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_B 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 0.000 176.576 176.600 -0.039 0.000 0.988 15 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 15 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 16 K N 1.249 121.614 120.400 -0.058 0.000 2.350 16 K HA 0.517 4.837 4.320 0.000 0.000 0.241 16 K C -0.456 176.011 176.600 -0.223 0.000 0.994 16 K CA -0.829 55.363 56.287 -0.158 0.000 0.839 16 K CB 1.776 34.158 32.500 -0.198 0.000 1.244 16 K HN -0.129 nan 8.250 nan 0.000 0.443 17 R N 0.894 121.170 120.500 -0.373 0.000 2.698 17 R HA 0.407 4.747 4.340 0.000 0.000 0.275 17 R C -1.167 174.827 176.300 -0.510 0.000 1.001 17 R CA -0.793 55.123 56.100 -0.308 0.000 0.896 17 R CB 1.049 31.247 30.300 -0.170 0.000 1.218 17 R HN 0.547 nan 8.270 nan 0.000 0.462 18 Y N 2.244 122.545 120.300 0.002 0.000 2.364 18 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 18 Y C 0.760 176.636 175.900 -0.041 0.000 0.975 18 Y CA -0.966 57.137 58.100 0.005 0.000 1.089 18 Y CB 1.738 40.212 38.460 0.023 0.000 1.192 18 Y HN 0.434 nan 8.280 nan 0.000 0.454 19 I N 0.415 121.032 120.570 0.078 0.000 2.436 19 I HA 0.955 5.125 4.170 0.000 0.000 0.289 19 I C -0.718 175.412 176.117 0.022 0.000 1.010 19 I CA -1.068 60.223 61.300 -0.016 0.000 1.098 19 I CB 1.826 39.793 38.000 -0.054 0.000 1.266 19 I HN 0.619 nan 8.210 nan 0.000 0.434 20 A N 6.506 129.255 122.820 -0.118 0.000 2.309 20 A HA 0.819 5.139 4.320 0.000 0.000 0.298 20 A C -0.745 176.803 177.584 -0.061 0.000 1.165 20 A CA -0.352 51.584 52.037 -0.168 0.000 0.821 20 A CB 0.442 19.256 19.000 -0.311 0.000 1.102 20 A HN 0.835 nan 8.150 nan 0.000 0.500 21 F N 0.238 120.080 119.950 -0.180 0.000 2.626 21 F HA 0.818 5.345 4.527 0.000 0.000 0.311 21 F C -0.748 174.983 175.800 -0.115 0.000 1.088 21 F CA -1.030 56.900 58.000 -0.117 0.000 0.949 21 F CB 1.730 40.695 39.000 -0.059 0.000 1.322 21 F HN 0.601 nan 8.300 nan 0.000 0.461 22 K N 2.051 122.463 120.400 0.021 0.000 2.375 22 K HA 0.748 5.068 4.320 0.000 0.000 0.249 22 K C -2.160 174.566 176.600 0.210 0.000 0.942 22 K CA -1.026 55.227 56.287 -0.056 0.000 0.806 22 K CB 2.700 35.152 32.500 -0.081 0.000 1.227 22 K HN 0.885 nan 8.250 nan 0.000 0.430 23 V N 5.137 125.191 119.914 0.233 0.000 2.459 23 V HA 0.483 4.603 4.120 0.000 0.000 0.295 23 V C -0.990 175.235 176.094 0.217 0.000 1.029 23 V CA -0.828 61.642 62.300 0.284 0.000 0.874 23 V CB 1.351 33.415 31.823 0.401 0.000 0.985 23 V HN 0.653 nan 8.190 nan 0.000 0.438 24 I N 6.411 127.090 120.570 0.182 0.000 2.306 24 I HA 0.580 4.750 4.170 0.000 0.000 0.288 24 I C 0.229 176.438 176.117 0.153 0.000 1.036 24 I CA 0.392 61.778 61.300 0.144 0.000 1.221 24 I CB 0.266 38.331 38.000 0.109 0.000 1.385 24 I HN 0.772 nan 8.210 nan 0.000 0.472 25 S N 3.829 119.611 115.700 0.137 0.000 2.625 25 S HA 0.371 4.841 4.470 0.000 0.000 0.271 25 S C 0.697 175.316 174.600 0.032 0.000 1.161 25 S CA -0.341 57.929 58.200 0.117 0.000 0.820 25 S CB 1.853 65.182 63.200 0.216 0.000 1.137 25 S HN 0.567 nan 8.310 nan 0.000 0.470 26 E N 1.383 121.588 120.200 0.007 0.000 2.107 26 E HA 0.061 4.411 4.350 0.000 0.000 0.191 26 E C 0.628 177.178 176.600 -0.084 0.000 0.982 26 E CA 1.238 57.624 56.400 -0.022 0.000 0.809 26 E CB 0.064 29.758 29.700 -0.010 0.000 0.756 26 E HN 0.652 nan 8.360 nan 0.000 0.459 27 N N -0.361 118.224 118.700 -0.190 0.000 2.545 27 N HA 0.140 4.880 4.740 0.000 0.000 0.289 27 N C -0.524 174.677 175.510 -0.514 0.000 1.279 27 N CA -0.712 52.161 53.050 -0.295 0.000 0.824 27 N CB 0.669 38.987 38.487 -0.280 0.000 1.395 27 N HN -0.209 nan 8.380 nan 0.000 0.526 28 Q N -0.306 119.265 119.800 -0.383 0.000 2.368 28 