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 2av5_1_A DATA FIRST_RESID 15 DATA SEQUENCE KKRYIAFKVI SENQFNKDEI KEAIWNACLR TLGELGTAKA KPWLIKFDET DATA SEQUENCE TQTGIIRSDR NHVYDVIFSL TLVSDINGNK AIIKVLGVSG TIKRLKRKFL DATA SEQUENCE SQFGWR 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.575 176.600 -0.041 0.000 0.988 15 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 15 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 16 K N 1.250 121.614 120.400 -0.060 0.000 2.350 16 K HA 0.517 4.837 4.320 -0.000 0.000 0.241 16 K C -0.455 176.011 176.600 -0.223 0.000 0.994 16 K CA -0.830 55.361 56.287 -0.160 0.000 0.839 16 K CB 1.773 34.152 32.500 -0.202 0.000 1.244 16 K HN -0.129 nan 8.250 nan 0.000 0.443 17 R N 0.892 121.167 120.500 -0.374 0.000 2.698 17 R HA 0.404 4.744 4.340 -0.000 0.000 0.275 17 R C -1.178 174.818 176.300 -0.508 0.000 1.001 17 R CA -0.789 55.127 56.100 -0.306 0.000 0.896 17 R CB 1.040 31.238 30.300 -0.170 0.000 1.218 17 R HN 0.549 nan 8.270 nan 0.000 0.462 18 Y N 2.271 122.572 120.300 0.002 0.000 2.364 18 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 18 Y C 0.764 176.639 175.900 -0.040 0.000 0.975 18 Y CA -0.969 57.134 58.100 0.005 0.000 1.089 18 Y CB 1.753 40.227 38.460 0.024 0.000 1.192 18 Y HN 0.437 nan 8.280 nan 0.000 0.454 19 I N 0.419 121.037 120.570 0.080 0.000 2.436 19 I HA 0.955 5.125 4.170 -0.000 0.000 0.289 19 I C -0.738 175.393 176.117 0.024 0.000 1.010 19 I CA -1.057 60.234 61.300 -0.014 0.000 1.098 19 I CB 1.812 39.781 38.000 -0.053 0.000 1.266 19 I HN 0.619 nan 8.210 nan 0.000 0.434 20 A N 6.512 129.262 122.820 -0.116 0.000 2.310 20 A HA 0.821 5.141 4.320 -0.000 0.000 0.299 20 A C -0.749 176.800 177.584 -0.058 0.000 1.147 20 A CA -0.355 51.583 52.037 -0.165 0.000 0.818 20 A CB 0.461 19.278 19.000 -0.306 0.000 1.096 20 A HN 0.838 nan 8.150 nan 0.000 0.495 21 F N 0.236 120.079 119.950 -0.179 0.000 2.626 21 F HA 0.817 5.344 4.527 -0.000 0.000 0.311 21 F C -0.752 174.980 175.800 -0.114 0.000 1.088 21 F CA -1.024 56.906 58.000 -0.116 0.000 0.949 21 F CB 1.726 40.692 39.000 -0.058 0.000 1.322 21 F HN 0.602 nan 8.300 nan 0.000 0.461 22 K N 2.064 122.480 120.400 0.026 0.000 2.375 22 K HA 0.748 5.068 4.320 -0.000 0.000 0.249 22 K C -2.160 174.568 176.600 0.213 0.000 0.942 22 K CA -1.030 55.227 56.287 -0.050 0.000 0.806 22 K CB 2.699 35.152 32.500 -0.078 0.000 1.227 22 K HN 0.883 nan 8.250 nan 0.000 0.430 23 V N 5.166 125.221 119.914 0.235 0.000 2.459 23 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 23 V C -0.983 175.242 176.094 0.218 0.000 1.029 23 V CA -0.827 61.644 62.300 0.284 0.000 0.874 23 V CB 1.341 33.406 31.823 0.402 0.000 0.985 23 V HN 0.650 nan 8.190 nan 0.000 0.438 24 I N 6.417 127.097 120.570 0.182 0.000 2.306 24 I HA 0.578 4.748 4.170 -0.000 0.000 0.288 24 I C 0.233 176.443 176.117 0.154 0.000 1.036 24 I CA 0.396 61.783 61.300 0.144 0.000 1.221 24 I CB 0.283 38.349 38.000 0.110 0.000 1.385 24 I HN 0.770 nan 8.210 nan 0.000 0.472 25 S N 3.836 119.619 115.700 0.139 0.000 2.625 25 S HA 0.366 4.836 4.470 -0.000 0.000 0.271 25 S C 0.695 175.315 174.600 0.034 0.000 1.161 25 S CA -0.347 57.925 58.200 0.120 0.000 0.820 25 S CB 1.855 65.189 63.200 0.223 0.000 1.137 25 S HN 0.570 nan 8.310 nan 0.000 0.470 26 E N 1.404 121.610 120.200 0.009 0.000 2.107 26 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 26 E C 0.645 177.195 176.600 -0.085 0.000 0.982 26 E CA 1.264 57.651 56.400 -0.022 0.000 0.809 26 E CB 0.064 29.759 29.700 -0.009 0.000 0.756 26 E HN 0.655 nan 8.360 nan 0.000 0.459 27 N N -0.397 118.187 118.700 -0.192 0.000 2.545 27 N HA 0.141 4.881 4.740 -0.000 0.000 0.289 27 N C -0.514 174.684 175.510 -0.520 0.000 1.279 27 N CA -0.712 52.160 53.050 -0.298 0.000 0.824 27 N CB 0.649 38.966 38.487 -0.283 