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 2wrn_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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 R N 0.158 120.576 120.500 -0.137 0.000 2.799 2 R HA 0.733 5.073 4.340 -0.000 0.000 0.270 2 R C -0.697 175.205 176.300 -0.662 0.000 1.010 2 R CA -1.053 54.845 56.100 -0.336 0.000 0.916 2 R CB 3.333 33.453 30.300 -0.300 0.000 1.228 2 R HN 0.497 nan 8.270 nan 0.000 0.469 3 R N 1.169 121.244 120.500 -0.708 0.000 2.474 3 R HA 0.487 4.827 4.340 -0.000 0.000 0.295 3 R C -1.287 174.526 176.300 -0.812 0.000 0.980 3 R CA -0.258 55.479 56.100 -0.606 0.000 0.934 3 R CB 0.866 31.011 30.300 -0.258 0.000 1.101 3 R HN 0.500 nan 8.270 nan 0.000 0.469 4 Y N -0.007 120.267 120.300 -0.044 0.000 2.689 4 Y HA 0.277 4.826 4.550 -0.000 0.000 0.333 4 Y C -0.613 175.204 175.900 -0.138 0.000 1.190 4 Y CA -1.053 57.010 58.100 -0.061 0.000 1.063 4 Y CB 1.817 40.244 38.460 -0.055 0.000 1.294 4 Y HN 0.487 nan 8.280 nan 0.000 0.466 5 E N 0.858 121.074 120.200 0.026 0.000 3.167 5 E HA 0.335 4.685 4.350 -0.000 0.000 0.212 5 E C -1.347 175.103 176.600 -0.250 0.000 1.143 5 E CA -0.355 55.879 56.400 -0.277 0.000 1.002 5 E CB 1.198 30.820 29.700 -0.131 0.000 1.315 5 E HN 0.268 nan 8.360 nan 0.000 0.422 6 V N 2.874 122.687 119.914 -0.168 0.000 2.486 6 V HA -0.105 4.015 4.120 -0.000 0.000 0.290 6 V C 0.533 176.616 176.094 -0.018 0.000 0.991 6 V CA 0.501 62.758 62.300 -0.071 0.000 1.142 6 V CB -0.490 31.296 31.823 -0.062 0.000 0.926 6 V HN 0.519 nan 8.190 nan 0.000 0.472 7 N N 5.391 124.118 118.700 0.045 0.000 2.456 7 N HA 0.701 5.441 4.740 -0.000 0.000 0.296 7 N C -0.626 174.959 175.510 0.126 0.000 1.102 7 N CA -0.413 52.731 53.050 0.156 0.000 0.924 7 N CB 2.432 41.055 38.487 0.226 0.000 1.186 7 N HN 0.493 nan 8.380 nan 0.000 0.492 8 I N 0.843 121.494 120.570 0.136 0.000 2.644 8 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 8 I C -0.864 175.211 176.117 -0.070 0.000 1.180 8 I CA -0.822 60.509 61.300 0.051 0.000 1.040 8 I CB 2.324 40.387 38.000 0.106 0.000 1.255 8 I HN -0.028 nan 8.210 nan 0.000 0.422 9 V N 6.286 126.109 119.914 -0.152 0.000 2.555 9 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 9 V C -0.534 175.484 176.094 -0.126 0.000 1.038 9 V CA -0.569 61.543 62.300 -0.314 0.000 0.887 9 V CB 1.901 33.468 31.823 -0.426 0.000 0.991 9 V HN 0.365 nan 8.190 nan 0.000 0.434 10 L N 2.938 124.127 121.223 -0.057 0.000 2.341 10 L HA 0.518 4.857 4.340 -0.000 0.000 0.267 10 L C 0.463 177.345 176.870 0.020 0.000 1.009 10 L CA -0.730 54.130 54.840 0.033 0.000 0.819 10 L CB 0.964 43.113 42.059 0.150 0.000 1.323 10 L HN 0.556 nan 8.230 nan 0.000 0.425 11 N N 4.374 123.075 118.700 0.001 0.000 2.328 11 N HA -0.061 4.679 4.740 -0.000 0.000 0.290 11 N C -1.607 173.898 175.510 -0.009 0.000 1.355 11 N CA -0.627 52.419 53.050 -0.008 0.000 1.009 11 N CB 0.475 38.954 38.487 -0.014 0.000 1.426 11 N HN 0.441 nan 8.380 nan 0.000 0.488 12 P HA -0.257 nan 4.420 nan 0.000 0.216 12 P C -0.268 177.010 177.300 -0.036 0.000 0.860 12 P CA 1.277 64.389 63.100 0.020 0.000 1.042 12 P CB -0.235 31.489 31.700 0.040 0.000 0.716 13 N N 1.417 120.104 118.700 -0.022 0.000 2.348 13 N HA 0.013 4.753 4.740 -0.000 0.000 0.286 13 N C 0.092 175.571 175.510 -0.051 0.000 1.371 13 N CA 0.829 53.859 53.050 -0.033 0.000 0.966 13 N CB -0.490 37.988 38.487 -0.017 0.000 1.356 13 N HN 0.170 nan 8.380 nan 0.000 0.490 14 L N 2.472 123.646 121.223 -0.082 0.000 2.465 14 L HA 0.339 4.679 