Q HA 0.416 4.756 4.340 0.000 0.000 0.237 28 Q C -0.917 174.815 176.000 -0.447 0.000 0.987 28 Q CA 0.219 55.848 55.803 -0.289 0.000 0.896 28 Q CB 0.373 29.056 28.738 -0.091 0.000 1.241 28 Q HN 0.538 nan 8.270 nan 0.000 0.485 29 F N 0.604 120.652 119.950 0.162 0.000 2.613 29 F HA 0.293 4.820 4.527 0.000 0.000 0.310 29 F C 0.348 176.289 175.800 0.235 0.000 1.085 29 F CA -1.184 56.904 58.000 0.145 0.000 0.945 29 F CB 1.379 40.442 39.000 0.106 0.000 1.298 29 F HN 0.451 nan 8.300 nan 0.000 0.455 30 N N 1.391 120.299 118.700 0.346 0.000 2.443 30 N HA 0.313 5.053 4.740 0.000 0.000 0.293 30 N C 0.336 175.922 175.510 0.127 0.000 1.159 30 N CA -0.604 52.609 53.050 0.271 0.000 0.904 30 N CB 1.892 40.475 38.487 0.159 0.000 1.214 30 N HN 0.576 nan 8.380 nan 0.000 0.513 31 K N 0.655 121.183 120.400 0.215 0.000 2.044 31 K HA -0.281 4.039 4.320 0.000 0.000 0.224 31 K C 0.824 177.370 176.600 -0.090 0.000 1.056 31 K CA 2.831 59.166 56.287 0.079 0.000 0.962 31 K CB -0.321 32.256 32.500 0.127 0.000 0.730 31 K HN 0.598 nan 8.250 nan 0.000 0.453 32 D N 0.017 120.395 120.400 -0.036 0.000 2.133 32 D HA -0.157 4.483 4.640 0.000 0.000 0.195 32 D C 1.853 178.098 176.300 -0.092 0.000 0.997 32 D CA 1.387 55.350 54.000 -0.061 0.000 0.840 32 D CB -0.000 40.785 40.800 -0.025 0.000 0.947 32 D HN 0.335 nan 8.370 nan 0.000 0.452 33 E N -0.167 119.983 120.200 -0.083 0.000 2.015 33 E HA -0.141 4.209 4.350 0.000 0.000 0.191 33 E C 2.303 178.760 176.600 -0.238 0.000 0.991 33 E CA 0.994 57.323 56.400 -0.118 0.000 0.802 33 E CB -0.155 29.520 29.700 -0.040 0.000 0.759 33 E HN 0.439 nan 8.360 nan 0.000 0.447 34 I N 0.024 120.380 120.570 -0.357 0.000 2.493 34 I HA -0.186 3.984 4.170 0.000 0.000 0.254 34 I C 2.164 178.092 176.117 -0.315 0.000 1.160 34 I CA 1.461 62.499 61.300 -0.437 0.000 1.445 34 I CB -0.214 37.391 38.000 -0.658 0.000 1.086 34 I HN -0.088 nan 8.210 nan 0.000 0.433 35 K N 1.210 121.451 120.400 -0.266 0.000 2.002 35 K HA -0.292 4.028 4.320 0.000 0.000 0.209 35 K C 2.277 178.821 176.600 -0.093 0.000 1.048 35 K CA 2.081 58.258 56.287 -0.182 0.000 0.930 35 K CB -0.300 32.089 32.500 -0.184 0.000 0.714 35 K HN 0.635 nan 8.250 nan 0.000 0.438 36 E N -0.055 120.091 120.200 -0.089 0.000 2.051 36 E HA -0.218 4.132 4.350 0.000 0.000 0.192 36 E C 1.843 178.449 176.600 0.011 0.000 0.991 36 E CA 1.192 57.582 56.400 -0.017 0.000 0.799 36 E CB -0.209 29.469 29.700 -0.038 0.000 0.748 36 E HN 0.434 nan 8.360 nan 0.000 0.449 37 A N 1.377 124.143 122.820 -0.090 0.000 1.873 37 A HA -0.232 4.088 4.320 0.000 0.000 0.218 37 A C 2.231 179.760 177.584 -0.092 0.000 1.193 37 A CA 1.827 53.793 52.037 -0.119 0.000 0.629 37 A CB -0.914 17.950 19.000 -0.227 0.000 0.826 37 A HN 0.405 nan 8.150 nan 0.000 0.447 38 I N -2.879 117.622 120.570 -0.116 0.000 2.248 38 I HA -0.311 3.859 4.170 0.000 0.000 0.248 38 I C 2.424 178.543 176.117 0.003 0.000 1.107 38 I CA 1.543 62.779 61.300 -0.107 0.000 1.373 38 I CB -0.277 37.644 38.000 -0.133 0.000 1.055 38 I HN 0.610 nan 8.210 nan 0.000 0.418 39 W N 1.848 123.089 121.300 -0.098 0.000 2.413 39 W HA -0.123 4.537 4.660 0.000 0.000 0.315 39 W C 2.596 179.084 176.519 -0.051 0.000 1.186 39 W CA 1.195 58.510 57.345 -0.050 0.000 1.326 39 W CB -0.613 28.835 29.460 -0.021 0.000 1.153 39 W HN 0.081 nan 8.180 nan 0.000 0.489 40 N N 0.278 119.037 118.700 0.097 0.000 2.137 40 N HA -0.228 4.512 4.740 0.000 0.000 0.190 40 N C 1.595 177.051 175.510 -0.090 0.000 1.017 40 N CA 1.987 55.033 53.050 -0.006 0.000 0.859 40 N CB -1.001 37.495 38.487 0.015 0.000 1.002 40 N HN 0.186 nan 8.380 nan 0.000 0.428 41 A N 1.091 123.853 122.820 -0.097 0.000 1.865 41 A HA -0.172 4.148 4.320 0.000 0.000 0.217 41 