0.000 1.395 27 N HN -0.207 nan 8.380 nan 0.000 0.526 28 Q N -0.345 119.220 119.800 -0.391 0.000 2.368 28 Q HA 0.422 4.762 4.340 -0.000 0.000 0.237 28 Q C -0.919 174.803 176.000 -0.463 0.000 0.987 28 Q CA 0.196 55.821 55.803 -0.298 0.000 0.896 28 Q CB 0.390 29.071 28.738 -0.095 0.000 1.241 28 Q HN 0.536 nan 8.270 nan 0.000 0.485 29 F N 0.597 120.644 119.950 0.161 0.000 2.613 29 F HA 0.296 4.823 4.527 0.000 0.000 0.310 29 F C 0.349 176.291 175.800 0.237 0.000 1.085 29 F CA -1.181 56.908 58.000 0.147 0.000 0.945 29 F CB 1.379 40.445 39.000 0.110 0.000 1.298 29 F HN 0.451 nan 8.300 nan 0.000 0.455 30 N N 1.347 120.257 118.700 0.350 0.000 2.443 30 N HA 0.315 5.055 4.740 -0.000 0.000 0.293 30 N C 0.330 175.920 175.510 0.134 0.000 1.159 30 N CA -0.611 52.604 53.050 0.275 0.000 0.904 30 N CB 1.882 40.465 38.487 0.161 0.000 1.214 30 N HN 0.573 nan 8.380 nan 0.000 0.513 31 K N 0.618 121.148 120.400 0.217 0.000 2.066 31 K HA -0.277 4.043 4.320 -0.000 0.000 0.221 31 K C 0.818 177.365 176.600 -0.087 0.000 1.056 31 K CA 2.817 59.153 56.287 0.081 0.000 0.950 31 K CB -0.313 32.264 32.500 0.128 0.000 0.726 31 K HN 0.596 nan 8.250 nan 0.000 0.456 32 D N 0.022 120.401 120.400 -0.035 0.000 2.133 32 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 32 D C 1.845 178.090 176.300 -0.090 0.000 0.997 32 D CA 1.366 55.330 54.000 -0.060 0.000 0.840 32 D CB 0.004 40.790 40.800 -0.024 0.000 0.947 32 D HN 0.333 nan 8.370 nan 0.000 0.452 33 E N -0.153 119.998 120.200 -0.081 0.000 2.015 33 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 33 E C 2.300 178.758 176.600 -0.236 0.000 0.991 33 E CA 0.983 57.313 56.400 -0.116 0.000 0.802 33 E CB -0.156 29.521 29.700 -0.038 0.000 0.759 33 E HN 0.438 nan 8.360 nan 0.000 0.447 34 I N 0.028 120.386 120.570 -0.354 0.000 2.493 34 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 34 I C 2.161 178.089 176.117 -0.316 0.000 1.160 34 I CA 1.462 62.501 61.300 -0.435 0.000 1.445 34 I CB -0.203 37.403 38.000 -0.656 0.000 1.086 34 I HN -0.087 nan 8.210 nan 0.000 0.433 35 K N 1.211 121.451 120.400 -0.266 0.000 2.002 35 K HA -0.289 4.031 4.320 -0.000 0.000 0.209 35 K C 2.273 178.817 176.600 -0.094 0.000 1.048 35 K CA 2.058 58.235 56.287 -0.184 0.000 0.930 35 K CB -0.297 32.092 32.500 -0.186 0.000 0.714 35 K HN 0.635 nan 8.250 nan 0.000 0.438 36 E N -0.038 120.108 120.200 -0.090 0.000 2.051 36 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 36 E C 1.846 178.452 176.600 0.010 0.000 0.991 36 E CA 1.194 57.584 56.400 -0.017 0.000 0.799 36 E CB -0.212 29.466 29.700 -0.038 0.000 0.748 36 E HN 0.432 nan 8.360 nan 0.000 0.449 37 A N 1.377 124.143 122.820 -0.091 0.000 1.873 37 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 37 A C 2.232 179.761 177.584 -0.092 0.000 1.193 37 A CA 1.837 53.802 52.037 -0.119 0.000 0.629 37 A CB -0.914 17.949 19.000 -0.227 0.000 0.826 37 A HN 0.407 nan 8.150 nan 0.000 0.447 38 I N -2.894 117.606 120.570 -0.115 0.000 2.315 38 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 38 I C 2.418 178.537 176.117 0.004 0.000 1.125 38 I CA 1.495 62.730 61.300 -0.108 0.000 1.392 38 I CB -0.273 37.647 38.000 -0.134 0.000 1.065 38 I HN 0.610 nan 8.210 nan 0.000 0.424 39 W N 1.872 123.113 121.300 -0.099 0.000 2.413 39 W HA -0.125 4.535 4.660 -0.000 0.000 0.315 39 W C 2.591 179.079 176.519 -0.052 0.000 1.186 39 W CA 1.201 58.516 57.345 -0.050 0.000 1.326 39 W CB -0.613 28.834 29.460 -0.021 0.000 1.153 39 W HN 0.081 nan 8.180 nan 0.000 0.489 40 N N 0.281 119.038 118.700 0.095 0.000 2.132 40 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 40 N C 1.592 177.048 175.510 -0.090 0.000 1.015 40 N CA 2.005 55.050 53.050 -0.007 0.000 0.864 40 N CB -1.008 37.487 38.487 0.014 0.000 1.006 40 N HN 0.189 nan 8.380 nan 0.000 0.430 41 A N 