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 2wdk_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 R N 0.132 120.518 120.500 -0.189 0.000 2.836 2 R HA 0.735 5.074 4.340 -0.000 0.000 0.269 2 R C -0.662 175.296 176.300 -0.569 0.000 1.010 2 R CA -1.107 54.748 56.100 -0.407 0.000 0.930 2 R CB 2.975 32.919 30.300 -0.594 0.000 1.218 2 R HN 0.645 nan 8.270 nan 0.000 0.473 3 R N 1.863 122.047 120.500 -0.528 0.000 2.198 3 R HA 0.281 4.621 4.340 -0.000 0.000 0.339 3 R C -1.392 174.675 176.300 -0.390 0.000 1.020 3 R CA -0.153 55.736 56.100 -0.351 0.000 0.864 3 R CB 0.400 30.607 30.300 -0.155 0.000 1.105 3 R HN 0.475 nan 8.270 nan 0.000 0.463 4 Y N 1.629 121.914 120.300 -0.025 0.000 2.446 4 Y HA 0.277 4.827 4.550 -0.001 0.000 0.345 4 Y C -0.291 175.567 175.900 -0.070 0.000 0.984 4 Y CA -1.100 56.984 58.100 -0.027 0.000 1.058 4 Y CB 2.127 40.563 38.460 -0.039 0.000 1.220 4 Y HN 0.481 nan 8.280 nan 0.000 0.455 5 E N 2.284 122.580 120.200 0.160 0.000 2.035 5 E HA 0.362 4.712 4.350 -0.000 0.000 0.271 5 E C -1.092 175.540 176.600 0.053 0.000 0.953 5 E CA -0.519 55.910 56.400 0.048 0.000 0.777 5 E CB 1.162 31.108 29.700 0.411 0.000 1.104 5 E HN 0.333 nan 8.360 nan 0.000 0.408 6 V N 4.328 124.202 119.914 -0.066 0.000 2.276 6 V HA 0.054 4.174 4.120 -0.000 0.000 0.249 6 V C 0.177 176.319 176.094 0.080 0.000 1.160 6 V CA -0.469 61.821 62.300 -0.016 0.000 1.042 6 V CB -0.703 31.064 31.823 -0.092 0.000 1.224 6 V HN 0.591 nan 8.190 nan 0.000 0.496 7 N N 5.219 123.992 118.700 0.121 0.000 2.497 7 N HA 0.530 5.270 4.740 -0.000 0.000 0.268 7 N C -0.759 174.772 175.510 0.034 0.000 1.171 7 N CA -0.236 52.898 53.050 0.140 0.000 0.948 7 N CB 1.093 39.649 38.487 0.115 0.000 1.069 7 N HN 0.515 nan 8.380 nan 0.000 0.460 8 I N 2.129 122.715 120.570 0.027 0.000 2.548 8 I HA 0.234 4.403 4.170 -0.000 0.000 0.287 8 I C -0.689 175.366 176.117 -0.103 0.000 1.103 8 I CA -0.857 60.429 61.300 -0.023 0.000 1.049 8 I CB 1.947 39.982 38.000 0.059 0.000 1.232 8 I HN 0.143 nan 8.210 nan 0.000 0.429 9 V N 6.519 126.318 119.914 -0.191 0.000 2.612 9 V HA 0.532 4.652 4.120 -0.000 0.000 0.301 9 V C -0.092 175.981 176.094 -0.034 0.000 1.046 9 V CA -0.480 61.676 62.300 -0.239 0.000 0.946 9 V CB 2.028 33.592 31.823 -0.432 0.000 1.003 9 V HN 0.395 nan 8.190 nan 0.000 0.459 10 L N 2.087 123.360 121.223 0.083 0.000 2.211 10 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 10 L C 0.244 177.186 176.870 0.121 0.000 1.031 10 L CA -0.639 54.271 54.840 0.116 0.000 0.877 10 L CB 1.011 43.176 42.059 0.178 0.000 1.457 10 L HN 0.574 nan 8.230 nan 0.000 0.466 11 N N 2.567 121.318 118.700 0.084 0.000 2.401 11 N HA 0.152 4.891 4.740 -0.000 0.000 0.255 11 N C -1.964 173.585 175.510 0.065 0.000 1.110 11 N CA -1.299 51.790 53.050 0.065 0.000 0.949 11 N CB 1.411 39.919 38.487 0.034 0.000 1.110 11 N HN 0.311 nan 8.380 nan 0.000 0.490 12 P HA -0.036 nan 4.420 nan 0.000 0.236 12 P C -0.384 176.931 177.300 0.026 0.000 1.172 12 P CA 0.710 63.863 63.100 0.088 0.000 0.759 12 P CB 0.282 32.052 31.700 0.117 0.000 0.843 13 N N 0.091 118.798 118.700 0.012 0.000 2.458 13 N HA 0.207 4.946 4.740 -0.000 0.000 0.274 13 N C 0.179 175.677 175.510 -0.021 0.000 1.242 13 N CA -0.056 52.992 53.050 -0.002 0.000 0.904 13 N CB 0.741 39.233 38.487 0.008 0.000 1.206 13 N HN 0.262 nan 8.380 nan 0.000 0.510 14 L N 0.452 121.646 121.223 -0.048 0.000 2.352 14 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 14 L C 0.343 177.167 176.870 -0.076 