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 2wdn_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.604 176.600 0.007 0.000 0.988 11 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 11 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 12 F N 0.438 120.395 119.950 0.013 0.000 2.410 12 F HA 0.580 5.107 4.527 0.000 0.000 0.349 12 F C 0.918 176.724 175.800 0.010 0.000 1.117 12 F CA -1.152 56.860 58.000 0.020 0.000 1.104 12 F CB 1.255 40.275 39.000 0.033 0.000 1.122 12 F HN 0.472 nan 8.300 nan 0.000 0.483 13 R N 2.299 122.948 120.500 0.247 0.000 2.075 13 R HA 0.098 4.438 4.340 0.000 0.000 0.232 13 R C 0.865 177.276 176.300 0.185 0.000 1.126 13 R CA 1.397 57.583 56.100 0.144 0.000 0.963 13 R CB -0.629 29.727 30.300 0.092 0.000 0.858 13 R HN 0.778 nan 8.270 nan 0.000 0.435 14 V N -1.906 118.154 119.914 0.243 0.000 0.689 14 V HA -0.433 3.687 4.120 0.000 0.000 0.092 14 V C -0.058 176.069 176.094 0.055 0.000 0.806 14 V CA 1.350 63.742 62.300 0.153 0.000 3.104 14 V CB -0.715 31.207 31.823 0.165 0.000 0.206 14 V HN 0.495 nan 8.190 nan 0.000 0.122 15 R N -0.638 119.870 120.500 0.014 0.000 3.863 15 R HA -0.224 4.116 4.340 0.000 0.000 0.313 15 R C 0.550 176.825 176.300 -0.043 0.000 1.202 15 R CA 1.332 57.424 56.100 -0.014 0.000 0.852 15 R CB -2.937 27.367 30.300 0.007 0.000 1.292 15 R HN 0.945 nan 8.270 nan 0.000 0.519 16 N N 0.666 119.305 118.700 -0.100 0.000 2.409 16 N HA -0.065 4.675 4.740 0.000 0.000 0.179 16 N C 1.186 176.604 175.510 -0.153 0.000 1.032 16 N CA 1.172 54.117 53.050 -0.174 0.000 0.898 16 N CB 0.076 38.288 38.487 -0.458 0.000 0.971 16 N HN 0.591 nan 8.380 nan 0.000 0.441 17 R N 0.330 120.752 120.500 -0.130 0.000 2.696 17 R HA 0.267 4.607 4.340 0.000 0.000 0.218 17 R C 0.452 176.716 176.300 -0.059 0.000 1.202 17 R CA -0.616 55.426 56.100 -0.097 0.000 1.043 17 R CB 0.137 30.382 30.300 -0.091 0.000 1.292 17 R HN -0.213 nan 8.270 nan 0.000 0.521 18 I N -1.456 119.088 120.570 -0.044 0.000 4.407 18 I HA -0.371 3.799 4.170 0.000 0.000 0.066 18 I C 1.108 177.210 176.117 -0.025 0.000 0.591 18 I CA 2.059 63.341 61.300 -0.030 0.000 1.050 18 I CB -1.335 36.651 38.000 -0.024 0.000 0.939 18 I HN 0.888 nan 8.210 nan 0.000 0.169 19 K N 2.432 122.816 120.400 -0.028 0.000 3.277 19 K HA -0.042 4.278 4.320 0.000 0.000 0.291 19 K C 0.003 176.592 176.600 -0.018 0.000 0.994 19 K CA 0.194 56.469 56.287 -0.019 0.000 1.147 19 K CB 0.007 32.497 32.500 -0.018 0.000 1.185 19 K HN 0.100 nan 8.250 nan 0.000 0.422 20 R N 0.820 121.309 120.500 -0.019 0.000 2.272 20 R HA 0.159 4.499 4.340 0.000 0.000 0.323 20 R C -0.532 175.763 176.300 -0.009 0.000 1.002 20 R CA -0.252 55.839 56.100 -0.015 0.000 0.900 20 R CB 1.389 31.675 30.300 -0.023 0.000 1.151 20 R HN 0.048 nan 8.270 nan 0.000 0.507 21 T N -0.460 114.092 114.554 -0.003 0.000 3.460 21 T HA 0.216 4.566 4.350 0.000 0.000 0.304 21 T C 0.770 175.472 174.700 0.003 0.000 0.991 21 T CA -0.245 61.855 62.100 -0.001 0.000 0.975 21 T CB 1.062 69.929 68.868 -0.001 0.000 1.196 21 T HN 0.583 nan 8.240 nan 0.000 0.490 22 G N 1.563 110.366 108.800 0.005 0.000 4.683 22 G HA2 0.439 4.399 3.960 0.000 0.000 0.273 22 G HA3 0.439 4.399 3.960 0.000 0.000 0.273 22 G C 0.081 174.988 174.900 0.011 0.000 1.065 22 G CA -0.677 44.428 45.100 0.010 0.000 0.837 22 G HN 0.286 nan 8.290 nan 0.000 0.526 23 R N -0.835 119.669 120.500 0.007 0.000 3.156 23 R HA -0.177 4.163 4.340 0.000 0.000 0.569 23 