1.046 123.808 122.820 -0.097 0.000 1.865 41 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 41 A C 2.711 180.216 177.584 -0.133 0.000 1.191 41 A CA 1.490 53.462 52.037 -0.110 0.000 0.623 41 A CB -1.001 17.927 19.000 -0.120 0.000 0.826 41 A HN 0.469 nan 8.150 nan 0.000 0.444 42 C N -0.672 118.508 119.300 -0.200 0.000 2.435 42 C HA 0.014 4.474 4.460 -0.000 0.000 0.279 42 C C 2.543 177.366 174.990 -0.279 0.000 1.321 42 C CA 0.498 59.372 59.018 -0.240 0.000 1.752 42 C CB -1.240 26.301 27.740 -0.331 0.000 1.959 42 C HN 0.541 nan 8.230 nan 0.000 0.500 43 L N 0.971 121.992 121.223 -0.338 0.000 2.005 43 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 43 L C 2.753 179.527 176.870 -0.160 0.000 1.072 43 L CA 1.823 56.487 54.840 -0.293 0.000 0.744 43 L CB -1.300 40.597 42.059 -0.271 0.000 0.895 43 L HN 0.389 nan 8.230 nan 0.000 0.433 44 R N -1.070 119.362 120.500 -0.114 0.000 2.073 44 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 44 R C 2.133 178.405 176.300 -0.048 0.000 1.134 44 R CA 1.919 57.980 56.100 -0.066 0.000 0.952 44 R CB -0.489 29.782 30.300 -0.048 0.000 0.850 44 R HN 0.363 nan 8.270 nan 0.000 0.433 45 T N 1.125 115.656 114.554 -0.039 0.000 2.851 45 T HA 0.045 4.395 4.350 -0.000 0.000 0.262 45 T C 1.779 176.466 174.700 -0.022 0.000 1.043 45 T CA 0.860 62.969 62.100 0.016 0.000 1.140 45 T CB 0.079 69.003 68.868 0.094 0.000 0.872 45 T HN 0.112 nan 8.240 nan 0.000 0.446 46 L N 0.164 121.341 121.223 -0.076 0.000 2.554 46 L HA 0.361 4.701 4.340 -0.000 0.000 0.225 46 L C 1.325 178.119 176.870 -0.127 0.000 1.104 46 L CA -0.177 54.598 54.840 -0.109 0.000 0.866 46 L CB -0.558 41.415 42.059 -0.142 0.000 1.047 46 L HN 0.428 nan 8.230 nan 0.000 0.468 47 G N 0.721 109.443 108.800 -0.130 0.000 2.814 47 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.677 47 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.677 47 G C 0.272 175.078 174.900 -0.157 0.000 1.429 47 G CA -0.049 44.978 45.100 -0.122 0.000 0.868 47 G HN 0.263 nan 8.290 nan 0.000 0.553 48 E N -0.578 119.545 120.200 -0.128 0.000 2.085 48 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 48 E C 2.652 179.182 176.600 -0.117 0.000 0.994 48 E CA 1.351 57.675 56.400 -0.127 0.000 0.801 48 E CB 0.002 29.662 29.700 -0.067 0.000 0.743 48 E HN 0.456 nan 8.360 nan 0.000 0.453 49 L N 0.160 121.325 121.223 -0.098 0.000 1.994 49 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 49 L C 2.416 179.206 176.870 -0.134 0.000 1.071 49 L CA 1.628 56.413 54.840 -0.093 0.000 0.745 49 L CB -0.651 41.364 42.059 -0.073 0.000 0.892 49 L HN 0.229 nan 8.230 nan 0.000 0.431 50 G N -1.251 107.457 108.800 -0.154 0.000 2.446 50 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 50 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 50 G C 1.429 176.176 174.900 -0.254 0.000 1.168 50 G CA 1.329 46.304 45.100 -0.208 0.000 0.771 50 G HN 0.392 nan 8.290 nan 0.000 0.551 51 T N 1.720 116.130 114.554 -0.239 0.000 2.720 51 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 51 T C 2.799 177.387 174.700 -0.188 0.000 1.037 51 T CA 1.553 63.491 62.100 -0.270 0.000 1.144 51 T CB -0.405 68.214 68.868 -0.416 0.000 0.864 51 T HN 0.400 nan 8.240 nan 0.000 0.444 52 A N 1.896 124.628 122.820 -0.147 0.000 1.940 52 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 52 A C 2.249 179.770 177.584 -0.106 0.000 1.176 52 A CA 1.694 53.680 52.037 -0.086 0.000 0.631 52 A CB -0.409 18.552 19.000 -0.065 0.000 0.814 52 A HN 0.529 nan 8.150 nan 0.000 0.446 53 K N -0.357 119.931 120.400 -0.185 0.000 2.062 53 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 53 K C 2.283 178.730 176.600 -0.257 0.000 1.051 53 K CA 0.981 57.133 56.287 -0.225 0.000 0.941 53 K CB -0.303 31.980 32.500 -0.363 0.000 0.719 53 K HN 0.382 nan 8.250 nan 0.000 0.440 