220 0.000 2.042 30 L HA -0.195 4.136 4.340 -0.015 0.000 0.210 30 L C 2.621 179.341 176.870 -0.251 0.000 1.076 30 L CA 2.023 56.756 54.840 -0.179 0.000 0.749 30 L CB -0.929 41.065 42.059 -0.109 0.000 0.893 30 L HN 0.359 nan 8.230 nan 0.000 0.432 31 T N -0.089 114.230 114.554 -0.391 0.000 2.777 31 T HA -0.117 4.225 4.350 -0.015 0.000 0.266 31 T C 1.950 176.384 174.700 -0.445 0.000 1.040 31 T CA 1.021 62.846 62.100 -0.460 0.000 1.141 31 T CB -0.036 68.369 68.868 -0.771 0.000 0.868 31 T HN 0.068 nan 8.240 nan 0.000 0.444 32 I N 1.289 121.503 120.570 -0.594 0.000 2.179 32 I HA -0.080 4.081 4.170 -0.015 0.000 0.242 32 I C 2.362 178.325 176.117 -0.256 0.000 1.088 32 I CA 1.274 62.288 61.300 -0.478 0.000 1.357 32 I CB -1.315 36.306 38.000 -0.630 0.000 1.051 32 I HN 0.278 nan 8.210 nan 0.000 0.409 33 L N -0.010 121.080 121.223 -0.222 0.000 2.083 33 L HA -0.215 4.116 4.340 -0.015 0.000 0.209 33 L C 2.510 179.348 176.870 -0.053 0.000 1.083 33 L CA 1.489 56.261 54.840 -0.114 0.000 0.752 33 L CB -1.052 40.950 42.059 -0.095 0.000 0.899 33 L HN 0.236 nan 8.230 nan 0.000 0.433 34 T N 0.232 114.744 114.554 -0.069 0.000 2.777 34 T HA -0.110 4.231 4.350 -0.015 0.000 0.266 34 T C 1.984 176.761 174.700 0.128 0.000 1.040 34 T CA 1.088 63.201 62.100 0.022 0.000 1.141 34 T CB -0.155 68.670 68.868 -0.072 0.000 0.868 34 T HN 0.200 nan 8.240 nan 0.000 0.444 35 L N 0.189 121.426 121.223 0.024 0.000 2.141 35 L HA 0.040 4.372 4.340 -0.015 0.000 0.209 35 L C 2.382 179.301 176.870 0.082 0.000 1.094 35 L CA 0.964 55.852 54.840 0.079 0.000 0.763 35 L CB -0.510 41.529 42.059 -0.032 0.000 0.908 35 L HN 0.270 nan 8.230 nan 0.000 0.437 36 I N -0.825 119.758 120.570 0.021 0.000 2.252 36 I HA -0.256 3.905 4.170 -0.015 0.000 0.245 36 I C 2.596 178.735 176.117 0.036 0.000 1.102 36 I CA 1.025 62.334 61.300 0.015 0.000 1.385 36 I CB -0.203 37.786 38.000 -0.018 0.000 1.064 36 I HN 0.166 nan 8.210 nan 0.000 0.414 37 S N 0.800 116.538 115.700 0.063 0.000 2.370 37 S HA -0.147 4.315 4.470 -0.015 0.000 0.226 37 S C 2.102 176.710 174.600 0.014 0.000 1.033 37 S CA 1.487 59.726 58.200 0.066 0.000 1.011 37 S CB -0.712 62.568 63.200 0.134 0.000 0.852 37 S HN 0.651 nan 8.310 nan 0.000 0.457 38 G N 1.076 109.906 108.800 0.049 0.000 2.402 38 G HA2 -0.162 3.789 3.960 -0.015 0.000 0.216 38 G HA3 -0.162 3.789 3.960 -0.015 0.000 0.216 38 G C 1.453 176.407 174.900 0.090 0.000 1.162 38 G CA 1.390 46.436 45.100 -0.090 0.000 0.777 38 G HN 0.483 nan 8.290 nan 0.000 0.539 39 T N 1.435 116.057 114.554 0.113 0.000 2.708 39 T HA -0.069 4.272 4.350 -0.015 0.000 0.266 39 T C 2.372 177.085 174.700 0.021 0.000 1.037 39 T CA 1.043 63.201 62.100 0.098 0.000 1.146 39 T CB -0.155 68.749 68.868 0.060 0.000 0.865 39 T HN 0.249 nan 8.240 nan 0.000 0.435 40 I N -0.012 120.543 120.570 -0.025 0.000 2.252 40 I HA -0.099 4.062 4.170 -0.015 0.000 0.245 40 I C 2.119 178.133 176.117 -0.172 0.000 1.102 40 I CA 1.259 62.514 61.300 -0.075 0.000 1.385 40 I CB -0.355 37.612 38.000 -0.056 0.000 1.064 40 I HN 0.153 nan 8.210 nan 0.000 0.414 41 F N 1.110 120.801 119.950 -0.431 0.000 2.084 41 F HA -0.257 4.260 4.527 -0.017 0.000 0.296 41 F C 2.311 177.725 175.800 -0.643 0.000 1.111 41 F CA 1.693 59.245 58.000 -0.747 0.000 1.224 41 F CB -0.495 37.612 39.000 -1.488 0.000 0.991 41 F HN -0.046 nan 8.300 nan 0.000 0.471 42 Y N -0.093 120.109 120.300 -0.163 0.000 2.373 42 Y HA -0.158 4.386 4.550 -0.009 0.000 0.293 42 Y C 2.787 178.570 175.900 -0.196 0.000 1.129 42 Y CA 0.865 58.878 58.100 -0.145 0.000 1.226 42 Y CB -0.576 37.920 38.460 0.060 0.000 1.000 42 Y HN 0.180 nan 8.280 nan 0.000 0.549 43 S N -1.341 114.330 115.700 -0.049 0.000 2.461 43 S HA -0.119 4.343 4.470 -0.015 0.000 0.228 43 S C 1.773 176.297 174.600 -0.127 0.000 1.005 43 S CA 1.167 59.327 58.200 -0.068 0.000 0.942 43 S CB -0.718 62.454 63.200 -0.047 0.000 0.776 43 S HN 0.517 nan 8.310 nan 0.000 0.514 44 T N -1.403 113.016 114.554 -0.225 0.000 3.038 44 T HA 0.270 4.611 4.350 -0.015 0.000 0.244 44 T C 1.665 176.186 174.700 -0.298 0.000 1.016 44 T CA 0.585 62.544 62.100 -0.234 0.000 1.098 44 T CB -0.435 68.292 68.868 -0.235 0.000 0.954 44 T HN 0.186 nan 8.240 nan 0.000 0.469 45 V N 1.519 121.118 119.914 -0.524 0.000 2.725 45 V HA 0.156 4.267 4.120 -0.015 0.000 0.247 45 V C 2.271 178.192 176.094 -0.289 0.000 1.058 45 V CA 1.085 63.061 62.300 -0.540 0.000 1.080 45 V CB -0.219 30.860 31.823 -1.240 0.000 0.713 45 V HN 0.403 nan 8.190 nan 0.000 0.465 46 E N 0.029 120.097 120.200 -0.220 0.000 2.498 46 E HA 0.216 4.558 4.350 -0.015 0.000 0.203 46 E C 1.587 178.158 176.600 -0.048 0.000 1.013 46 E CA 0.650 57.011 56.400 -0.065 0.000 0.927 46 E CB 0.599 30.322 29.700 0.039 0.000 1.012 46 E HN 0.559 nan 8.360 nan 0.000 0.482 47 G N 1.899 110.654 108.800 -0.075 0.000 2.249 47 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.273 47 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.273 47 G C -0.022 174.863 174.900 -0.025 0.000 1.036 47 G CA 0.299 45.370 45.100 -0.048 0.000 0.824 47 G HN 0.090 nan 8.290 nan 0.000 0.504 48 L N -0.389 120.814 121.223 -0.034 0.000 2.379 48 L HA 0.578 4.909 4.340 -0.015 0.000 0.269 48 L C 1.366 178.212 176.870 -0.040 0.000 1.084 48 L CA -0.727 54.090 54.840 -0.038 0.000 0.802 48 L CB 0.778 42.775 42.059 -0.102 0.000 1.175 48 L HN 0.228 nan 8.230 nan 0.000 0.448 49 R N 2.408 122.886 120.500 -0.037 0.000 2.643 49 R HA 0.084 4.415 4.340 -0.015 0.000 0.270 49 R C -1.549 174.730 176.300 -0.036 0.000 1.061 49 R CA -1.253 54.830 56.100 -0.028 0.000 1.107 49 R CB -0.019 30.271 30.300 -0.016 0.000 0.999 49 R HN 0.414 nan 8.270 nan 0.000 0.460 50 P HA -0.248 nan 4.420 nan 0.000 0.216 50 P C 1.257 178.558 177.300 0.002 0.000 1.157 50 P CA 1.310 64.406 63.100 -0.007 0.000 0.880 50 P CB 0.016 31.713 31.700 -0.005 0.000 0.791 51 I N -0.689 119.878 120.570 -0.005 0.000 2.208 51 I HA -0.262 3.899 4.170 -0.015 