4.340 -0.000 0.000 0.257 14 L C -0.882 175.931 176.870 -0.095 0.000 0.988 14 L CA -0.690 54.096 54.840 -0.090 0.000 0.827 14 L CB 2.347 44.332 42.059 -0.124 0.000 1.397 14 L HN 0.410 nan 8.230 nan 0.000 0.410 15 D N 2.157 122.513 120.400 -0.072 0.000 2.253 15 D HA 0.094 4.734 4.640 -0.000 0.000 0.249 15 D C 0.612 176.870 176.300 -0.071 0.000 1.049 15 D CA -0.362 53.601 54.000 -0.061 0.000 0.929 15 D CB 0.984 41.760 40.800 -0.040 0.000 1.176 15 D HN 0.473 nan 8.370 nan 0.000 0.437 16 Q N 0.844 120.607 119.800 -0.062 0.000 2.561 16 Q HA -0.074 4.266 4.340 -0.000 0.000 0.217 16 Q C 0.384 176.363 176.000 -0.036 0.000 0.980 16 Q CA 0.535 56.305 55.803 -0.055 0.000 0.927 16 Q CB -0.427 28.288 28.738 -0.038 0.000 0.980 16 Q HN 0.359 nan 8.270 nan 0.000 0.525 17 S N 1.633 117.314 115.700 -0.033 0.000 2.288 17 S HA -0.060 4.410 4.470 -0.000 0.000 0.198 17 S C 1.735 176.322 174.600 -0.022 0.000 1.021 17 S CA 0.647 58.834 58.200 -0.022 0.000 0.973 17 S CB -0.288 62.900 63.200 -0.020 0.000 0.946 17 S HN 0.445 nan 8.310 nan 0.000 0.470 18 Q N 1.062 120.847 119.800 -0.025 0.000 2.439 18 Q HA 0.013 4.353 4.340 -0.000 0.000 0.211 18 Q C 2.080 178.064 176.000 -0.026 0.000 0.978 18 Q CA 0.508 56.297 55.803 -0.022 0.000 0.897 18 Q CB -0.456 28.268 28.738 -0.023 0.000 0.956 18 Q HN 0.489 nan 8.270 nan 0.000 0.483 19 L N -0.011 121.187 121.223 -0.042 0.000 2.023 19 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 19 L C 2.106 178.969 176.870 -0.011 0.000 1.073 19 L CA 1.412 56.221 54.840 -0.053 0.000 0.745 19 L CB -0.330 41.655 42.059 -0.123 0.000 0.900 19 L HN 0.122 nan 8.230 nan 0.000 0.435 20 A N -0.432 122.385 122.820 -0.005 0.000 2.239 20 A HA -0.017 4.303 4.320 -0.000 0.000 0.209 20 A C 2.006 179.603 177.584 0.023 0.000 1.171 20 A CA 0.693 52.744 52.037 0.022 0.000 0.768 20 A CB -0.484 18.528 19.000 0.019 0.000 0.790 20 A HN 0.478 nan 8.150 nan 0.000 0.478 21 L N -0.844 120.384 121.223 0.010 0.000 2.249 21 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 21 L C 2.191 179.066 176.870 0.008 0.000 1.090 21 L CA 1.247 56.091 54.840 0.007 0.000 0.802 21 L CB -0.845 41.212 42.059 -0.002 0.000 0.947 21 L HN 0.379 nan 8.230 nan 0.000 0.453 22 E N 0.104 120.311 120.200 0.011 0.000 2.060 22 E HA -0.188 4.162 4.350 -0.000 0.000 0.189 22 E C 1.947 178.566 176.600 0.032 0.000 0.974 22 E CA 0.491 56.898 56.400 0.013 0.000 0.808 22 E CB 0.038 29.745 29.700 0.013 0.000 0.768 22 E HN 0.298 nan 8.360 nan 0.000 0.453 23 K N 1.162 121.599 120.400 0.062 0.000 2.286 23 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 23 K C 1.894 178.542 176.600 0.081 0.000 1.045 23 K CA 1.393 57.744 56.287 0.107 0.000 0.935 23 K CB 0.105 32.688 32.500 0.137 0.000 0.737 23 K HN 0.034 nan 8.250 nan 0.000 0.460 24 E N -0.081 120.147 120.200 0.046 0.000 2.216 24 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 24 E C 1.811 178.413 176.600 0.004 0.000 0.973 24 E CA 0.049 56.467 56.400 0.030 0.000 0.851 24 E CB 0.177 29.892 29.700 0.024 0.000 0.804 24 E HN 0.240 nan 8.360 nan 0.000 0.477 25 I N 1.759 122.327 120.570 -0.005 0.000 2.454 25 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 25 I C 1.981 178.067 176.117 -0.051 0.000 1.156 25 I CA 1.052 62.336 61.300 -0.027 0.000 1.433 25 I CB -0.466 37.517 38.000 -0.029 0.000 1.082 25 I HN 0.210 nan 8.210 nan 0.000 0.432 26 I N 0.323 120.865 120.570 -0.047 0.000 2.142 26 I HA -0.344 3.826 4.170 -0.000 0.000 0.240 26 I C 2.577 178.624 176.117 -0.117 