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_D 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 -0.041 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 1.248 121.613 120.400 -0.059 0.000 2.350 16 K HA 0.516 4.837 4.320 0.000 0.000 0.241 16 K C -0.459 176.008 176.600 -0.222 0.000 0.994 16 K CA -0.828 55.364 56.287 -0.159 0.000 0.839 16 K CB 1.768 34.148 32.500 -0.200 0.000 1.244 16 K HN -0.129 nan 8.250 nan 0.000 0.443 17 R N 0.898 121.174 120.500 -0.373 0.000 2.698 17 R HA 0.408 4.748 4.340 0.000 0.000 0.275 17 R C -1.167 174.828 176.300 -0.508 0.000 1.001 17 R CA -0.791 55.125 56.100 -0.306 0.000 0.896 17 R CB 1.044 31.242 30.300 -0.170 0.000 1.218 17 R HN 0.548 nan 8.270 nan 0.000 0.462 18 Y N 2.254 122.555 120.300 0.001 0.000 2.393 18 Y HA 0.575 5.125 4.550 0.000 0.000 0.341 18 Y C 0.757 176.632 175.900 -0.041 0.000 0.988 18 Y CA -0.971 57.132 58.100 0.005 0.000 1.078 18 Y CB 1.766 40.240 38.460 0.024 0.000 1.203 18 Y HN 0.437 nan 8.280 nan 0.000 0.453 19 I N 0.400 121.018 120.570 0.079 0.000 2.436 19 I HA 0.958 5.128 4.170 0.000 0.000 0.289 19 I C -0.751 175.380 176.117 0.023 0.000 1.010 19 I CA -1.062 60.229 61.300 -0.015 0.000 1.098 19 I CB 1.836 39.803 38.000 -0.054 0.000 1.266 19 I HN 0.620 nan 8.210 nan 0.000 0.434 20 A N 6.483 129.232 122.820 -0.117 0.000 2.310 20 A HA 0.825 5.145 4.320 0.000 0.000 0.299 20 A C -0.755 176.795 177.584 -0.058 0.000 1.147 20 A CA -0.362 51.575 52.037 -0.166 0.000 0.818 20 A CB 0.471 19.285 19.000 -0.311 0.000 1.096 20 A HN 0.839 nan 8.150 nan 0.000 0.495 21 F N 0.219 120.060 119.950 -0.182 0.000 2.626 21 F HA 0.817 5.344 4.527 0.000 0.000 0.311 21 F C -0.757 174.974 175.800 -0.116 0.000 1.088 21 F CA -1.022 56.908 58.000 -0.118 0.000 0.949 21 F CB 1.730 40.694 39.000 -0.060 0.000 1.322 21 F HN 0.601 nan 8.300 nan 0.000 0.461 22 K N 2.070 122.483 120.400 0.021 0.000 2.375 22 K HA 0.744 5.064 4.320 0.000 0.000 0.249 22 K C -2.160 174.565 176.600 0.208 0.000 0.942 22 K CA -1.029 55.224 56.287 -0.057 0.000 0.806 22 K CB 2.702 35.153 32.500 -0.081 0.000 1.227 22 K HN 0.882 nan 8.250 nan 0.000 0.430 23 V N 5.198 125.251 119.914 0.231 0.000 2.459 23 V HA 0.480 4.600 4.120 0.000 0.000 0.295 23 V C -0.979 175.245 176.094 0.217 0.000 1.029 23 V CA -0.822 61.648 62.300 0.283 0.000 0.874 23 V CB 1.328 33.391 31.823 0.401 0.000 0.985 23 V HN 0.648 nan 8.190 nan 0.000 0.438 24 I N 6.435 127.114 120.570 0.182 0.000 2.306 24 I HA 0.581 4.751 4.170 0.000 0.000 0.288 24 I C 0.231 176.440 176.117 0.154 0.000 1.036 24 I CA 0.392 61.779 61.300 0.144 0.000 1.221 24 I CB 0.296 38.362 38.000 0.110 0.000 1.385 24 I HN 0.772 nan 8.210 nan 0.000 0.472 25 S N 3.839 119.622 115.700 0.139 0.000 2.625 25 S HA 0.369 4.840 4.470 0.000 0.000 0.271 25 S C 0.693 175.313 174.600 0.034 0.000 1.161 25 S CA -0.342 57.929 58.200 0.120 0.000 0.820 25 S CB 1.845 65.179 63.200 0.222 0.000 1.137 25 S HN 0.569 nan 8.310 nan 0.000 0.470 26 E N 1.383 121.588 120.200 0.008 0.000 2.107 26 E HA 0.062 4.412 4.350 0.000 0.000 0.191 26 E C 0.634 177.183 176.600 -0.085 0.000 0.982 26 E CA 1.244 57.631 56.400 -0.023 0.000 0.809 26 E CB 0.066 29.760 29.700 -0.010 0.000 0.756 26 E HN 0.653 nan 8.360 nan 0.000 0.459 27 N N -0.396 118.189 118.700 -0.193 0.000 2.545 27 N HA 0.141 4.881 4.740 0.000 0.000 0.289 27 N C -0.515 174.685 175.510 -0.517 0.000 1.279 27 N CA -0.712 52.159 53.050 -0.298 0.000 0.824 27 N CB 0.653 38.969 38.487 -0.285 0.000 1.395 27 N HN -0.209 nan 8.380 nan 0.000 0.526 28 Q N -0.344 119.224 119.800 -0.387 0.000 2.368 28 Q HA 0.421 4.761 4.340 0.000 0.000 0.237 28 Q C -0.914 174.814 176.000 -0.453 0.000 0.987 28 Q CA 0.204 55.832 55.803 -0.292 0.000 0.896 28 Q CB 0.384 29.068 28.738 -0.092 0.000 1.241 28 Q HN 0.538 nan 8.270 nan 0.000 0.485 29 F N 0.571 120.618 119.950 0.161 0.000 2.613 29 F HA 0.297 4.824 4.527 0.000 0.000 0.310 29 F C 0.342 176.283 175.800 0.236 0.000 1.085 29 F CA -1.171 56.916 58.000 0.147 0.000 0.945 29 F CB 1.385 40.450 39.000 0.109 0.000 1.298 29 F HN 0.452 nan 8.300 nan 0.000 0.455 30 N N 1.309 120.218 118.700 0.349 0.000 2.443 30 N HA 0.318 5.058 4.740 0.000 0.000 0.293 30 N C 0.320 175.909 175.510 0.131 0.000 1.159 30 N CA -0.616 52.598 53.050 0.274 0.000 0.904 30 N CB 1.902 40.485 38.487 0.160 0.000 1.214 30 N HN 0.572 nan 8.380 nan 0.000 0.513 31 K N 0.620 121.149 120.400 0.215 0.000 2.066 31 K HA -0.279 4.042 4.320 0.000 0.000 0.221 31 K C 0.815 177.362 176.600 -0.089 0.000 1.056 31 K CA 2.821 59.156 56.287 0.079 0.000 0.950 31 K CB -0.315 32.261 32.500 0.126 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 -0.036 0.000 2.133 32 D HA -0.155 4.485 4.640 0.000 0.000 0.195 32 D C 1.851 178.096 176.300 -0.091 0.000 0.997 32 D CA 1.376 55.340 54.000 -0.061 0.000 0.840 32 D CB 0.001 40.786 40.800 -0.024 0.000 0.947 32 D HN 0.332 nan 8.370 nan 0.000 0.452 33 E N -0.143 120.008 120.200 -0.082 0.000 2.015 33 E HA -0.144 4.206 4.350 0.000 0.000 0.191 33 E C 2.307 178.765 176.600 -0.237 0.000 0.991 33 E CA 1.014 57.344 56.400 -0.117 0.000 0.802 33 E CB -0.166 29.511 29.700 -0.038 0.000 0.759 33 E HN 0.439 nan 8.360 nan 0.000 0.447 34 I N 0.032 120.389 120.570 -0.355 0.000 2.493 34 I HA -0.189 3.981 4.170 0.000 0.000 0.254 34 I C 2.167 178.095 176.117 -0.315 0.000 1.160 34 I CA 1.471 62.510 61.300 -0.435 0.000 1.445 34 I CB -0.210 37.395 38.000 -0.658 0.000 1.086 34 I HN -0.085 nan 8.210 nan 0.000 0.433 35 K N 1.209 121.450 120.400 -0.265 0.000 2.002 35 K HA -0.290 4.030 4.320 0.000 0.000 0.209 35 K C 2.276 178.820 176.600 -0.094 0.000 1.048 35 K CA 2.065 58.242 56.287 -0.183 0.000 0.930 35 K CB -0.297 32.093 32.500 -0.184 0.000 0.714 35 K HN 0.636 nan 8.250 nan 0.000 0.438 36 E N -0.046 120.100 120.200 -0.089 0.000 2.051 36 E HA -0.216 4.134 4.350 0.000 0.000 0.192 36 E C 1.844 178.450 176.600 0.011 0.000 0.991 36 E CA 1.180 57.571 56.400 -0.016 0.000 0.799 36 E CB -0.208 29.470 29.700 -0.037 0.000 0.748 36 E HN 0.432 nan 8.360 nan 0.000 0.449 37 A N 1.379 124.145 122.820 -0.090 0.000 1.873 37 A HA -0.230 4.090 4.320 0.000 0.000 0.218 37 A C 2.229 179.758 177.584 -0.091 0.000 1.193 37 A CA 1.816 53.782 52.037 -0.118 0.000 0.629 37 A CB -0.905 17.959 19.000 -0.227 0.000 0.826 37 A HN 0.405 nan 8.150 nan 0.000 0.447 38 I N -2.888 117.613 120.570 -0.114 0.000 2.315 38 I HA -0.306 3.864 4.170 0.000 0.000 0.251 38 I C 2.413 178.531 176.117 0.001 0.000 1.125 38 I CA 1.483 62.718 61.300 -0.108 0.000 1.392 38 I CB -0.267 37.653 38.000 -0.134 0.000 1.065 38 I HN 0.609 nan 8.210 nan 0.000 0.424 39 W N 1.835 123.076 121.300 -0.099 0.000 2.413 39 W HA -0.119 4.541 4.660 0.000 0.000 0.315 39 W C 2.586 179.074 176.519 -0.052 0.000 1.186 39 W CA 1.168 58.483 57.345 -0.050 0.000 1.326 39 W CB -0.601 28.846 29.460 -0.021 0.000 1.153 39 W HN 0.078 nan 8.180 nan 0.000 0.489 40 N N 0.284 119.040 118.700 0.094 0.000 2.137 40 N HA -0.226 4.514 4.740 0.000 0.000 0.190 40 N C 1.593 177.049 175.510 -0.090 0.000 1.017 40 N CA 1.983 55.029 53.050 -0.007 0.000 0.859 40 N CB -0.990 37.505 38.487 0.014 0.000 1.002 40 N HN 0.186 nan 8.380 nan 0.000 0.428 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 2.712 180.217 177.584 -0.133 0.000 1.191 41 A CA 1.484 