0.000 0.245 51 I C 1.394 177.512 176.117 0.002 0.000 1.097 51 I CA 1.932 63.235 61.300 0.005 0.000 1.363 51 I CB -0.246 37.749 38.000 -0.008 0.000 1.051 51 I HN -0.122 nan 8.210 nan 0.000 0.413 52 D N 1.122 121.476 120.400 -0.078 0.000 2.144 52 D HA -0.103 4.528 4.640 -0.015 0.000 0.200 52 D C 2.224 178.409 176.300 -0.192 0.000 0.978 52 D CA 1.398 55.255 54.000 -0.239 0.000 0.833 52 D CB -0.155 40.355 40.800 -0.483 0.000 0.961 52 D HN 0.509 nan 8.370 nan 0.000 0.470 53 A N 0.721 123.492 122.820 -0.082 0.000 1.898 53 A HA -0.124 4.187 4.320 -0.015 0.000 0.216 53 A C 2.136 179.808 177.584 0.147 0.000 1.181 53 A CA 0.952 53.026 52.037 0.060 0.000 0.620 53 A CB -0.628 18.433 19.000 0.102 0.000 0.819 53 A HN 0.250 nan 8.150 nan 0.000 0.442 54 L N -1.397 119.892 121.223 0.109 0.000 2.027 54 L HA -0.129 4.202 4.340 -0.015 0.000 0.206 54 L C 2.337 179.285 176.870 0.129 0.000 1.074 54 L CA 2.516 57.425 54.840 0.114 0.000 0.745 54 L CB -1.017 41.094 42.059 0.086 0.000 0.898 54 L HN 0.537 nan 8.230 nan 0.000 0.433 55 Y N -0.880 119.429 120.300 0.015 0.000 2.165 55 Y HA -0.349 4.188 4.550 -0.022 0.000 0.286 55 Y C 2.332 178.276 175.900 0.073 0.000 1.155 55 Y CA 2.181 60.306 58.100 0.042 0.000 1.164 55 Y CB -0.555 37.926 38.460 0.035 0.000 0.978 55 Y HN 0.313 nan 8.280 nan 0.000 0.513 56 F N 0.634 120.458 119.950 -0.209 0.000 2.134 56 F HA -0.149 4.369 4.527 -0.015 0.000 0.299 56 F C 2.375 178.061 175.800 -0.191 0.000 1.097 56 F CA 1.850 59.671 58.000 -0.297 0.000 1.264 56 F CB -0.898 37.900 39.000 -0.337 0.000 1.001 56 F HN 0.025 nan 8.300 nan 0.000 0.479 57 S N -0.032 115.556 115.700 -0.186 0.000 2.368 57 S HA -0.167 4.294 4.470 -0.015 0.000 0.225 57 S C 2.235 176.754 174.600 -0.135 0.000 1.030 57 S CA 1.421 59.587 58.200 -0.057 0.000 0.999 57 S CB -0.663 62.685 63.200 0.246 0.000 0.844 57 S HN 0.265 nan 8.310 nan 0.000 0.459 58 V N 1.305 121.138 119.914 -0.135 0.000 2.307 58 V HA -0.112 3.999 4.120 -0.015 0.000 0.245 58 V C 2.288 178.239 176.094 -0.237 0.000 1.045 58 V CA 1.332 63.542 62.300 -0.149 0.000 1.024 58 V CB -0.678 31.101 31.823 -0.075 0.000 0.651 58 V HN 0.335 nan 8.190 nan 0.000 0.449 59 V N -0.082 119.627 119.914 -0.341 0.000 2.594 59 V HA -0.253 3.858 4.120 -0.015 0.000 0.253 59 V C 2.472 178.344 176.094 -0.369 0.000 1.069 59 V CA 2.505 64.572 62.300 -0.388 0.000 1.082 59 V CB -0.812 30.732 31.823 -0.465 0.000 0.680 59 V HN 0.629 nan 8.190 nan 0.000 0.469 60 T N 0.061 114.343 114.554 -0.452 0.000 2.735 60 T HA 0.014 4.355 4.350 -0.015 0.000 0.256 60 T C 1.830 176.378 174.700 -0.253 0.000 1.042 60 T CA 1.149 63.007 62.100 -0.404 0.000 1.147 60 T CB -0.198 68.320 68.868 -0.583 0.000 0.865 60 T HN 0.282 nan 8.240 nan 0.000 0.421 61 L N 1.629 122.703 121.223 -0.249 0.000 2.275 61 L HA -0.042 4.289 4.340 -0.015 0.000 0.215 61 L C 2.678 179.473 176.870 -0.123 0.000 1.119 61 L CA 1.309 56.017 54.840 -0.221 0.000 0.790 61 L CB -0.972 40.907 