0.000 1.078 26 I CA 1.028 62.270 61.300 -0.096 0.000 1.343 26 I CB -0.514 37.435 38.000 -0.086 0.000 1.046 26 I HN 0.244 nan 8.210 nan 0.000 0.405 27 Q N 1.115 120.871 119.800 -0.073 0.000 1.967 27 Q HA -0.273 4.067 4.340 -0.000 0.000 0.210 27 Q C 2.218 178.188 176.000 -0.050 0.000 1.005 27 Q CA 1.853 57.622 55.803 -0.057 0.000 0.862 27 Q CB -0.951 27.784 28.738 -0.006 0.000 0.939 27 Q HN 0.499 nan 8.270 nan 0.000 0.417 28 R N 0.587 121.067 120.500 -0.033 0.000 2.189 28 R HA -0.257 4.083 4.340 -0.000 0.000 0.252 28 R C 2.363 178.642 176.300 -0.037 0.000 1.134 28 R CA 1.971 58.056 56.100 -0.025 0.000 0.954 28 R CB -0.788 29.496 30.300 -0.027 0.000 0.890 28 R HN 0.406 nan 8.270 nan 0.000 0.443 29 A N 1.117 123.888 122.820 -0.082 0.000 1.835 29 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 29 A C 2.230 179.775 177.584 -0.066 0.000 1.199 29 A CA 1.323 53.282 52.037 -0.131 0.000 0.615 29 A CB -0.785 18.094 19.000 -0.202 0.000 0.838 29 A HN 0.236 nan 8.150 nan 0.000 0.444 30 L N -0.675 120.493 121.223 -0.093 0.000 2.197 30 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 30 L C 2.438 179.305 176.870 -0.005 0.000 1.095 30 L CA 1.405 56.204 54.840 -0.067 0.000 0.764 30 L CB -0.598 41.373 42.059 -0.147 0.000 0.897 30 L HN 0.445 nan 8.230 nan 0.000 0.436 31 E N 0.176 120.375 120.200 -0.001 0.000 1.983 31 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 31 E C 1.726 178.362 176.600 0.061 0.000 0.944 31 E CA 1.119 57.532 56.400 0.022 0.000 0.903 31 E CB -0.469 29.241 29.700 0.015 0.000 0.843 31 E HN 0.244 nan 8.360 nan 0.000 0.542 32 N N -0.755 117.994 118.700 0.081 0.000 2.089 32 N HA -0.253 4.487 4.740 -0.000 0.000 0.198 32 N C 0.912 176.514 175.510 0.154 0.000 1.017 32 N CA 1.062 54.181 53.050 0.115 0.000 0.880 32 N CB -0.216 38.362 38.487 0.152 0.000 1.042 32 N HN 0.149 nan 8.380 nan 0.000 0.446 33 Y N 1.099 121.383 120.300 -0.026 0.000 2.497 33 Y HA 0.160 4.710 4.550 -0.000 0.000 0.345 33 Y C 0.986 176.874 175.900 -0.021 0.000 1.204 33 Y CA 0.356 58.441 58.100 -0.026 0.000 1.265 33 Y CB -0.666 37.772 38.460 -0.036 0.000 1.121 33 Y HN 0.156 nan 8.280 nan 0.000 0.493 34 G N 1.069 109.907 108.800 0.062 0.000 2.505 34 G HA2 0.134 4.094 3.960 -0.000 0.000 0.191 34 G HA3 0.134 4.094 3.960 -0.000 0.000 0.191 34 G C -0.400 174.527 174.900 0.044 0.000 0.542 34 G CA 0.144 45.262 45.100 0.030 0.000 0.917 34 G HN 0.948 nan 8.290 nan 0.000 0.336 35 A N 3.038 125.878 122.820 0.033 0.000 2.534 35 A HA 0.708 5.028 4.320 -0.000 0.000 0.300 35 A C -0.133 177.460 177.584 0.015 0.000 1.054 35 A CA 0.012 52.066 52.037 0.029 0.000 0.858 35 A CB 1.017 20.030 19.000 0.023 0.000 1.333 35 A HN 1.466 nan 8.150 nan 0.000 0.391 36 R N 3.453 123.963 120.500 0.016 0.000 2.287 36 R HA 0.511 4.851 4.340 -0.000 0.000 0.327 36 R C -0.428 175.882 176.300 0.017 0.000 1.109 36 R CA -0.211 55.897 56.100 0.013 0.000 1.013 36 R CB 0.174 30.480 30.300 0.010 0.000 1.126 36 R HN 0.559 nan 8.270 nan 0.000 0.503 37 V N 3.669 123.596 119.914 0.022 0.000 3.503 37 V HA 0.059 4.179 4.120 -0.000 0.000 0.300 37 V C 0.840 176.969 176.094 0.058 0.000 1.099 37 V CA 0.385 62.713 62.300 0.047 0.000 1.117 37 V CB 1.132 32.998 31.823 0.072 0.000 1.122 37 V HN 0.901 nan 8.190 nan 0.000 0.476 38 E N -0.583 119.667 120.200 0.082 0.000 4.395 38 E HA 0.279 4.629 4.350 -0.000 0.000 0.130 38 E C -0.756 175.898 176.600 0.090 0.000 1.315 38 E CA -1.027 55.414 56.400 0.069 0.000 0.744 38 E CB 0.403 30.129 29.700 0.044 