A C 2.715 180.219 177.584 -0.133 0.000 1.191 41 A CA 1.522 53.493 52.037 -0.110 0.000 0.623 41 A CB -1.026 17.901 19.000 -0.121 0.000 0.826 41 A HN 0.471 nan 8.150 nan 0.000 0.444 42 C N -0.663 118.518 119.300 -0.199 0.000 2.435 42 C HA 0.007 4.467 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 0.524 59.398 59.018 -0.239 0.000 1.752 42 C CB -1.257 26.285 27.740 -0.331 0.000 1.959 42 C HN 0.542 nan 8.230 nan 0.000 0.500 43 L N 0.944 121.965 121.223 -0.336 0.000 2.005 43 L HA -0.077 4.263 4.340 0.000 0.000 0.207 43 L C 2.752 179.527 176.870 -0.158 0.000 1.072 43 L CA 1.811 56.477 54.840 -0.291 0.000 0.744 43 L CB -1.281 40.616 42.059 -0.270 0.000 0.895 43 L HN 0.389 nan 8.230 nan 0.000 0.433 44 R N -1.065 119.367 120.500 -0.113 0.000 2.073 44 R HA -0.127 4.213 4.340 0.000 0.000 0.234 44 R C 2.134 178.406 176.300 -0.047 0.000 1.134 44 R CA 1.911 57.971 56.100 -0.066 0.000 0.952 44 R CB -0.489 29.783 30.300 -0.048 0.000 0.850 44 R HN 0.358 nan 8.270 nan 0.000 0.433 45 T N 1.163 115.694 114.554 -0.038 0.000 2.851 45 T HA 0.039 4.389 4.350 0.000 0.000 0.262 45 T C 1.779 176.467 174.700 -0.020 0.000 1.043 45 T CA 0.878 62.988 62.100 0.017 0.000 1.140 45 T CB 0.072 68.996 68.868 0.094 0.000 0.872 45 T HN 0.114 nan 8.240 nan 0.000 0.446 46 L N 0.152 121.331 121.223 -0.074 0.000 2.554 46 L HA 0.364 4.704 4.340 0.000 0.000 0.225 46 L C 1.325 178.120 176.870 -0.124 0.000 1.104 46 L CA -0.186 54.590 54.840 -0.106 0.000 0.866 46 L CB -0.560 41.416 42.059 -0.140 0.000 1.047 46 L HN 0.427 nan 8.230 nan 0.000 0.468 47 G N 0.734 109.457 108.800 -0.128 0.000 2.814 47 G HA2 -0.253 3.707 3.960 0.000 0.000 0.677 47 G HA3 -0.253 3.707 3.960 0.000 0.000 0.677 47 G C 0.275 175.082 174.900 -0.156 0.000 1.429 47 G CA -0.044 44.984 45.100 -0.121 0.000 0.868 47 G HN 0.264 nan 8.290 nan 0.000 0.553 48 E N -0.584 119.539 120.200 -0.127 0.000 2.085 48 E HA -0.139 4.211 4.350 0.000 0.000 0.194 48 E C 2.653 179.183 176.600 -0.117 0.000 0.994 48 E CA 1.349 57.673 56.400 -0.126 0.000 0.801 48 E CB 0.001 29.661 29.700 -0.066 0.000 0.743 48 E HN 0.455 nan 8.360 nan 0.000 0.453 49 L N 0.155 121.319 121.223 -0.097 0.000 1.994 49 L HA -0.126 4.214 4.340 0.000 0.000 0.208 49 L C 2.415 179.204 176.870 -0.134 0.000 1.071 49 L CA 1.616 56.401 54.840 -0.093 0.000 0.745 49 L CB -0.643 41.373 42.059 -0.073 0.000 0.892 49 L HN 0.228 nan 8.230 nan 0.000 0.431 50 G N -1.254 107.454 108.800 -0.153 0.000 2.446 50 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 50 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 50 G C 1.429 176.178 174.900 -0.253 0.000 1.168 50 G CA 1.322 46.298 45.100 -0.206 0.000 0.771 50 G HN 0.390 nan 8.290 nan 0.000 0.551 51 T N 1.721 116.132 114.554 -0.239 0.000 2.720 51 T HA -0.013 4.337 4.350 0.000 0.000 0.268 51 T C 2.801 177.388 174.700 -0.189 0.000 1.037 51 T CA 1.557 63.494 62.100 -0.270 0.000 1.144 51 T CB -0.407 68.211 68.868 -0.417 0.000 0.864 51 T HN 0.399 nan 8.240 nan 0.000 0.444 52 A N 1.888 124.620 122.820 -0.148 0.000 1.940 52 A HA -0.169 4.151 4.320 0.000 0.000 0.219 52 A C 2.247 179.767 177.584 -0.108 0.000 1.176 52 A CA 1.692 53.677 52.037 -0.087 0.000 0.631 52 A CB -0.408 18.553 19.000 -0.065 0.000 0.814 52 A HN 0.530 nan 8.150 nan 0.000 0.446 53 K N -0.360 119.927 120.400 -0.187 0.000 2.076 53 K HA 0.123 4.443 4.320 0.000 0.000 0.204 53 K C 2.279 178.718 176.600 -0.268 0.000 1.051 53 K CA 0.963 57.112 56.287 -0.229 0.000 0.949 53 K CB -0.297 31.986 32.500 -0.361 0.000 0.726 53 K HN 0.381 nan 8.250 nan 0.000 0.443 54 A N 1.822 124.413 122.820 -0.382 0.000 1.972 54 A HA -0.146 4.174 4.320 0.000 0.000 0.219 54 A C 0.264 177.822 177.584 -0.043 0.000 