42.059 -0.300 0.000 0.919 61 L HN 0.458 nan 8.230 nan 0.000 0.443 62 T N -4.861 109.600 114.554 -0.156 0.000 3.129 62 T HA -0.024 4.317 4.350 -0.015 0.000 0.251 62 T C 1.165 175.929 174.700 0.106 0.000 1.117 62 T CA 0.675 62.694 62.100 -0.135 0.000 1.034 62 T CB -0.311 68.438 68.868 -0.198 0.000 0.968 62 T HN 0.468 nan 8.240 nan 0.000 0.526 63 T N -1.516 113.044 114.554 0.010 0.000 5.334 63 T HA -0.249 4.092 4.350 -0.015 0.000 0.288 63 T C 1.011 175.657 174.700 -0.090 0.000 1.733 63 T CA 0.680 62.762 62.100 -0.030 0.000 2.925 63 T CB -2.783 66.092 68.868 0.012 0.000 1.649 63 T HN 0.356 nan 8.240 nan 0.000 1.007 64 V N 1.226 121.037 119.914 -0.172 0.000 2.283 64 V HA 0.281 4.393 4.120 -0.015 0.000 0.243 64 V C 2.582 178.490 176.094 -0.310 0.000 1.039 64 V CA 1.811 63.940 62.300 -0.285 0.000 1.016 64 V CB -1.359 30.173 31.823 -0.484 0.000 0.650 64 V HN 1.934 nan 8.190 nan 0.000 0.449 65 G N -0.595 108.023 108.800 -0.304 0.000 2.372 65 G HA2 -0.315 3.636 3.960 -0.015 0.000 0.297 65 G HA3 -0.315 3.636 3.960 -0.015 0.000 0.297 65 G C 0.175 175.042 174.900 -0.054 0.000 1.005 65 G CA 0.739 45.746 45.100 -0.154 0.000 1.173 65 G HN 0.428 nan 8.290 nan 0.000 0.511 66 Y N -0.279 120.051 120.300 0.049 0.000 2.114 66 Y HA 0.073 4.611 4.550 -0.019 0.000 0.282 66 Y C 2.787 178.734 175.900 0.080 0.000 1.165 66 Y CA 2.007 60.151 58.100 0.074 0.000 1.148 66 Y CB -0.400 38.128 38.460 0.113 0.000 0.972 66 Y HN 1.414 nan 8.280 nan 0.000 0.504 67 G N -0.435 108.535 108.800 0.282 0.000 2.176 67 G HA2 -0.297 3.654 3.960 -0.015 0.000 0.232 67 G HA3 -0.297 3.654 3.960 -0.015 0.000 0.232 67 G C 0.732 175.706 174.900 0.124 0.000 0.986 67 G CA 0.514 45.727 45.100 0.189 0.000 0.643 67 G HN 0.482 nan 8.290 nan 0.000 0.522 68 D N -0.363 120.130 120.400 0.155 0.000 2.350 68 D HA 0.191 4.822 4.640 -0.015 0.000 0.216 68 D C 0.540 176.609 176.300 -0.386 0.000 0.968 68 D CA 0.671 54.622 54.000 -0.082 0.000 0.894 68 D CB -0.094 40.690 40.800 -0.026 0.000 0.909 68 D HN 0.340 nan 8.370 nan 0.000 0.520 69 F N -0.083 119.922 119.950 0.092 0.000 2.591 69 F HA 0.473 5.010 4.527 0.016 0.000 0.309 69 F C -0.309 175.333 175.800 -0.264 0.000 1.098 69 F CA -0.853 57.066 58.000 -0.135 0.000 0.937 69 F CB 2.424 41.321 39.000 -0.171 0.000 1.250 69 F HN -0.073 nan 8.300 nan 0.000 0.447 70 S N 1.728 117.267 115.700 -0.268 0.000 2.558 70 S HA 0.589 5.050 4.470 -0.015 0.000 0.277 70 S C -3.446 171.046 174.600 -0.180 0.000 1.143 70 S CA -1.400 56.683 58.200 -0.194 0.000 0.865 70 S CB 2.074 65.306 63.200 0.053 0.000 1.102 70 S HN 0.308 nan 8.310 nan 0.000 0.454 71 P HA 0.196 nan 4.420 nan 0.000 0.264 71 P C -0.281 177.068 177.300 0.081 0.000 1.193 71 P CA 0.108 63.260 63.100 0.087 0.000 0.763 71 P CB 0.622 32.485 31.700 0.272 0.000 0.810 72 Q N 0.546 120.389 119.800 0.070 0.000 2.396 72 Q HA 0.063 4.394 4.340 -0.015 0.000 0.220 72 Q C 1.070 177.121 176.000 0.086 0.000 0.900 72 Q CA 0.848 56.688 