53.455 52.037 -0.110 0.000 0.623 41 A CB -1.001 17.927 19.000 -0.121 0.000 0.826 41 A HN 0.468 nan 8.150 nan 0.000 0.444 42 C N -0.671 118.510 119.300 -0.200 0.000 2.435 42 C HA 0.010 4.471 4.460 0.000 0.000 0.279 42 C C 2.545 177.369 174.990 -0.277 0.000 1.321 42 C CA 0.511 59.385 59.018 -0.240 0.000 1.752 42 C CB -1.246 26.294 27.740 -0.333 0.000 1.959 42 C HN 0.541 nan 8.230 nan 0.000 0.500 43 L N 0.970 121.991 121.223 -0.336 0.000 2.005 43 L HA -0.084 4.256 4.340 0.000 0.000 0.207 43 L C 2.754 179.529 176.870 -0.158 0.000 1.072 43 L CA 1.826 56.492 54.840 -0.290 0.000 0.744 43 L CB -1.301 40.597 42.059 -0.269 0.000 0.895 43 L HN 0.390 nan 8.230 nan 0.000 0.433 44 R N -1.074 119.358 120.500 -0.113 0.000 2.073 44 R HA -0.128 4.212 4.340 0.000 0.000 0.234 44 R C 2.135 178.407 176.300 -0.047 0.000 1.134 44 R CA 1.907 57.967 56.100 -0.066 0.000 0.952 44 R CB -0.482 29.789 30.300 -0.048 0.000 0.850 44 R HN 0.365 nan 8.270 nan 0.000 0.433 45 T N 1.146 115.676 114.554 -0.039 0.000 2.851 45 T HA 0.039 4.389 4.350 0.000 0.000 0.262 45 T C 1.778 176.465 174.700 -0.021 0.000 1.043 45 T CA 0.876 62.985 62.100 0.016 0.000 1.140 45 T CB 0.073 68.996 68.868 0.092 0.000 0.872 45 T HN 0.115 nan 8.240 nan 0.000 0.446 46 L N 0.152 121.330 121.223 -0.075 0.000 2.554 46 L HA 0.364 4.704 4.340 0.000 0.000 0.225 46 L C 1.318 178.113 176.870 -0.126 0.000 1.104 46 L CA -0.184 54.591 54.840 -0.108 0.000 0.866 46 L CB -0.551 41.422 42.059 -0.142 0.000 1.047 46 L HN 0.429 nan 8.230 nan 0.000 0.468 47 G N 0.727 109.450 108.800 -0.129 0.000 2.814 47 G HA2 -0.251 3.710 3.960 0.000 0.000 0.677 47 G HA3 -0.251 3.710 3.960 0.000 0.000 0.677 47 G C 0.267 175.074 174.900 -0.156 0.000 1.429 47 G CA -0.058 44.970 45.100 -0.121 0.000 0.868 47 G HN 0.262 nan 8.290 nan 0.000 0.553 48 E N -0.570 119.554 120.200 -0.127 0.000 2.085 48 E HA -0.137 4.213 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 1.340 57.664 56.400 -0.126 0.000 0.801 48 E CB 0.003 29.663 29.700 -0.066 0.000 0.743 48 E HN 0.456 nan 8.360 nan 0.000 0.453 49 L N 0.151 121.316 121.223 -0.098 0.000 1.994 49 L HA -0.127 4.213 4.340 0.000 0.000 0.208 49 L C 2.418 179.207 176.870 -0.134 0.000 1.071 49 L CA 1.620 56.404 54.840 -0.093 0.000 0.745 49 L CB -0.657 41.359 42.059 -0.073 0.000 0.892 49 L HN 0.230 nan 8.230 nan 0.000 0.431 50 G N -1.227 107.480 108.800 -0.153 0.000 2.476 50 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 50 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 50 G C 1.428 176.176 174.900 -0.254 0.000 1.164 50 G CA 1.342 46.318 45.100 -0.207 0.000 0.768 50 G HN 0.393 nan 8.290 nan 0.000 0.560 51 T N 1.731 116.141 114.554 -0.239 0.000 2.720 51 T HA -0.016 4.334 4.350 0.000 0.000 0.268 51 T C 2.799 177.386 174.700 -0.189 0.000 1.037 51 T CA 1.571 63.509 62.100 -0.271 0.000 1.144 51 T CB -0.415 68.202 68.868 -0.419 0.000 0.864 51 T HN 0.403 nan 8.240 nan 0.000 0.444 52 A N 1.895 124.626 122.820 -0.148 0.000 1.940 52 A HA -0.173 4.147 4.320 0.000 0.000 0.219 52 A C 2.249 179.769 177.584 -0.107 0.000 1.176 52 A CA 1.706 53.691 52.037 -0.087 0.000 0.631 52 A CB -0.412 18.549 19.000 -0.065 0.000 0.814 52 A HN 0.533 nan 8.150 nan 0.000 0.446 53 K N -0.375 119.913 120.400 -0.187 0.000 2.076 53 K HA 0.127 4.447 4.320 0.000 0.000 0.204 53 K C 2.271 178.714 176.600 -0.262 0.000 1.051 53 K CA 0.965 57.116 56.287 -0.228 0.000 0.949 53 K CB -0.290 31.993 32.500 -0.362 0.000 0.726 53 K HN 0.381 nan 8.250 nan 0.000 0.443 54 A N 1.802 124.395 122.820 -0.378 0.000 1.969 54 A HA -0.138 4.182 4.320 0.000 0.000 0.218 54 A C 0.246 177.804 177.584 -0.042 