1.169 54 A CA 0.976 52.894 52.037 -0.197 0.000 0.635 54 A CB -0.435 18.453 19.000 -0.188 0.000 0.810 54 A HN 0.337 nan 8.150 nan 0.000 0.446 55 K N -1.536 118.841 120.400 -0.039 0.000 3.689 55 K HA -0.131 4.189 4.320 0.000 0.000 0.276 55 K C -2.729 173.925 176.600 0.091 0.000 0.932 55 K CA 0.463 56.765 56.287 0.024 0.000 0.758 55 K CB -1.759 30.742 32.500 0.001 0.000 1.500 55 K HN 0.379 nan 8.250 nan 0.000 0.448 56 P HA 0.107 nan 4.420 nan 0.000 0.282 56 P C -0.787 176.785 177.300 0.453 0.000 1.262 56 P CA -0.109 63.115 63.100 0.206 0.000 0.773 56 P CB 0.508 32.280 31.700 0.119 0.000 0.879 57 W N 5.357 126.710 121.300 0.089 0.000 2.785 57 W HA 0.427 5.087 4.660 0.000 0.000 0.333 57 W C -1.311 175.280 176.519 0.120 0.000 1.062 57 W CA -1.174 56.236 57.345 0.108 0.000 1.233 57 W CB 1.788 31.305 29.460 0.094 0.000 1.413 57 W HN 0.149 nan 8.180 nan 0.000 0.489 58 L N 8.644 129.637 121.223 -0.383 0.000 2.328 58 L HA 0.101 4.441 4.340 0.000 0.000 0.280 58 L C 1.366 177.990 176.870 -0.409 0.000 1.111 58 L CA -0.075 54.591 54.840 -0.289 0.000 0.909 58 L CB 0.239 42.121 42.059 -0.295 0.000 1.277 58 L HN 0.663 nan 8.230 nan 0.000 0.433 59 I N 1.203 121.711 120.570 -0.103 0.000 2.252 59 I HA -0.024 4.146 4.170 0.000 0.000 0.245 59 I C 0.621 176.763 176.117 0.040 0.000 1.102 59 I CA 0.953 62.245 61.300 -0.015 0.000 1.385 59 I CB -0.070 38.040 38.000 0.182 0.000 1.064 59 I HN 0.484 nan 8.210 nan 0.000 0.414 60 K N 0.217 120.703 120.400 0.144 0.000 2.542 60 K HA 0.402 4.722 4.320 0.000 0.000 0.259 60 K C -2.148 174.664 176.600 0.354 0.000 0.932 60 K CA -0.667 55.751 56.287 0.218 0.000 0.820 60 K CB 2.652 35.317 32.500 0.274 0.000 1.345 60 K HN 0.101 nan 8.250 nan 0.000 0.432 61 F N 3.467 123.491 119.950 0.123 0.000 2.612 61 F HA 0.247 4.774 4.527 0.000 0.000 0.332 61 F C -0.895 174.947 175.800 0.070 0.000 1.167 61 F CA -0.767 57.305 58.000 0.120 0.000 0.970 61 F CB 1.292 40.357 39.000 0.109 0.000 1.234 61 F HN 0.496 nan 8.300 nan 0.000 0.453 62 D N 5.422 125.545 120.400 -0.461 0.000 2.383 62 D HA 0.046 4.686 4.640 0.000 0.000 0.245 62 D C 1.056 176.905 176.300 -0.752 0.000 1.263 62 D CA 0.481 54.169 54.000 -0.520 0.000 0.936 62 D CB 0.666 41.235 40.800 -0.385 0.000 1.053 62 D HN 0.737 nan 8.370 nan 0.000 0.507 63 E N 1.455 121.349 120.200 -0.509 0.000 2.219 63 E HA -0.207 4.143 4.350 0.000 0.000 0.198 63 E C 1.396 177.889 176.600 -0.179 0.000 0.998 63 E CA 1.001 57.241 56.400 -0.266 0.000 0.818 63 E CB 0.186 29.888 29.700 0.003 0.000 0.741 63 E HN 0.446 nan 8.360 nan 0.000 0.477 64 T N -0.014 114.427 114.554 -0.188 0.000 2.770 64 T HA -0.096 4.255 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 1.728 63.760 62.100 -0.113 0.000 1.142 64 T CB -0.063 68.740 68.868 -0.107 0.000 0.868 64 T HN 0.311 nan 8.240 nan 0.000 0.435 65 T N -0.611 113.871 114.554 -0.119 0.000 3.163 65 T HA 0.178 4.528 4.350 0.000 0.000 0.252 65 T C 0.272 174.904 174.700 -0.112 0.000 1.056 65 T CA -0.155 61.922 62.100 -0.040 0.000 0.947 65 T CB -0.143 68.766 68.868 0.069 0.000 1.016 65 T HN 0.342 nan 8.240 nan 0.000 0.554 66 Q N 1.106 120.785 119.800 -0.202 0.000 2.423 66 Q HA -0.129 4.211 4.340 0.000 0.000 0.332 66 Q C -0.534 175.343 176.000 -0.204 0.000 1.355 66 Q CA 0.996 56.722 55.803 -0.129 0.000 0.947 66 Q CB -2.489 26.325 28.738 0.125 0.000 1.189 66 Q HN 0.669 nan 8.270 nan 0.000 0.418 67 T N -1.343 112.934 114.554 -0.462 0.000 2.906 67 T HA 0.877 5.227 4.350 0.000 0.000 0.295 67 T C 0.294 174.671 174.700 -0.537 0.000 1.075 67 T CA -0.066 61.708 62.100 -0.543 0.000 1.005 67 T CB 2.333 70.910 68.868 -0.484 0.000 1.136 67 T HN 0.459 nan 8.240 nan 0.000 0.498 68 G N 0.463 108.721 108.800 -0.903 0.000 2.506 68 G HA2 0.654 4.614 3.960 0.000 0.000 0.292 68 G HA3 0.654 4.614 3.960 0.000 0.000 0.292 68 G C -2.073 172.546 174.900 -0.469 0.000 1.425 68 G CA -0.694 44.092 45.100 -0.524 0.000 0.788 68 G HN 0.735 nan 8.290 nan 0.000 0.490 69 I N 0.143 120.738 120.570 0.042 0.000 2.608 69 I HA 0.568 4.738 4.170 0.000 0.000 0.295 69 I C -0.637 175.661 176.117 0.302 0.000 1.049 69 I CA -0.889 60.492 61.300 0.135 0.000 1.063 69 I CB 2.359 40.382 38.000 0.037 0.000 1.248 69 I HN 0.230 nan 8.210 nan 0.000 0.424 70 I N 4.326 125.063 120.570 0.279 0.000 2.608 70 I HA 0.472 4.642 4.170 0.000 0.000 0.295 70 I C -0.424 175.800 176.117 0.179 0.000 1.049 70 I CA -0.702 60.719 61.300 0.202 0.000 1.063 70 I CB 2.539 40.598 38.000 0.098 0.000 1.248 70 I HN 0.551 nan 8.210 nan 0.000 0.424 71 R N 3.706 124.306 120.500 0.168 0.000 2.664 71 R HA 0.771 5.111 4.340 0.000 0.000 0.286 71 R C -0.933 175.362 176.300 -0.008 0.000 0.967 71 R CA -0.218 55.875 56.100 -0.012 0.000 0.933 71 R CB 1.849 32.194 30.300 0.075 0.000 1.146 71 R HN 0.811 nan 8.270 nan 0.000 0.468 72 S N 1.656 117.284 115.700 -0.120 0.000 2.588 72 S HA 0.152 4.622 4.470 0.000 0.000 0.269 72 S C -1.285 173.271 174.600 -0.073 0.000 1.157 72 S CA -1.101 57.069 58.200 -0.050 0.000 0.824 72 S CB 1.414 64.594 63.200 -0.034 0.000 1.126 72 S HN 0.724 nan 8.310 nan 0.000 0.464 73 D N 0.549 120.947 120.400 -0.003 0.000 2.488 73 D HA 0.025 4.665 4.640 0.000 0.000 0.238 73 D C 1.278 177.558 176.300 -0.033 0.000 1.138 73 D CA 0.064 54.072 54.000 0.014 0.000 0.873 73 D CB 0.668 41.550 40.800 0.136 0.000 1.183 73 D HN 0.664 nan 8.370 nan 0.000 0.458 74 R N 3.066 123.528 120.500 -0.064 0.000 2.170 74 R HA -0.154 4.186 4.340 0.000 0.000 0.242 74 R C 0.830 177.061 176.300 -0.116 0.000 1.145 74 R CA 1.135 57.182 56.100 -0.088 0.000 0.984 74 R CB 0.088 30.350 30.300 -0.064 0.000 0.869 74 R HN 0.482 nan 8.270 nan 0.000 0.455 75 N N -0.487 118.112 118.700 -0.168 0.000 2.322 75 N HA -0.025 4.715 4.740 0.000 0.000 0.194 75 N C -0.103 175.079 175.510 -0.546 0.000 1.126 75 N CA 0.431 53.287 53.050 -0.323 0.000 0.845 75 N CB 0.539 38.793 38.487 -0.388 0.000 0.976 75 N HN 0.336 nan 8.380 nan 0.000 0.475 76 H N -0.713 118.324 119.070 -0.054 0.000 2.885 76 H HA 0.218 4.774 4.556 0.000 0.000 0.254 76 H C 1.609 176.885 175.328 -0.087 0.000 1.185 76 H CA -0.170 55.847 56.048 -0.051 0.000 1.029 76 H CB 0.568 30.300 29.762 -0.051 0.000 1.743 76 H HN -0.111 nan 8.280 nan 0.000 0.632 77 V N 0.323 120.175 119.914 -0.103 0.000 2.252 77 V HA -0.312 3.808 4.120 0.000 0.000 0.249 77 V C 1.768 177.703 176.094 -0.265 0.000 1.056 77 V CA 1.915 64.063 62.300 -0.254 0.000 1.022 77 V CB -0.619 30.919 31.823 -0.476 0.000 0.641 77 V HN 0.385 nan 8.190 nan 0.000 0.445 78 Y N 0.188 120.504 120.300 0.028 0.000 2.639 78 Y HA -0.087 4.463 4.550 0.000 0.000 0.297 78 Y C 2.256 178.209 175.900 0.088 0.000 1.151 78 Y CA 0.724 58.854 58.100 0.050 0.000 1.335 78 Y CB -0.501 37.979 38.460 0.033 0.000 0.994 78 Y HN 0.378 nan 8.280 nan 0.000 0.548 79 D N -1.210 119.288 120.400 0.163 0.000 2.216 79 D HA -0.053 4.587 4.640 0.000 0.000 0.208 79 D C 2.227 178.598 176.300 0.119 0.000 0.960 79 D CA 0.812 54.893 54.000 0.136 0.000 0.861 79 D CB 0.046 40.907 40.800 0.101 0.000 0.985 79 D HN 0.185 nan 8.370 nan 0.000 0.493 80 V N 1.406 121.352 119.914 0.055 0.000 2.453 80 V HA -0.139 3.981 4.120 0.000 0.000 0.247 80 V C 2.492 178.591 176.094 0.008 0.000 1.048 80 V CA 0.855 63.156 62.300 0.002 0.000 1.049 80 V CB -0.174 31.628 31.823 -0.034 0.000 0.672 80 V HN 0.130 nan 8.190 nan 0.000 0.457 81 I N -0.648 119.947 120.570 0.040 0.000 2.133 81 I HA -0.246 3.925 4.170 0.000 0.000 