55.803 0.062 0.000 0.925 72 Q CB -0.138 28.622 28.738 0.035 0.000 1.065 72 Q HN 0.629 nan 8.270 nan 0.000 0.535 73 T N -1.248 113.374 114.554 0.113 0.000 2.934 73 T HA 0.241 4.582 4.350 -0.015 0.000 0.283 73 T C 0.584 175.395 174.700 0.186 0.000 1.005 73 T CA -0.617 61.566 62.100 0.138 0.000 1.041 73 T CB 1.388 70.347 68.868 0.152 0.000 1.042 73 T HN -0.211 nan 8.240 nan 0.000 0.505 74 D N 0.166 120.678 120.400 0.186 0.000 2.144 74 D HA -0.046 4.585 4.640 -0.015 0.000 0.200 74 D C 1.452 177.939 176.300 0.312 0.000 0.978 74 D CA 0.955 55.076 54.000 0.202 0.000 0.833 74 D CB -0.329 40.563 40.800 0.152 0.000 0.961 74 D HN 0.675 nan 8.370 nan 0.000 0.470 75 F N 1.369 121.407 119.950 0.146 0.000 2.102 75 F HA -0.156 4.362 4.527 -0.015 0.000 0.298 75 F C 2.294 178.291 175.800 0.329 0.000 1.105 75 F CA 1.249 59.370 58.000 0.202 0.000 1.239 75 F CB 0.057 39.153 39.000 0.160 0.000 0.991 75 F HN -0.002 nan 8.300 nan 0.000 0.474 76 G N 0.278 109.277 108.800 0.331 0.000 2.422 76 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.218 76 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.218 76 G C 1.562 176.688 174.900 0.377 0.000 1.146 76 G CA 0.726 46.045 45.100 0.364 0.000 0.769 76 G HN 0.302 nan 8.290 nan 0.000 0.547 77 K N -0.197 120.382 120.400 0.299 0.000 2.097 77 K HA 0.058 4.369 4.320 -0.015 0.000 0.205 77 K C 2.345 179.084 176.600 0.232 0.000 1.050 77 K CA 0.584 57.023 56.287 0.255 0.000 0.938 77 K CB -0.101 32.517 32.500 0.197 0.000 0.718 77 K HN 0.188 nan 8.250 nan 0.000 0.442 78 I N 0.514 121.231 120.570 0.246 0.000 2.252 78 I HA -0.223 3.938 4.170 -0.015 0.000 0.245 78 I C 2.205 178.417 176.117 0.157 0.000 1.102 78 I CA 1.274 62.701 61.300 0.211 0.000 1.385 78 I CB -0.835 37.327 38.000 0.269 0.000 1.064 78 I HN 0.070 nan 8.210 nan 0.000 0.414 79 F N 2.072 121.991 119.950 -0.051 0.000 2.171 79 F HA -0.213 4.304 4.527 -0.017 0.000 0.300 79 F C 2.535 178.247 175.800 -0.148 0.000 1.090 79 F CA 1.786 59.591 58.000 -0.327 0.000 1.293 79 F CB -0.424 37.903 39.000 -1.122 0.000 1.013 79 F HN -0.030 nan 8.300 nan 0.000 0.486 80 T N 1.561 116.226 114.554 0.185 0.000 2.788 80 T HA -0.186 4.156 4.350 -0.015 0.000 0.268 80 T C 2.108 176.874 174.700 0.110 0.000 1.044 80 T CA 1.906 64.163 62.100 0.262 0.000 1.139 80 T CB -0.454 68.655 68.868 0.403 0.000 0.867 80 T HN 0.292 nan 8.240 nan 0.000 0.454 81 I N 0.658 121.290 120.570 0.104 0.000 2.179 81 I HA -0.161 4.000 4.170 -0.015 0.000 0.242 81 I C 2.260 178.463 176.117 0.144 0.000 1.088 81 I CA 1.338 62.719 61.300 0.136 0.000 1.357 81 I CB -0.387 37.709 38.000 0.160 0.000 1.051 81 I HN 0.210 nan 8.210 nan 0.000 0.409 82 L N -0.795 120.431 121.223 0.004 0.000 2.056 82 L HA -0.246 4.085 4.340 -0.015 0.000 0.207 82 L C 2.654 179.455 176.870 -0.115 0.000 1.078 82 L CA 1.516 56.324 54.840 -0.052 0.000 0.749 82 L CB -0.796 41.161 42.059 -0.170 0.000 0.901 82 L HN 0.238 nan 8.230 nan 0.000 0.433 83 Y N 0.767 