0.000 2.163 38 E HN 0.494 nan 8.360 nan 0.000 0.594 39 K N 1.472 121.924 120.400 0.087 0.000 2.494 39 K HA 0.265 4.585 4.320 -0.000 0.000 0.273 39 K C -0.631 176.047 176.600 0.130 0.000 0.970 39 K CA 0.251 56.612 56.287 0.124 0.000 0.963 39 K CB 0.964 33.573 32.500 0.181 0.000 0.913 39 K HN 0.148 nan 8.250 nan 0.000 0.502 40 V N 1.889 121.889 119.914 0.143 0.000 2.817 40 V HA 0.214 4.334 4.120 -0.000 0.000 0.303 40 V C -1.218 174.945 176.094 0.114 0.000 1.151 40 V CA -0.560 61.777 62.300 0.062 0.000 0.929 40 V CB 1.849 33.616 31.823 -0.093 0.000 1.030 40 V HN 0.785 nan 8.190 nan 0.000 0.427 41 E N 3.596 123.921 120.200 0.209 0.000 2.303 41 E HA 0.643 4.993 4.350 -0.000 0.000 0.254 41 E C -1.021 175.571 176.600 -0.014 0.000 0.979 41 E CA -0.729 55.699 56.400 0.047 0.000 0.843 41 E CB 2.489 32.106 29.700 -0.138 0.000 1.245 41 E HN 0.760 nan 8.360 nan 0.000 0.413 42 E N 1.352 121.514 120.200 -0.064 0.000 2.675 42 E HA 0.049 4.399 4.350 -0.000 0.000 0.388 42 E C -0.214 176.323 176.600 -0.105 0.000 1.064 42 E CA 0.034 56.382 56.400 -0.088 0.000 0.749 42 E CB -0.023 29.646 29.700 -0.050 0.000 1.534 42 E HN 0.218 nan 8.360 nan 0.000 0.388 43 L N 1.332 122.479 121.223 -0.127 0.000 2.610 43 L HA 0.225 4.565 4.340 -0.000 0.000 0.232 43 L C 1.550 178.366 176.870 -0.091 0.000 1.149 43 L CA 1.631 56.397 54.840 -0.122 0.000 0.872 43 L CB -2.164 39.782 42.059 -0.188 0.000 0.992 43 L HN 0.695 nan 8.230 nan 0.000 0.447 44 G N 0.947 109.624 108.800 -0.206 0.000 2.634 44 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.309 44 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.309 44 G C 0.171 175.066 174.900 -0.007 0.000 1.265 44 G CA 0.271 45.125 45.100 -0.411 0.000 0.998 44 G HN 0.275 nan 8.290 nan 0.000 0.551 45 L N 2.240 123.642 121.223 0.299 0.000 2.505 45 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 45 L C 1.114 178.092 176.870 0.179 0.000 1.211 45 L CA 0.640 55.660 54.840 0.300 0.000 1.059 45 L CB -0.671 41.555 42.059 0.277 0.000 1.340 45 L HN 0.547 nan 8.230 nan 0.000 0.447 46 R N 2.623 123.244 120.500 0.201 0.000 2.758 46 R HA 0.502 4.841 4.340 -0.000 0.000 0.265 46 R C 0.071 176.413 176.300 0.070 0.000 1.016 46 R CA -1.064 55.064 56.100 0.047 0.000 1.040 46 R CB 1.208 31.411 30.300 -0.161 0.000 1.152 46 R HN 0.499 nan 8.270 nan 0.000 0.503 47 R N 1.003 121.500 120.500 -0.005 0.000 2.678 47 R HA -0.015 4.325 4.340 -0.000 0.000 0.264 47 R C -0.420 175.884 176.300 0.006 0.000 0.995 47 R CA 0.612 56.711 56.100 -0.003 0.000 1.098 47 R CB 0.230 30.511 30.300 -0.033 0.000 0.949 47 R HN 0.341 nan 8.270 nan 0.000 0.422 48 L N 1.770 122.993 121.223 0.000 0.000 2.356 48 L HA 0.267 4.606 4.340 -0.000 0.000 0.277 48 L C 0.878 177.698 176.870 -0.084 0.000 0.996 48 L CA -0.318 54.495 54.840 -0.045 0.000 0.822 48 L CB 1.928 43.963 42.059 -0.040 0.000 1.256 48 L HN 0.817 nan 8.230 nan 0.000 0.413 49 A N 4.438 127.166 122.820 -0.153 0.000 1.898 49 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 49 A C 0.419 178.007 177.584 0.007 0.000 1.181 49 A CA 1.441 53.434 52.037 -0.074 0.000 0.620 49 A CB -0.203 18.768 19.000 -0.048 0.000 0.819 49 A HN 0.709 nan 8.150 nan 0.000 0.442 50 Y N -3.045 117.280 120.300 0.042 0.000 2.669 50 Y HA 0.717 5.267 4.550 -0.000 0.000 0.335 50 Y C -3.028 172.894 175.900 0.037 0.000 1.116 50 Y CA -3.165 54.955 58.100 0.034 0.000 1.081 50 Y CB 0.791 39.268 38.460 0.029 0.000 1.297 50 Y HN -0.129 nan 8.280 nan 0.000 0.484 51 P HA 0.329 nan 4.420 nan 