0.000 1.034 14 L CA -1.069 53.736 54.840 -0.059 0.000 0.806 14 L CB 1.114 43.129 42.059 -0.075 0.000 1.244 14 L HN 0.110 nan 8.230 nan 0.000 0.447 15 D N -0.565 119.799 120.400 -0.059 0.000 2.387 15 D HA 0.087 4.727 4.640 -0.000 0.000 0.251 15 D C 0.681 176.938 176.300 -0.073 0.000 1.141 15 D CA -0.602 53.365 54.000 -0.055 0.000 0.987 15 D CB 0.650 41.430 40.800 -0.034 0.000 1.116 15 D HN 0.350 nan 8.370 nan 0.000 0.491 16 Q N 0.864 120.627 119.800 -0.062 0.000 2.133 16 Q HA -0.187 4.152 4.340 -0.000 0.000 0.208 16 Q C 1.948 177.919 176.000 -0.047 0.000 0.991 16 Q CA 1.762 57.529 55.803 -0.061 0.000 0.867 16 Q CB -1.009 27.708 28.738 -0.034 0.000 0.911 16 Q HN 0.558 nan 8.270 nan 0.000 0.417 17 S N 1.434 117.115 115.700 -0.032 0.000 2.336 17 S HA -0.152 4.317 4.470 -0.000 0.000 0.214 17 S C 2.031 176.618 174.600 -0.021 0.000 1.032 17 S CA 1.044 59.233 58.200 -0.019 0.000 1.001 17 S CB -0.349 62.843 63.200 -0.012 0.000 0.953 17 S HN 0.385 nan 8.310 nan 0.000 0.430 18 Q N 0.712 120.497 119.800 -0.025 0.000 2.142 18 Q HA -0.230 4.110 4.340 -0.000 0.000 0.213 18 Q C 2.275 178.259 176.000 -0.026 0.000 1.004 18 Q CA 1.815 57.605 55.803 -0.022 0.000 0.883 18 Q CB -0.546 28.176 28.738 -0.026 0.000 0.939 18 Q HN 0.488 nan 8.270 nan 0.000 0.413 19 L N -0.106 121.082 121.223 -0.058 0.000 2.083 19 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 19 L C 2.168 179.026 176.870 -0.020 0.000 1.083 19 L CA 1.444 56.237 54.840 -0.078 0.000 0.752 19 L CB -0.299 41.633 42.059 -0.213 0.000 0.899 19 L HN 0.204 nan 8.230 nan 0.000 0.433 20 A N -0.411 122.400 122.820 -0.014 0.000 2.066 20 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 20 A C 2.076 179.676 177.584 0.026 0.000 1.157 20 A CA 0.885 52.932 52.037 0.018 0.000 0.670 20 A CB -0.409 18.598 19.000 0.012 0.000 0.804 20 A HN 0.422 nan 8.150 nan 0.000 0.453 21 L N -0.115 121.117 121.223 0.014 0.000 1.961 21 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 21 L C 2.417 179.303 176.870 0.026 0.000 1.075 21 L CA 1.645 56.495 54.840 0.017 0.000 0.749 21 L CB -1.552 40.512 42.059 0.008 0.000 0.890 21 L HN 0.382 nan 8.230 nan 0.000 0.433 22 E N 0.345 120.561 120.200 0.026 0.000 2.284 22 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 22 E C 2.055 178.689 176.600 0.057 0.000 1.008 22 E CA 1.067 57.488 56.400 0.036 0.000 0.829 22 E CB -0.094 29.629 29.700 0.038 0.000 0.744 22 E HN 0.475 nan 8.360 nan 0.000 0.491 23 K N 0.354 120.799 120.400 0.075 0.000 2.186 23 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 23 K C 2.122 178.773 176.600 0.084 0.000 1.052 23 K CA 0.968 57.323 56.287 0.113 0.000 0.965 23 K CB 0.051 32.634 32.500 0.138 0.000 0.746 23 K HN 0.237 nan 8.250 nan 0.000 0.457 24 E N 1.039 121.273 120.200 0.057 0.000 2.150 24 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 24 E C 1.783 178.400 176.600 0.028 0.000 0.985 24 E CA 0.808 57.233 56.400 0.042 0.000 0.814 24 E CB -0.049 29.670 29.700 0.031 0.000 0.752 24 E HN 0.058 nan 8.360 nan 0.000 0.466 25 I N 1.911 122.496 120.570 0.025 0.000 2.163 25 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 25 I C 2.609 178.724 176.117 -0.003 0.000 1.081 25 I CA 1.072 62.380 61.300 0.013 0.000 1.353 25 I CB -0.805 37.203 38.000 0.013 0.000 1.054 25 I HN 0.227 nan 8.210 nan 0.000 0.407 26 I N 0.378 120.940 120.570 -0.013 0.000 2.208 26 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 26 I C 2.618 178.667 176.117 -0.113 0.000 1.097 26 I CA 1.168 