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 1bjj_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG WGGQGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.586 175.510 0.126 0.000 1.280 1 N CA 0.000 53.064 53.050 0.023 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 2 L N -0.398 120.955 121.223 0.216 0.000 2.137 2 L HA -0.182 4.158 4.340 0.000 0.000 0.213 2 L C 1.873 178.871 176.870 0.213 0.000 1.085 2 L CA 1.257 56.274 54.840 0.296 0.000 0.760 2 L CB -0.544 41.675 42.059 0.266 0.000 0.893 2 L HN 0.581 nan 8.230 nan 0.000 0.434 3 L N -0.069 121.226 121.223 0.121 0.000 2.046 3 L HA -0.219 4.121 4.340 0.000 0.000 0.208 3 L C 2.649 179.577 176.870 0.096 0.000 1.077 3 L CA 1.761 56.651 54.840 0.084 0.000 0.747 3 L CB -0.653 41.437 42.059 0.051 0.000 0.896 3 L HN 0.317 nan 8.230 nan 0.000 0.432 4 Q N -2.024 117.822 119.800 0.076 0.000 2.083 4 Q HA -0.212 4.128 4.340 0.000 0.000 0.198 4 Q C 2.176 178.268 176.000 0.153 0.000 0.969 4 Q CA 1.311 57.163 55.803 0.081 0.000 0.838 4 Q CB -0.484 28.164 28.738 -0.151 0.000 0.900 4 Q HN 0.419 nan 8.270 nan 0.000 0.436 5 F N 2.968 122.935 119.950 0.029 0.000 2.095 5 F HA -0.209 4.318 4.527 0.000 0.000 0.298 5 F C 1.684 177.493 175.800 0.016 0.000 1.104 5 F CA 1.361 59.388 58.000 0.045 0.000 1.232 5 F CB -0.558 38.508 39.000 0.109 0.000 0.987 5 F HN 0.021 nan 8.300 nan 0.000 0.475 6 N N 0.818 119.537 118.700 0.031 0.000 2.061 6 N HA -0.219 4.522 4.740 0.000 0.000 0.193 6 N C 1.965 177.454 175.510 -0.034 0.000 1.030 6 N CA 1.579 54.569 53.050 -0.100 0.000 0.856 6 N CB -0.506 37.971 38.487 -0.016 0.000 1.023 6 N HN 0.315 nan 8.380 nan 0.000 0.424 7 K N 0.218 120.652 120.400 0.057 0.000 2.032 7 K HA -0.028 4.292 4.320 0.000 0.000 0.209 7 K C 2.109 178.761 176.600 0.087 0.000 1.048 7 K CA 1.251 57.596 56.287 0.096 0.000 0.927 7 K CB -0.072 32.542 32.500 0.191 0.000 0.712 7 K HN 0.121 nan 8.250 nan 0.000 0.441 8 M N 0.179 119.834 119.600 0.091 0.000 2.080 8 M HA -0.219 4.261 4.480 0.000 0.000 0.260 8 M C 2.100 178.408 176.300 0.013 0.000 1.068 8 M CA 1.698 57.042 55.300 0.075 0.000 1.109 8 M CB -0.386 32.271 32.600 0.095 0.000 1.342 8 M HN 0.171 nan 8.290 nan 0.000 0.405 9 I N -0.290 120.236 120.570 -0.073 0.000 2.163 9 I HA -0.247 3.923 4.170 0.000 0.000 0.243 9 I C 1.605 177.648 176.117 -0.123 0.000 1.085 9 I CA 0.794 61.989 61.300 -0.175 0.000 1.347 9 I CB -0.481 37.279 38.000 -0.401 0.000 1.044 9 I HN 0.184 nan 8.210 nan 0.000 0.408 13 E N 0.699 120.881 120.200 -0.030 0.000 2.072 13 E HA -0.058 4.292 4.350 0.000 0.000 0.190 13 E C 1.948 178.513 176.600 -0.058 0.000 0.982 13 E CA 2.112 58.484 56.400 -0.046 0.000 0.803 13 E CB -0.014 29.665 29.700 -0.036 0.000 0.755 13 E HN 0.405 nan 8.360 nan 0.000 0.453 14 T N -3.617 110.892 114.554 -0.075 0.000 3.015 14 T HA 0.266 4.616 4.350 0.000 0.000 0.250 14 T C 1.553 176.184 174.700 -0.114 0.000 1.057 14 T CA 1.152 63.196 62.100 -0.093 0.000 1.066 14 T CB 0.640 69.441 68.868 -0.111 0.000 0.959 14 T HN 0.239 nan 8.240 nan 0.000 0.488 15 G N 1.719 110.461 108.800 -0.096 0.000 2.253 15 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 15 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 15 G C 0.108 174.932 174.900 -0.126 0.000 0.998 15 G CA 0.399 45.441 45.100 -0.097 0.000 0.621 15 G HN 0.716 nan 8.290 nan 0.000 0.524 16 K N 0.413 120.711 120.400 -0.171 0.000 2.109 16 K HA 0.411 4.731 4.320 0.000 0.000 0.243 16 K C -0.067 176.539 176.600 0.010 0.000 1.006 16 K CA -0.682 55.467 56.287 -0.231 0.000 0.917 16 K CB 0.839 33.005 32.500 -0.557 0.000 1.081 16 K HN 0.260 nan 8.250 nan 0.000 0.468 17 N N -0.109 118.715 118.700 0.206 0.000 2.518 17 N HA 0.090 4.830 4.740 0.000 0.000 0.283 17 N C 0.814 176.477 175.510 0.254 0.000 1.119 17 N CA -0.332 52.846 53.050 0.213 0.000 0.983 17 N CB 1.418 40.038 38.487 0.223 0.000 1.139 17 N HN 0.625 nan 8.380 nan 0.000 0.465 18 A N 