54 A N 1.804 124.399 122.820 -0.376 0.000 1.969 54 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 54 A C 0.253 177.813 177.584 -0.039 0.000 1.169 54 A CA 0.966 52.889 52.037 -0.190 0.000 0.635 54 A CB -0.437 18.450 19.000 -0.188 0.000 0.810 54 A HN 0.339 nan 8.150 nan 0.000 0.445 55 K N -1.526 118.852 120.400 -0.036 0.000 3.689 55 K HA -0.132 4.188 4.320 -0.000 0.000 0.276 55 K C -2.736 173.919 176.600 0.092 0.000 0.932 55 K CA 0.464 56.767 56.287 0.027 0.000 0.758 55 K CB -1.751 30.751 32.500 0.003 0.000 1.500 55 K HN 0.377 nan 8.250 nan 0.000 0.448 56 P HA 0.110 nan 4.420 nan 0.000 0.282 56 P C -0.790 176.780 177.300 0.450 0.000 1.262 56 P CA -0.119 63.104 63.100 0.205 0.000 0.773 56 P CB 0.513 32.285 31.700 0.120 0.000 0.879 57 W N 5.378 126.731 121.300 0.088 0.000 2.739 57 W HA 0.421 5.082 4.660 0.000 0.000 0.331 57 W C -1.297 175.294 176.519 0.120 0.000 1.049 57 W CA -1.162 56.247 57.345 0.107 0.000 1.234 57 W CB 1.786 31.302 29.460 0.093 0.000 1.404 57 W HN 0.151 nan 8.180 nan 0.000 0.477 58 L N 8.651 129.643 121.223 -0.386 0.000 2.328 58 L HA 0.097 4.437 4.340 -0.000 0.000 0.280 58 L C 1.371 177.995 176.870 -0.410 0.000 1.111 58 L CA -0.065 54.600 54.840 -0.291 0.000 0.909 58 L CB 0.220 42.098 42.059 -0.303 0.000 1.277 58 L HN 0.662 nan 8.230 nan 0.000 0.433 59 I N 1.178 121.686 120.570 -0.102 0.000 2.252 59 I HA -0.025 4.145 4.170 -0.000 0.000 0.245 59 I C 0.627 176.770 176.117 0.042 0.000 1.102 59 I CA 0.954 62.247 61.300 -0.012 0.000 1.385 59 I CB -0.073 38.039 38.000 0.187 0.000 1.064 59 I HN 0.483 nan 8.210 nan 0.000 0.414 60 K N 0.216 120.703 120.400 0.145 0.000 2.542 60 K HA 0.404 4.724 4.320 -0.000 0.000 0.259 60 K C -2.149 174.664 176.600 0.355 0.000 0.932 60 K CA -0.667 55.751 56.287 0.219 0.000 0.820 60 K CB 2.655 35.320 32.500 0.275 0.000 1.345 60 K HN 0.099 nan 8.250 nan 0.000 0.432 61 F N 3.455 123.479 119.950 0.123 0.000 2.612 61 F HA 0.246 4.773 4.527 -0.000 0.000 0.332 61 F C -0.900 174.943 175.800 0.070 0.000 1.167 61 F CA -0.768 57.304 58.000 0.119 0.000 0.970 61 F CB 1.291 40.356 39.000 0.108 0.000 1.234 61 F HN 0.495 nan 8.300 nan 0.000 0.453 62 D N 5.425 125.554 120.400 -0.452 0.000 2.383 62 D HA 0.047 4.687 4.640 -0.000 0.000 0.245 62 D C 1.061 176.914 176.300 -0.745 0.000 1.263 62 D CA 0.483 54.175 54.000 -0.513 0.000 0.936 62 D CB 0.665 41.239 40.800 -0.377 0.000 1.053 62 D HN 0.736 nan 8.370 nan 0.000 0.507 63 E N 1.448 121.344 120.200 -0.505 0.000 2.219 63 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 63 E C 1.399 177.889 176.600 -0.183 0.000 0.998 63 E CA 1.013 57.250 56.400 -0.270 0.000 0.818 63 E CB 0.184 29.885 29.700 0.001 0.000 0.741 63 E HN 0.446 nan 8.360 nan 0.000 0.477 64 T N -0.013 114.428 114.554 -0.189 0.000 2.770 64 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 64 T C 1.994 176.641 174.700 -0.089 0.000 1.039 64 T CA 1.736 63.769 62.100 -0.113 0.000 1.142 64 T CB -0.069 68.735 68.868 -0.107 0.000 0.868 64 T HN 0.312 nan 8.240 nan 0.000 0.435 65 T N -0.605 113.877 114.554 -0.119 0.000 3.163 65 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 65 T C 0.272 174.903 174.700 -0.115 0.000 1.056 65 T CA -0.153 61.922 62.100 -0.041 0.000 0.947 65 T CB -0.148 68.761 68.868 0.068 0.000 1.016 65 T HN 0.342 nan 8.240 nan 0.000 0.554 66 Q N 1.109 120.785 119.800 -0.206 0.000 2.423 66 Q HA -0.129 4.211 4.340 -0.000 0.000 0.332 66 Q C -0.532 175.344 176.000 -0.205 0.000 1.355 66 Q CA 0.999 56.721 55.803 -0.135 0.000 0.947 66 Q CB -2.481 26.329 28.738 0.121 0.000 1.189 66 Q HN 0.672 nan 8.270 nan 0.000 0.418 67 T N -1.364 112.911 114.554 -0.466 0.000 2.906 67 T HA 0.878 5.228 4.350 -0.000 0.000 0.295 67 T C 0.287 174.665 174.700 -0.538 0.000 1.075 67 T CA -0.072 61.701 62.100 -0.545 0.000 1.005 67 