120.772 120.300 -0.493 0.000 2.165 83 Y HA -0.293 4.247 4.550 -0.017 0.000 0.286 83 Y C 2.513 178.283 175.900 -0.217 0.000 1.155 83 Y CA 1.529 59.339 58.100 -0.482 0.000 1.164 83 Y CB 0.047 38.135 38.460 -0.621 0.000 0.978 83 Y HN 0.020 nan 8.280 nan 0.000 0.513 84 I N -1.033 119.459 120.570 -0.131 0.000 2.142 84 I HA -0.341 3.820 4.170 -0.015 0.000 0.240 84 I C 1.916 177.882 176.117 -0.251 0.000 1.078 84 I CA 1.417 62.574 61.300 -0.239 0.000 1.343 84 I CB -0.526 37.328 38.000 -0.243 0.000 1.046 84 I HN 0.146 nan 8.210 nan 0.000 0.405 85 F N 0.369 120.247 119.950 -0.120 0.000 2.171 85 F HA -0.205 4.314 4.527 -0.013 0.000 0.300 85 F C 2.288 178.020 175.800 -0.114 0.000 1.090 85 F CA 1.219 59.159 58.000 -0.100 0.000 1.293 85 F CB -0.244 38.709 39.000 -0.078 0.000 1.013 85 F HN 0.003 nan 8.300 nan 0.000 0.486 86 I N -1.154 119.432 120.570 0.027 0.000 2.852 86 I HA 0.013 4.174 4.170 -0.015 0.000 0.264 86 I C 2.515 178.559 176.117 -0.121 0.000 1.179 86 I CA 1.259 62.535 61.300 -0.041 0.000 1.480 86 I CB -1.753 36.209 38.000 -0.063 0.000 1.111 86 I HN 0.118 nan 8.210 nan 0.000 0.441 87 G N 0.381 109.035 108.800 -0.244 0.000 2.656 87 G HA2 0.052 4.004 3.960 -0.015 0.000 0.211 87 G HA3 0.052 4.004 3.960 -0.015 0.000 0.211 87 G C 1.755 176.537 174.900 -0.198 0.000 1.137 87 G CA -0.043 44.867 45.100 -0.317 0.000 0.802 87 G HN 0.199 nan 8.290 nan 0.000 0.527 88 I N 1.550 122.037 120.570 -0.139 0.000 2.179 88 I HA -0.126 4.036 4.170 -0.015 0.000 0.242 88 I C 3.039 179.227 176.117 0.119 0.000 1.088 88 I CA 1.176 62.486 61.300 0.016 0.000 1.357 88 I CB -0.327 37.657 38.000 -0.026 0.000 1.051 88 I HN 0.240 nan 8.210 nan 0.000 0.409 89 G N 1.107 109.932 108.800 0.042 0.000 2.446 89 G HA2 -0.293 3.658 3.960 -0.015 0.000 0.217 89 G HA3 -0.293 3.658 3.960 -0.015 0.000 0.217 89 G C 1.636 176.582 174.900 0.076 0.000 1.168 89 G CA 0.907 46.044 45.100 0.061 0.000 0.771 89 G HN 0.289 nan 8.290 nan 0.000 0.551 90 L N 0.754 121.991 121.223 0.023 0.000 1.994 90 L HA 0.013 4.344 4.340 -0.015 0.000 0.208 90 L C 2.899 179.795 176.870 0.043 0.000 1.071 90 L CA 1.568 56.418 54.840 0.016 0.000 0.745 90 L CB -0.703 41.327 42.059 -0.048 0.000 0.892 90 L HN 0.075 nan 8.230 nan 0.000 0.431 91 V N -0.522 119.382 119.914 -0.017 0.000 2.343 91 V HA -0.293 3.819 4.120 -0.015 0.000 0.247 91 V C 2.333 178.383 176.094 -0.073 0.000 1.051 91 V CA 2.173 64.431 62.300 -0.071 0.000 1.036 91 V CB -0.763 30.931 31.823 -0.215 0.000 0.654 91 V HN 0.391 nan 8.190 nan 0.000 0.451 92 F N 0.908 120.886 119.950 0.047 0.000 2.456 92 F HA 0.105 4.621 4.527 -0.017 0.000 0.298 92 F C 2.265 178.121 175.800 0.093 0.000 1.104 92 F CA 1.084 59.118 58.000 0.057 0.000 1.435 92 F CB -0.822 38.181 39.000 0.005 0.000 1.078 92 F HN 0.186 nan 8.300 nan 0.000 0.546 93 G N -0.557 108.378 108.800 0.225 0.000 2.402 93 G HA2 -0.295 3.656 3.960 -0.015 0.000 0.216 93 G HA3 -0.295 3.656 3.960 -0.015 0.000 0.216 93 G