3.357 126.235 122.820 0.097 0.000 1.903 18 A HA -0.129 4.191 4.320 0.000 0.000 0.219 18 A C 0.878 178.493 177.584 0.051 0.000 1.191 18 A CA 1.197 53.259 52.037 0.042 0.000 0.638 18 A CB -0.326 18.613 19.000 -0.101 0.000 0.823 18 A HN 0.635 nan 8.150 nan 0.000 0.451 19 I N 0.345 120.938 120.570 0.039 0.000 2.359 19 I HA 0.211 4.381 4.170 0.000 0.000 0.294 19 I C -1.528 174.589 176.117 -0.001 0.000 0.987 19 I CA -1.858 59.455 61.300 0.021 0.000 1.225 19 I CB 2.310 40.346 38.000 0.060 0.000 1.366 19 I HN 0.132 nan 8.210 nan 0.000 0.466 20 P HA 0.064 nan 4.420 nan 0.000 0.252 20 P C 1.404 178.558 177.300 -0.244 0.000 1.218 20 P CA 0.401 63.471 63.100 -0.051 0.000 0.807 20 P CB 0.214 31.919 31.700 0.008 0.000 1.072 21 F N -0.322 119.573 119.950 -0.092 0.000 2.176 21 F HA -0.182 4.345 4.527 0.000 0.000 0.301 21 F C 1.514 176.901 175.800 -0.688 0.000 1.071 21 F CA 1.677 59.465 58.000 -0.353 0.000 1.289 21 F CB -1.386 37.319 39.000 -0.491 0.000 1.028 21 F HN -0.022 nan 8.300 nan 0.000 0.494 22 Y N -2.543 117.694 120.300 -0.104 0.000 2.563 22 Y HA 0.514 5.064 4.550 0.000 0.000 0.250 22 Y C 1.626 177.382 175.900 -0.240 0.000 1.126 22 Y CA 0.056 58.004 58.100 -0.252 0.000 1.231 22 Y CB -0.262 37.878 38.460 -0.533 0.000 1.288 22 Y HN -0.057 nan 8.280 nan 0.000 0.537 23 A N -0.416 122.234 122.820 -0.283 0.000 2.030 23 A HA 0.169 4.489 4.320 0.000 0.000 0.215 23 A C 0.199 177.265 177.584 -0.863 0.000 1.164 23 A CA 0.870 52.513 52.037 -0.656 0.000 0.697 23 A CB -0.394 17.966 19.000 -1.067 0.000 0.827 23 A HN 0.267 nan 8.150 nan 0.000 0.457 24 F N -1.491 118.412 119.950 -0.079 0.000 2.584 24 F HA 0.434 4.961 4.527 0.000 0.000 0.328 24 F C -0.663 175.075 175.800 -0.102 0.000 1.407 24 F CA -0.881 57.053 58.000 -0.110 0.000 1.145 24 F CB 0.148 38.974 39.000 -0.291 0.000 1.440 24 F HN 0.137 nan 8.300 nan 0.000 0.580 25 Y N 0.701 120.994 120.300 -0.012 0.000 2.409 25 Y HA 0.669 5.219 4.550 0.000 0.000 0.343 25 Y C 0.803 176.699 175.900 -0.007 0.000 0.973 25 Y CA -0.269 57.812 58.100 -0.032 0.000 1.064 25 Y CB 1.575 39.984 38.460 -0.085 0.000 1.207 25 Y HN 0.589 nan 8.280 nan 0.000 0.452 26 G N 2.541 111.013 108.800 -0.547 0.000 2.581 26 G HA2 -0.343 3.617 3.960 0.000 0.000 0.291 26 G HA3 -0.343 3.617 3.960 0.000 0.000 0.291 26 G C 0.737 175.559 174.900 -0.129 0.000 1.277 26 G CA 0.235 45.020 45.100 -0.525 0.000 0.959 26 G HN 0.902 nan 8.290 nan 0.000 0.554 27 c N -1.552 116.968 118.600 -0.134 0.000 2.735 27 c HA 0.413 4.983 4.570 0.000 0.000 0.271 27 c C 1.996 175.878 174.090 -0.346 0.000 1.281 27 c CA 1.233 57.461 56.329 -0.167 0.000 1.719 27 c CB -0.944 41.413 42.510 -0.255 0.000 2.024 27 c HN 0.502 nan 8.230 nan 0.000 0.566 28 Y N -1.184 119.184 120.300 0.114 0.000 2.430 28 Y HA 0.256 4.806 4.550 0.000 0.000 0.254 28 Y C 1.396 177.407 175.900 0.185 0.000 1.088 28 Y CA -0.319 57.879 58.100 0.164 0.000 1.267 28 Y CB -0.170 38.425 38.460 0.225 0.000 1.204 28 Y HN 0.093 nan 8.280 nan 0.000 0.515 29 c N 2.338 121.129 118.600 0.318 0.000 2.416 29 c HA 0.670 5.240 4.570 0.000 0.000 0.355 29 c C 1.045 175.240 174.090 0.174 0.000 1.211 29 c CA 0.266 56.766 56.329 0.286 0.000 1.699 29 c CB -1.421 41.286 42.510 0.329 0.000 2.310 29 c HN 0.724 nan 8.230 nan 0.000 0.539 30 G N 2.477 111.374 108.800 0.162 0.000 2.353 30 G HA2 0.001 3.961 3.960 0.000 0.000 0.424 30 G HA3 0.001 3.961 3.960 0.000 0.000 0.424 30 G C -0.874 174.168 174.900 0.237 0.000 1.320 30 G CA -0.848 44.323 45.100 0.118 0.000 0.995 30 G HN 0.737 nan 8.290 nan 0.000 0.580 31 W N 2.277 123.601 121.300 0.040 0.000 2.812 31 W HA 0.373 5.033 4.660 0.000 0.000 0.366 31 W C 1.053 177.625 176.519 0.089 0.000 1.373 31 W CA 1.982 59.373 57.345 0.077 0.000 1.374 31 W CB -0.541 28.964 29.460 0.075 0.000 1.500 31 W HN 2.043 nan 8.180 nan 0.000 0.568 32 G N 3.050 111.695 108.800 -0.258 0.000 2.828 32 G HA2 0.207 4.167 3.960 0.000 0.000 0.463 