0.000 1.169 54 A CA 0.914 52.833 52.037 -0.195 0.000 0.635 54 A CB -0.423 18.463 19.000 -0.191 0.000 0.810 54 A HN 0.332 nan 8.150 nan 0.000 0.445 55 K N -1.500 118.877 120.400 -0.038 0.000 3.689 55 K HA -0.132 4.189 4.320 0.000 0.000 0.276 55 K C -2.731 173.924 176.600 0.092 0.000 0.932 55 K CA 0.463 56.765 56.287 0.026 0.000 0.758 55 K CB -1.755 30.747 32.500 0.003 0.000 1.500 55 K HN 0.377 nan 8.250 nan 0.000 0.448 56 P HA 0.107 nan 4.420 nan 0.000 0.282 56 P C -0.790 176.781 177.300 0.452 0.000 1.274 56 P CA -0.110 63.113 63.100 0.205 0.000 0.770 56 P CB 0.508 32.278 31.700 0.118 0.000 0.867 57 W N 5.380 126.732 121.300 0.087 0.000 2.739 57 W HA 0.422 5.082 4.660 0.000 0.000 0.331 57 W C -1.294 175.296 176.519 0.120 0.000 1.049 57 W CA -1.162 56.248 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 0.150 nan 8.180 nan 0.000 0.477 58 L N 8.645 129.630 121.223 -0.398 0.000 2.328 58 L HA 0.099 4.439 4.340 0.000 0.000 0.280 58 L C 1.368 177.989 176.870 -0.416 0.000 1.111 58 L CA -0.065 54.596 54.840 -0.297 0.000 0.909 58 L CB 0.232 42.109 42.059 -0.303 0.000 1.277 58 L HN 0.662 nan 8.230 nan 0.000 0.433 59 I N 1.177 121.683 120.570 -0.108 0.000 2.252 59 I HA -0.024 4.147 4.170 0.000 0.000 0.245 59 I C 0.623 176.764 176.117 0.041 0.000 1.102 59 I CA 0.950 62.240 61.300 -0.017 0.000 1.385 59 I CB -0.069 38.041 38.000 0.182 0.000 1.064 59 I HN 0.483 nan 8.210 nan 0.000 0.414 60 K N 0.231 120.717 120.400 0.144 0.000 2.557 60 K HA 0.397 4.717 4.320 0.000 0.000 0.261 60 K C -2.154 174.659 176.600 0.355 0.000 0.932 60 K CA -0.663 55.755 56.287 0.219 0.000 0.829 60 K CB 2.630 35.294 32.500 0.274 0.000 1.358 60 K HN 0.098 nan 8.250 nan 0.000 0.430 61 F N 3.498 123.522 119.950 0.124 0.000 2.612 61 F HA 0.247 4.774 4.527 0.000 0.000 0.332 61 F C -0.869 174.973 175.800 0.070 0.000 1.167 61 F CA -0.766 57.306 58.000 0.120 0.000 0.970 61 F CB 1.280 40.345 39.000 0.109 0.000 1.234 61 F HN 0.495 nan 8.300 nan 0.000 0.453 62 D N 5.429 125.557 120.400 -0.452 0.000 2.383 62 D HA 0.044 4.684 4.640 0.000 0.000 0.245 62 D C 1.065 176.918 176.300 -0.745 0.000 1.263 62 D CA 0.487 54.180 54.000 -0.513 0.000 0.936 62 D CB 0.656 41.231 40.800 -0.375 0.000 1.053 62 D HN 0.735 nan 8.370 nan 0.000 0.507 63 E N 1.446 121.343 120.200 -0.504 0.000 2.219 63 E HA -0.209 4.142 4.350 0.000 0.000 0.198 63 E C 1.396 177.888 176.600 -0.179 0.000 0.998 63 E CA 1.008 57.248 56.400 -0.267 0.000 0.818 63 E CB 0.186 29.888 29.700 0.004 0.000 0.741 63 E HN 0.444 nan 8.360 nan 0.000 0.477 64 T N -0.031 114.410 114.554 -0.187 0.000 2.770 64 T HA -0.095 4.255 4.350 0.000 0.000 0.263 64 T C 1.993 176.641 174.700 -0.087 0.000 1.039 64 T CA 1.724 63.758 62.100 -0.111 0.000 1.142 64 T CB -0.060 68.745 68.868 -0.106 0.000 0.868 64 T HN 0.311 nan 8.240 nan 0.000 0.435 65 T N -0.631 113.853 114.554 -0.117 0.000 3.163 65 T HA 0.178 4.528 4.350 0.000 0.000 0.252 65 T C 0.274 174.906 174.700 -0.112 0.000 1.056 65 T CA -0.153 61.924 62.100 -0.039 0.000 0.947 65 T CB -0.140 68.771 68.868 0.072 0.000 1.016 65 T HN 0.338 nan 8.240 nan 0.000 0.554 66 Q N 1.115 120.792 119.800 -0.205 0.000 2.423 66 Q HA -0.128 4.212 4.340 0.000 0.000 0.332 66 Q C -0.537 175.338 176.000 -0.209 0.000 1.355 66 Q CA 0.997 56.720 55.803 -0.135 0.000 0.947 66 Q CB -2.487 26.325 28.738 0.122 0.000 1.189 66 Q HN 0.670 nan 8.270 nan 0.000 0.418 67 T N -1.345 112.928 114.554 -0.469 0.000 2.906 67 T HA 0.877 5.227 4.350 0.000 0.000 0.295 67 T C 0.291 174.665 174.700 -0.544 0.000 1.075 67 T CA -0.068 61.703 62.100 -0.549 0.000 1.005 67 T CB 2.334 70.908 68.868 -0.490 0.000 1.136 67 