0.238 81 I C 2.341 178.505 176.117 0.079 0.000 1.074 81 I CA 1.938 63.266 61.300 0.047 0.000 1.342 81 I CB -0.412 37.653 38.000 0.108 0.000 1.053 81 I HN 0.297 nan 8.210 nan 0.000 0.404 82 F N 1.495 121.462 119.950 0.028 0.000 2.147 82 F HA -0.334 4.193 4.527 0.000 0.000 0.301 82 F C 2.614 178.400 175.800 -0.023 0.000 1.084 82 F CA 2.048 60.056 58.000 0.014 0.000 1.268 82 F CB -0.166 38.849 39.000 0.025 0.000 1.009 82 F HN -0.026 nan 8.300 nan 0.000 0.486 83 S N 0.517 116.303 115.700 0.143 0.000 2.371 83 S HA -0.092 4.378 4.470 0.000 0.000 0.224 83 S C 2.002 176.547 174.600 -0.092 0.000 1.029 83 S CA 1.273 59.490 58.200 0.028 0.000 0.978 83 S CB -0.419 62.790 63.200 0.016 0.000 0.833 83 S HN 0.365 nan 8.310 nan 0.000 0.466 84 L N 1.156 122.315 121.223 -0.106 0.000 2.141 84 L HA -0.090 4.250 4.340 0.000 0.000 0.209 84 L C 2.541 179.324 176.870 -0.145 0.000 1.094 84 L CA 1.055 55.805 54.840 -0.150 0.000 0.763 84 L CB -1.140 40.809 42.059 -0.183 0.000 0.908 84 L HN 0.289 nan 8.230 nan 0.000 0.437 85 T N 0.188 114.647 114.554 -0.157 0.000 2.833 85 T HA -0.093 4.257 4.350 0.000 0.000 0.269 85 T C 1.695 176.283 174.700 -0.187 0.000 1.054 85 T CA 0.808 62.807 62.100 -0.168 0.000 1.135 85 T CB -0.069 68.674 68.868 -0.209 0.000 0.869 85 T HN 0.037 nan 8.240 nan 0.000 0.466 86 L N 1.485 122.569 121.223 -0.233 0.000 2.622 86 L HA 0.118 4.458 4.340 0.000 0.000 0.233 86 L C 0.627 177.425 176.870 -0.120 0.000 1.156 86 L CA 0.401 55.128 54.840 -0.189 0.000 0.866 86 L CB -1.363 40.579 42.059 -0.195 0.000 0.980 86 L HN 0.122 nan 8.230 nan 0.000 0.448 87 V N 0.064 119.909 119.914 -0.114 0.000 2.409 87 V HA -0.031 4.089 4.120 0.000 0.000 0.270 87 V C 1.709 177.762 176.094 -0.068 0.000 1.019 87 V CA 0.574 62.817 62.300 -0.095 0.000 1.066 87 V CB 0.440 32.194 31.823 -0.115 0.000 1.021 87 V HN 0.388 nan 8.190 nan 0.000 0.476 88 S N 4.046 119.714 115.700 -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 1.277 59.458 58.200 -0.031 0.000 0.985 88 S CB 0.109 63.293 63.200 -0.025 0.000 0.917 88 S HN 1.023 nan 8.310 nan 0.000 0.441 89 D N -0.989 119.399 120.400 -0.021 0.000 2.531 89 D HA 0.489 5.129 4.640 0.000 0.000 0.244 89 D C -0.900 175.368 176.300 -0.054 0.000 1.090 89 D CA -0.845 53.153 54.000 -0.004 0.000 0.989 89 D CB 1.187 41.998 40.800 0.018 0.000 1.433 89 D HN 0.169 nan 8.370 nan 0.000 0.492 90 I N 1.847 122.372 120.570 -0.075 0.000 2.540 90 I HA 0.368 4.538 4.170 0.000 0.000 0.280 90 I C -0.890 175.135 176.117 -0.152 0.000 1.083 90 I CA -0.213 60.958 61.300 -0.214 0.000 1.080 90 I CB 0.121 37.837 38.000 -0.474 0.000 1.205 90 I HN 0.732 nan 8.210 nan 0.000 0.459 91 N N 5.269 123.928 118.700 -0.068 0.000 2.862 91 N HA -0.150 4.590 4.740 0.000 0.000 0.246 91 N C 1.000 176.550 175.510 0.066 0.000 1.111 91 N CA 1.291 54.347 53.050 0.009 0.000 0.688 91 N CB -0.970 37.541 38.487 0.039 0.000 1.018 91 N HN 1.280 nan 8.380 nan 0.000 0.556 92 G N -1.134 107.694 108.800 0.047 0.000 2.304 92 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 92 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 92 G C 0.072 175.021 174.900 0.082 0.000 1.014 92 G CA 0.563 45.696 45.100 0.055 0.000 0.619 92 G HN 0.561 nan 8.290 nan 0.000 0.525 93 N N 1.003 119.788 118.700 0.142 0.000 2.419 93 N HA 0.470 5.210 4.740 0.000 0.000 0.264 93 N C 0.008 175.631 175.510 0.189 0.000 1.031 93 N CA -0.300 52.857 53.050 0.179 0.000 0.951 93 N CB 1.393 40.044 38.487 0.272 0.000 1.101 93 N HN 0.430 nan 8.380 nan 0.000 0.488 94 K N 1.826 122.298 120.400 0.120 0.000 2.484 94 K HA 0.346 4.666 4.320 0.000 0.000 0.280 94 K C -0.826 175.862 176.600 0.146 0.000 1.013 94 K CA 0.149 56.495 56.287 0.099 0.000 1.029 