62.420 61.300 -0.081 0.000 1.363 26 I CB -0.485 37.462 38.000 -0.088 0.000 1.051 26 I HN 0.330 nan 8.210 nan 0.000 0.413 27 Q N 0.716 120.488 119.800 -0.047 0.000 2.084 27 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 27 Q C 2.307 178.296 176.000 -0.019 0.000 0.978 27 Q CA 1.537 57.322 55.803 -0.031 0.000 0.844 27 Q CB -0.431 28.326 28.738 0.031 0.000 0.898 27 Q HN 0.545 nan 8.270 nan 0.000 0.426 28 R N 0.418 120.918 120.500 -0.000 0.000 2.080 28 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 28 R C 2.371 178.694 176.300 0.038 0.000 1.137 28 R CA 1.369 57.478 56.100 0.015 0.000 0.943 28 R CB -0.598 29.713 30.300 0.019 0.000 0.846 28 R HN 0.268 nan 8.270 nan 0.000 0.431 29 A N 1.636 124.481 122.820 0.042 0.000 1.859 29 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 29 A C 2.263 179.942 177.584 0.157 0.000 1.209 29 A CA 1.726 53.834 52.037 0.120 0.000 0.639 29 A CB -0.971 18.022 19.000 -0.011 0.000 0.835 29 A HN 0.225 nan 8.150 nan 0.000 0.450 30 L N -0.991 120.229 121.223 -0.005 0.000 1.997 30 L HA -0.287 4.052 4.340 -0.000 0.000 0.216 30 L C 2.729 179.628 176.870 0.048 0.000 1.074 30 L CA 2.254 57.081 54.840 -0.021 0.000 0.763 30 L CB -0.718 41.265 42.059 -0.127 0.000 0.890 30 L HN 0.648 nan 8.230 nan 0.000 0.434 31 E N 0.323 120.540 120.200 0.028 0.000 2.208 31 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 31 E C 1.792 178.405 176.600 0.021 0.000 0.988 31 E CA 0.961 57.375 56.400 0.023 0.000 0.828 31 E CB 0.022 29.729 29.700 0.010 0.000 0.763 31 E HN 0.566 nan 8.360 nan 0.000 0.478 32 N N -1.023 117.700 118.700 0.040 0.000 2.354 32 N HA -0.102 4.638 4.740 -0.000 0.000 0.179 32 N C 0.202 175.605 175.510 -0.177 0.000 1.021 32 N CA 0.463 53.478 53.050 -0.058 0.000 0.887 32 N CB 0.163 38.617 38.487 -0.055 0.000 0.974 32 N HN 0.166 nan 8.380 nan 0.000 0.437 33 Y N 0.206 120.485 120.300 -0.035 0.000 2.708 33 Y HA 0.294 4.844 4.550 -0.000 0.000 0.287 33 Y C 1.006 176.894 175.900 -0.020 0.000 1.145 33 Y CA -0.633 57.449 58.100 -0.030 0.000 1.249 33 Y CB 0.429 38.863 38.460 -0.043 0.000 1.152 33 Y HN -0.063 nan 8.280 nan 0.000 0.532 34 G N 1.195 110.031 108.800 0.060 0.000 2.359 34 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.298 34 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.298 34 G C -0.089 174.843 174.900 0.055 0.000 1.030 34 G CA 0.271 45.395 45.100 0.041 0.000 1.149 34 G HN 0.674 nan 8.290 nan 0.000 0.512 35 A N 1.317 124.166 122.820 0.048 0.000 2.323 35 A HA 0.766 5.086 4.320 -0.000 0.000 0.305 35 A C 0.572 178.165 177.584 0.015 0.000 1.275 35 A CA -0.417 51.641 52.037 0.035 0.000 0.804 35 A CB 0.775 19.789 19.000 0.023 0.000 1.152 35 A HN 0.747 nan 8.150 nan 0.000 0.487 36 R N 2.432 122.940 120.500 0.014 0.000 2.531 36 R HA 0.539 4.879 4.340 -0.000 0.000 0.273 36 R C -1.156 175.147 176.300 0.005 0.000 1.070 36 R CA 0.077 56.183 56.100 0.009 0.000 1.112 36 R CB 0.818 31.122 30.300 0.007 0.000 1.049 36 R HN 0.394 nan 8.270 nan 0.000 0.508 37 V N 3.496 123.416 119.914 0.010 0.000 2.667 37 V HA 0.258 4.378 4.120 -0.000 0.000 0.308 37 V C 0.674 176.768 176.094 0.000 0.000 1.048 37 V CA -0.735 61.571 62.300 0.010 0.000 0.928 37 V CB 1.814 33.668 31.823 0.051 0.000 1.004 37 V HN 0.835 nan 8.190 nan 0.000 0.444 38 E N 2.311 122.495 120.200 -0.027 0.000 3.286 38 E HA 0.275 4.624 4.350 -0.000 0.000 0.370 38 E C 0.302 176.892 176.600 -0.017 0.000 0.516 38 E CA -0.168 56.217 56.400 -0.025 0.000 1.885 38 E CB 0.172 29.845 