0.000 0.287 51 P C -0.893 176.580 177.300 0.288 0.000 1.307 51 P CA 0.353 63.585 63.100 0.221 0.000 0.777 51 P CB 1.001 32.785 31.700 0.141 0.000 0.883 52 I N 2.500 123.179 120.570 0.182 0.000 2.339 52 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 52 I C 0.944 177.112 176.117 0.086 0.000 0.994 52 I CA -0.828 60.573 61.300 0.169 0.000 1.191 52 I CB 1.290 39.356 38.000 0.109 0.000 1.343 52 I HN 0.442 nan 8.210 nan 0.000 0.458 53 A N 5.550 128.414 122.820 0.073 0.000 2.771 53 A HA -0.291 4.029 4.320 -0.000 0.000 0.294 53 A C 1.385 178.992 177.584 0.038 0.000 1.500 53 A CA 1.477 53.539 52.037 0.042 0.000 0.829 53 A CB -1.283 17.734 19.000 0.028 0.000 0.998 53 A HN 0.906 nan 8.150 nan 0.000 0.526 54 K N -2.164 118.266 120.400 0.050 0.000 5.642 54 K HA -0.190 4.130 4.320 -0.000 0.000 0.459 54 K C -0.126 176.499 176.600 0.042 0.000 0.362 54 K CA 1.651 57.964 56.287 0.043 0.000 1.950 54 K CB -2.177 30.341 32.500 0.029 0.000 0.644 54 K HN 0.828 nan 8.250 nan 0.000 0.651 55 D N 4.033 124.452 120.400 0.033 0.000 2.502 55 D HA 0.006 4.646 4.640 -0.000 0.000 0.249 55 D C -1.382 174.937 176.300 0.032 0.000 1.188 55 D CA -0.364 53.653 54.000 0.028 0.000 0.890 55 D CB 0.653 41.465 40.800 0.020 0.000 1.140 55 D HN 0.192 nan 8.370 nan 0.000 0.505 56 P HA -0.045 nan 4.420 nan 0.000 0.253 56 P C -0.562 176.754 177.300 0.027 0.000 1.281 56 P CA 0.353 63.472 63.100 0.031 0.000 0.792 56 P CB 0.517 32.237 31.700 0.033 0.000 1.193 57 Q N -0.522 119.299 119.800 0.035 0.000 2.359 57 Q HA 0.698 5.038 4.340 -0.000 0.000 0.274 57 Q C -0.369 175.668 176.000 0.061 0.000 1.074 57 Q CA -0.653 55.185 55.803 0.059 0.000 0.810 57 Q CB 2.295 31.071 28.738 0.064 0.000 1.342 57 Q HN -0.051 nan 8.270 nan 0.000 0.427 58 G N 0.828 109.691 108.800 0.106 0.000 2.609 58 G HA2 0.419 4.379 3.960 -0.000 0.000 0.308 58 G HA3 0.419 4.379 3.960 -0.000 0.000 0.308 58 G C -1.934 172.989 174.900 0.039 0.000 1.369 58 G CA -0.479 44.617 45.100 -0.006 0.000 0.958 58 G HN 0.486 nan 8.290 nan 0.000 0.499 59 Y N 2.730 122.957 120.300 -0.122 0.000 2.393 59 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 59 Y C -0.836 174.966 175.900 -0.163 0.000 1.029 59 Y CA -0.900 57.185 58.100 -0.026 0.000 1.239 59 Y CB 0.326 38.774 38.460 -0.019 0.000 1.170 59 Y HN 0.331 nan 8.280 nan 0.000 0.515 60 F N 6.202 125.865 119.950 -0.478 0.000 2.425 60 F HA 0.608 5.135 4.527 -0.000 0.000 0.331 60 F C -0.398 175.150 175.800 -0.421 0.000 1.085 60 F CA -0.661 57.145 58.000 -0.323 0.000 1.028 60 F CB 1.218 40.110 39.000 -0.181 0.000 1.177 60 F HN 0.355 nan 8.300 nan 0.000 0.487 61 L N 0.753 121.983 121.223 0.012 0.000 2.303 61 L HA 0.597 4.937 4.340 -0.000 0.000 0.256 61 L C -1.843 175.141 176.870 0.191 0.000 1.034 61 L CA -0.770 54.084 54.840 0.022 0.000 0.832 61 L CB 2.927 45.045 42.059 0.100 0.000 1.403 61 L HN 0.805 nan 8.230 nan 0.000 0.419 62 W N 0.731 121.876 121.300 -0.258 0.000 3.363 62 W HA 0.544 5.204 4.660 -0.000 0.000 0.306 62 W C -2.001 174.240 176.519 -0.463 0.000 1.253 62 W CA -0.467 56.774 57.345 -0.173 0.000 1.195 62 W CB 1.279 30.675 29.460 -0.106 0.000 1.366 62 W HN 0.210 nan 8.180 nan 0.000 0.551 63 Y N 2.284 122.195 120.300 -0.649 0.000 2.588 63 Y HA 0.406 4.955 4.550 -0.000 0.000 0.343 63 Y C -0.501 174.894 175.900 -0.841 0.000 1.065 63 Y CA -1.055 56.731 58.100 -0.524 0.000 1.038 63 Y CB 2.583 40.890 38.460 -0.254 0.000 1.297 63 Y HN 0.280 nan 8.280 nan 0.000 0.467 64 Q N 2.336 121.980 119.800 -0.260 0.000 