R C -0.006 176.301 176.300 0.012 0.000 0.963 23 R CA 0.284 56.388 56.100 0.007 0.000 1.718 23 R CB -0.338 29.967 30.300 0.009 0.000 1.656 23 R HN 0.393 nan 8.270 nan 0.000 0.549 24 L N 0.096 121.325 121.223 0.010 0.000 3.339 24 L HA -0.275 4.065 4.340 0.000 0.000 0.610 24 L C 0.781 177.660 176.870 0.015 0.000 1.015 24 L CA 1.339 56.188 54.840 0.014 0.000 1.223 24 L CB -1.113 40.960 42.059 0.022 0.000 1.327 24 L HN 0.661 nan 8.230 nan 0.000 0.716 25 R N 2.928 123.429 120.500 0.001 0.000 2.517 25 R HA 0.717 5.057 4.340 0.000 0.000 0.250 25 R C 0.583 176.876 176.300 -0.012 0.000 1.213 25 R CA -0.765 55.326 56.100 -0.015 0.000 1.146 25 R CB 0.845 31.121 30.300 -0.040 0.000 1.279 25 R HN 0.512 nan 8.270 nan 0.000 0.597 26 L N 0.742 121.929 121.223 -0.059 0.000 2.439 26 L HA 0.163 4.503 4.340 0.000 0.000 0.264 26 L C -0.848 175.905 176.870 -0.196 0.000 1.531 26 L CA -0.133 54.668 54.840 -0.065 0.000 0.727 26 L CB 1.362 43.433 42.059 0.021 0.000 0.952 26 L HN 0.554 nan 8.230 nan 0.000 0.521 27 S N 0.749 116.370 115.700 -0.132 0.000 2.516 27 S HA 0.391 4.861 4.470 0.000 0.000 0.282 27 S C -0.176 174.378 174.600 -0.076 0.000 1.286 27 S CA -0.149 57.966 58.200 -0.142 0.000 1.066 27 S CB 0.482 63.633 63.200 -0.083 0.000 0.884 27 S HN 0.280 nan 8.310 nan 0.000 0.491 28 V N 7.125 126.983 119.914 -0.093 0.000 2.513 28 V HA 0.486 4.606 4.120 0.000 0.000 0.299 28 V C -0.363 175.859 176.094 0.213 0.000 1.035 28 V CA -0.844 61.492 62.300 0.060 0.000 0.889 28 V CB 1.368 33.212 31.823 0.036 0.000 0.988 28 V HN 0.870 nan 8.190 nan 0.000 0.440 29 F N 4.891 124.907 119.950 0.109 0.000 2.444 29 F HA 0.773 5.300 4.527 0.000 0.000 0.342 29 F C 0.002 175.929 175.800 0.212 0.000 1.121 29 F CA -0.955 57.125 58.000 0.134 0.000 0.997 29 F CB 1.253 40.311 39.000 0.096 0.000 1.130 29 F HN 0.475 nan 8.300 nan 0.000 0.454 30 R N 4.155 124.793 120.500 0.230 0.000 2.387 30 R HA 0.458 4.798 4.340 0.000 0.000 0.314 30 R C -1.366 174.780 176.300 -0.258 0.000 0.958 30 R CA -0.441 55.628 56.100 -0.053 0.000 0.846 30 R CB 1.560 31.894 30.300 0.055 0.000 1.147 30 R HN 0.700 nan 8.270 nan 0.000 0.447 31 S N 2.997 118.500 115.700 -0.328 0.000 2.634 31 S HA 0.362 4.832 4.470 0.000 0.000 0.296 31 S C 1.090 175.629 174.600 -0.100 0.000 1.104 31 S CA -0.968 57.080 58.200 -0.254 0.000 0.920 31 S CB 1.187 64.171 63.200 -0.360 0.000 1.111 31 S HN 0.543 nan 8.310 nan 0.000 0.493 32 L N 0.086 121.277 121.223 -0.054 0.000 2.103 32 L HA -0.159 4.181 4.340 0.000 0.000 0.215 32 L C 2.285 179.141 176.870 -0.024 0.000 1.080 32 L CA 1.373 56.196 54.840 -0.028 0.000 0.764 32 L CB -0.384 41.666 42.059 -0.015 0.000 0.890 32 L HN 0.630 nan 8.230 nan 0.000 0.435 33 K N -2.277 118.101 120.400 -0.035 0.000 2.436 33 K HA 0.251 4.571 4.320 0.000 0.000 0.198 33 K C 0.675 177.418 176.600 0.238 0.000 1.174 33 K CA 0.457 56.778 56.287 0.056 0.000 0.951 33 K CB 0.508 33.026 32.500 0.029 0.000 1.040 33 K HN 0.411 nan 8.250 nan 0.000 0.536 34 H N -1.392 117.587 119.070 -0.151 0.000 3.605 34 H HA 0.538 5.094 4.556 0.000 0.000 0.307 34 H C -0.760 174.383 175.328 -0.308 0.000 1.692 34 H CA -1.129 54.751 56.048 -0.279 0.000 1.453 34 H CB 2.420 31.902 29.762 -0.467 0.000 1.511 34 H HN -0.144 nan 8.280 nan 0.000 0.809 35 I N 0.587 120.949 120.570 -0.347 0.000 2.744 35 I HA 0.173 4.343 4.170 0.000 0.000 0.285 35 I C -2.075 173.870 176.117 -0.286 0.000 1.530 35 I CA -0.459 60.726 61.300 -0.192 0.000 1.064 35 I CB 1.189 39.133 38.000 -0.093 0.000 1.429 35 I HN 0.461 nan 8.210 nan 0.000 0.425 36 Y N 5.757 126.076 120.300 0.031 0.000 2.499 36 Y HA 0.883 5.433 4.550 0.000 0.000 0.347 36 Y C 0.017 175.980 175.900 0.107 0.000 0.987 36 Y CA -1.064 57.089 58.100 0.087 0.000 1.044 36 Y CB 2.088 40.634 38.460 0.143 0.000 1.245 36 Y HN 0.627 nan 8.280 nan 0.000 0.461 37 A N 2.168 125.126 122.820 0.230 0.000 2.398 37 A HA 0.733 5.053 4.320 0.000 0.000 0.301 37 A C -1.299 176.353 177.584 0.113 0.000 1.041 37 A CA -0.808 51.318 52.037 0.148 0.000 0.711 37 A CB 1.331 20.402 19.000 0.119 0.000 1.240 37 A HN 0.767 nan 8.150 nan 0.000 0.420 38 Q N 1.656 121.502 119.800 0.076 0.000 2.353 38 Q HA 0.462 4.802 4.340 0.000 0.000 0.268 38 Q C -1.014 175.003 176.000 0.029 0.000 1.045 38 Q CA -0.875 54.960 55.803 0.052 0.000 0.811 38 Q CB 2.486 31.247 28.738 0.038 0.000 1.305 38 Q HN 0.618 nan 8.270 nan 0.000 0.447 39 I N 3.995 124.584 120.570 0.032 0.000 2.276 39 I HA 0.285 4.455 4.170 0.000 0.000 0.290 39 I C -0.054 176.072 176.117 0.015 0.000 1.109 39 I CA -0.107 61.209 61.300 0.026 0.000 1.229 39 I CB -0.157 37.864 38.000 0.035 0.000 1.452 39 I HN 0.532 nan 8.210 nan 0.000 0.497 40 I N 4.656 125.228 120.570 0.004 0.000 2.440 40 I HA 0.157 4.327 4.170 0.000 0.000 0.294 40 I C 0.084 176.200 176.117 -0.002 0.000 0.995 40 I CA -0.323 60.976 61.300 -0.002 0.000 1.306 40 I CB 1.507 39.499 38.000 -0.014 0.000 1.407 40 I HN 0.419 nan 8.210 nan 0.000 0.501 41 D N 4.686 125.086 120.400 -0.001 0.000 2.464 41 D HA 0.267 4.907 4.640 0.000 0.000 0.243 41 D C -0.425 175.872 176.300 -0.005 0.000 1.104 41 D CA -0.434 53.565 54.000 -0.001 0.000 0.883 41 D CB 0.743 41.545 40.800 0.003 0.000 1.050 41 D HN 0.358 nan 8.370 nan 0.000 0.524 42 D N 2.043 122.438 120.400 -0.008 0.000 2.223 42 D HA 0.106 4.746 4.640 0.000 0.000 0.250 42 D C 1.060 177.355 176.300 -0.008 0.000 1.287 42 D CA -0.115 53.878 54.000 -0.011 0.000 0.977 42 D CB 0.435 41.227 40.800 -0.014 0.000 1.177 42 D HN 0.352 nan 8.370 nan 0.000 0.536 43 E N -0.939 119.256 120.200 -0.008 0.000 4.120 43 E HA -0.310 4.040 4.350 0.000 0.000 0.191 43 E C 1.383 177.979 176.600 -0.006 0.000 1.227 43 E CA 1.662 58.058 56.400 -0.006 0.000 2.327 43 E CB -1.188 28.509 29.700 -0.004 0.000 1.820 43 E HN 0.466 nan 8.360 nan 0.000 0.383 44 K N 1.082 121.480 120.400 -0.005 0.000 2.432 44 K HA 0.100 4.420 4.320 0.000 0.000 0.196 44 K C 0.964 177.561 176.600 -0.006 0.000 1.038 44 K CA 0.776 57.061 56.287 -0.004 0.000 0.986 44 K CB 0.045 32.544 32.500 -0.002 0.000 0.782 44 K HN 0.498 nan 8.250 nan 0.000 0.485 45 G N 1.854 110.650 108.800 -0.008 0.000 2.372 45 G HA2 -0.227 3.733 3.960 0.000 0.000 0.297 45 G HA3 -0.227 3.733 3.960 0.000 0.000 0.297 45 G C -0.330 174.565 174.900 -0.009 0.000 1.005 45 G CA 0.195 45.289 45.100 -0.010 0.000 1.173 45 G HN 0.120 nan 8.290 nan 0.000 0.511 46 V N -0.695 119.216 119.914 -0.006 0.000 3.178 46 V HA 0.749 4.869 4.120 0.000 0.000 0.302 46 V C 0.239 176.333 176.094 0.000 0.000 1.262 46 V CA -0.568 61.730 62.300 -0.003 0.000 1.030 46 V CB 2.393 34.216 31.823 -0.000 0.000 1.074 46 V HN 0.421 nan 8.190 nan 0.000 0.438 47 T N 2.447 117.003 114.554 0.004 0.000 2.859 47 T HA 0.611 4.961 4.350 0.000 0.000 0.281 47 T C 0.239 174.947 174.700 0.013 0.000 1.005 47 T CA -0.190 61.915 62.100 0.009 0.000 1.025 47 T CB 1.650 70.526 68.868 0.013 0.000 0.977 47 T HN 0.399 nan 