32 G HA3 0.207 4.167 3.960 0.000 0.000 0.463 32 G C -0.404 174.482 174.900 -0.022 0.000 1.394 32 G CA -0.504 44.484 45.100 -0.187 0.000 0.862 32 G HN 1.239 nan 8.290 nan 0.000 0.540 33 G N -1.386 107.393 108.800 -0.036 0.000 2.506 33 G HA2 0.981 4.941 3.960 0.000 0.000 0.292 33 G HA3 0.981 4.941 3.960 0.000 0.000 0.292 33 G C -0.999 173.748 174.900 -0.255 0.000 1.425 33 G CA 0.895 45.852 45.100 -0.238 0.000 0.788 33 G HN 2.163 nan 8.290 nan 0.000 0.490 34 Q N -1.487 117.947 119.800 -0.609 0.000 2.848 34 Q HA 0.620 4.960 4.340 0.000 0.000 0.288 34 Q C 0.210 176.078 176.000 -0.219 0.000 0.907 34 Q CA -0.174 55.511 55.803 -0.196 0.000 0.792 34 Q CB 0.990 29.688 28.738 -0.066 0.000 1.534 34 Q HN 2.587 nan 8.270 nan 0.000 0.419 35 G N 0.810 109.623 108.800 0.021 0.000 2.488 35 G HA2 -0.167 3.793 3.960 0.000 0.000 0.237 35 G HA3 -0.167 3.793 3.960 0.000 0.000 0.237 35 G C -1.228 173.743 174.900 0.118 0.000 1.209 35 G CA -0.165 44.956 45.100 0.035 0.000 0.929 35 G HN 0.639 nan 8.290 nan 0.000 0.578 36 K N 1.273 121.714 120.400 0.068 0.000 2.316 36 K HA 0.548 4.868 4.320 0.000 0.000 0.251 36 K C -2.747 173.881 176.600 0.046 0.000 0.934 36 K CA -1.779 54.527 56.287 0.032 0.000 0.802 36 K CB 2.469 34.942 32.500 -0.044 0.000 1.171 36 K HN 0.255 nan 8.250 nan 0.000 0.426 37 P HA -0.039 nan 4.420 nan 0.000 0.264 37 P C 0.195 177.424 177.300 -0.119 0.000 1.193 37 P CA -0.032 63.084 63.100 0.026 0.000 0.763 37 P CB 0.567 32.234 31.700 -0.054 0.000 0.810 38 K N 2.040 122.279 120.400 -0.269 0.000 2.057 38 K HA -0.065 4.255 4.320 0.000 0.000 0.206 38 K C 0.841 177.213 176.600 -0.381 0.000 1.050 38 K CA 1.705 57.691 56.287 -0.502 0.000 0.935 38 K CB -0.199 31.564 32.500 -1.228 0.000 0.715 38 K HN 0.702 nan 8.250 nan 0.000 0.439 39 D N -3.792 116.448 120.400 -0.267 0.000 2.921 39 D HA 0.102 4.742 4.640 0.000 0.000 0.329 39 D C 1.213 177.530 176.300 0.029 0.000 1.293 39 D CA -0.035 53.916 54.000 -0.081 0.000 0.964 39 D CB -0.201 40.583 40.800 -0.028 0.000 1.435 39 D HN -0.060 nan 8.370 nan 0.000 0.548 40 G N -0.372 108.475 108.800 0.078 0.000 2.446 40 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 40 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 40 G C 1.254 176.252 174.900 0.163 0.000 1.168 40 G CA 2.038 47.200 45.100 0.104 0.000 0.771 40 G HN 0.541 nan 8.290 nan 0.000 0.551 41 T N 0.446 115.133 114.554 0.222 0.000 2.708 41 T HA -0.103 4.247 4.350 0.000 0.000 0.266 41 T C 2.033 176.958 174.700 0.375 0.000 1.037 41 T CA 1.490 63.784 62.100 0.323 0.000 1.146 41 T CB -0.310 68.678 68.868 0.200 0.000 0.865 41 T HN 0.246 nan 8.240 nan 0.000 0.435 42 D N 0.583 121.180 120.400 0.328 0.000 2.263 42 D HA -0.055 4.585 4.640 0.000 0.000 0.208 42 D C 2.208 178.677 176.300 0.282 0.000 0.971 42 D CA 0.680 54.870 54.000 0.317 0.000 0.867 42 D CB -0.117 40.746 40.800 0.104 0.000 0.929 42 D HN 0.269 nan 8.370 nan 0.000 0.492 43 R N -0.759 119.860 120.500 0.198 0.000 2.093 43 R HA -0.021 4.319 4.340 0.000 0.000 0.224 43 R C 2.235 178.650 176.300 0.192 0.000 1.101 43 R CA 1.114 57.315 56.100 0.167 0.000 0.979 43 R CB -0.330 30.026 30.300 0.093 0.000 0.877 43 R HN 0.190 nan 8.270 nan 0.000 0.441 44 c N -0.408 118.296 118.600 0.173 0.000 2.413 44 c HA -0.123 4.447 4.570 0.000 0.000 0.277 44 c C 2.734 176.869 174.090 0.074 0.000 1.265 44 c CA 0.384 56.730 56.329 0.029 0.000 1.752 44 c CB -0.984 41.441 42.510 -0.141 0.000 1.998 44 c HN 0.666 nan 8.230 nan 0.000 0.489 45 c N -0.216 118.562 118.600 0.297 0.000 2.457 45 c HA -0.038 4.532 4.570 0.000 0.000 0.278 45 c C 2.418 176.636 174.090 0.214 0.000 1.309 45 c CA 0.516 57.042 56.329 0.329 0.000 1.735 45 c CB -1.574 41.210 42.510 0.455 0.000 1.992 45 c HN 0.680 nan 8.230 nan 0.000 0.493 46 F N 2.129 122.072 119.950 -0.013 0.000 2.102 46 F HA -0.134 4.393 4.527 0.000 0.000 0.298 46 F C 2.135 177.801 175.800 -0.223 0.000 1.105 46 F CA 1.791 