2.674 64 Q HA 0.585 4.925 4.340 -0.000 0.000 0.249 64 Q C -1.907 174.066 176.000 -0.044 0.000 1.011 64 Q CA -0.579 55.102 55.803 -0.203 0.000 0.734 64 Q CB 0.877 29.569 28.738 -0.076 0.000 1.201 64 Q HN 0.539 nan 8.270 nan 0.000 0.498 65 V N -0.070 119.826 119.914 -0.030 0.000 2.881 65 V HA 0.741 4.861 4.120 -0.000 0.000 0.316 65 V C -0.475 175.609 176.094 -0.017 0.000 1.070 65 V CA -0.940 61.364 62.300 0.007 0.000 0.976 65 V CB 1.914 33.756 31.823 0.031 0.000 1.038 65 V HN 0.712 nan 8.190 nan 0.000 0.446 66 E N 4.163 124.355 120.200 -0.014 0.000 2.222 66 E HA 0.820 5.170 4.350 -0.000 0.000 0.267 66 E C -0.824 175.780 176.600 0.006 0.000 0.884 66 E CA -0.849 55.521 56.400 -0.050 0.000 0.764 66 E CB 2.022 31.695 29.700 -0.046 0.000 1.169 66 E HN 1.017 nan 8.360 nan 0.000 0.413 67 M N 1.390 121.003 119.600 0.021 0.000 3.231 67 M HA 0.442 4.922 4.480 -0.000 0.000 0.282 67 M C -2.951 173.405 176.300 0.094 0.000 1.126 67 M CA -1.640 53.701 55.300 0.069 0.000 0.820 67 M CB 1.834 34.502 32.600 0.112 0.000 1.624 67 M HN 0.105 nan 8.290 nan 0.000 0.535 68 P HA 0.099 nan 4.420 nan 0.000 0.276 68 P C -0.169 177.206 177.300 0.125 0.000 1.235 68 P CA 0.248 63.391 63.100 0.073 0.000 0.772 68 P CB 0.602 32.321 31.700 0.032 0.000 0.871 69 E N 3.940 124.226 120.200 0.143 0.000 2.268 69 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 69 E C 0.924 177.568 176.600 0.073 0.000 0.995 69 E CA 1.323 57.830 56.400 0.179 0.000 0.836 69 E CB -0.868 28.936 29.700 0.173 0.000 0.763 69 E HN 0.545 nan 8.360 nan 0.000 0.491 70 D N 1.496 121.922 120.400 0.043 0.000 2.123 70 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 70 D C 1.827 178.125 176.300 -0.003 0.000 0.976 70 D CA 0.568 54.576 54.000 0.013 0.000 0.831 70 D CB -0.464 40.337 40.800 0.002 0.000 0.974 70 D HN 0.158 nan 8.370 nan 0.000 0.469 71 R N 0.459 120.957 120.500 -0.004 0.000 2.307 71 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 71 R C 2.354 178.658 176.300 0.007 0.000 1.000 71 R CA 0.022 56.109 56.100 -0.022 0.000 1.023 71 R CB -0.099 30.171 30.300 -0.050 0.000 0.908 71 R HN 0.090 nan 8.270 nan 0.000 0.473 72 V N 1.938 121.847 119.914 -0.008 0.000 2.546 72 V HA -0.289 3.831 4.120 -0.000 0.000 0.254 72 V C 1.562 177.616 176.094 -0.066 0.000 1.076 72 V CA 1.815 64.073 62.300 -0.070 0.000 1.087 72 V CB -0.357 31.346 31.823 -0.200 0.000 0.674 72 V HN 0.395 nan 8.190 nan 0.000 0.470 73 N N -0.196 118.485 118.700 -0.032 0.000 2.207 73 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 73 N C 1.449 176.975 175.510 0.025 0.000 1.020 73 N CA 1.584 54.622 53.050 -0.020 0.000 0.858 73 N CB -0.219 38.257 38.487 -0.018 0.000 0.991 73 N HN 0.565 nan 8.380 nan 0.000 0.427 74 D N 1.122 121.571 120.400 0.081 0.000 2.224 74 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 74 D C 1.986 178.437 176.300 0.252 0.000 0.965 74 D CA 0.270 54.381 54.000 0.184 0.000 0.852 74 D CB 0.008 40.953 40.800 0.242 0.000 0.947 74 D HN 0.125 nan 8.370 nan 0.000 0.494 75 L N 1.061 122.437 121.223 0.254 0.000 2.141 75 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 75 L C 2.054 178.884 176.870 -0.067 0.000 1.094 75 L CA 1.134 56.042 54.840 0.114 0.000 0.763 75 L CB -0.663 41.486 42.059 0.150 0.000 0.908 75 L HN -0.091 nan 8.230 nan 0.000 0.437 76 A N -0.000 122.794 122.820 -0.043 0.000 1.824 76 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 76 A C 2.489 180.030 177.584 -0.072 0.000 1.209 76 A CA 1.714 53.710 52.037 -0.069 0.000 