29.700 -0.046 0.000 2.150 38 E HN 0.575 nan 8.360 nan 0.000 0.509 39 K N 0.307 120.683 120.400 -0.040 0.000 2.829 39 K HA 0.378 4.698 4.320 -0.000 0.000 0.302 39 K C -0.176 176.396 176.600 -0.047 0.000 1.028 39 K CA -0.282 56.019 56.287 0.023 0.000 1.054 39 K CB 0.445 33.074 32.500 0.216 0.000 1.279 39 K HN 0.100 nan 8.250 nan 0.000 0.485 40 V N 1.468 121.394 119.914 0.021 0.000 5.398 40 V HA -0.015 4.105 4.120 -0.000 0.000 0.252 40 V C -2.105 173.985 176.094 -0.006 0.000 0.991 40 V CA -0.365 61.858 62.300 -0.129 0.000 1.505 40 V CB 0.373 32.069 31.823 -0.212 0.000 0.306 40 V HN 0.672 nan 8.190 nan 0.000 0.442 41 E N 4.090 124.414 120.200 0.207 0.000 2.046 41 E HA 0.272 4.621 4.350 -0.000 0.000 0.279 41 E C 0.083 176.700 176.600 0.029 0.000 0.989 41 E CA -0.253 56.222 56.400 0.124 0.000 0.798 41 E CB 1.660 31.443 29.700 0.139 0.000 1.086 41 E HN 0.699 nan 8.360 nan 0.000 0.399 42 E N 4.368 124.537 120.200 -0.050 0.000 2.515 42 E HA -0.022 4.328 4.350 -0.000 0.000 0.315 42 E C 0.476 176.986 176.600 -0.150 0.000 1.523 42 E CA -0.264 56.074 56.400 -0.103 0.000 1.704 42 E CB -0.096 29.567 29.700 -0.063 0.000 1.395 42 E HN 0.500 nan 8.360 nan 0.000 0.490 43 L N 1.494 122.650 121.223 -0.111 0.000 2.256 43 L HA -0.249 4.091 4.340 -0.000 0.000 0.218 43 L C 1.418 178.143 176.870 -0.242 0.000 1.089 43 L CA 2.025 56.778 54.840 -0.146 0.000 0.777 43 L CB -1.507 40.483 42.059 -0.114 0.000 0.890 43 L HN 0.656 nan 8.230 nan 0.000 0.439 44 G N -1.458 107.068 108.800 -0.457 0.000 2.693 44 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 44 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 44 G C -0.537 174.105 174.900 -0.429 0.000 1.354 44 G CA -0.307 44.359 45.100 -0.722 0.000 0.873 44 G HN 0.318 nan 8.290 nan 0.000 0.562 45 L N 1.130 122.370 121.223 0.029 0.000 2.597 45 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 45 L C 0.836 177.673 176.870 -0.055 0.000 1.157 45 L CA 0.528 55.468 54.840 0.165 0.000 0.928 45 L CB -0.526 41.707 42.059 0.289 0.000 1.216 45 L HN 0.611 nan 8.230 nan 0.000 0.481 46 R N 4.493 124.875 120.500 -0.196 0.000 2.686 46 R HA 0.505 4.845 4.340 -0.000 0.000 0.283 46 R C -0.218 175.943 176.300 -0.232 0.000 0.978 46 R CA -1.070 54.854 56.100 -0.294 0.000 0.897 46 R CB 1.876 31.846 30.300 -0.550 0.000 1.192 46 R HN 0.616 nan 8.270 nan 0.000 0.457 47 R N 1.151 121.557 120.500 -0.157 0.000 2.905 47 R HA 0.180 4.520 4.340 -0.000 0.000 0.273 47 R C 0.062 176.291 176.300 -0.119 0.000 1.033 47 R CA 0.319 56.359 56.100 -0.100 0.000 1.182 47 R CB 0.370 30.626 30.300 -0.073 0.000 1.097 47 R HN 0.340 nan 8.270 nan 0.000 0.504 48 L N -0.465 120.711 121.223 -0.077 0.000 2.260 48 L HA 0.415 4.755 4.340 -0.000 0.000 0.265 48 L C 0.841 177.652 176.870 -0.097 0.000 1.015 48 L CA -0.545 54.233 54.840 -0.103 0.000 0.826 48 L CB 1.681 43.660 42.059 -0.133 0.000 1.373 48 L HN 0.717 nan 8.230 nan 0.000 0.450 49 A N -0.116 122.613 122.820 -0.151 0.000 1.984 49 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 49 A C -0.062 177.571 177.584 0.083 0.000 1.173 49 A CA 0.907 52.931 52.037 -0.023 0.000 0.673 49 A CB 0.037 19.066 19.000 0.049 0.000 0.830 49 A HN 0.634 nan 8.150 nan 0.000 0.453 50 Y N -2.605 117.718 120.300 0.039 0.000 2.544 50 Y HA 0.667 5.217 4.550 -0.001 0.000 0.342 50 Y C -3.162 172.762 175.900 0.041 0.000 1.062 50 Y CA -3.408 54.712 58.100 0.033 0.000 1.023 50 Y CB 0.543 39.020 38.460 0.029 0.000 1.308 50 Y HN -0.096 nan 8.280 nan 0.000 0.457 51 