T HN 0.457 nan 8.240 nan 0.000 0.498 68 G N 0.463 108.716 108.800 -0.911 0.000 2.559 68 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 68 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 68 G C -2.070 172.552 174.900 -0.463 0.000 1.424 68 G CA -0.695 44.090 45.100 -0.526 0.000 0.786 68 G HN 0.736 nan 8.290 nan 0.000 0.485 69 I N 0.146 120.747 120.570 0.050 0.000 2.608 69 I HA 0.567 4.737 4.170 0.000 0.000 0.295 69 I C -0.631 175.667 176.117 0.303 0.000 1.049 69 I CA -0.888 60.497 61.300 0.141 0.000 1.063 69 I CB 2.360 40.383 38.000 0.039 0.000 1.248 69 I HN 0.229 nan 8.210 nan 0.000 0.424 70 I N 4.321 125.058 120.570 0.277 0.000 2.608 70 I HA 0.474 4.644 4.170 0.000 0.000 0.295 70 I C -0.422 175.802 176.117 0.178 0.000 1.049 70 I CA -0.705 60.714 61.300 0.198 0.000 1.063 70 I CB 2.538 40.593 38.000 0.092 0.000 1.248 70 I HN 0.552 nan 8.210 nan 0.000 0.424 71 R N 3.683 124.282 120.500 0.165 0.000 2.664 71 R HA 0.770 5.110 4.340 0.000 0.000 0.286 71 R C -0.946 175.348 176.300 -0.010 0.000 0.967 71 R CA -0.221 55.870 56.100 -0.015 0.000 0.933 71 R CB 1.854 32.197 30.300 0.072 0.000 1.146 71 R HN 0.810 nan 8.270 nan 0.000 0.468 72 S N 1.661 117.287 115.700 -0.123 0.000 2.588 72 S HA 0.154 4.624 4.470 0.000 0.000 0.269 72 S C -1.286 173.269 174.600 -0.075 0.000 1.157 72 S CA -1.100 57.069 58.200 -0.052 0.000 0.824 72 S CB 1.423 64.602 63.200 -0.036 0.000 1.126 72 S HN 0.724 nan 8.310 nan 0.000 0.464 73 D N 0.557 120.955 120.400 -0.004 0.000 2.488 73 D HA 0.028 4.668 4.640 0.000 0.000 0.238 73 D C 1.283 177.562 176.300 -0.035 0.000 1.138 73 D CA 0.055 54.062 54.000 0.012 0.000 0.873 73 D CB 0.674 41.555 40.800 0.135 0.000 1.183 73 D HN 0.664 nan 8.370 nan 0.000 0.458 74 R N 3.067 123.527 120.500 -0.067 0.000 2.139 74 R HA -0.156 4.184 4.340 0.000 0.000 0.243 74 R C 0.833 177.062 176.300 -0.120 0.000 1.145 74 R CA 1.150 57.196 56.100 -0.090 0.000 0.976 74 R CB 0.084 30.345 30.300 -0.066 0.000 0.866 74 R HN 0.485 nan 8.270 nan 0.000 0.449 75 N N -0.477 118.120 118.700 -0.172 0.000 2.322 75 N HA -0.026 4.715 4.740 0.000 0.000 0.194 75 N C -0.107 175.082 175.510 -0.536 0.000 1.126 75 N CA 0.429 53.285 53.050 -0.323 0.000 0.845 75 N CB 0.540 38.792 38.487 -0.392 0.000 0.976 75 N HN 0.336 nan 8.380 nan 0.000 0.475 76 H N -0.717 118.318 119.070 -0.058 0.000 2.885 76 H HA 0.217 4.773 4.556 0.000 0.000 0.254 76 H C 1.612 176.885 175.328 -0.091 0.000 1.185 76 H CA -0.174 55.841 56.048 -0.054 0.000 1.029 76 H CB 0.560 30.291 29.762 -0.053 0.000 1.743 76 H HN -0.111 nan 8.280 nan 0.000 0.632 77 V N 0.329 120.178 119.914 -0.108 0.000 2.252 77 V HA -0.311 3.809 4.120 0.000 0.000 0.249 77 V C 1.766 177.699 176.094 -0.269 0.000 1.056 77 V CA 1.912 64.057 62.300 -0.259 0.000 1.022 77 V CB -0.616 30.916 31.823 -0.485 0.000 0.641 77 V HN 0.384 nan 8.190 nan 0.000 0.445 78 Y N 0.191 120.508 120.300 0.028 0.000 2.639 78 Y HA -0.087 4.463 4.550 0.000 0.000 0.297 78 Y C 2.250 178.201 175.900 0.085 0.000 1.151 78 Y CA 0.709 58.838 58.100 0.049 0.000 1.335 78 Y CB -0.513 37.966 38.460 0.032 0.000 0.994 78 Y HN 0.381 nan 8.280 nan 0.000 0.548 79 D N -1.242 119.254 120.400 0.160 0.000 2.240 79 D HA -0.049 4.591 4.640 0.000 0.000 0.206 79 D C 2.223 178.592 176.300 0.115 0.000 0.963 79 D CA 0.790 54.868 54.000 0.130 0.000 0.863 79 D CB 0.063 40.920 40.800 0.095 0.000 0.973 79 D HN 0.185 nan 8.370 nan 0.000 0.501 80 V N 1.417 121.362 119.914 0.053 0.000 2.453 80 V HA -0.139 3.981 4.120 0.000 0.000 0.247 80 V C 2.496 178.595 176.094 0.008 0.000 1.048 80 V CA 0.856 63.157 62.300 0.001 0.000 1.049 80 V CB -0.171 31.631 