0.614 76 A CB -0.896 18.068 19.000 -0.061 0.000 0.852 76 A HN 0.463 nan 8.150 nan 0.000 0.447 77 R N -0.083 120.388 120.500 -0.048 0.000 2.226 77 R HA -0.250 4.090 4.340 -0.000 0.000 0.246 77 R C 1.816 178.066 176.300 -0.083 0.000 1.161 77 R CA 2.044 58.116 56.100 -0.047 0.000 0.997 77 R CB -0.258 30.030 30.300 -0.020 0.000 0.870 77 R HN 0.607 nan 8.270 nan 0.000 0.465 78 E N 0.412 120.527 120.200 -0.143 0.000 2.204 78 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 78 E C 1.726 178.218 176.600 -0.180 0.000 0.989 78 E CA 1.060 57.316 56.400 -0.240 0.000 0.824 78 E CB -0.024 29.364 29.700 -0.519 0.000 0.756 78 E HN 0.468 nan 8.360 nan 0.000 0.477 79 L N -0.501 120.639 121.223 -0.138 0.000 2.062 79 L HA 0.082 4.422 4.340 -0.000 0.000 0.202 79 L C 2.571 179.398 176.870 -0.071 0.000 1.079 79 L CA 0.788 55.566 54.840 -0.103 0.000 0.755 79 L CB -0.483 41.522 42.059 -0.090 0.000 0.913 79 L HN -0.028 nan 8.230 nan 0.000 0.445 80 R N 0.531 120.997 120.500 -0.057 0.000 2.350 80 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 80 R C 2.005 178.282 176.300 -0.038 0.000 1.182 80 R CA 1.110 57.186 56.100 -0.040 0.000 1.030 80 R CB -0.553 29.729 30.300 -0.031 0.000 0.861 80 R HN 0.452 nan 8.270 nan 0.000 0.483 81 I N 0.301 120.842 120.570 -0.048 0.000 2.756 81 I HA -0.181 3.989 4.170 -0.000 0.000 0.262 81 I C 0.894 176.990 176.117 -0.035 0.000 1.225 81 I CA 0.683 61.958 61.300 -0.042 0.000 1.472 81 I CB -0.276 37.692 38.000 -0.053 0.000 1.094 81 I HN -0.022 nan 8.210 nan 0.000 0.454 82 R N 1.506 121.984 120.500 -0.037 0.000 2.577 82 R HA 0.151 4.490 4.340 -0.000 0.000 0.269 82 R C 0.414 176.701 176.300 -0.021 0.000 1.084 82 R CA -0.039 56.044 56.100 -0.029 0.000 1.163 82 R CB 0.391 30.674 30.300 -0.029 0.000 1.100 82 R HN 0.106 nan 8.270 nan 0.000 0.547 83 D N -0.246 120.144 120.400 -0.017 0.000 2.269 83 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 83 D C 1.083 177.375 176.300 -0.012 0.000 0.962 83 D CA 0.644 54.636 54.000 -0.013 0.000 0.884 83 D CB 0.013 40.806 40.800 -0.012 0.000 1.023 83 D HN 0.530 nan 8.370 nan 0.000 0.484 84 N N 0.636 119.329 118.700 -0.012 0.000 2.205 84 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 84 N C -0.144 175.360 175.510 -0.010 0.000 1.015 84 N CA 0.364 53.408 53.050 -0.010 0.000 0.862 84 N CB 0.235 38.717 38.487 -0.009 0.000 0.986 84 N HN 0.035 nan 8.380 nan 0.000 0.429 85 V N 2.832 122.739 119.914 -0.012 0.000 2.408 85 V HA 0.118 4.238 4.120 -0.000 0.000 0.267 85 V C 1.131 177.212 176.094 -0.021 0.000 1.047 85 V CA -0.313 61.977 62.300 -0.017 0.000 0.937 85 V CB 1.248 33.060 31.823 -0.018 0.000 0.999 85 V HN 0.276 nan 8.190 nan 0.000 0.472 86 R N 4.581 125.063 120.500 -0.029 0.000 2.038 86 R HA 0.323 4.663 4.340 -0.000 0.000 0.214 86 R C 0.265 176.556 176.300 -0.015 0.000 1.249 86 R CA -0.069 56.019 56.100 -0.020 0.000 1.025 86 R CB 0.156 30.442 30.300 -0.023 0.000 0.911 86 R HN 0.431 nan 8.270 nan 0.000 0.456 87 R N 1.734 122.218 120.500 -0.027 0.000 2.338 87 R HA 0.509 4.849 4.340 -0.000 0.000 0.317 87 R C -1.013 175.282 176.300 -0.009 0.000 0.968 87 R CA -0.489 55.607 56.100 -0.007 0.000 0.849 87 R CB 2.469 32.775 30.300 0.010 0.000 1.128 87 R HN -0.033 nan 8.270 nan 0.000 0.448 88 V N 4.299 124.213 119.914 -0.000 0.000 2.769 88 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 88 V C -0.264 175.835 176.094 0.008 0.000 1.061 88 V CA -0.806 61.493 62.300 -0.002 0.000 0.931 88 V CB 2.069 33.878 31.823 -0.023 0.000 