P HA 0.134 nan 4.420 nan 0.000 0.268 51 P C -0.680 176.720 177.300 0.167 0.000 1.205 51 P CA 0.262 63.430 63.100 0.113 0.000 0.771 51 P CB 1.347 33.107 31.700 0.100 0.000 0.858 52 I N 2.164 122.787 120.570 0.087 0.000 2.382 52 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 52 I C 0.900 177.061 176.117 0.073 0.000 1.002 52 I CA -0.662 60.698 61.300 0.100 0.000 1.135 52 I CB 0.522 38.552 38.000 0.051 0.000 1.288 52 I HN 0.663 nan 8.210 nan 0.000 0.448 53 A N 6.342 129.206 122.820 0.072 0.000 2.822 53 A HA -0.251 4.069 4.320 -0.000 0.000 0.287 53 A C 1.276 178.888 177.584 0.047 0.000 1.479 53 A CA 1.441 53.509 52.037 0.051 0.000 0.779 53 A CB -1.393 17.632 19.000 0.041 0.000 1.022 53 A HN 0.824 nan 8.150 nan 0.000 0.532 54 K N -1.937 118.496 120.400 0.055 0.000 3.695 54 K HA -0.214 4.106 4.320 -0.000 0.000 0.416 54 K C 0.034 176.661 176.600 0.046 0.000 0.459 54 K CA 1.686 58.001 56.287 0.048 0.000 1.825 54 K CB -1.833 30.689 32.500 0.036 0.000 0.891 54 K HN 1.000 nan 8.250 nan 0.000 0.469 55 D N 3.507 123.933 120.400 0.044 0.000 2.383 55 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 55 D C -1.658 174.666 176.300 0.040 0.000 1.166 55 D CA -1.306 52.718 54.000 0.041 0.000 0.879 55 D CB 1.016 41.842 40.800 0.042 0.000 1.164 55 D HN 0.065 nan 8.370 nan 0.000 0.462 56 P HA 0.040 nan 4.420 nan 0.000 0.258 56 P C -0.453 176.854 177.300 0.011 0.000 1.403 56 P CA 0.343 63.454 63.100 0.019 0.000 0.826 56 P CB 0.420 32.131 31.700 0.019 0.000 1.414 57 Q N -1.312 118.510 119.800 0.036 0.000 2.707 57 Q HA 0.729 5.069 4.340 -0.000 0.000 0.307 57 Q C -0.764 175.314 176.000 0.130 0.000 0.934 57 Q CA -1.012 54.825 55.803 0.057 0.000 0.753 57 Q CB 2.293 31.058 28.738 0.045 0.000 1.478 57 Q HN 0.063 nan 8.270 nan 0.000 0.458 58 G N 0.114 109.047 108.800 0.222 0.000 2.691 58 G HA2 0.327 4.287 3.960 -0.000 0.000 0.298 58 G HA3 0.327 4.287 3.960 -0.000 0.000 0.298 58 G C -2.438 172.763 174.900 0.503 0.000 1.471 58 G CA -0.540 44.762 45.100 0.336 0.000 0.912 58 G HN 0.365 nan 8.290 nan 0.000 0.553 59 Y N 1.768 122.225 120.300 0.262 0.000 2.436 59 Y HA 0.611 5.161 4.550 -0.001 0.000 0.343 59 Y C -0.478 175.655 175.900 0.387 0.000 1.008 59 Y CA -0.712 57.549 58.100 0.269 0.000 1.241 59 Y CB 0.306 38.847 38.460 0.136 0.000 1.153 59 Y HN 0.311 nan 8.280 nan 0.000 0.521 60 F N 5.607 125.383 119.950 -0.289 0.000 2.397 60 F HA 0.543 5.070 4.527 -0.000 0.000 0.331 60 F C -0.918 174.757 175.800 -0.209 0.000 1.090 60 F CA -1.192 56.704 58.000 -0.174 0.000 1.065 60 F CB 1.058 39.977 39.000 -0.136 0.000 1.184 60 F HN 0.200 nan 8.300 nan 0.000 0.499 61 L N 2.717 123.994 121.223 0.090 0.000 2.476 61 L HA 0.311 4.651 4.340 -0.000 0.000 0.269 61 L C -1.000 175.971 176.870 0.169 0.000 0.965 61 L CA -0.368 54.510 54.840 0.064 0.000 0.845 61 L CB 1.425 43.570 42.059 0.144 0.000 1.259 61 L HN 0.623 nan 8.230 nan 0.000 0.403 62 W N 3.507 124.727 121.300 -0.133 0.000 2.390 62 W HA 0.550 5.210 4.660 -0.000 0.000 0.362 62 W C -0.847 175.594 176.519 -0.130 0.000 1.206 62 W CA -0.422 56.896 57.345 -0.045 0.000 1.355 62 W CB 1.005 30.440 29.460 -0.042 0.000 1.278 62 W HN 0.403 nan 8.180 nan 0.000 0.653 63 Y N 2.214 122.050 120.300 -0.773 0.000 3.095 63 Y HA 0.056 4.606 4.550 -0.000 0.000 0.230 63 Y C 0.105 175.513 175.900 -0.820 0.000 0.855 63 Y CA -0.864 56.876 58.100 -0.600 0.000 1.133 63 Y CB -0.320 37.972 38.460 -0.279 0.000 1.205 63 Y HN 0.380 nan 8.280 nan 0.000 0.609 64 Q N 2.543 121.549 