59.581 58.000 -0.350 0.000 1.239 46 F CB -0.546 38.119 39.000 -0.559 0.000 0.991 46 F HN 0.049 nan 8.300 nan 0.000 0.474 47 V N 0.041 119.795 119.914 -0.266 0.000 2.515 47 V HA -0.299 3.822 4.120 0.000 0.000 0.250 47 V C 2.334 178.262 176.094 -0.277 0.000 1.058 47 V CA 2.214 64.312 62.300 -0.336 0.000 1.064 47 V CB -1.238 30.516 31.823 -0.115 0.000 0.675 47 V HN 0.489 nan 8.190 nan 0.000 0.461 48 H N 0.893 119.793 119.070 -0.284 0.000 2.319 48 H HA -0.170 4.386 4.556 0.000 0.000 0.299 48 H C 2.045 177.151 175.328 -0.371 0.000 1.092 48 H CA 2.191 58.041 56.048 -0.329 0.000 1.302 48 H CB -0.232 29.358 29.762 -0.287 0.000 1.373 48 H HN 0.386 nan 8.280 nan 0.000 0.497 49 D N -0.602 119.612 120.400 -0.310 0.000 2.104 49 D HA -0.183 4.457 4.640 0.000 0.000 0.194 49 D C 2.527 178.639 176.300 -0.315 0.000 0.994 49 D CA 1.581 55.397 54.000 -0.307 0.000 0.830 49 D CB -0.825 39.849 40.800 -0.210 0.000 0.959 49 D HN 0.421 nan 8.370 nan 0.000 0.452 50 c N 0.067 118.408 118.600 -0.431 0.000 2.413 50 c HA -0.178 4.392 4.570 0.000 0.000 0.276 50 c C 3.029 176.982 174.090 -0.228 0.000 1.236 50 c CA 0.258 56.374 56.329 -0.356 0.000 1.735 50 c CB -1.065 41.166 42.510 -0.464 0.000 2.031 50 c HN 0.502 nan 8.230 nan 0.000 0.474 51 c N -0.169 118.290 118.600 -0.235 0.000 2.388 51 c HA -0.193 4.377 4.570 0.000 0.000 0.277 51 c C 2.621 176.675 174.090 -0.060 0.000 1.210 51 c CA 1.307 57.544 56.329 -0.153 0.000 1.743 51 c CB -1.535 40.869 42.510 -0.176 0.000 2.047 51 c HN 0.659 nan 8.230 nan 0.000 0.458 52 Y N 1.179 121.266 120.300 -0.356 0.000 2.274 52 Y HA 0.020 4.570 4.550 0.000 0.000 0.290 52 Y C 2.655 178.434 175.900 -0.202 0.000 1.145 52 Y CA 1.370 59.292 58.100 -0.297 0.000 1.203 52 Y CB -1.390 36.863 38.460 -0.345 0.000 0.984 52 Y HN 0.450 nan 8.280 nan 0.000 0.533 53 G N -0.552 108.225 108.800 -0.037 0.000 2.462 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 53 G C 1.813 176.670 174.900 -0.070 0.000 1.121 53 G CA 0.450 45.511 45.100 -0.066 0.000 0.758 53 G HN 0.315 nan 8.290 nan 0.000 0.559 54 R N -0.934 119.519 120.500 -0.079 0.000 2.299 54 R HA 0.140 4.480 4.340 0.000 0.000 0.197 54 R C 0.072 176.325 176.300 -0.078 0.000 0.971 54 R CA -0.036 56.019 56.100 -0.076 0.000 1.030 54 R CB 0.101 30.353 30.300 -0.080 0.000 0.932 54 R HN 0.181 nan 8.270 nan 0.000 0.477 55 L N 1.548 122.714 121.223 -0.095 0.000 2.956 55 L HA 0.136 4.476 4.340 0.000 0.000 0.232 55 L C 0.607 177.417 176.870 -0.099 0.000 1.291 55 L CA -0.562 54.212 54.840 -0.111 0.000 1.122 55 L CB -0.149 41.808 42.059 -0.171 0.000 1.461 55 L HN -0.121 nan 8.230 nan 0.000 0.470 68 T N -1.718 112.707 114.554 -0.215 0.000 2.714 68 T HA -0.268 4.082 4.350 0.000 0.000 0.268 68 T C 1.306 175.869 174.700 -0.230 0.000 1.036 68 T CA 1.259 63.073 62.100 -0.476 0.000 1.148 68 T CB 0.025 68.344 68.868 -0.916 0.000 0.856 68 T HN 0.320 nan 8.240 nan 0.000 0.462 69 K N 0.902 121.309 120.400 0.011 0.000 2.242 69 K HA 0.149 4.469 4.320 0.000 0.000 0.200 69 K C 2.645 179.323 176.600 0.131 0.000 1.050 69 K CA 1.091 57.486 56.287 0.180 0.000 0.981 69 K CB 0.188 32.855 32.500 0.278 0.000 0.795 69 K HN 0.569 nan 8.250 nan 0.000 0.477 70 S N 0.284 116.029 115.700 0.075 0.000 2.497 70 S HA 0.009 4.479 4.470 0.000 0.000 0.218 70 S C 0.562 175.176 174.600 0.025 0.000 1.023 70 S CA -0.286 57.946 58.200 0.053 0.000 0.913 70 S CB -0.001 63.227 63.200 0.048 0.000 0.800 70 S HN 0.074 nan 8.310 nan 0.000 0.505 71 D N 2.350 122.763 120.400 0.020 0.000 2.434 71 D HA 0.167 4.808 4.640 0.000 0.000 0.252 71 D C -0.403 175.900 176.300 0.005 0.000 1.185 71 D CA 0.125 54.137 54.000 0.021 0.000 0.886 71 D CB 0.281 41.097 40.800 0.027 0.000 1.148 71 D HN 0.302 nan 8.370 nan 0.000 0.483 72 I N 5.094 125.652 120.570 -0.020 0.000 2.395 72 I HA 0.098 4.268 4.170 0.000 0.000 0.289 72 I C 0.039 176.147 176.117 -0.016 0.000 1.023 72 I CA -0.745 60.495 61.300 -0.100 