T CB 2.342 70.913 68.868 -0.494 0.000 1.136 67 T HN 0.459 nan 8.240 nan 0.000 0.498 68 G N 0.444 108.703 108.800 -0.902 0.000 2.506 68 G HA2 0.652 4.612 3.960 -0.000 0.000 0.292 68 G HA3 0.652 4.612 3.960 -0.000 0.000 0.292 68 G C -2.078 172.537 174.900 -0.475 0.000 1.425 68 G CA -0.696 44.089 45.100 -0.526 0.000 0.788 68 G HN 0.736 nan 8.290 nan 0.000 0.490 69 I N 0.141 120.734 120.570 0.039 0.000 2.608 69 I HA 0.568 4.738 4.170 -0.000 0.000 0.295 69 I C -0.630 175.668 176.117 0.302 0.000 1.049 69 I CA -0.890 60.491 61.300 0.135 0.000 1.063 69 I CB 2.359 40.383 38.000 0.039 0.000 1.248 69 I HN 0.231 nan 8.210 nan 0.000 0.424 70 I N 4.299 125.037 120.570 0.279 0.000 2.608 70 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 70 I C -0.423 175.802 176.117 0.180 0.000 1.049 70 I CA -0.706 60.715 61.300 0.202 0.000 1.063 70 I CB 2.542 40.601 38.000 0.098 0.000 1.248 70 I HN 0.551 nan 8.210 nan 0.000 0.424 71 R N 3.674 124.274 120.500 0.166 0.000 2.664 71 R HA 0.769 5.109 4.340 -0.000 0.000 0.286 71 R C -0.952 175.343 176.300 -0.008 0.000 0.967 71 R CA -0.222 55.870 56.100 -0.014 0.000 0.933 71 R CB 1.847 32.190 30.300 0.072 0.000 1.146 71 R HN 0.809 nan 8.270 nan 0.000 0.468 72 S N 1.691 117.318 115.700 -0.121 0.000 2.588 72 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 72 S C -1.273 173.283 174.600 -0.075 0.000 1.157 72 S CA -1.102 57.067 58.200 -0.051 0.000 0.824 72 S CB 1.417 64.596 63.200 -0.034 0.000 1.126 72 S HN 0.725 nan 8.310 nan 0.000 0.464 73 D N 0.568 120.965 120.400 -0.004 0.000 2.488 73 D HA 0.020 4.660 4.640 -0.000 0.000 0.238 73 D C 1.279 177.558 176.300 -0.036 0.000 1.138 73 D CA 0.075 54.081 54.000 0.011 0.000 0.873 73 D CB 0.661 41.541 40.800 0.133 0.000 1.183 73 D HN 0.667 nan 8.370 nan 0.000 0.458 74 R N 3.036 123.496 120.500 -0.067 0.000 2.139 74 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 74 R C 0.852 177.081 176.300 -0.119 0.000 1.145 74 R CA 1.136 57.181 56.100 -0.090 0.000 0.976 74 R CB 0.084 30.344 30.300 -0.066 0.000 0.866 74 R HN 0.484 nan 8.270 nan 0.000 0.449 75 N N -0.455 118.142 118.700 -0.171 0.000 2.322 75 N HA -0.027 4.713 4.740 -0.000 0.000 0.194 75 N C -0.104 175.085 175.510 -0.534 0.000 1.126 75 N CA 0.439 53.296 53.050 -0.321 0.000 0.845 75 N CB 0.533 38.786 38.487 -0.389 0.000 0.976 75 N HN 0.337 nan 8.380 nan 0.000 0.475 76 H N -0.734 118.302 119.070 -0.057 0.000 2.885 76 H HA 0.216 4.772 4.556 -0.000 0.000 0.254 76 H C 1.614 176.888 175.328 -0.089 0.000 1.185 76 H CA -0.174 55.842 56.048 -0.054 0.000 1.029 76 H CB 0.556 30.287 29.762 -0.052 0.000 1.743 76 H HN -0.110 nan 8.280 nan 0.000 0.632 77 V N 0.333 120.182 119.914 -0.107 0.000 2.252 77 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 77 V C 1.772 177.709 176.094 -0.263 0.000 1.056 77 V CA 1.916 64.062 62.300 -0.256 0.000 1.022 77 V CB -0.619 30.915 31.823 -0.482 0.000 0.641 77 V HN 0.383 nan 8.190 nan 0.000 0.445 78 Y N 0.198 120.515 120.300 0.028 0.000 2.639 78 Y HA -0.088 4.462 4.550 -0.000 0.000 0.297 78 Y C 2.255 178.207 175.900 0.087 0.000 1.151 78 Y CA 0.722 58.852 58.100 0.050 0.000 1.335 78 Y CB -0.513 37.967 38.460 0.033 0.000 0.994 78 Y HN 0.380 nan 8.280 nan 0.000 0.548 79 D N -1.232 119.265 120.400 0.162 0.000 2.240 79 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 79 D C 2.220 178.590 176.300 0.116 0.000 0.963 79 D CA 0.790 54.870 54.000 0.132 0.000 0.863 79 D CB 0.067 40.925 40.800 0.097 0.000 0.973 79 D HN 0.187 nan 8.370 nan 0.000 0.501 80 V N 1.388 121.335 119.914 0.054 0.000 2.453 80 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 80 V C 2.493 178.592 176.094 0.009 0.000 1.048 80 V CA 0.844 63.145 62.300 0.002 0.000 1.049 80 V CB -0.165 31.638 31.823 -0.033 0.000 0.672 80 V HN 0.129 nan 8.190 nan 0.000 