1.010 88 V HN 0.768 nan 8.190 nan 0.000 0.433 89 M N 4.657 124.266 119.600 0.014 0.000 2.296 89 M HA 0.574 5.054 4.480 -0.000 0.000 0.268 89 M C -2.474 173.828 176.300 0.003 0.000 1.048 89 M CA -0.252 55.059 55.300 0.018 0.000 0.966 89 M CB 1.929 34.563 32.600 0.056 0.000 1.912 89 M HN 0.494 nan 8.290 nan 0.000 0.484 90 V N 5.267 125.160 119.914 -0.036 0.000 2.630 90 V HA 0.872 4.992 4.120 -0.000 0.000 0.305 90 V C -1.063 175.013 176.094 -0.030 0.000 1.046 90 V CA -0.300 61.956 62.300 -0.073 0.000 0.934 90 V CB 2.234 33.937 31.823 -0.200 0.000 1.003 90 V HN 0.728 nan 8.190 nan 0.000 0.451 91 V N 4.446 124.380 119.914 0.033 0.000 2.841 91 V HA 0.456 4.576 4.120 -0.000 0.000 0.310 91 V C -0.551 175.688 176.094 0.241 0.000 1.090 91 V CA -1.293 61.070 62.300 0.105 0.000 0.930 91 V CB 2.154 34.044 31.823 0.113 0.000 1.014 91 V HN 0.794 nan 8.190 nan 0.000 0.425 92 K N 2.450 122.984 120.400 0.223 0.000 2.336 92 K HA 0.263 4.583 4.320 -0.000 0.000 0.290 92 K C 0.268 176.954 176.600 0.144 0.000 1.067 92 K CA 0.455 56.896 56.287 0.256 0.000 0.962 92 K CB 0.029 32.627 32.500 0.165 0.000 1.008 92 K HN 0.772 nan 8.250 nan 0.000 0.467 93 S N 4.112 119.865 115.700 0.089 0.000 2.558 93 S HA -0.021 4.449 4.470 -0.000 0.000 0.293 93 S C -0.420 174.209 174.600 0.048 0.000 1.292 93 S CA 0.031 58.259 58.200 0.047 0.000 1.063 93 S CB 0.147 63.329 63.200 -0.030 0.000 0.831 93 S HN 0.527 nan 8.310 nan 0.000 0.499 94 Q N 1.208 121.051 119.800 0.072 0.000 2.284 94 Q HA 0.245 4.585 4.340 -0.000 0.000 0.269 94 Q C -1.152 174.896 176.000 0.080 0.000 1.026 94 Q CA -0.640 55.205 55.803 0.070 0.000 0.831 94 Q CB 1.952 30.736 28.738 0.078 0.000 1.322 94 Q HN 0.599 nan 8.270 nan 0.000 0.419 95 E N 2.674 122.916 120.200 0.070 0.000 2.465 95 E HA 0.050 4.400 4.350 -0.000 0.000 0.260 95 E C -2.105 174.551 176.600 0.094 0.000 0.980 95 E CA -1.197 55.244 56.400 0.069 0.000 0.927 95 E CB -0.035 29.695 29.700 0.051 0.000 0.934 95 E HN 0.256 nan 8.360 nan 0.000 0.459 96 P HA -0.073 nan 4.420 nan 0.000 0.261 96 P C -0.915 176.458 177.300 0.122 0.000 1.203 96 P CA 0.392 63.552 63.100 0.100 0.000 0.767 96 P CB 0.011 31.747 31.700 0.061 0.000 0.785 97 F N 5.768 125.728 119.950 0.016 0.000 2.424 97 F HA 0.326 4.853 4.527 -0.000 0.000 0.356 97 F C -0.213 175.591 175.800 0.008 0.000 1.110 97 F CA -0.856 57.151 58.000 0.012 0.000 1.161 97 F CB 0.439 39.447 39.000 0.014 0.000 1.115 97 F HN 0.078 nan 8.300 nan 0.000 0.507 98 L N 4.517 125.665 121.223 -0.126 0.000 2.298 98 L HA 0.990 5.330 4.340 -0.000 0.000 0.268 98 L C -0.750 176.091 176.870 -0.048 0.000 1.010 98 L CA -1.760 53.063 54.840 -0.029 0.000 0.812 98 L CB 0.356 42.378 42.059 -0.061 0.000 1.331 98 L HN 0.581 nan 8.230 nan 0.000 0.450 99 A N -0.583 122.246 122.820 0.015 0.000 2.479 99 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 99 A C -0.042 177.541 177.584 -0.001 0.000 1.121 99 A CA -0.117 51.935 52.037 0.024 0.000 0.743 99 A CB 0.770 19.817 19.000 0.079 0.000 1.323 99 A HN 0.948 nan 8.150 nan 0.000 0.415 100 N N -0.799 117.900 118.700 -0.002 0.000 2.901 100 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 100 N C 0.473 175.970 175.510 -0.022 0.000 1.044 100 N CA 0.322 53.367 53.050 -0.008 0.000 0.847 100 N CB -1.460 37.024 38.487 -0.004 0.000 1.127 100 N HN 2.291 nan 8.380 nan 0.000 0.562 101 A N 0.000 122.797 122.820 -0.039 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 101 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486