0.000 1.350 72 I CB 0.422 38.388 38.000 -0.057 0.000 1.409 72 I HN 0.316 nan 8.210 nan 0.000 0.507 73 Y N 3.444 123.792 120.300 0.079 0.000 2.650 73 Y HA 0.662 5.212 4.550 0.000 0.000 0.331 73 Y C -0.022 175.960 175.900 0.138 0.000 1.082 73 Y CA -1.828 56.319 58.100 0.080 0.000 1.171 73 Y CB 0.685 39.176 38.460 0.053 0.000 1.326 73 Y HN 0.402 nan 8.280 nan 0.000 0.513 74 S N 1.237 117.191 115.700 0.424 0.000 2.462 74 S HA 0.685 5.155 4.470 0.000 0.000 0.294 74 S C -1.332 173.530 174.600 0.436 0.000 1.144 74 S CA -0.303 58.083 58.200 0.310 0.000 1.088 74 S CB -0.323 62.974 63.200 0.161 0.000 1.009 74 S HN 0.904 nan 8.310 nan 0.000 0.484 75 Y N 1.399 121.818 120.300 0.197 0.000 2.656 75 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 75 Y C -0.943 175.025 175.900 0.114 0.000 1.179 75 Y CA -0.556 57.645 58.100 0.168 0.000 1.050 75 Y CB 0.750 39.372 38.460 0.269 0.000 1.308 75 Y HN 0.787 nan 8.280 nan 0.000 0.456 76 S N 2.027 117.761 115.700 0.057 0.000 2.615 76 S HA 0.595 5.065 4.470 0.000 0.000 0.269 76 S C -2.449 172.201 174.600 0.083 0.000 1.161 76 S CA -0.960 57.182 58.200 -0.097 0.000 0.817 76 S CB 1.647 64.812 63.200 -0.058 0.000 1.131 76 S HN 0.790 nan 8.310 nan 0.000 0.467 77 L N 1.915 123.163 121.223 0.041 0.000 2.315 77 L HA 0.525 4.865 4.340 0.000 0.000 0.278 77 L C 0.017 176.936 176.870 0.082 0.000 1.088 77 L CA 0.071 54.966 54.840 0.092 0.000 0.899 77 L CB 0.058 42.157 42.059 0.066 0.000 1.277 77 L HN 0.780 nan 8.230 nan 0.000 0.431 78 K N 3.188 123.656 120.400 0.113 0.000 2.263 78 K HA 0.161 4.481 4.320 0.000 0.000 0.282 78 K C 0.320 177.007 176.600 0.144 0.000 1.089 78 K CA -0.075 56.269 56.287 0.095 0.000 0.907 78 K CB 0.255 32.799 32.500 0.073 0.000 1.148 78 K HN 0.305 nan 8.250 nan 0.000 0.470 79 E N 2.948 123.218 120.200 0.116 0.000 2.287 79 E HA -0.199 4.151 4.350 0.000 0.000 0.229 79 E C 0.158 176.899 176.600 0.234 0.000 1.194 79 E CA 0.920 57.411 56.400 0.151 0.000 0.704 79 E CB -1.287 28.497 29.700 0.141 0.000 1.216 79 E HN 1.119 nan 8.360 nan 0.000 0.381 80 G N 0.134 109.006 108.800 0.120 0.000 2.233 80 G HA2 -0.337 3.623 3.960 0.000 0.000 0.270 80 G HA3 -0.337 3.623 3.960 0.000 0.000 0.270 80 G C -0.279 174.575 174.900 -0.076 0.000 1.011 80 G CA 0.962 46.074 45.100 0.019 0.000 0.762 80 G HN 0.381 nan 8.290 nan 0.000 0.511 81 Y N -0.955 119.366 120.300 0.034 0.000 2.361 81 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 81 Y C 0.836 176.773 175.900 0.062 0.000 0.965 81 Y CA -1.186 56.936 58.100 0.037 0.000 1.091 81 Y CB 1.324 39.798 38.460 0.024 0.000 1.182 81 Y HN 0.105 nan 8.280 nan 0.000 0.450 82 I N 4.612 125.300 120.570 0.197 0.000 2.494 82 I HA 0.080 4.250 4.170 0.000 0.000 0.289 82 I C -0.210 176.022 176.117 0.192 0.000 1.106 82 I CA 0.587 62.010 61.300 0.206 0.000 1.369 82 I CB 0.047 38.136 38.000 0.149 0.000 1.410 82 I HN 0.589 nan 8.210 nan 0.000 0.523 83 T N 4.861 119.537 114.554 0.204 0.000 2.855 83 T HA 0.341 4.691 4.350 0.000 0.000 0.281 83 T C -0.313 174.485 174.700 0.162 0.000 1.007 83 T CA -0.511 61.673 62.100 0.140 0.000 1.009 83 T CB 1.342 70.272 68.868 0.104 0.000 0.983 83 T HN 0.463 nan 8.240 nan 0.000 0.455 84 c N 2.754 121.405 118.600 0.085 0.000 2.388 84 c HA 0.750 5.320 4.570 0.000 0.000 0.362 84 c C 1.511 175.644 174.090 0.073 0.000 1.266 84 c CA -0.442 55.929 56.329 0.070 0.000 2.028 84 c CB -0.030 42.449 42.510 -0.052 0.000 2.440 84 c HN 1.093 nan 8.230 nan 0.000 0.547 85 G N 2.158 111.025 108.800 0.112 0.000 2.557 85 G HA2 0.492 4.452 3.960 0.000 0.000 0.292 85 G HA3 0.492 4.452 3.960 0.000 0.000 0.292 85 G C -0.557 174.375 174.900 0.054 0.000 1.237 85 G CA -0.336 44.813 45.100 0.082 0.000 0.978 85 G HN 0.778 nan 8.290 nan 0.000 0.498 89 T N -0.903 113.662 114.554 0.019 0.000 2.944 89 T HA 0.388 4.738 4.350 0.000 0.000 0.284 89 T C 1.186 175.879 174.700 -0.012 0.000 1.010 89 T CA 0.381 62.483 62.100 0.003 