8.240 nan 0.000 0.458 48 L N 2.326 123.559 121.223 0.017 0.000 2.547 48 L HA 0.381 4.721 4.340 0.000 0.000 0.218 48 L C 0.307 177.190 176.870 0.023 0.000 1.048 48 L CA 0.459 55.309 54.840 0.018 0.000 0.859 48 L CB 0.141 42.210 42.059 0.017 0.000 1.128 48 L HN 0.380 nan 8.230 nan 0.000 0.483 49 V N -0.864 119.067 119.914 0.028 0.000 2.960 49 V HA 0.869 4.989 4.120 0.000 0.000 0.315 49 V C -0.456 175.664 176.094 0.042 0.000 1.087 49 V CA -0.428 61.892 62.300 0.034 0.000 0.982 49 V CB 1.912 33.756 31.823 0.035 0.000 1.039 49 V HN 0.296 nan 8.190 nan 0.000 0.437 50 S N 0.707 116.436 115.700 0.048 0.000 2.578 50 S HA 0.943 5.413 4.470 0.000 0.000 0.272 50 S C -0.987 173.649 174.600 0.060 0.000 1.145 50 S CA -0.174 58.063 58.200 0.063 0.000 0.835 50 S CB 1.824 65.066 63.200 0.070 0.000 1.104 50 S HN 2.350 nan 8.310 nan 0.000 0.458 51 A N 0.666 123.529 122.820 0.072 0.000 2.585 51 A HA 0.846 5.166 4.320 0.000 0.000 0.299 51 A C -0.569 177.042 177.584 0.045 0.000 1.047 51 A CA -0.113 51.952 52.037 0.047 0.000 0.723 51 A CB 0.570 19.587 19.000 0.028 0.000 1.275 51 A HN 2.407 nan 8.150 nan 0.000 0.408 52 S N 0.394 116.089 115.700 -0.008 0.000 2.570 52 S HA 0.822 5.292 4.470 0.000 0.000 0.270 52 S C 0.203 174.651 174.600 -0.253 0.000 1.149 52 S CA 0.124 58.251 58.200 -0.122 0.000 0.837 52 S CB 1.119 64.267 63.200 -0.087 0.000 1.124 52 S HN 2.314 nan 8.310 nan 0.000 0.465 53 S N 0.764 116.218 115.700 -0.410 0.000 2.639 53 S HA 0.030 4.500 4.470 0.000 0.000 0.252 53 S C 1.616 175.885 174.600 -0.552 0.000 1.413 53 S CA -0.034 57.893 58.200 -0.455 0.000 0.974 53 S CB -0.595 62.297 63.200 -0.514 0.000 0.899 53 S HN 0.949 nan 8.310 nan 0.000 0.562 54 L N 0.567 121.408 121.223 -0.637 0.000 2.510 54 L HA -0.308 4.032 4.340 0.000 0.000 0.219 54 L C 1.944 178.618 176.870 -0.327 0.000 1.109 54 L CA 2.576 57.083 54.840 -0.554 0.000 0.852 54 L CB -2.512 39.075 42.059 -0.787 0.000 0.911 54 L HN 0.880 nan 8.230 nan 0.000 0.454 55 A N -0.970 121.676 122.820 -0.290 0.000 3.004 55 A HA 0.331 4.651 4.320 0.000 0.000 0.252 55 A C 1.274 178.841 177.584 -0.027 0.000 1.802 55 A CA 0.834 52.875 52.037 0.006 0.000 1.424 55 A CB -0.831 18.301 19.000 0.221 0.000 1.005 55 A HN 0.598 nan 8.150 nan 0.000 0.631 56 L N -2.079 119.106 121.223 -0.063 0.000 5.674 56 L HA 0.105 4.445 4.340 0.000 0.000 0.586 56 L C 0.116 176.948 176.870 -0.064 0.000 0.599 56 L CA 0.863 55.676 54.840 -0.045 0.000 2.453 56 L CB -1.231 40.798 42.059 -0.049 0.000 1.794 56 L HN 0.570 nan 8.230 nan 0.000 0.546 57 K N -0.344 120.004 120.400 -0.087 0.000 6.495 57 K HA -0.258 4.062 4.320 0.000 0.000 0.185 57 K C -0.051 176.480 176.600 -0.116 0.000 1.420 57 K CA 1.010 57.245 56.287 -0.086 0.000 0.764 57 K CB -1.080 31.389 32.500 -0.052 0.000 0.555 57 K HN 0.499 nan 8.250 nan 0.000 0.540 58 L N 0.345 121.516 121.223 -0.087 0.000 0.591 58 L HA -0.210 4.130 4.340 0.000 0.000 0.356 58 L C -0.364 176.448 176.870 -0.097 0.000 1.007 58 L CA 2.197 56.984 54.840 -0.089 0.000 1.223 58 L CB -0.464 41.533 42.059 -0.103 0.000 0.022 58 L HN 0.618 nan 8.230 nan 0.000 0.093 59 K N 1.014 121.365 120.400 -0.082 0.000 2.485 59 K HA 0.119 4.439 4.320 0.000 0.000 0.271 59 K C 0.948 177.494 176.600 -0.090 0.000 0.967 59 K CA 0.931 57.173 56.287 -0.075 0.000 0.915 59 K CB -0.219 32.242 32.500 -0.065 0.000 0.930 59 K HN 0.798 nan 8.250 nan 0.000 0.527 60 G N 0.559 109.318 108.800 -0.069 0.000 3.393 60 G HA2 -0.056 3.904 3.960 0.000 0.000 0.255 60 G HA3 -0.056 3.904 3.960 0.000 0.000 0.255 60 G C -0.033 174.834 174.900 -0.055 0.000 1.097 60 G CA -0.131 44.931 45.100 -0.064 0.000 0.780 60 G HN 0.540 nan 8.290 nan 0.000 0.540 61 N N 0.580 119.243 118.700 -0.061 0.000 2.405 61 N HA 0.223 4.963 4.740 0.000 0.000 0.299 61 N C 0.753 176.224 175.510 -0.065 0.000 1.075 61 N CA -0.547 52.471 53.050 -0.053 0.000 0.884 61 N CB 1.577 40.036 38.487 -0.047 0.000 1.194 61 N HN -0.223 nan 8.380 nan 0.000 0.491 62 K N 1.183 121.549 120.400 -0.057 0.000 2.008 62 K HA -0.124 4.196 4.320 0.000 0.000 0.226 62 K C 1.916 178.471 176.600 -0.075 0.000 0.994 62 K CA 2.242 58.490 56.287 -0.065 0.000 1.069 62 K CB -1.450 31.015 32.500 -0.058 0.000 0.760 62 K HN 0.844 nan 8.250 nan 0.000 0.465 63 T N 0.309 114.816 114.554 -0.078 0.000 2.668 63 T HA -0.263 4.087 4.350 0.000 0.000 0.265 63 T C 1.861 176.516 174.700 -0.074 0.000 1.041 63 T CA 2.089 64.138 62.100 -0.086 0.000 1.160 63 T CB -0.510 68.304 68.868 -0.090 0.000 0.857 63 T HN 0.240 nan 8.240 nan 0.000 0.455 64 E N 0.813 120.974 120.200 -0.065 0.000 2.049 64 E HA -0.071 4.279 4.350 0.000 0.000 0.198 64 E C 2.439 179.002 176.600 -0.062 0.000 1.007 64 E CA 1.242 57.607 56.400 -0.058 0.000 0.809 64 E CB -0.907 28.762 29.700 -0.052 0.000 0.749 64 E HN 0.463 nan 8.360 nan 0.000 0.450 65 V N 0.828 120.698 119.914 -0.074 0.000 2.332 65 V HA -0.269 3.851 4.120 0.000 0.000 0.248 65 V C 2.089 178.138 176.094 -0.075 0.000 1.055 65 V CA 1.661 63.910 62.300 -0.085 0.000 1.038 65 V CB -0.895 30.858 31.823 -0.117 0.000 0.651 65 V HN 0.376 nan 8.190 nan 0.000 0.450 66 A N -0.852 121.924 122.820 -0.073 0.000 2.285 66 A HA -0.192 4.128 4.320 0.000 0.000 0.214 66 A C 2.251 179.809 177.584 -0.044 0.000 1.188 66 A CA 1.371 53.373 52.037 -0.058 0.000 0.707 66 A CB -0.401 18.558 19.000 -0.068 0.000 0.771 66 A HN 0.430 nan 8.150 nan 0.000 0.488 67 R N -1.224 119.249 120.500 -0.046 0.000 2.009 67 R HA 0.067 4.407 4.340 0.000 0.000 0.206 67 R C 2.202 178.486 176.300 -0.026 0.000 1.356 67 R CA 1.148 57.227 56.100 -0.035 0.000 1.088 67 R CB -1.008 29.269 30.300 -0.038 0.000 0.959 67 R HN 0.661 nan 8.270 nan 0.000 0.469 68 Q N 0.791 120.571 119.800 -0.034 0.000 2.133 68 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 68 Q C 2.039 178.023 176.000 -0.026 0.000 0.991 68 Q CA 1.851 57.636 55.803 -0.030 0.000 0.867 68 Q CB -0.435 28.279 28.738 -0.039 0.000 0.911 68 Q HN 0.107 nan 8.270 nan 0.000 0.417 69 V N 0.451 120.343 119.914 -0.037 0.000 2.469 69 V HA -0.212 3.908 4.120 0.000 0.000 0.251 69 V C 1.751 177.847 176.094 0.002 0.000 1.064 69 V CA 2.262 64.543 62.300 -0.032 0.000 1.066 69 V CB -0.717 31.073 31.823 -0.056 0.000 0.667 69 V HN 0.514 nan 8.190 nan 0.000 0.461 70 G N -0.359 108.448 108.800 0.010 0.000 2.456 70 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 70 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 70 G C 1.578 176.496 174.900 0.030 0.000 1.215 70 G CA 0.615 45.736 45.100 0.036 0.000 0.805 70 G HN 0.480 nan 8.290 nan 0.000 0.537 71 R N 0.908 121.416 120.500 0.014 0.000 2.133 71 R HA -0.091 4.249 4.340 0.000 0.000 0.247 71 R C 2.882 179.189 176.300 0.013 0.000 1.151 71 R CA 1.088 57.196 56.100 0.012 0.000 0.971 71 R CB -0.490 29.811 30.300 0.002 0.000 0.866 71 R HN 0.360 nan 8.270 nan 0.000 0.447 72 A N 1.791 124.616 122.820 0.008 0.000 1.849 72 A HA -0.242 4.078 4.320 0.000 0.000 