31.823 -0.035 0.000 0.672 80 V HN 0.130 nan 8.190 nan 0.000 0.457 81 I N -0.628 119.967 120.570 0.041 0.000 2.133 81 I HA -0.249 3.921 4.170 0.000 0.000 0.238 81 I C 2.344 178.511 176.117 0.084 0.000 1.074 81 I CA 1.965 63.295 61.300 0.050 0.000 1.342 81 I CB -0.417 37.651 38.000 0.114 0.000 1.053 81 I HN 0.299 nan 8.210 nan 0.000 0.404 82 F N 1.482 121.449 119.950 0.028 0.000 2.147 82 F HA -0.334 4.193 4.527 0.000 0.000 0.301 82 F C 2.605 178.391 175.800 -0.023 0.000 1.084 82 F CA 2.038 60.046 58.000 0.014 0.000 1.268 82 F CB -0.157 38.858 39.000 0.024 0.000 1.009 82 F HN -0.025 nan 8.300 nan 0.000 0.486 83 S N 0.497 116.286 115.700 0.147 0.000 2.371 83 S HA -0.083 4.387 4.470 0.000 0.000 0.224 83 S C 1.999 176.546 174.600 -0.088 0.000 1.029 83 S CA 1.242 59.460 58.200 0.031 0.000 0.978 83 S CB -0.404 62.806 63.200 0.016 0.000 0.833 83 S HN 0.363 nan 8.310 nan 0.000 0.466 84 L N 1.160 122.321 121.223 -0.103 0.000 2.141 84 L HA -0.092 4.248 4.340 0.000 0.000 0.209 84 L C 2.545 179.330 176.870 -0.143 0.000 1.094 84 L CA 1.062 55.813 54.840 -0.148 0.000 0.763 84 L CB -1.145 40.806 42.059 -0.180 0.000 0.908 84 L HN 0.290 nan 8.230 nan 0.000 0.437 85 T N 0.197 114.659 114.554 -0.154 0.000 2.788 85 T HA -0.096 4.254 4.350 0.000 0.000 0.268 85 T C 1.698 176.287 174.700 -0.185 0.000 1.044 85 T CA 0.813 62.815 62.100 -0.165 0.000 1.139 85 T CB -0.074 68.671 68.868 -0.205 0.000 0.867 85 T HN 0.037 nan 8.240 nan 0.000 0.454 86 L N 1.503 122.587 121.223 -0.231 0.000 2.622 86 L HA 0.112 4.452 4.340 0.000 0.000 0.233 86 L C 0.626 177.424 176.870 -0.120 0.000 1.156 86 L CA 0.414 55.141 54.840 -0.189 0.000 0.866 86 L CB -1.386 40.556 42.059 -0.196 0.000 0.980 86 L HN 0.123 nan 8.230 nan 0.000 0.448 87 V N 0.052 119.898 119.914 -0.114 0.000 2.409 87 V HA -0.030 4.091 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 0.570 62.814 62.300 -0.095 0.000 1.066 87 V CB 0.436 32.191 31.823 -0.114 0.000 1.021 87 V HN 0.389 nan 8.190 nan 0.000 0.476 88 S N 4.067 119.734 115.700 -0.054 0.000 2.329 88 S HA -0.054 4.417 4.470 0.000 0.000 0.215 88 S C 0.654 175.245 174.600 -0.015 0.000 1.031 88 S CA 1.287 59.469 58.200 -0.031 0.000 0.985 88 S CB 0.106 63.291 63.200 -0.025 0.000 0.917 88 S HN 1.022 nan 8.310 nan 0.000 0.441 89 D N -0.990 119.398 120.400 -0.021 0.000 2.531 89 D HA 0.489 5.129 4.640 0.000 0.000 0.244 89 D C -0.892 175.375 176.300 -0.054 0.000 1.090 89 D CA -0.848 53.150 54.000 -0.003 0.000 0.989 89 D CB 1.186 41.997 40.800 0.018 0.000 1.433 89 D HN 0.171 nan 8.370 nan 0.000 0.492 90 I N 1.859 122.383 120.570 -0.076 0.000 2.540 90 I HA 0.369 4.539 4.170 0.000 0.000 0.280 90 I C -0.885 175.140 176.117 -0.154 0.000 1.083 90 I CA -0.215 60.956 61.300 -0.215 0.000 1.080 90 I CB 0.123 37.838 38.000 -0.475 0.000 1.205 90 I HN 0.736 nan 8.210 nan 0.000 0.459 91 N N 5.274 123.933 118.700 -0.067 0.000 2.862 91 N HA -0.149 4.591 4.740 0.000 0.000 0.246 91 N C 0.996 176.547 175.510 0.068 0.000 1.111 91 N CA 1.271 54.327 53.050 0.010 0.000 0.688 91 N CB -0.966 37.546 38.487 0.041 0.000 1.018 91 N HN 1.277 nan 8.380 nan 0.000 0.556 92 G N -1.092 107.736 108.800 0.048 0.000 2.304 92 G HA2 -0.361 3.599 3.960 0.000 0.000 0.252 92 G HA3 -0.361 3.599 3.960 0.000 0.000 0.252 92 G C 0.078 175.028 174.900 0.083 0.000 1.014 92 G CA 0.577 45.710 45.100 0.056 0.000 0.619 92 G HN 0.563 nan 8.290 nan 0.000 0.525 93 N N 1.012 119.799 118.700 0.144 0.000 2.414 93 N HA 0.467 5.207 4.740 0.000 0.000 0.256 93 N C 0.018 175.642 175.510 0.191 0.000 1.029 93 N CA -0.287 52.873 53.050 0.182 0.000 0.948 93 N CB 1.375 40.029 38.487 0.278 