0.000 1.025 89 T CB 1.930 70.802 68.868 0.006 0.000 1.079 89 T HN 0.537 nan 8.240 nan 0.000 0.516 90 N N -0.081 118.606 118.700 -0.021 0.000 2.037 90 N HA -0.198 4.542 4.740 0.000 0.000 0.196 90 N C 1.712 177.192 175.510 -0.049 0.000 1.034 90 N CA 1.913 54.941 53.050 -0.036 0.000 0.861 90 N CB -0.475 37.991 38.487 -0.036 0.000 1.039 90 N HN 0.715 nan 8.380 nan 0.000 0.427 91 c N 0.945 119.518 118.600 -0.045 0.000 2.413 91 c HA -0.076 4.494 4.570 0.000 0.000 0.278 91 c C 2.623 176.678 174.090 -0.059 0.000 1.224 91 c CA 0.654 56.945 56.329 -0.062 0.000 1.732 91 c CB -1.283 41.196 42.510 -0.052 0.000 2.050 91 c HN 0.567 nan 8.230 nan 0.000 0.463 92 E N 0.429 120.623 120.200 -0.010 0.000 2.049 92 E HA -0.249 4.101 4.350 0.000 0.000 0.198 92 E C 2.095 178.650 176.600 -0.075 0.000 1.007 92 E CA 1.644 58.069 56.400 0.041 0.000 0.809 92 E CB -0.218 29.543 29.700 0.102 0.000 0.749 92 E HN 0.663 nan 8.360 nan 0.000 0.450 93 E N 0.032 120.188 120.200 -0.073 0.000 2.110 93 E HA -0.209 4.141 4.350 0.000 0.000 0.193 93 E C 2.236 178.739 176.600 -0.161 0.000 0.988 93 E CA 0.768 57.099 56.400 -0.115 0.000 0.804 93 E CB 0.053 29.713 29.700 -0.065 0.000 0.745 93 E HN 0.188 nan 8.360 nan 0.000 0.458 94 Q N 0.335 120.053 119.800 -0.138 0.000 2.049 94 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 94 Q C 2.306 178.196 176.000 -0.183 0.000 0.971 94 Q CA 0.940 56.658 55.803 -0.141 0.000 0.833 94 Q CB -0.202 28.466 28.738 -0.118 0.000 0.896 94 Q HN 0.369 nan 8.270 nan 0.000 0.434 95 I N 0.031 120.473 120.570 -0.214 0.000 2.226 95 I HA -0.307 3.863 4.170 0.000 0.000 0.245 95 I C 2.677 178.592 176.117 -0.336 0.000 1.100 95 I CA 0.901 62.057 61.300 -0.240 0.000 1.374 95 I CB -0.340 37.557 38.000 -0.173 0.000 1.057 95 I HN 0.246 nan 8.210 nan 0.000 0.413 96 c N 1.027 119.227 118.600 -0.666 0.000 2.429 96 c HA -0.137 4.433 4.570 0.000 0.000 0.277 96 c C 2.817 176.620 174.090 -0.478 0.000 1.262 96 c CA 1.025 56.715 56.329 -1.065 0.000 1.733 96 c CB -0.926 40.910 42.510 -1.123 0.000 2.010 96 c HN 0.436 nan 8.230 nan 0.000 0.483 97 E N -0.100 119.920 120.200 -0.300 0.000 2.106 97 E HA -0.157 4.193 4.350 0.000 0.000 0.192 97 E C 2.279 178.790 176.600 -0.148 0.000 0.984 97 E CA 1.485 57.776 56.400 -0.183 0.000 0.806 97 E CB -0.614 29.004 29.700 -0.136 0.000 0.750 97 E HN 0.762 nan 8.360 nan 0.000 0.458 98 c N 1.295 119.820 118.600 -0.124 0.000 2.432 98 c HA -0.131 4.439 4.570 0.000 0.000 0.277 98 c C 2.278 176.317 174.090 -0.086 0.000 1.249 98 c CA 0.669 56.963 56.329 -0.059 0.000 1.725 98 c CB -0.768 41.769 42.510 0.046 0.000 2.028 98 c HN 0.404 nan 8.230 nan 0.000 0.477 99 D N 0.161 120.449 120.400 -0.186 0.000 2.084 99 D HA -0.123 4.517 4.640 0.000 0.000 0.194 99 D C 2.252 178.423 176.300 -0.214 0.000 0.990 99 D CA 0.993 54.717 54.000 -0.459 0.000 0.826 99 D CB -0.567 40.032 40.800 -0.336 0.000 0.971 99 D HN 0.462 nan 8.370 nan 0.000 0.453 100 R N 0.754 121.156 120.500 -0.163 0.000 2.097 100 R HA -0.151 4.189 4.340 0.000 0.000 0.236 100 R C 2.186 178.431 176.300 -0.092 0.000 1.135 100 R CA 1.460 57.501 56.100 -0.097 0.000 0.934 100 R CB -0.487 29.757 30.300 -0.093 0.000 0.846 100 R HN 0.026 nan 8.270 nan 0.000 0.431 101 V N 1.042 120.888 119.914 -0.113 0.000 2.332 101 V HA -0.258 3.862 4.120 0.000 0.000 0.248 101 V C 2.510 178.485 176.094 -0.199 0.000 1.055 101 V CA 1.972 64.200 62.300 -0.121 0.000 1.038 101 V CB -0.795 30.965 31.823 -0.106 0.000 0.651 101 V HN 0.608 nan 8.190 nan 0.000 0.450 102 A N -0.047 122.620 122.820 -0.254 0.000 1.877 102 A HA -0.119 4.201 4.320 0.000 0.000 0.216 102 A C 2.449 179.626 177.584 -0.679 0.000 1.186 102 A CA 2.071 53.810 52.037 -0.497 0.000 0.620 102 A CB -0.846 17.866 19.000 -0.479 0.000 0.822 102 A HN 0.580 nan 8.150 nan 0.000 0.443 103 A N -0.275 122.416 122.820 -0.215 0.000 1.940 103 A HA -0.210 4.110 4.320 0.000 0.000 0.219 103 A C 1.930 179.441 