0.216 72 A C 2.176 179.771 177.584 0.019 0.000 1.225 72 A CA 1.721 53.762 52.037 0.007 0.000 0.653 72 A CB -0.977 18.023 19.000 -0.001 0.000 0.844 72 A HN 0.344 nan 8.150 nan 0.000 0.453 73 L N -0.680 120.560 121.223 0.029 0.000 2.034 73 L HA -0.240 4.100 4.340 0.000 0.000 0.217 73 L C 2.681 179.575 176.870 0.040 0.000 1.077 73 L CA 2.426 57.291 54.840 0.041 0.000 0.769 73 L CB -0.546 41.548 42.059 0.059 0.000 0.890 73 L HN 0.498 nan 8.230 nan 0.000 0.435 74 A N -0.178 122.666 122.820 0.040 0.000 1.836 74 A HA -0.320 4.000 4.320 0.000 0.000 0.215 74 A C 2.003 179.604 177.584 0.027 0.000 1.214 74 A CA 2.128 54.188 52.037 0.037 0.000 0.636 74 A CB -1.156 17.864 19.000 0.034 0.000 0.847 74 A HN 0.612 nan 8.150 nan 0.000 0.451 75 E N -0.221 119.992 120.200 0.021 0.000 2.136 75 E HA -0.305 4.045 4.350 0.000 0.000 0.208 75 E C 2.123 178.733 176.600 0.017 0.000 1.035 75 E CA 2.000 58.409 56.400 0.016 0.000 0.838 75 E CB -0.291 29.416 29.700 0.011 0.000 0.748 75 E HN 0.617 nan 8.360 nan 0.000 0.459 76 K N 0.434 120.845 120.400 0.019 0.000 1.973 76 K HA -0.157 4.163 4.320 0.000 0.000 0.212 76 K C 2.305 178.918 176.600 0.021 0.000 1.047 76 K CA 1.016 57.314 56.287 0.019 0.000 0.937 76 K CB -0.378 32.135 32.500 0.021 0.000 0.721 76 K HN 0.101 nan 8.250 nan 0.000 0.440 77 A N 2.059 124.895 122.820 0.026 0.000 1.879 77 A HA -0.293 4.027 4.320 0.000 0.000 0.222 77 A C 2.204 179.802 177.584 0.024 0.000 1.368 77 A CA 2.233 54.287 52.037 0.028 0.000 0.707 77 A CB -1.352 17.669 19.000 0.036 0.000 0.846 77 A HN 0.300 nan 8.150 nan 0.000 0.468 78 L N -1.087 120.150 121.223 0.024 0.000 2.113 78 L HA -0.386 3.954 4.340 0.000 0.000 0.221 78 L C 3.051 179.931 176.870 0.017 0.000 1.084 78 L CA 1.730 56.582 54.840 0.020 0.000 0.787 78 L CB -0.699 41.371 42.059 0.018 0.000 0.893 78 L HN 0.584 nan 8.230 nan 0.000 0.440 79 A N -0.286 122.544 122.820 0.016 0.000 1.896 79 A HA -0.271 4.049 4.320 0.000 0.000 0.220 79 A C 2.059 179.651 177.584 0.013 0.000 1.206 79 A CA 2.359 54.404 52.037 0.013 0.000 0.647 79 A CB -0.783 18.225 19.000 0.013 0.000 0.828 79 A HN 0.321 nan 8.150 nan 0.000 0.455 80 L N -1.962 119.270 121.223 0.015 0.000 2.056 80 L HA 0.124 4.464 4.340 0.000 0.000 0.207 80 L C 2.107 178.985 176.870 0.013 0.000 1.078 80 L CA 2.106 56.954 54.840 0.014 0.000 0.749 80 L CB -0.709 41.359 42.059 0.015 0.000 0.901 80 L HN 0.713 nan 8.230 nan 0.000 0.433 81 G N -2.716 106.093 108.800 0.015 0.000 2.870 81 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 81 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 81 G C 0.309 175.219 174.900 0.017 0.000 0.973 81 G CA -0.442 44.667 45.100 0.015 0.000 0.807 81 G HN 0.024 nan 8.290 nan 0.000 0.573 82 I N 0.655 121.237 120.570 0.020 0.000 2.993 82 I HA 0.374 4.544 4.170 0.000 0.000 0.286 82 I C 0.962 177.095 176.117 0.026 0.000 1.215 82 I CA 1.239 62.553 61.300 0.024 0.000 1.393 82 I CB 1.172 39.189 38.000 0.029 0.000 1.371 82 I HN 0.440 nan 8.210 nan 0.000 0.602 83 K N 2.173 122.591 120.400 0.029 0.000 3.009 83 K HA -0.013 4.307 4.320 0.000 0.000 0.281 83 K C -0.263 176.359 176.600 0.035 0.000 2.670 83 K CA -0.415 55.890 56.287 0.030 0.000 1.497 83 K CB -0.076 32.438 32.500 0.023 0.000 2.907 83 K HN 0.443 nan 8.250 nan 0.000 0.366 84 Q N 2.863 122.682 119.800 0.031 0.000 2.281 84 Q HA 0.377 4.717 4.340 0.000 0.000 0.267 84 Q C -0.831 175.193 176.000 0.040 0.000 1.053 84 Q CA 0.022 55.845 