119.800 -1.324 0.000 2.520 64 Q HA 0.253 4.593 4.340 -0.000 0.000 0.320 64 Q C -0.221 175.598 176.000 -0.302 0.000 1.104 64 Q CA 0.442 55.770 55.803 -0.792 0.000 1.062 64 Q CB 0.370 28.670 28.738 -0.730 0.000 1.005 64 Q HN 0.392 nan 8.270 nan 0.000 0.390 65 V N 0.595 120.416 119.914 -0.155 0.000 3.158 65 V HA 0.706 4.825 4.120 -0.000 0.000 0.311 65 V C -0.944 175.136 176.094 -0.024 0.000 1.181 65 V CA -1.018 61.247 62.300 -0.059 0.000 1.054 65 V CB 2.004 33.808 31.823 -0.030 0.000 1.085 65 V HN 0.823 nan 8.190 nan 0.000 0.446 66 E N 1.832 122.026 120.200 -0.011 0.000 2.277 66 E HA 0.851 5.201 4.350 -0.000 0.000 0.266 66 E C -0.967 175.654 176.600 0.036 0.000 0.901 66 E CA -0.894 55.492 56.400 -0.022 0.000 0.782 66 E CB 2.268 31.947 29.700 -0.036 0.000 1.228 66 E HN 1.053 nan 8.360 nan 0.000 0.424 67 M N 0.653 120.285 119.600 0.053 0.000 3.122 67 M HA 0.346 4.825 4.480 -0.000 0.000 0.267 67 M C -2.971 173.403 176.300 0.123 0.000 0.971 67 M CA -1.505 53.856 55.300 0.101 0.000 0.788 67 M CB 1.939 34.627 32.600 0.147 0.000 1.611 67 M HN 0.110 nan 8.290 nan 0.000 0.560 68 P HA 0.082 nan 4.420 nan 0.000 0.275 68 P C 0.284 177.675 177.300 0.151 0.000 1.276 68 P CA 0.278 63.438 63.100 0.099 0.000 0.782 68 P CB 0.619 32.359 31.700 0.067 0.000 0.851 69 E N 5.966 126.279 120.200 0.187 0.000 2.154 69 E HA -0.358 3.992 4.350 -0.000 0.000 0.240 69 E C 1.032 177.702 176.600 0.117 0.000 1.059 69 E CA 2.339 58.881 56.400 0.236 0.000 0.954 69 E CB -1.834 27.970 29.700 0.174 0.000 0.842 69 E HN 0.581 nan 8.360 nan 0.000 0.508 70 D N 1.843 122.290 120.400 0.079 0.000 2.723 70 D HA -0.306 4.334 4.640 -0.000 0.000 0.208 70 D C 1.670 177.995 176.300 0.042 0.000 1.050 70 D CA 2.130 56.159 54.000 0.048 0.000 0.893 70 D CB -1.055 39.771 40.800 0.044 0.000 1.062 70 D HN 0.298 nan 8.370 nan 0.000 0.478 71 R N 0.543 121.086 120.500 0.072 0.000 2.500 71 R HA 0.074 4.414 4.340 -0.000 0.000 0.212 71 R C 1.799 178.131 176.300 0.054 0.000 1.330 71 R CA -0.102 56.070 56.100 0.119 0.000 1.262 71 R CB -0.278 30.140 30.300 0.196 0.000 0.998 71 R HN 0.260 nan 8.270 nan 0.000 0.484 72 V N 0.430 120.314 119.914 -0.050 0.000 2.331 72 V HA -0.173 3.947 4.120 -0.000 0.000 0.242 72 V C 1.637 177.596 176.094 -0.225 0.000 1.034 72 V CA 1.512 63.691 62.300 -0.201 0.000 1.027 72 V CB -0.046 31.546 31.823 -0.385 0.000 0.667 72 V HN 0.416 nan 8.190 nan 0.000 0.457 73 N N 0.387 118.992 118.700 -0.157 0.000 2.223 73 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 73 N C 1.505 176.928 175.510 -0.145 0.000 1.016 73 N CA 1.801 54.767 53.050 -0.140 0.000 0.863 73 N CB -0.391 38.045 38.487 -0.085 0.000 0.983 73 N HN 0.595 nan 8.380 nan 0.000 0.429 74 D N 1.517 121.854 120.400 -0.104 0.000 2.092 74 D HA -0.149 4.490 4.640 -0.000 0.000 0.193 74 D C 2.160 178.213 176.300 -0.412 0.000 0.994 74 D CA 0.535 54.494 54.000 -0.068 0.000 0.828 74 D CB -0.292 40.652 40.800 0.240 0.000 0.963 74 D HN 0.190 nan 8.370 nan 0.000 0.450 75 L N 0.929 121.653 121.223 -0.832 0.000 2.013 75 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 75 L C 2.457 178.992 176.870 -0.558 0.000 1.073 75 L CA 1.896 56.025 54.840 -1.186 0.000 0.753 75 L CB -0.288 41.268 42.059 -0.839 0.000 0.890 75 L HN -0.046 nan 8.230 nan 0.000 0.432 76 A N 0.073 122.673 122.820 -0.366 0.000 1.873 76 A HA -0.332 3.987 4.320 -0.000 0.000 0.218 76 A C 2.442 179.914 177.584 -0.187 0.000 1.193 76 A CA 2.290 54.183 52.037 -0.240 0.000 0.629 76 A CB -0.851 18.033 