177.584 -0.121 0.000 1.176 103 A CA 1.836 53.831 52.037 -0.070 0.000 0.631 103 A CB -0.509 18.530 19.000 0.065 0.000 0.814 103 A HN 0.656 nan 8.150 nan 0.000 0.446 104 E N -1.408 118.712 120.200 -0.134 0.000 2.158 104 E HA -0.121 4.229 4.350 0.000 0.000 0.191 104 E C 2.002 178.536 176.600 -0.110 0.000 0.982 104 E CA 0.764 57.109 56.400 -0.091 0.000 0.823 104 E CB -0.314 29.350 29.700 -0.060 0.000 0.766 104 E HN 0.677 nan 8.360 nan 0.000 0.468 105 c N 0.513 118.984 118.600 -0.214 0.000 2.413 105 c HA -0.161 4.409 4.570 0.000 0.000 0.277 105 c C 2.280 176.314 174.090 -0.093 0.000 1.265 105 c CA 0.596 56.809 56.329 -0.192 0.000 1.752 105 c CB -1.084 41.243 42.510 -0.305 0.000 1.998 105 c HN 0.321 nan 8.230 nan 0.000 0.489 106 F N 1.035 120.940 119.950 -0.074 0.000 2.102 106 F HA -0.018 4.509 4.527 0.000 0.000 0.298 106 F C 2.669 178.438 175.800 -0.051 0.000 1.105 106 F CA 1.629 59.577 58.000 -0.087 0.000 1.239 106 F CB -1.256 37.539 39.000 -0.342 0.000 0.991 106 F HN 0.203 nan 8.300 nan 0.000 0.474 107 R N 0.440 121.002 120.500 0.104 0.000 2.103 107 R HA -0.180 4.161 4.340 0.000 0.000 0.242 107 R C 2.329 178.652 176.300 0.038 0.000 1.142 107 R CA 1.560 57.682 56.100 0.037 0.000 0.960 107 R CB -0.191 30.103 30.300 -0.010 0.000 0.858 107 R HN 0.263 nan 8.270 nan 0.000 0.439 108 R N -0.405 120.116 120.500 0.036 0.000 2.148 108 R HA -0.013 4.327 4.340 0.000 0.000 0.227 108 R C 1.185 177.524 176.300 0.064 0.000 1.103 108 R CA 0.935 57.057 56.100 0.036 0.000 0.983 108 R CB -0.124 30.188 30.300 0.020 0.000 0.874 108 R HN 0.381 nan 8.270 nan 0.000 0.451 109 N N 0.626 119.389 118.700 0.105 0.000 2.235 109 N HA 0.073 4.813 4.740 0.000 0.000 0.209 109 N C 1.347 176.954 175.510 0.161 0.000 1.122 109 N CA -0.066 53.066 53.050 0.137 0.000 0.845 109 N CB 0.501 39.094 38.487 0.177 0.000 1.004 109 N HN 0.161 nan 8.380 nan 0.000 0.499 110 L N 1.622 122.917 121.223 0.120 0.000 2.043 110 L HA -0.242 4.098 4.340 0.000 0.000 0.212 110 L C 2.235 179.176 176.870 0.117 0.000 1.075 110 L CA 1.478 56.373 54.840 0.092 0.000 0.752 110 L CB -0.406 41.661 42.059 0.013 0.000 0.891 110 L HN 0.292 nan 8.230 nan 0.000 0.432 111 D N -1.277 119.178 120.400 0.092 0.000 2.182 111 D HA -0.205 4.435 4.640 0.000 0.000 0.201 111 D C 1.411 177.780 176.300 0.116 0.000 0.986 111 D CA 1.936 55.987 54.000 0.086 0.000 0.847 111 D CB -0.464 40.373 40.800 0.062 0.000 0.942 111 D HN 0.426 nan 8.370 nan 0.000 0.467 112 T N -2.968 111.671 114.554 0.142 0.000 3.145 112 T HA 0.057 4.407 4.350 0.000 0.000 0.255 112 T C 0.333 175.158 174.700 0.209 0.000 1.039 112 T CA -0.796 61.395 62.100 0.152 0.000 0.928 112 T CB -0.873 68.073 68.868 0.131 0.000 1.029 112 T HN 0.104 nan 8.240 nan 0.000 0.554 113 Y N 3.328 123.690 120.300 0.103 0.000 2.632 113 Y HA 0.319 4.869 4.550 0.000 0.000 0.329 113 Y C 0.105 176.119 175.900 0.190 0.000 1.174 113 Y CA -0.574 57.595 58.100 0.114 0.000 1.469 113 Y CB 0.236 38.687 38.460 -0.014 0.000 1.242 113 Y HN 0.120 nan 8.280 nan 0.000 0.540 114 N N 5.582 124.225 118.700 -0.095 0.000 2.443 114 N HA 0.152 4.892 4.740 0.000 0.000 0.269 114 N C 0.205 175.640 175.510 -0.125 0.000 0.985 114 N CA -0.247 52.778 53.050 -0.042 0.000 0.921 114 N CB 0.458 38.923 38.487 -0.036 0.000 1.195 114 N HN 0.887 nan 8.380 nan 0.000 0.492 115 N N 1.772 120.470 118.700 -0.003 0.000 2.272 115 N HA -0.135 4.605 4.740 0.000 0.000 0.185 115 N C 1.210 176.717 175.510 -0.005 0.000 1.014 115 N CA 0.988 54.089 53.050 0.086 0.000 0.870 115 N CB 0.168 38.745 38.487 0.149 0.000 0.975 115 N HN 0.623 nan 8.380 nan 0.000 0.433 116 G N -1.064 107.652 108.800 -0.140 0.000 2.776 116 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 116 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 116 G C 0.664 175.395 174.900 -0.281 0.000 1.145 116 G CA 0.260 45.236 45.100 -0.206 0.000 0.791 116 G HN 0.334 nan 8.290 nan 0.000 0.530 117 Y