0.000 1.102 93 N HN 0.434 nan 8.380 nan 0.000 0.496 94 K N 1.840 122.313 120.400 0.121 0.000 2.484 94 K HA 0.343 4.663 4.320 0.000 0.000 0.280 94 K C -0.824 175.864 176.600 0.147 0.000 1.013 94 K CA 0.147 56.495 56.287 0.100 0.000 1.029 94 K CB 0.187 32.726 32.500 0.065 0.000 0.902 94 K HN 0.667 nan 8.250 nan 0.000 0.481 95 A N 3.865 126.764 122.820 0.131 0.000 2.599 95 A HA 0.507 4.827 4.320 0.000 0.000 0.294 95 A C -1.587 176.050 177.584 0.089 0.000 1.055 95 A CA -0.904 51.233 52.037 0.167 0.000 0.683 95 A CB 0.658 19.863 19.000 0.342 0.000 1.278 95 A HN 0.720 nan 8.150 nan 0.000 0.412 96 I N -0.294 120.331 120.570 0.092 0.000 2.785 96 I HA 0.867 5.037 4.170 0.000 0.000 0.302 96 I C -0.731 175.430 176.117 0.073 0.000 1.069 96 I CA -0.862 60.467 61.300 0.049 0.000 1.045 96 I CB 2.045 40.066 38.000 0.036 0.000 1.236 96 I HN 0.893 nan 8.210 nan 0.000 0.429 97 I N 4.595 125.189 120.570 0.039 0.000 2.447 97 I HA 0.595 4.765 4.170 0.000 0.000 0.287 97 I C -1.365 174.788 176.117 0.061 0.000 1.023 97 I CA -0.542 60.806 61.300 0.081 0.000 1.083 97 I CB 1.324 39.331 38.000 0.012 0.000 1.245 97 I HN 0.946 nan 8.210 nan 0.000 0.434 98 K N 7.344 127.810 120.400 0.110 0.000 2.316 98 K HA 0.627 4.947 4.320 0.000 0.000 0.251 98 K C -0.859 175.803 176.600 0.105 0.000 0.934 98 K CA -0.818 55.515 56.287 0.078 0.000 0.802 98 K CB 2.276 34.816 32.500 0.067 0.000 1.171 98 K HN 0.506 nan 8.250 nan 0.000 0.426 99 V N 1.948 121.900 119.914 0.064 0.000 2.715 99 V HA 0.142 4.262 4.120 0.000 0.000 0.299 99 V C 0.763 176.854 176.094 -0.005 0.000 1.054 99 V CA -0.323 62.002 62.300 0.042 0.000 1.077 99 V CB 0.343 32.167 31.823 0.002 0.000 0.972 99 V HN 0.920 nan 8.190 nan 0.000 0.484 100 L N 3.319 124.490 121.223 -0.087 0.000 2.408 100 L HA 0.635 4.975 4.340 0.000 0.000 0.215 100 L C 1.146 177.740 176.870 -0.459 0.000 1.081 100 L CA 0.800 55.567 54.840 -0.122 0.000 0.840 100 L CB -0.098 41.928 42.059 -0.055 0.000 1.002 100 L HN 1.074 nan 8.230 nan 0.000 0.468 101 G N 0.076 108.479 108.800 -0.663 0.000 2.358 101 G HA2 0.335 4.296 3.960 0.000 0.000 0.303 101 G HA3 0.335 4.296 3.960 0.000 0.000 0.303 101 G C -1.489 173.030 174.900 -0.635 0.000 1.537 101 G CA -0.207 44.357 45.100 -0.893 0.000 0.928 101 G HN -0.104 nan 8.290 nan 0.000 0.656 102 V N -1.663 118.072 119.914 -0.298 0.000 2.966 102 V HA 0.996 5.116 4.120 0.000 0.000 0.317 102 V C 0.278 176.372 176.094 0.001 0.000 1.070 102 V CA -0.010 62.208 62.300 -0.138 0.000 1.008 102 V CB 1.608 33.355 31.823 -0.127 0.000 1.070 102 V HN 2.109 nan 8.190 nan 0.000 0.457 103 S N 0.570 116.311 115.700 0.069 0.000 2.578 103 S HA 0.613 5.083 4.470 0.000 0.000 0.272 103 S C 0.645 175.349 174.600 0.173 0.000 1.145 103 S CA 0.094 58.384 58.200 0.150 0.000 0.835 103 S CB 1.136 64.467 63.200 0.219 0.000 1.104 103 S HN 1.648 nan 8.310 nan 0.000 0.458 104 G N 1.639 110.533 108.800 0.156 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 0.761 175.822 174.900 0.269 0.000 1.239 104 G CA 1.585 46.783 45.100 0.163 0.000 0.798 104 G HN 1.239 nan 8.290 nan 0.000 0.557 105 T N -2.142 112.525 114.554 0.187 0.000 2.936 105 T HA 0.566 4.916 4.350 0.000 0.000 0.282 105 T C 1.412 176.096 174.700 -0.027 0.000 1.003 105 T CA -0.759 61.409 62.100 0.114 0.000 1.005 105 T CB 1.863 70.764 68.868 0.055 0.000 1.097 105 T HN 0.013 nan 8.240 nan 0.000 0.532 106 I N 0.362 120.760 120.570 -0.286 0.000 2.286 106 I HA -0.047 4.123 4.170 0.000 0.000 0.245 106 I C 2.821 178.880 176.117 -0.096 0.000 1.104 106 I CA 0.801 61.905 61.300 -0.326 0.000 1.397 106 I CB -0.326 37.409 38.000 -0.440 0.000 1.072 106 I HN 0.695 