19.000 -0.193 0.000 0.826 76 A HN 0.581 nan 8.150 nan 0.000 0.447 77 R N -0.523 119.878 120.500 -0.165 0.000 2.070 77 R HA -0.217 4.123 4.340 -0.000 0.000 0.233 77 R C 2.199 178.435 176.300 -0.105 0.000 1.137 77 R CA 2.003 58.039 56.100 -0.107 0.000 0.945 77 R CB -0.350 29.907 30.300 -0.073 0.000 0.845 77 R HN 0.544 nan 8.270 nan 0.000 0.430 78 E N 0.853 120.967 120.200 -0.143 0.000 2.114 78 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 78 E C 1.982 178.523 176.600 -0.098 0.000 1.008 78 E CA 1.723 58.064 56.400 -0.099 0.000 0.810 78 E CB -0.408 29.209 29.700 -0.137 0.000 0.739 78 E HN 0.453 nan 8.360 nan 0.000 0.456 79 L N 0.109 121.241 121.223 -0.151 0.000 2.127 79 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 79 L C 2.431 179.257 176.870 -0.073 0.000 1.089 79 L CA 1.707 56.476 54.840 -0.118 0.000 0.757 79 L CB -0.487 41.484 42.059 -0.146 0.000 0.899 79 L HN 0.213 nan 8.230 nan 0.000 0.434 80 R N -0.152 120.307 120.500 -0.068 0.000 2.275 80 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 80 R C 2.009 178.293 176.300 -0.028 0.000 0.989 80 R CA 0.536 56.609 56.100 -0.044 0.000 1.016 80 R CB -0.268 30.005 30.300 -0.044 0.000 0.918 80 R HN 0.377 nan 8.270 nan 0.000 0.473 81 I N 1.436 121.990 120.570 -0.026 0.000 2.479 81 I HA -0.220 3.949 4.170 -0.000 0.000 0.258 81 I C 0.686 176.798 176.117 -0.008 0.000 1.165 81 I CA 1.095 62.387 61.300 -0.013 0.000 1.422 81 I CB -0.327 37.669 38.000 -0.006 0.000 1.087 81 I HN -0.002 nan 8.210 nan 0.000 0.441 82 R N 1.660 122.154 120.500 -0.010 0.000 2.490 82 R HA 0.049 4.389 4.340 -0.000 0.000 0.280 82 R C 0.568 176.867 176.300 -0.001 0.000 1.077 82 R CA -0.082 56.016 56.100 -0.004 0.000 1.065 82 R CB 0.277 30.576 30.300 -0.002 0.000 1.003 82 R HN 0.076 nan 8.270 nan 0.000 0.470 83 D N 1.291 121.693 120.400 0.003 0.000 2.085 83 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 83 D C 1.147 177.452 176.300 0.009 0.000 0.981 83 D CA 1.120 55.123 54.000 0.005 0.000 0.834 83 D CB -0.061 40.742 40.800 0.006 0.000 0.992 83 D HN 0.442 nan 8.370 nan 0.000 0.457 84 N N 0.617 119.323 118.700 0.011 0.000 2.334 84 N HA -0.090 4.650 4.740 -0.000 0.000 0.187 84 N C 0.181 175.704 175.510 0.021 0.000 1.016 84 N CA 0.270 53.331 53.050 0.018 0.000 0.879 84 N CB 0.087 38.586 38.487 0.019 0.000 0.965 84 N HN 0.077 nan 8.380 nan 0.000 0.438 85 V N 2.587 122.508 119.914 0.011 0.000 2.364 85 V HA 0.069 4.188 4.120 -0.000 0.000 0.252 85 V C 1.370 177.461 176.094 -0.005 0.000 1.075 85 V CA 0.179 62.480 62.300 0.002 0.000 1.033 85 V CB 0.131 31.948 31.823 -0.009 0.000 1.116 85 V HN 0.124 nan 8.190 nan 0.000 0.488 86 R N 3.128 123.624 120.500 -0.006 0.000 2.280 86 R HA 0.270 4.609 4.340 -0.000 0.000 0.195 86 R C 0.370 176.655 176.300 -0.025 0.000 0.935 86 R CA 0.124 56.220 56.100 -0.006 0.000 1.033 86 R CB 0.382 30.686 30.300 0.007 0.000 0.964 86 R HN 0.415 nan 8.270 nan 0.000 0.489 87 R N -0.042 120.427 120.500 -0.052 0.000 2.604 87 R HA 0.358 4.698 4.340 -0.000 0.000 0.261 87 R C -1.770 174.483 176.300 -0.078 0.000 1.080 87 R CA -0.543 55.517 56.100 -0.068 0.000 0.917 87 R CB 2.239 32.473 30.300 -0.110 0.000 1.252 87 R HN -0.166 nan 8.270 nan 0.000 0.456 88 V N 3.230 123.106 119.914 -0.064 0.000 2.808 88 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 88 V C -0.493 175.569 176.094 -0.053 0.000 1.099 88 V CA -0.718 61.543 62.300 -0.065 0.000 0.920 88 V CB 2.405 34.183 31.823 -0.076 0.000 1.014 88 V HN 0.793 nan 8.190 nan 