N -0.429 119.711 120.300 -0.266 0.000 2.449 117 Y HA 0.438 4.988 4.550 0.000 0.000 0.254 117 Y C 1.644 177.228 175.900 -0.526 0.000 1.140 117 Y CA -1.028 56.717 58.100 -0.592 0.000 1.272 117 Y CB 0.101 37.828 38.460 -1.221 0.000 1.114 117 Y HN 0.029 nan 8.280 nan 0.000 0.525 118 M N -0.231 119.310 119.600 -0.098 0.000 2.243 118 M HA 0.059 4.539 4.480 0.000 0.000 0.341 118 M C -0.315 176.021 176.300 0.061 0.000 1.130 118 M CA 0.246 55.514 55.300 -0.054 0.000 1.162 118 M CB 0.115 32.730 32.600 0.024 0.000 1.497 118 M HN 0.272 nan 8.290 nan 0.000 0.456 119 F N 1.536 121.574 119.950 0.147 0.000 3.027 119 F HA -0.281 4.246 4.527 0.000 0.000 0.276 119 F C -0.578 175.280 175.800 0.098 0.000 0.967 119 F CA 0.490 58.537 58.000 0.078 0.000 0.929 119 F CB -2.669 36.302 39.000 -0.047 0.000 0.873 119 F HN 0.454 nan 8.300 nan 0.000 0.787 120 Y N 2.120 122.465 120.300 0.074 0.000 2.486 120 Y HA 0.407 4.957 4.550 0.000 0.000 0.348 120 Y C 1.131 177.062 175.900 0.051 0.000 1.000 120 Y CA -0.858 57.266 58.100 0.039 0.000 1.253 120 Y CB 0.302 38.749 38.460 -0.022 0.000 1.140 120 Y HN 0.067 nan 8.280 nan 0.000 0.526 121 R N 4.819 125.198 120.500 -0.201 0.000 2.502 121 R HA -0.033 4.307 4.340 0.000 0.000 0.292 121 R C 0.075 176.284 176.300 -0.152 0.000 0.998 121 R CA 0.084 56.101 56.100 -0.138 0.000 1.056 121 R CB 0.077 30.270 30.300 -0.178 0.000 0.939 121 R HN 0.766 nan 8.270 nan 0.000 0.411 125 K N 0.779 121.099 120.400 -0.133 0.000 2.444 125 K HA 0.374 4.694 4.320 0.000 0.000 0.193 125 K C -0.056 176.571 176.600 0.045 0.000 1.024 125 K CA 0.518 56.736 56.287 -0.116 0.000 1.077 125 K CB -0.044 32.227 32.500 -0.382 0.000 0.833 125 K HN 0.386 nan 8.250 nan 0.000 0.517 126 c N 2.295 120.923 118.600 0.046 0.000 2.339 126 c HA 0.170 4.740 4.570 0.000 0.000 0.361 126 c C 0.221 174.324 174.090 0.022 0.000 1.378 126 c CA -0.615 55.754 56.329 0.068 0.000 1.763 126 c CB -1.337 41.190 42.510 0.029 0.000 2.632 126 c HN 0.219 nan 8.230 nan 0.000 0.576 127 T N 3.487 118.056 114.554 0.024 0.000 2.891 127 T HA 0.393 4.743 4.350 0.000 0.000 0.315 127 T C -0.106 174.606 174.700 0.020 0.000 1.054 127 T CA 0.111 62.220 62.100 0.015 0.000 0.958 127 T CB -0.033 68.840 68.868 0.009 0.000 1.008 127 T HN 0.746 nan 8.240 nan 0.000 0.521 128 E N 0.775 120.987 120.200 0.020 0.000 2.388 128 E HA 0.179 4.529 4.350 0.000 0.000 0.281 128 E C -1.339 175.275 176.600 0.023 0.000 1.046 128 E CA -1.107 55.305 56.400 0.019 0.000 0.825 128 E CB 0.453 30.164 29.700 0.018 0.000 1.243 128 E HN 0.212 nan 8.360 nan 0.000 0.438 129 T N 1.937 116.503 114.554 0.021 0.000 2.778 129 T HA 0.081 4.431 4.350 0.000 0.000 0.282 129 T C 0.267 174.989 174.700 0.036 0.000 0.983 129 T CA 0.268 62.383 62.100 0.026 0.000 1.193 129 T CB -0.047 68.833 68.868 0.019 0.000 0.938 129 T HN 0.389 nan 8.240 nan 0.000 0.523 130 S N 3.642 119.380 115.700 0.062 0.000 2.549 130 S HA 0.054 4.524 4.470 0.000 0.000 0.286 130 S C 0.694 175.345 174.600 0.085 0.000 1.314 130 S CA -0.576 57.691 58.200 0.110 0.000 1.062 130 S CB 0.539 63.834 63.200 0.159 0.000 0.865 130 S HN 0.686 nan 8.310 nan 0.000 0.498 131 E N 0.817 121.041 120.200 0.040 0.000 2.409 131 E HA 0.075 4.425 4.350 0.000 0.000 0.257 131 E C -0.189 176.487 176.600 0.126 0.000 1.150 131 E CA -0.164 56.214 56.400 -0.038 0.000 0.942 131 E CB 0.482 29.956 29.700 -0.377 0.000 0.979 131 E HN 0.439 nan 8.360 nan 0.000 0.447 132 E N 0.375 120.652 120.200 0.129 0.000 2.231 132 E HA 0.195 4.545 4.350 0.000 0.000 0.277 132 E C -0.952 175.796 176.600 0.248 0.000 0.999 132 E CA -0.480 56.015 56.400 0.159 0.000 0.827 132 E CB 0.901 30.649 29.700 0.079 0.000 1.101 132 E HN 0.426 nan 8.360 nan 0.000 0.393 133 c N 0.000 118.681 118.600 0.135 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.330 56.329 0.002 0.000 1.963 133 c CB 0.000 42.433 42.510 -0.128 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568