0.457 81 I N -0.621 119.975 120.570 0.042 0.000 2.133 81 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 81 I C 2.344 178.510 176.117 0.081 0.000 1.074 81 I CA 1.964 63.294 61.300 0.050 0.000 1.342 81 I CB -0.415 37.654 38.000 0.114 0.000 1.053 81 I HN 0.299 nan 8.210 nan 0.000 0.404 82 F N 1.489 121.456 119.950 0.029 0.000 2.147 82 F HA -0.338 4.189 4.527 0.000 0.000 0.301 82 F C 2.613 178.400 175.800 -0.023 0.000 1.084 82 F CA 2.063 60.071 58.000 0.013 0.000 1.268 82 F CB -0.164 38.851 39.000 0.024 0.000 1.009 82 F HN -0.024 nan 8.300 nan 0.000 0.486 83 S N 0.514 116.302 115.700 0.147 0.000 2.371 83 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 83 S C 1.998 176.546 174.600 -0.087 0.000 1.029 83 S CA 1.273 59.493 58.200 0.033 0.000 0.978 83 S CB -0.413 62.797 63.200 0.017 0.000 0.833 83 S HN 0.365 nan 8.310 nan 0.000 0.466 84 L N 1.153 122.315 121.223 -0.102 0.000 2.141 84 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 84 L C 2.552 179.336 176.870 -0.143 0.000 1.094 84 L CA 1.062 55.813 54.840 -0.148 0.000 0.763 84 L CB -1.157 40.794 42.059 -0.181 0.000 0.908 84 L HN 0.288 nan 8.230 nan 0.000 0.437 85 T N 0.227 114.689 114.554 -0.154 0.000 2.788 85 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 85 T C 1.696 176.286 174.700 -0.184 0.000 1.044 85 T CA 0.834 62.835 62.100 -0.165 0.000 1.139 85 T CB -0.079 68.664 68.868 -0.208 0.000 0.867 85 T HN 0.037 nan 8.240 nan 0.000 0.454 86 L N 1.483 122.569 121.223 -0.229 0.000 2.622 86 L HA 0.117 4.457 4.340 -0.000 0.000 0.233 86 L C 0.623 177.422 176.870 -0.119 0.000 1.156 86 L CA 0.395 55.123 54.840 -0.186 0.000 0.866 86 L CB -1.378 40.566 42.059 -0.192 0.000 0.980 86 L HN 0.124 nan 8.230 nan 0.000 0.448 87 V N 0.067 119.913 119.914 -0.113 0.000 2.409 87 V HA -0.032 4.088 4.120 -0.000 0.000 0.270 87 V C 1.711 177.764 176.094 -0.069 0.000 1.019 87 V CA 0.579 62.822 62.300 -0.095 0.000 1.066 87 V CB 0.445 32.199 31.823 -0.115 0.000 1.021 87 V HN 0.390 nan 8.190 nan 0.000 0.476 88 S N 4.050 119.718 115.700 -0.054 0.000 2.329 88 S HA -0.051 4.419 4.470 -0.000 0.000 0.215 88 S C 0.652 175.243 174.600 -0.015 0.000 1.031 88 S CA 1.275 59.456 58.200 -0.031 0.000 0.985 88 S CB 0.107 63.291 63.200 -0.026 0.000 0.917 88 S HN 1.023 nan 8.310 nan 0.000 0.441 89 D N -0.991 119.395 120.400 -0.022 0.000 2.531 89 D HA 0.489 5.129 4.640 -0.000 0.000 0.244 89 D C -0.895 175.371 176.300 -0.057 0.000 1.090 89 D CA -0.847 53.149 54.000 -0.005 0.000 0.989 89 D CB 1.179 41.989 40.800 0.017 0.000 1.433 89 D HN 0.170 nan 8.370 nan 0.000 0.492 90 I N 1.824 122.345 120.570 -0.080 0.000 2.540 90 I HA 0.366 4.536 4.170 -0.000 0.000 0.280 90 I C -0.887 175.134 176.117 -0.160 0.000 1.083 90 I CA -0.216 60.952 61.300 -0.220 0.000 1.080 90 I CB 0.135 37.848 38.000 -0.478 0.000 1.205 90 I HN 0.734 nan 8.210 nan 0.000 0.459 91 N N 5.272 123.929 118.700 -0.072 0.000 2.862 91 N HA -0.150 4.590 4.740 -0.000 0.000 0.246 91 N C 0.996 176.544 175.510 0.065 0.000 1.111 91 N CA 1.279 54.333 53.050 0.006 0.000 0.688 91 N CB -0.963 37.545 38.487 0.036 0.000 1.018 91 N HN 1.279 nan 8.380 nan 0.000 0.556 92 G N -1.114 107.714 108.800 0.046 0.000 2.304 92 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.252 92 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.252 92 G C 0.070 175.019 174.900 0.082 0.000 1.014 92 G CA 0.568 45.701 45.100 0.055 0.000 0.619 92 G HN 0.562 nan 8.290 nan 0.000 0.525 93 N N 0.988 119.774 118.700 0.143 0.000 2.414 93 N HA 0.468 5.208 4.740 -0.000 0.000 0.256 93 N C 0.009 175.634 175.510 0.190 0.000 1.029 93 N CA -0.305 52.854 53.050 0.183 0.000 0.948 93 N CB 1.390 40.047 38.487 0.284 0.000 1.102 93 N HN 0.429 nan 8.380 nan 0.000 0.496 94 K N 1.844 122.316 120.400 0.121 0.000 2.484 94 K HA 0.338 4.658 4.320 -0.000 0.000 0.280 94 K C -0.825 175.863 176.600 0.147 0.000 1.013 94 K CA 0.158 56.505 56.287 0.100 0.000 1.029 94 K CB 0.183 32.722 32.500 0.065 0.000 0.902 94 K HN 0.667 nan 8.250 nan 0.000 0.481 95 A N 3.870 126.768 122.820 0.129 0.000 2.599 95 A HA 0.506 4.826 4.320 -0.000 0.000 0.294 95 A C -1.587 176.050 177.584 0.087 0.000 1.055 95 A CA -0.904 51.232 52.037 0.165 0.000 0.683 95 A CB 0.658 19.861 19.000 0.339 0.000 1.278 95 A HN 0.718 nan 8.150 nan 0.000 0.412 96 I N -0.282 120.342 120.570 0.091 0.000 2.785 96 I HA 0.869 5.039 4.170 -0.000 0.000 0.302 96 I C -0.727 175.434 176.117 0.072 0.000 1.069 96 I CA -0.874 60.454 61.300 0.048 0.000 1.045 96 I CB 2.043 40.064 38.000 0.036 0.000 1.236 96 I HN 0.899 nan 8.210 nan 0.000 0.429 97 I N 4.492 125.085 120.570 0.037 0.000 2.447 97 I HA 0.599 4.769 4.170 -0.000 0.000 0.287 97 I C -1.378 174.774 176.117 0.058 0.000 1.023 97 I CA -0.546 60.801 61.300 0.078 0.000 1.083 97 I CB 1.355 39.359 38.000 0.006 0.000 1.245 97 I HN 0.946 nan 8.210 nan 0.000 0.434 98 K N 7.343 127.809 120.400 0.109 0.000 2.316 98 K HA 0.628 4.948 4.320 -0.000 0.000 0.251 98 K C -0.864 175.799 176.600 0.105 0.000 0.934 98 K CA -0.816 55.518 56.287 0.078 0.000 0.802 98 K CB 2.281 34.821 32.500 0.067 0.000 1.171 98 K HN 0.511 nan 8.250 nan 0.000 0.426 99 V N 1.944 121.896 119.914 0.064 0.000 2.715 99 V HA 0.144 4.264 4.120 -0.000 0.000 0.299 99 V C 0.754 176.846 176.094 -0.003 0.000 1.054 99 V CA -0.323 62.002 62.300 0.042 0.000 1.077 99 V CB 0.352 32.176 31.823 0.002 0.000 0.972 99 V HN 0.921 nan 8.190 nan 0.000 0.484 100 L N 3.301 124.473 121.223 -0.085 0.000 2.463 100 L HA 0.638 4.978 4.340 -0.000 0.000 0.219 100 L C 1.141 177.739 176.870 -0.454 0.000 1.088 100 L CA 0.791 55.560 54.840 -0.119 0.000 0.849 100 L CB -0.080 41.950 42.059 -0.049 0.000 1.012 100 L HN 1.078 nan 8.230 nan 0.000 0.468 101 G N 0.094 108.503 108.800 -0.652 0.000 2.358 101 G HA2 0.330 4.290 3.960 -0.000 0.000 0.303 101 G HA3 0.330 4.290 3.960 -0.000 0.000 0.303 101 G C -1.487 173.034 174.900 -0.633 0.000 1.537 101 G CA -0.210 44.361 45.100 -0.883 0.000 0.928 101 G HN -0.103 nan 8.290 nan 0.000 0.656 102 V N -1.701 118.031 119.914 -0.303 0.000 2.966 102 V HA 0.996 5.116 4.120 -0.000 0.000 0.317 102 V C 0.277 176.370 176.094 -0.002 0.000 1.070 102 V CA -0.010 62.206 62.300 -0.141 0.000 1.008 102 V CB 1.609 33.355 31.823 -0.129 0.000 1.070 102 V HN 2.116 nan 8.190 nan 0.000 0.457 103 S N 0.576 116.317 115.700 0.067 0.000 2.578 103 S HA 0.614 5.084 4.470 -0.000 0.000 0.272 103 S C 0.648 175.352 174.600 0.174 0.000 1.145 103 S CA 0.095 58.385 58.200 0.150 0.000 0.835 103 S CB 1.146 64.478 63.200 0.221 0.000 1.104 103 S HN 1.648 nan 8.310 nan 0.000 0.458 104 G N 1.665 110.559 108.800 0.156 0.000 2.524 104 G HA2 0.103 4.063 3.960 -0.000 0.000 0.215 104 G HA3 0.103 4.063 3.960 -0.000 0.000 0.215 104 G C 0.764 175.827 174.900 0.272 0.000 1.239 104 G CA 1.594 46.792 45.100 0.164 0.000 0.798 104 G HN 1.237 nan 8.290 nan 0.000 0.557 105 T N -2.128 112.540 114.554 0.190 0.000 2.936 105 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 105 T C 1.417 176.099 174.700 -0.028 0.000 1.003 105 T CA -0.753 61.417 62.100 0.116 0.000 1.005 105 T CB 1.851 70.753 68.868 0.056 0.000 1.097 105 T HN 0.016 nan 8.240 nan 0.000 0.532 106 I N 0.348 120.744 120.570 -0.292 0.000 2.286 106 I HA -0.044 4.126 4.170 -0.000 0.000 0.245 106 I C 2.821 178.879 176.117 -0.098 0.000 1.104 106 I CA 0.783 61.884 61.300 -0.333 0.000 1.397 106 I CB -0.326 37.404 38.000 -0.450 0.000 1.072 106 I HN 0.694 nan 8.210 nan 0.000 0.417 107 K N 1.379 121.747 120.400 -0.054 0.000 2.063 107 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 107 K C 2.278 178.891 176.600 0.021 0.000 1.048 107 K CA 1.467 57.754 