C 1.632 176.667 174.900 0.224 0.000 1.162 93 G CA 0.557 45.772 45.100 0.191 0.000 0.777 93 G HN 0.399 nan 8.290 nan 0.000 0.539 94 F N 1.213 121.203 119.950 0.066 0.000 2.113 94 F HA 0.041 4.559 4.527 -0.016 0.000 0.297 94 F C 2.428 178.295 175.800 0.111 0.000 1.103 94 F CA 1.155 59.193 58.000 0.063 0.000 1.248 94 F CB -0.069 38.919 39.000 -0.021 0.000 0.999 94 F HN 0.074 nan 8.300 nan 0.000 0.475 95 I N -0.079 120.447 120.570 -0.074 0.000 2.208 95 I HA -0.343 3.818 4.170 -0.015 0.000 0.245 95 I C 2.446 178.510 176.117 -0.089 0.000 1.097 95 I CA 1.844 63.043 61.300 -0.169 0.000 1.363 95 I CB -0.726 37.211 38.000 -0.106 0.000 1.051 95 I HN 0.285 nan 8.210 nan 0.000 0.413 96 H N 1.420 120.473 119.070 -0.028 0.000 2.293 96 H HA -0.184 4.363 4.556 -0.015 0.000 0.300 96 H C 2.118 177.426 175.328 -0.034 0.000 1.082 96 H CA 1.879 57.928 56.048 0.001 0.000 1.308 96 H CB 0.119 29.911 29.762 0.050 0.000 1.375 96 H HN -0.056 nan 8.280 nan 0.000 0.495 97 K N 0.125 120.516 120.400 -0.016 0.000 2.097 97 K HA -0.063 4.248 4.320 -0.015 0.000 0.206 97 K C 2.190 178.720 176.600 -0.116 0.000 1.049 97 K CA 1.037 57.311 56.287 -0.021 0.000 0.933 97 K CB -0.692 31.919 32.500 0.185 0.000 0.717 97 K HN 0.281 nan 8.250 nan 0.000 0.442 98 L N 0.377 121.481 121.223 -0.199 0.000 2.017 98 L HA -0.120 4.211 4.340 -0.015 0.000 0.208 98 L C 1.967 178.675 176.870 -0.271 0.000 1.073 98 L CA 2.118 56.799 54.840 -0.266 0.000 0.745 98 L CB -0.887 40.934 42.059 -0.397 0.000 0.894 98 L HN 0.161 nan 8.230 nan 0.000 0.432 99 A N -0.752 121.926 122.820 -0.237 0.000 1.873 99 A HA -0.140 4.171 4.320 -0.015 0.000 0.215 99 A C 2.248 179.699 177.584 -0.222 0.000 1.186 99 A CA 2.502 54.419 52.037 -0.200 0.000 0.616 99 A CB -1.249 17.656 19.000 -0.159 0.000 0.823 99 A HN 0.534 nan 8.150 nan 0.000 0.442 100 V N -2.654 117.081 119.914 -0.298 0.000 2.878 100 V HA -0.000 4.111 4.120 -0.015 0.000 0.250 100 V C 1.277 177.252 176.094 -0.198 0.000 1.075 100 V CA 1.957 64.105 62.300 -0.252 0.000 1.096 100 V CB -0.925 30.701 31.823 -0.329 0.000 0.724 100 V HN 0.558 nan 8.190 nan 0.000 0.467 101 N N -0.366 118.202 118.700 -0.220 0.000 2.254 101 N HA 0.244 4.975 4.740 -0.015 0.000 0.190 101 N C 1.162 176.492 175.510 -0.300 0.000 1.107 101 N CA 0.608 53.533 53.050 -0.208 0.000 0.869 101 N CB 1.309 39.706 38.487 -0.150 0.000 0.983 101 N HN 0.400 nan 8.380 nan 0.000 0.487 102 V N 0.261 119.959 119.914 -0.360 0.000 3.054 102 V HA 0.007 4.119 4.120 -0.015 0.000 0.227 102 V C 1.770 177.716 176.094 -0.247 0.000 1.252 102 V CA 0.446 62.510 62.300 -0.393 0.000 1.279 102 V CB -0.083 31.364 31.823 -0.626 0.000 1.118 102 V HN 0.028 nan 8.190 nan 0.000 0.504 103 Q N 0.033 119.705 119.800 -0.214 0.000 2.046 103 Q HA -0.186 4.145 4.340 -0.015 0.000 0.200 103 Q C 2.222 178.152 176.000 -0.117 0.000 0.975 103 Q CA 1.847 57.564 55.803 -0.143 0.000 0.836 103 Q CB -0.242 28.423 28.738 -0.121 0.000 0.896 103 Q HN 0.453 nan 