nan 8.210 nan 0.000 0.417 107 K N 1.436 121.804 120.400 -0.052 0.000 2.063 107 K HA -0.211 4.110 4.320 0.000 0.000 0.208 107 K C 2.257 178.870 176.600 0.022 0.000 1.048 107 K CA 1.466 57.754 56.287 0.002 0.000 0.928 107 K CB -0.291 32.213 32.500 0.007 0.000 0.713 107 K HN 0.109 nan 8.250 nan 0.000 0.442 108 R N 1.019 121.536 120.500 0.028 0.000 2.096 108 R HA -0.096 4.245 4.340 0.000 0.000 0.235 108 R C 2.229 178.583 176.300 0.090 0.000 1.127 108 R CA 0.761 56.892 56.100 0.052 0.000 0.968 108 R CB -0.531 29.810 30.300 0.067 0.000 0.861 108 R HN 0.304 nan 8.270 nan 0.000 0.440 109 L N 0.979 122.269 121.223 0.112 0.000 2.068 109 L HA -0.096 4.244 4.340 0.000 0.000 0.204 109 L C 2.001 178.974 176.870 0.172 0.000 1.076 109 L CA 1.689 56.655 54.840 0.209 0.000 0.753 109 L CB -0.682 41.455 42.059 0.130 0.000 0.910 109 L HN 0.073 nan 8.230 nan 0.000 0.439 110 K N -0.375 120.053 120.400 0.047 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 0.923 57.219 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 0.157 nan 8.250 nan 0.000 0.464 111 R N 1.032 121.561 120.500 0.048 0.000 2.060 111 R HA 0.026 4.366 4.340 0.000 0.000 0.218 111 R C 1.333 177.586 176.300 -0.079 0.000 1.200 111 R CA 1.741 57.843 56.100 0.002 0.000 0.935 111 R CB -0.152 30.141 30.300 -0.011 0.000 0.814 111 R HN -0.072 nan 8.270 nan 0.000 0.460 112 K N -0.626 119.646 120.400 -0.212 0.000 2.589 112 K HA -0.140 4.181 4.320 0.000 0.000 0.195 112 K C 0.701 176.736 176.600 -0.941 0.000 1.042 112 K CA 1.311 57.235 56.287 -0.605 0.000 0.940 112 K CB -0.023 31.946 32.500 -0.885 0.000 0.776 112 K HN 0.222 nan 8.250 nan 0.000 0.487 113 F N -2.282 117.674 119.950 0.011 0.000 2.244 113 F HA 0.141 4.668 4.527 0.000 0.000 0.272 113 F C 1.512 177.370 175.800 0.098 0.000 0.882 113 F CA -0.385 57.636 58.000 0.035 0.000 1.101 113 F CB -0.006 38.989 39.000 -0.008 0.000 1.097 113 F HN -0.227 nan 8.300 nan 0.000 0.762 114 L N 0.348 121.670 121.223 0.165 0.000 2.127 114 L HA -0.050 4.290 4.340 0.000 0.000 0.203 114 L C 2.583 179.627 176.870 0.291 0.000 1.080 114 L CA 1.257 56.138 54.840 0.069 0.000 0.768 114 L CB -0.903 40.779 42.059 -0.627 0.000 0.924 114 L HN 0.293 nan 8.230 nan 0.000 0.444 115 S N 1.238 117.059 115.700 0.201 0.000 2.421 115 S HA -0.304 4.166 4.470 0.000 0.000 0.239 115 S C 1.587 176.281 174.600 0.157 0.000 1.054 115 S CA 1.853 60.168 58.200 0.191 0.000 1.035 115 S CB -0.741 62.515 63.200 0.093 0.000 0.840 115 S HN 0.666 nan 8.310 nan 0.000 0.475 116 Q N -0.184 119.683 119.800 0.110 0.000 2.225 116 Q HA 0.607 4.948 4.340 0.000 0.000 0.222 116 Q C -0.191 175.678 176.000 -0.219 0.000 0.887 116 Q CA -0.199 55.576 55.803 -0.047 0.000 0.958 116 Q CB -0.627 28.040 28.738 -0.119 0.000 1.058 116 Q HN 0.602 nan 8.270 nan 0.000 0.459 117 F N -1.813 118.204 119.950 0.111 0.000 3.084 117 F HA 0.614 5.141 4.527 0.000 0.000 0.336 117 F C 1.204 177.112 175.800 0.180 0.000 1.230 117 F CA -1.409 56.680 58.000 0.148 0.000 0.993 117 F CB 0.665 39.798 39.000 0.221 0.000 1.496 117 F HN -0.078 nan 8.300 nan 0.000 0.522 118 G N 0.109 109.156 108.800 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 -1.418 173.507 174.900 0.041 0.000 1.161 118 G CA 0.050 45.236 45.100 0.143 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 0.414 176.947 176.519 0.023 0.000 1.071 119 W CA -0.871 56.492 57.345 0.029 0.000 1.206 119 W CB 1.686 31.168 29.460 0.036 0.000 1.413 119 W HN 0.225 nan 8.180 nan 0.000 0.542 120 R N 0.000 120.646 120.500 0.243 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 0.143 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