94 K CB 0.187 32.726 32.500 0.064 0.000 0.902 94 K HN 0.670 nan 8.250 nan 0.000 0.481 95 A N 3.858 126.756 122.820 0.130 0.000 2.599 95 A HA 0.504 4.825 4.320 0.000 0.000 0.294 95 A C -1.597 176.040 177.584 0.088 0.000 1.055 95 A CA -0.903 51.233 52.037 0.165 0.000 0.683 95 A CB 0.661 19.864 19.000 0.338 0.000 1.278 95 A HN 0.716 nan 8.150 nan 0.000 0.412 96 I N -0.259 120.366 120.570 0.091 0.000 2.785 96 I HA 0.868 5.038 4.170 0.000 0.000 0.302 96 I C -0.733 175.428 176.117 0.073 0.000 1.069 96 I CA -0.866 60.463 61.300 0.048 0.000 1.045 96 I CB 2.033 40.055 38.000 0.036 0.000 1.236 96 I HN 0.899 nan 8.210 nan 0.000 0.429 97 I N 4.622 125.214 120.570 0.038 0.000 2.447 97 I HA 0.597 4.767 4.170 0.000 0.000 0.287 97 I C -1.375 174.779 176.117 0.060 0.000 1.023 97 I CA -0.548 60.799 61.300 0.080 0.000 1.083 97 I CB 1.343 39.348 38.000 0.008 0.000 1.245 97 I HN 0.945 nan 8.210 nan 0.000 0.434 98 K N 7.367 127.833 120.400 0.110 0.000 2.316 98 K HA 0.625 4.945 4.320 0.000 0.000 0.251 98 K C -0.854 175.809 176.600 0.105 0.000 0.934 98 K CA -0.814 55.520 56.287 0.079 0.000 0.802 98 K CB 2.274 34.815 32.500 0.068 0.000 1.171 98 K HN 0.513 nan 8.250 nan 0.000 0.426 99 V N 1.995 121.947 119.914 0.064 0.000 2.715 99 V HA 0.142 4.262 4.120 0.000 0.000 0.299 99 V C 0.754 176.845 176.094 -0.004 0.000 1.054 99 V CA -0.320 62.005 62.300 0.042 0.000 1.077 99 V CB 0.347 32.171 31.823 0.001 0.000 0.972 99 V HN 0.922 nan 8.190 nan 0.000 0.484 100 L N 3.317 124.488 121.223 -0.086 0.000 2.463 100 L HA 0.637 4.977 4.340 0.000 0.000 0.219 100 L C 1.140 177.739 176.870 -0.451 0.000 1.088 100 L CA 0.788 55.556 54.840 -0.119 0.000 0.849 100 L CB -0.085 41.941 42.059 -0.055 0.000 1.012 100 L HN 1.078 nan 8.230 nan 0.000 0.468 101 G N 0.104 108.515 108.800 -0.649 0.000 2.358 101 G HA2 0.329 4.289 3.960 0.000 0.000 0.303 101 G HA3 0.329 4.289 3.960 0.000 0.000 0.303 101 G C -1.478 173.047 174.900 -0.624 0.000 1.537 101 G CA -0.212 44.364 45.100 -0.873 0.000 0.928 101 G HN -0.104 nan 8.290 nan 0.000 0.656 102 V N -1.675 118.060 119.914 -0.297 0.000 2.966 102 V HA 0.996 5.116 4.120 0.000 0.000 0.317 102 V C 0.283 176.376 176.094 -0.002 0.000 1.070 102 V CA 0.000 62.216 62.300 -0.140 0.000 1.008 102 V CB 1.607 33.352 31.823 -0.131 0.000 1.070 102 V HN 2.121 nan 8.190 nan 0.000 0.457 103 S N 0.576 116.316 115.700 0.066 0.000 2.578 103 S HA 0.614 5.085 4.470 0.000 0.000 0.272 103 S C 0.647 175.350 174.600 0.172 0.000 1.145 103 S CA 0.094 58.383 58.200 0.149 0.000 0.835 103 S CB 1.135 64.466 63.200 0.218 0.000 1.104 103 S HN 1.647 nan 8.310 nan 0.000 0.458 104 G N 1.629 110.522 108.800 0.155 0.000 2.524 104 G HA2 0.109 4.069 3.960 0.000 0.000 0.215 104 G HA3 0.109 4.069 3.960 0.000 0.000 0.215 104 G C 0.759 175.821 174.900 0.269 0.000 1.239 104 G CA 1.587 46.784 45.100 0.162 0.000 0.798 104 G HN 1.240 nan 8.290 nan 0.000 0.557 105 T N -2.133 112.534 114.554 0.189 0.000 2.936 105 T HA 0.566 4.916 4.350 0.000 0.000 0.282 105 T C 1.413 176.099 174.700 -0.024 0.000 1.003 105 T CA -0.758 61.411 62.100 0.116 0.000 1.005 105 T CB 1.864 70.766 68.868 0.056 0.000 1.097 105 T HN 0.014 nan 8.240 nan 0.000 0.532 106 I N 0.362 120.762 120.570 -0.283 0.000 2.286 106 I HA -0.048 4.122 4.170 0.000 0.000 0.245 106 I C 2.821 178.881 176.117 -0.096 0.000 1.104 106 I CA 0.804 61.909 61.300 -0.325 0.000 1.397 106 I CB -0.327 37.407 38.000 -0.443 0.000 1.072 106 I HN 0.695 nan 8.210 nan 0.000 0.417 107 K N 1.372 121.740 120.400 -0.052 0.000 2.063 107 K HA -0.214 4.106 4.320 0.000 0.000 0.208 107 K C 2.277 178.889 176.600 0.021 0.000 1.048 107 K CA 1.463 57.751 56.287 0.001 0.000 0.928 107 K CB -0.271 32.233 