8.270 nan 0.000 0.428 104 L N 1.317 122.465 121.223 -0.124 0.000 1.989 104 L HA -0.107 4.225 4.340 -0.015 0.000 0.211 104 L C -0.949 175.868 176.870 -0.087 0.000 1.071 104 L CA 2.056 56.838 54.840 -0.096 0.000 0.749 104 L CB -1.238 40.761 42.059 -0.099 0.000 0.890 104 L HN 0.039 nan 8.230 nan 0.000 0.431 105 P HA -0.148 nan 4.420 nan 0.000 0.217 105 P C 2.049 179.302 177.300 -0.078 0.000 1.150 105 P CA 1.759 64.807 63.100 -0.086 0.000 0.832 105 P CB -0.058 31.581 31.700 -0.102 0.000 0.787 106 S N -1.157 114.490 115.700 -0.089 0.000 2.368 106 S HA -0.122 4.339 4.470 -0.015 0.000 0.224 106 S C 1.857 176.423 174.600 -0.057 0.000 1.029 106 S CA 0.978 59.133 58.200 -0.074 0.000 0.988 106 S CB -0.993 62.157 63.200 -0.084 0.000 0.838 106 S HN -0.053 nan 8.310 nan 0.000 0.462 107 I N 1.251 121.787 120.570 -0.057 0.000 2.179 107 I HA -0.180 3.982 4.170 -0.015 0.000 0.242 107 I C 2.241 178.335 176.117 -0.038 0.000 1.088 107 I CA 1.124 62.397 61.300 -0.044 0.000 1.357 107 I CB -0.370 37.603 38.000 -0.044 0.000 1.051 107 I HN 0.314 nan 8.210 nan 0.000 0.409 108 L N 0.425 121.623 121.223 -0.042 0.000 2.042 108 L HA -0.224 4.107 4.340 -0.015 0.000 0.210 108 L C 2.847 179.698 176.870 -0.032 0.000 1.076 108 L CA 1.840 56.659 54.840 -0.035 0.000 0.749 108 L CB -0.754 41.283 42.059 -0.038 0.000 0.893 108 L HN 0.392 nan 8.230 nan 0.000 0.432 109 S N -0.552 115.126 115.700 -0.036 0.000 2.382 109 S HA -0.140 4.321 4.470 -0.015 0.000 0.228 109 S C 1.648 176.232 174.600 -0.027 0.000 1.027 109 S CA 1.130 59.311 58.200 -0.032 0.000 0.991 109 S CB -0.449 62.729 63.200 -0.036 0.000 0.823 109 S HN 0.428 nan 8.310 nan 0.000 0.469 110 N N 1.213 119.896 118.700 -0.028 0.000 2.515 110 N HA 0.205 4.936 4.740 -0.015 0.000 0.185 110 N C 1.098 176.597 175.510 -0.020 0.000 1.109 110 N CA 0.458 53.494 53.050 -0.024 0.000 0.903 110 N CB -0.157 38.316 38.487 -0.025 0.000 0.969 110 N HN 0.474 nan 8.380 nan 0.000 0.450 111 L N 0.234 121.444 121.223 -0.020 0.000 2.640 111 L HA 0.188 4.519 4.340 -0.015 0.000 0.230 111 L C 0.117 176.977 176.870 -0.015 0.000 1.123 111 L CA -0.026 54.804 54.840 -0.017 0.000 0.900 111 L CB 0.537 42.586 42.059 -0.018 0.000 1.146 111 L HN -0.194 nan 8.230 nan 0.000 0.484 112 V N 2.847 122.752 119.914 -0.016 0.000 2.521 112 V HA 0.108 4.220 4.120 -0.015 0.000 0.286 112 V C -1.586 174.500 176.094 -0.012 0.000 1.034 112 V CA -1.046 61.246 62.300 -0.014 0.000 1.045 112 V CB 0.356 32.170 31.823 -0.016 0.000 0.974 112 V HN 0.139 nan 8.190 nan 0.000 0.480 113 P HA 0.508 nan 4.420 nan 0.000 0.284 113 P C -0.659 176.636 177.300 -0.009 0.000 1.253 113 P CA -0.571 62.523 63.100 -0.009 0.000 0.800 113 P CB 1.560 33.256 31.700 -0.008 0.000 0.961 114 R N 0.000 120.495 120.500 -0.008 0.000 2.786 114 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 114 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 114 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535