55.803 0.034 0.000 0.905 84 Q CB 1.069 29.823 28.738 0.026 0.000 1.195 84 Q HN 0.255 nan 8.270 nan 0.000 0.398 85 V N 1.060 121.006 119.914 0.054 0.000 3.188 85 V HA 1.001 5.121 4.120 0.000 0.000 0.305 85 V C -1.331 174.814 176.094 0.084 0.000 1.232 85 V CA -0.517 61.820 62.300 0.062 0.000 1.043 85 V CB 1.734 33.598 31.823 0.068 0.000 1.068 85 V HN 0.925 nan 8.190 nan 0.000 0.439 86 A N 2.454 125.322 122.820 0.079 0.000 2.306 86 A HA 0.826 5.146 4.320 0.000 0.000 0.314 86 A C -0.427 177.249 177.584 0.155 0.000 1.164 86 A CA -0.462 51.637 52.037 0.103 0.000 0.822 86 A CB 0.805 19.838 19.000 0.056 0.000 1.130 86 A HN 1.233 nan 8.150 nan 0.000 0.496 87 F N 0.986 120.970 119.950 0.057 0.000 1.983 87 F HA 0.349 4.876 4.527 0.000 0.000 0.219 87 F C 1.062 176.903 175.800 0.070 0.000 0.907 87 F CA 1.470 59.526 58.000 0.093 0.000 1.180 87 F CB 0.379 39.476 39.000 0.160 0.000 2.003 87 F HN 0.775 nan 8.300 nan 0.000 0.563 88 D N -1.342 118.619 120.400 -0.732 0.000 5.355 88 D HA 0.105 4.745 4.640 0.000 0.000 0.362 88 D C -1.318 174.716 176.300 -0.445 0.000 1.870 88 D CA -0.041 53.660 54.000 -0.497 0.000 1.038 88 D CB 0.320 40.874 40.800 -0.411 0.000 1.544 88 D HN 0.377 nan 8.370 nan 0.000 0.702 89 R N 0.395 120.689 120.500 -0.342 0.000 1.449 89 R HA -0.041 4.299 4.340 0.000 0.000 0.409 89 R C 0.752 177.018 176.300 -0.056 0.000 1.293 89 R CA 1.102 57.153 56.100 -0.082 0.000 1.031 89 R CB -1.713 28.668 30.300 0.136 0.000 3.144 89 R HN 0.653 nan 8.270 nan 0.000 0.495 90 G N 6.072 114.850 108.800 -0.036 0.000 2.982 90 G HA2 -0.226 3.734 3.960 0.000 0.000 0.193 90 G HA3 -0.226 3.734 3.960 0.000 0.000 0.193 90 G C -1.339 173.569 174.900 0.012 0.000 1.431 90 G CA 0.913 45.994 45.100 -0.032 0.000 0.787 90 G HN 0.573 nan 8.290 nan 0.000 0.720 91 P HA 0.041 nan 4.420 nan 0.000 0.246 91 P C 0.797 178.244 177.300 0.245 0.000 1.686 91 P CA 0.024 63.144 63.100 0.034 0.000 0.867 91 P CB -0.605 30.869 31.700 -0.378 0.000 1.733 92 Y N 0.691 121.008 120.300 0.028 0.000 1.997 92 Y HA -0.282 4.268 4.550 0.000 0.000 0.265 92 Y C 1.580 177.554 175.900 0.122 0.000 1.193 92 Y CA 1.426 59.591 58.100 0.109 0.000 1.106 92 Y CB -2.014 36.568 38.460 0.203 0.000 0.940 92 Y HN 0.132 nan 8.280 nan 0.000 0.494 93 K N -1.111 118.996 120.400 -0.489 0.000 3.160 93 K HA -0.318 4.002 4.320 0.000 0.000 0.280 93 K C -0.336 176.089 176.600 -0.292 0.000 1.154 93 K CA 0.958 57.006 56.287 -0.398 0.000 0.822 93 K CB -2.770 29.680 32.500 -0.083 0.000 1.239 93 K HN 0.650 nan 8.250 nan 0.000 0.489 94 Y N 1.070 121.009 120.300 -0.601 0.000 2.974 94 Y HA -0.232 4.318 4.550 0.000 0.000 0.269 94 Y C 0.030 175.912 175.900 -0.030 0.000 1.102 94 Y CA 2.069 60.054 58.100 -0.192 0.000 0.929 94 Y CB -0.483 37.870 38.460 -0.178 0.000 1.172 94 Y HN 0.465 nan 8.280 nan 0.000 0.356 95 H N 3.318 122.215 119.070 -0.288 0.000 3.094 95 H HA 0.498 5.054 4.556 0.000 0.000 0.346 95 H C 0.269 175.478 175.328 -0.198 0.000 1.238 95 H CA -0.397 55.529 56.048 -0.203 0.000 1.209 95 H CB 0.807 30.509 29.762 -0.099 0.000 1.911 95 H HN 0.817 nan 8.280 nan 0.000 0.540 96 G N 2.914 111.288 108.800 -0.710 0.000 2.625 96 G HA2 -0.286 3.674 3.960 0.000 0.000 0.311 96 G HA3 -0.286 3.674 3.960 0.000 0.000 0.311 96 G C 0.229 174.915 174.900 -0.358 0.000 1.324 96 G CA 1.797 46.536 45.100 -0.602 0.000 0.918 96 G HN 1.852 nan 8.290 nan 0.000 0.556 97 R N -3.666 116.684 120.500 -0.250 0.000 3.758 97 R HA -0.127 4.213 4.340 0.000 0.000 0.266 97 R C 0.408 176.621 176.300 -0.145 0.000 1.158 97 R CA 1.471 57.477 56.100 -0.156 0.000 0.764 97 R CB -2.537 27.695 30.300 -0.113 0.000 1.116 97 R HN 1.271 nan 8.270 nan 0.000 0.506 98 V N 1.685 121.468 119.914 -0.219 0.000 2.521 98 V HA 0.045 4.165 4.120 0.000 0.000 0.286 98 V C 1.046 177.047 176.094 -0.155 0.000 1.034 98 V CA -0.024 62.113 62.300 -0.272 0.000 1.045 98 V CB 1.138 32.725 31.823 -0.394 0.000 0.974 98 V HN 0.263 nan 8.190 nan 0.000 0.480 99 K N 4.590 124.919 120.400 -0.118 0.000 3.192 99 K HA 0.264 4.584 4.320 0.000 0.000 0.269 99 K C 0.755 177.314 176.600 -0.067 0.000 1.270 99 K CA 0.000 56.272 56.287 -0.026 0.000 1.249 99 K CB 0.080 32.654 32.500 0.124 0.000 1.528 99 K HN 0.687 nan 8.250 nan 0.000 0.360 100 A N 2.538 125.306 122.820 -0.087 0.000 2.900 100 A HA 0.069 4.389 4.320 0.000 0.000 0.246 100 A C 0.663 178.233 177.584 -0.024 0.000 1.725 100 A CA -0.269 51.736 52.037 -0.054 0.000 1.400 100 A CB -0.770 18.202 19.000 -0.047 0.000 0.973 100 A HN 0.447 nan 8.150 nan 0.000 0.635 101 L N -2.475 118.743 121.223 -0.009 0.000 2.379 101 L HA 0.828 5.168 4.340 0.000 0.000 0.269 101 L C 0.622 177.500 176.870 0.013 0.000 1.084 101 L CA 0.042 54.885 54.840 0.006 0.000 0.802 101 L CB -0.057 42.014 42.059 0.019 0.000 1.175 101 L HN 0.268 nan 8.230 nan 0.000 0.448 102 A N 1.991 124.817 122.820 0.011 0.000 3.141 102 A HA 0.165 4.485 4.320 0.000 0.000 0.158 102 A C 1.062 178.659 177.584 0.021 0.000 1.606 102 A CA 0.958 53.003 52.037 0.013 0.000 1.052 102 A CB -0.450 18.555 19.000 0.009 0.000 1.645 102 A HN 1.001 nan 8.150 nan 0.000 0.778 103 E N -1.419 118.793 120.200 0.019 0.000 3.444 103 E HA -0.288 4.062 4.350 0.000 0.000 0.457 103 E C 1.027 177.644 176.600 0.029 0.000 1.618 103 E CA 1.715 58.129 56.400 0.023 0.000 1.237 103 E CB -2.278 27.437 29.700 0.025 0.000 1.327 103 E HN 1.561 nan 8.360 nan 0.000 0.428 104 G N 1.034 109.857 108.800 0.038 0.000 2.134 104 G HA2 0.149 4.109 3.960 0.000 0.000 0.253 104 G HA3 0.149 4.109 3.960 0.000 0.000 0.253 104 G C 0.743 175.669 174.900 0.044 0.000 0.960 104 G CA 0.870 45.998 45.100 0.046 0.000 0.922 104 G HN 0.738 nan 8.290 nan 0.000 0.394 105 A N 3.868 126.712 122.820 0.039 0.000 2.268 105 A HA 0.101 4.421 4.320 0.000 0.000 0.221 105 A C 2.213 179.823 177.584 0.043 0.000 1.287 105 A CA 0.289 52.347 52.037 0.034 0.000 0.902 105 A CB -0.255 18.761 19.000 0.027 0.000 0.877 105 A HN 0.697 nan 8.150 nan 0.000 0.487 106 R N 0.794 121.331 120.500 0.061 0.000 2.371 106 R HA -0.141 4.199 4.340 0.000 0.000 0.226 106 R C -0.365 175.978 176.300 0.070 0.000 1.132 106 R CA 1.035 57.186 56.100 0.086 0.000 1.027 106 R CB -0.656 29.725 30.300 0.135 0.000 0.848 106 R HN 0.492 nan 8.270 nan 0.000 0.479 107 E N -1.448 118.778 120.200 0.043 0.000 3.055 107 E HA -0.220 4.130 4.350 0.000 0.000 0.241 107 E C 0.176 176.782 176.600 0.010 0.000 2.002 107 E CA 1.176 57.589 56.400 0.022 0.000 0.930 107 E CB -1.123 28.588 29.700 0.018 0.000 0.925 107 E HN 0.578 nan 8.360 nan 0.000 0.337 108 G N 1.154 109.949 108.800 -0.008 0.000 4.103 108 G HA2 0.453 4.413 3.960 0.000 0.000 0.163 108 G HA3 0.453 4.413 3.960 0.000 0.000 0.163 108 G C 0.450 175.336 174.900 -0.023 0.000 0.840 108 G CA 0.271 45.342 45.100 -0.048 0.000 0.905 108 G HN 1.194 nan 8.290 nan 0.000 0.377 109 G N 0.000 108.795 108.800 -0.008 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925