56.287 0.001 0.000 0.928 107 K CB -0.272 32.232 32.500 0.006 0.000 0.713 107 K HN 0.075 nan 8.250 nan 0.000 0.442 108 R N 1.181 121.698 120.500 0.028 0.000 2.096 108 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 108 R C 2.214 178.569 176.300 0.091 0.000 1.127 108 R CA 0.763 56.894 56.100 0.052 0.000 0.968 108 R CB -0.735 29.606 30.300 0.067 0.000 0.861 108 R HN 0.322 nan 8.270 nan 0.000 0.440 109 L N 0.869 122.160 121.223 0.113 0.000 2.068 109 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 109 L C 1.967 178.942 176.870 0.175 0.000 1.076 109 L CA 1.686 56.653 54.840 0.212 0.000 0.753 109 L CB -0.682 41.457 42.059 0.133 0.000 0.910 109 L HN 0.088 nan 8.230 nan 0.000 0.439 110 K N -0.367 120.062 120.400 0.048 0.000 2.360 110 K HA -0.236 4.084 4.320 -0.000 0.000 0.201 110 K C 1.996 178.632 176.600 0.061 0.000 1.046 110 K CA 0.921 57.218 56.287 0.016 0.000 0.945 110 K CB 0.163 32.706 32.500 0.071 0.000 0.750 110 K HN 0.156 nan 8.250 nan 0.000 0.464 111 R N 1.031 121.559 120.500 0.047 0.000 2.060 111 R HA 0.026 4.366 4.340 -0.000 0.000 0.218 111 R C 1.338 177.588 176.300 -0.083 0.000 1.200 111 R CA 1.745 57.845 56.100 0.000 0.000 0.935 111 R CB -0.151 30.141 30.300 -0.013 0.000 0.814 111 R HN -0.071 nan 8.270 nan 0.000 0.460 112 K N -0.636 119.632 120.400 -0.220 0.000 2.589 112 K HA -0.138 4.182 4.320 -0.000 0.000 0.195 112 K C 0.699 176.719 176.600 -0.967 0.000 1.042 112 K CA 1.301 57.215 56.287 -0.622 0.000 0.940 112 K CB -0.018 31.939 32.500 -0.906 0.000 0.776 112 K HN 0.221 nan 8.250 nan 0.000 0.487 113 F N -2.274 117.683 119.950 0.011 0.000 2.244 113 F HA 0.141 4.667 4.527 -0.000 0.000 0.272 113 F C 1.513 177.373 175.800 0.099 0.000 0.882 113 F CA -0.383 57.639 58.000 0.036 0.000 1.101 113 F CB -0.012 38.984 39.000 -0.007 0.000 1.097 113 F HN -0.227 nan 8.300 nan 0.000 0.762 114 L N 0.353 121.676 121.223 0.167 0.000 2.127 114 L HA -0.053 4.287 4.340 -0.000 0.000 0.203 114 L C 2.585 179.630 176.870 0.293 0.000 1.080 114 L CA 1.269 56.151 54.840 0.071 0.000 0.768 114 L CB -0.910 40.778 42.059 -0.618 0.000 0.924 114 L HN 0.295 nan 8.230 nan 0.000 0.444 115 S N 1.239 117.060 115.700 0.202 0.000 2.421 115 S HA -0.306 4.164 4.470 -0.000 0.000 0.239 115 S C 1.580 176.274 174.600 0.156 0.000 1.054 115 S CA 1.866 60.180 58.200 0.191 0.000 1.035 115 S CB -0.746 62.509 63.200 0.092 0.000 0.840 115 S HN 0.669 nan 8.310 nan 0.000 0.475 116 Q N -0.198 119.667 119.800 0.108 0.000 2.225 116 Q HA 0.611 4.951 4.340 -0.000 0.000 0.222 116 Q C -0.188 175.678 176.000 -0.223 0.000 0.887 116 Q CA -0.212 55.560 55.803 -0.051 0.000 0.958 116 Q CB -0.613 28.052 28.738 -0.122 0.000 1.058 116 Q HN 0.603 nan 8.270 nan 0.000 0.459 117 F N -1.795 118.222 119.950 0.111 0.000 3.084 117 F HA 0.615 5.142 4.527 0.000 0.000 0.336 117 F C 1.203 177.111 175.800 0.179 0.000 1.230 117 F CA -1.426 56.663 58.000 0.149 0.000 0.993 117 F CB 0.679 39.812 39.000 0.221 0.000 1.496 117 F HN -0.076 nan 8.300 nan 0.000 0.522 118 G N 0.112 109.158 108.800 0.411 0.000 3.392 118 G HA2 0.215 4.175 3.960 -0.000 0.000 0.247 118 G HA3 0.215 4.175 3.960 -0.000 0.000 0.247 118 G C -1.419 173.505 174.900 0.040 0.000 1.161 118 G CA 0.050 45.236 45.100 0.142 0.000 1.739 118 G HN 0.263 nan 8.290 nan 0.000 0.619 119 W N -0.021 121.316 121.300 0.062 0.000 2.706 119 W HA 0.795 5.455 4.660 -0.000 0.000 0.346 119 W C 0.413 176.946 176.519 0.023 0.000 1.071 119 W CA -0.870 56.492 57.345 0.029 0.000 1.206 119 W CB 1.687 31.168 29.460 0.036 0.000 1.413 119 W HN 0.226 nan 8.180 nan 0.000 0.542 120 R N 0.000 120.645 120.500 0.241 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 120 R CA 0.000 56.185 56.100 0.142 0.000 0.921 120 R CB 0.000 30.341 30.300 0.068 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535