32.500 0.007 0.000 0.713 107 K HN 0.076 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 -0.088 4.252 4.340 0.000 0.000 0.235 108 R C 2.216 178.570 176.300 0.090 0.000 1.127 108 R CA 0.754 56.885 56.100 0.052 0.000 0.968 108 R CB -0.737 29.604 30.300 0.067 0.000 0.861 108 R HN 0.320 nan 8.270 nan 0.000 0.440 109 L N 0.878 122.168 121.223 0.112 0.000 2.068 109 L HA -0.086 4.254 4.340 0.000 0.000 0.204 109 L C 1.970 178.943 176.870 0.172 0.000 1.076 109 L CA 1.693 56.658 54.840 0.208 0.000 0.753 109 L CB -0.679 41.458 42.059 0.129 0.000 0.910 109 L HN 0.090 nan 8.230 nan 0.000 0.439 110 K N -0.370 120.057 120.400 0.045 0.000 2.360 110 K HA -0.237 4.083 4.320 0.000 0.000 0.201 110 K C 2.003 178.639 176.600 0.059 0.000 1.046 110 K CA 0.930 57.224 56.287 0.012 0.000 0.945 110 K CB 0.159 32.699 32.500 0.067 0.000 0.750 110 K HN 0.160 nan 8.250 nan 0.000 0.464 111 R N 1.080 121.607 120.500 0.046 0.000 2.060 111 R HA 0.023 4.363 4.340 0.000 0.000 0.218 111 R C 1.319 177.571 176.300 -0.080 0.000 1.200 111 R CA 1.760 57.861 56.100 0.001 0.000 0.935 111 R CB -0.187 30.106 30.300 -0.011 0.000 0.814 111 R HN -0.074 nan 8.270 nan 0.000 0.460 112 K N -0.632 119.639 120.400 -0.214 0.000 2.589 112 K HA -0.131 4.189 4.320 0.000 0.000 0.195 112 K C 0.691 176.720 176.600 -0.952 0.000 1.042 112 K CA 1.308 57.227 56.287 -0.612 0.000 0.940 112 K CB -0.026 31.936 32.500 -0.897 0.000 0.776 112 K HN 0.226 nan 8.250 nan 0.000 0.487 113 F N -2.273 117.684 119.950 0.010 0.000 2.244 113 F HA 0.141 4.668 4.527 0.000 0.000 0.272 113 F C 1.509 177.368 175.800 0.098 0.000 0.882 113 F CA -0.383 57.638 58.000 0.035 0.000 1.101 113 F CB -0.006 38.990 39.000 -0.008 0.000 1.097 113 F HN -0.226 nan 8.300 nan 0.000 0.762 114 L N 0.346 121.668 121.223 0.166 0.000 2.127 114 L HA -0.051 4.289 4.340 0.000 0.000 0.203 114 L C 2.587 179.632 176.870 0.292 0.000 1.080 114 L CA 1.261 56.143 54.840 0.070 0.000 0.768 114 L CB -0.907 40.774 42.059 -0.630 0.000 0.924 114 L HN 0.293 nan 8.230 nan 0.000 0.444 115 S N 1.245 117.066 115.700 0.201 0.000 2.421 115 S HA -0.307 4.163 4.470 0.000 0.000 0.239 115 S C 1.589 176.283 174.600 0.157 0.000 1.054 115 S CA 1.867 60.181 58.200 0.190 0.000 1.035 115 S CB -0.748 62.507 63.200 0.092 0.000 0.840 115 S HN 0.667 nan 8.310 nan 0.000 0.475 116 Q N -0.183 119.682 119.800 0.109 0.000 2.225 116 Q HA 0.605 4.945 4.340 0.000 0.000 0.222 116 Q C -0.182 175.688 176.000 -0.218 0.000 0.887 116 Q CA -0.196 55.579 55.803 -0.047 0.000 0.958 116 Q CB -0.619 28.048 28.738 -0.118 0.000 1.058 116 Q HN 0.603 nan 8.270 nan 0.000 0.459 117 F N -1.800 118.218 119.950 0.112 0.000 3.084 117 F HA 0.614 5.141 4.527 0.000 0.000 0.336 117 F C 1.217 177.125 175.800 0.179 0.000 1.230 117 F CA -1.404 56.685 58.000 0.149 0.000 0.993 117 F CB 0.658 39.792 39.000 0.224 0.000 1.496 117 F HN -0.076 nan 8.300 nan 0.000 0.522 118 G N 0.095 109.141 108.800 0.410 0.000 3.392 118 G HA2 0.213 4.173 3.960 0.000 0.000 0.247 118 G HA3 0.213 4.173 3.960 0.000 0.000 0.247 118 G C -1.413 173.510 174.900 0.038 0.000 1.161 118 G CA 0.049 45.234 45.100 0.141 0.000 1.739 118 G HN 0.261 nan 8.290 nan 0.000 0.619 119 W N -0.052 121.285 121.300 0.062 0.000 2.719 119 W HA 0.779 5.439 4.660 0.000 0.000 0.352 119 W C 0.470 177.003 176.519 0.023 0.000 1.085 119 W CA -0.920 56.442 57.345 0.029 0.000 1.187 119 W CB 1.643 31.124 29.460 0.036 0.000 1.417 119 W HN 0.215 nan 8.180 nan 0.000 0.557 120 R N 0.000 120.647 120.500 0.244 0.000 2.786 120 R HA 0.000 4.340 4.340 0.000 0.000 0.208 120 R CA 0.000 56.186 56.100 0.144 0.000 0.921 120 R CB 0.000 30.341 30.300 0.069 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535