0.000 0.425 89 M N 5.347 124.923 119.600 -0.041 0.000 2.167 89 M HA 0.476 4.956 4.480 -0.000 0.000 0.218 89 M C -1.813 174.480 176.300 -0.012 0.000 0.968 89 M CA -0.194 55.093 55.300 -0.022 0.000 1.004 89 M CB 1.201 33.803 32.600 0.004 0.000 2.485 89 M HN 0.423 nan 8.290 nan 0.000 0.404 90 V N 3.814 123.692 119.914 -0.060 0.000 2.614 90 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 90 V C -0.017 176.058 176.094 -0.031 0.000 1.049 90 V CA -0.210 62.044 62.300 -0.077 0.000 1.038 90 V CB 1.355 33.052 31.823 -0.210 0.000 0.980 90 V HN 0.617 nan 8.190 nan 0.000 0.481 91 V N 3.714 123.666 119.914 0.064 0.000 3.078 91 V HA 0.447 4.567 4.120 -0.000 0.000 0.311 91 V C -0.276 175.995 176.094 0.296 0.000 1.138 91 V CA -1.288 61.093 62.300 0.136 0.000 1.007 91 V CB 2.301 34.209 31.823 0.141 0.000 1.045 91 V HN 0.844 nan 8.190 nan 0.000 0.432 92 K N 1.198 121.770 120.400 0.286 0.000 2.249 92 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 92 K C -0.336 176.355 176.600 0.152 0.000 1.033 92 K CA 0.021 56.476 56.287 0.280 0.000 0.946 92 K CB 0.918 33.538 32.500 0.200 0.000 1.005 92 K HN 0.756 nan 8.250 nan 0.000 0.469 93 S N 3.863 119.618 115.700 0.092 0.000 2.420 93 S HA 0.205 4.675 4.470 -0.000 0.000 0.313 93 S C -1.171 173.468 174.600 0.065 0.000 1.079 93 S CA -0.916 57.346 58.200 0.102 0.000 1.104 93 S CB 1.133 64.405 63.200 0.120 0.000 0.969 93 S HN 0.489 nan 8.310 nan 0.000 0.471 94 Q N 1.460 121.305 119.800 0.074 0.000 2.257 94 Q HA 0.445 4.784 4.340 -0.000 0.000 0.262 94 Q C -0.535 175.509 176.000 0.072 0.000 0.997 94 Q CA -0.831 55.006 55.803 0.057 0.000 0.873 94 Q CB 0.775 29.541 28.738 0.046 0.000 1.312 94 Q HN 0.523 nan 8.270 nan 0.000 0.450 95 E N 2.122 122.361 120.200 0.065 0.000 2.452 95 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 95 E C -1.951 174.707 176.600 0.097 0.000 0.987 95 E CA -1.128 55.316 56.400 0.073 0.000 0.926 95 E CB -0.286 29.452 29.700 0.064 0.000 0.934 95 E HN 0.376 nan 8.360 nan 0.000 0.452 96 P HA -0.087 nan 4.420 nan 0.000 0.265 96 P C -1.142 176.248 177.300 0.150 0.000 1.187 96 P CA 0.384 63.543 63.100 0.099 0.000 0.766 96 P CB 0.248 31.977 31.700 0.048 0.000 0.820 97 F N 5.040 124.995 119.950 0.007 0.000 2.449 97 F HA 0.505 5.032 4.527 -0.000 0.000 0.342 97 F C -1.240 174.561 175.800 0.002 0.000 1.127 97 F CA -1.081 56.922 58.000 0.006 0.000 0.975 97 F CB 0.679 39.684 39.000 0.008 0.000 1.146 97 F HN 0.025 nan 8.300 nan 0.000 0.444 98 L N 4.068 124.977 121.223 -0.524 0.000 2.323 98 L HA 0.992 5.332 4.340 -0.000 0.000 0.265 98 L C -0.671 175.901 176.870 -0.497 0.000 1.012 98 L CA -1.744 52.859 54.840 -0.394 0.000 0.820 98 L CB 0.669 42.612 42.059 -0.193 0.000 1.334 98 L HN 0.623 nan 8.230 nan 0.000 0.427 99 A N 0.571 123.226 122.820 -0.275 0.000 2.312 99 A HA 0.663 4.983 4.320 -0.000 0.000 0.328 99 A C -0.011 177.492 177.584 -0.135 0.000 1.158 99 A CA -0.432 51.487 52.037 -0.197 0.000 0.821 99 A CB -0.228 18.711 19.000 -0.102 0.000 1.170 99 A HN 0.983 nan 8.150 nan 0.000 0.490 100 N N -0.720 117.916 118.700 -0.107 0.000 2.648 100 N HA -0.127 4.612 4.740 -0.000 0.000 0.265 100 N C 0.159 175.620 175.510 -0.083 0.000 1.100 100 N CA 0.042 53.047 53.050 -0.075 0.000 0.715 100 N CB -0.983 37.471 38.487 -0.056 0.000 0.881 100 N HN 1.102 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.764 122.820 -0.093 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 101 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486