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 1xmq_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 0.000 176.222 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 R N 0.646 120.999 120.500 -0.244 0.000 2.700 2 R HA 0.711 5.051 4.340 0.000 0.000 0.253 2 R C -0.229 175.723 176.300 -0.580 0.000 1.091 2 R CA -1.018 54.843 56.100 -0.399 0.000 1.104 2 R CB 1.650 31.658 30.300 -0.488 0.000 1.202 2 R HN 0.503 nan 8.270 nan 0.000 0.532 3 R N 1.753 121.950 120.500 -0.505 0.000 2.247 3 R HA 0.244 4.584 4.340 0.000 0.000 0.329 3 R C -1.318 174.784 176.300 -0.330 0.000 1.014 3 R CA -0.228 55.656 56.100 -0.360 0.000 0.907 3 R CB 0.340 30.542 30.300 -0.163 0.000 1.146 3 R HN 0.449 nan 8.270 nan 0.000 0.499 4 Y N 0.959 121.230 120.300 -0.048 0.000 2.534 4 Y HA 0.362 4.912 4.550 0.000 0.000 0.329 4 Y C 0.039 175.861 175.900 -0.129 0.000 1.154 4 Y CA -1.161 56.901 58.100 -0.062 0.000 1.192 4 Y CB 1.363 39.791 38.460 -0.053 0.000 1.275 4 Y HN 0.393 nan 8.280 nan 0.000 0.491 5 E N 0.938 121.163 120.200 0.041 0.000 2.114 5 E HA 0.462 4.812 4.350 0.000 0.000 0.266 5 E C -1.429 175.072 176.600 -0.167 0.000 0.896 5 E CA -0.609 55.664 56.400 -0.211 0.000 0.750 5 E CB 1.732 31.358 29.700 -0.122 0.000 1.121 5 E HN 0.280 nan 8.360 nan 0.000 0.413 6 V N 4.277 124.059 119.914 -0.220 0.000 2.432 6 V HA 0.201 4.321 4.120 0.000 0.000 0.275 6 V C 0.142 176.164 176.094 -0.121 0.000 1.043 6 V CA -0.624 61.617 62.300 -0.098 0.000 0.925 6 V CB 0.939 32.774 31.823 0.021 0.000 0.985 6 V HN 0.631 nan 8.190 nan 0.000 0.466 7 N N 4.919 123.607 118.700 -0.019 0.000 2.361 7 N HA 0.699 5.439 4.740 0.000 0.000 0.302 7 N C -1.055 174.464 175.510 0.015 0.000 1.074 7 N CA -0.412 52.670 53.050 0.053 0.000 0.850 7 N CB 2.771 41.343 38.487 0.142 0.000 1.228 7 N HN 0.498 nan 8.380 nan 0.000 0.491 8 I N 1.364 121.929 120.570 -0.009 0.000 2.644 8 I HA 0.264 4.434 4.170 0.000 0.000 0.291 8 I C -0.943 175.075 176.117 -0.164 0.000 1.180 8 I CA -0.864 60.400 61.300 -0.060 0.000 1.040 8 I CB 2.403 40.384 38.000 -0.032 0.000 1.255 8 I HN 0.005 nan 8.210 nan 0.000 0.422 9 V N 6.443 126.205 119.914 -0.254 0.000 2.495 9 V HA 0.621 4.741 4.120 0.000 0.000 0.298 9 V C -0.441 175.505 176.094 -0.247 0.000 1.031 9 V CA -0.578 61.428 62.300 -0.490 0.000 0.871 9 V CB 1.629 33.020 31.823 -0.720 0.000 0.988 9 V HN 0.513 nan 8.190 nan 0.000 0.432 10 L N 1.230 122.354 121.223 -0.166 0.000 2.341 10 L HA 0.652 4.992 4.340 0.000 0.000 0.254 10 L C 0.056 176.915 176.870 -0.019 0.000 1.040 10 L CA -1.110 53.699 54.840 -0.052 0.000 0.837 10 L CB 0.914 42.985 42.059 0.019 0.000 1.425 10 L HN 0.393 nan 8.230 nan 0.000 0.414 11 N N 2.885 121.573 118.700 -0.020 0.000 2.182 11 N HA -0.058 4.682 4.740 0.000 0.000 0.283 11 N C -1.551 173.945 175.510 -0.024 0.000 1.380 11 N CA -0.338 52.698 53.050 -0.024 0.000 0.874 11 N CB 0.621 39.093 38.487 -0.026 0.000 1.190 11 N HN 0.574 nan 8.380 nan 0.000 0.494 12 P HA -0.047 nan 4.420 nan 0.000 0.239 12 P C -0.607 176.661 177.300 -0.054 0.000 1.184 12 P CA 0.689 63.784 63.100 -0.008 0.000 0.760 12 P CB 0.242 31.958 31.700 0.026 0.000 0.884 13 N N 0.743 119.410 118.700 -0.054 0.000 3.114 13 N HA 0.284 5.024 4.740 0.000 0.000 0.289 13 N C -0.396 175.073 175.510 -0.068 0.000 1.519 13 N CA -0.088 52.929 53.050 -0.055 0.000 1.026 13 N CB 0.833 39.300 38.487 -0.033 0.000 1.306 13 N HN 0.222 nan 8.380 nan 0.000 0.495 14 L N 0.616 121.775 121.223 -0.107 0.000 2.381 14 L HA 0.391 4.731 4.340 0.000 0.000 0.268 14 L C -0.223 176.584 176.870 -0.105 0.000 0.997 14 L CA -1.204 53.576 54.840 -0.101 0.000 0.818 14 L CB 2.018 44.004 42.059 -0.121 0.000 1.310 14 L HN 0.218 nan 8.230 nan 0.000 0.416 15 D N 0.180 120.537 120.400 -0.070 0.000 2.313 15 D HA 0.063 4.703 4.640 0.000 0.000 0.247 15 D C 0.557 176.820 176.300 -0.062 0.000 1.094 15 D CA -0.593 53.372 54.000 -0.058 0.000 0.925 15 D CB 0.881 41.660 40.800 -0.036 0.000 1.188 15 D HN 0.378 nan 8.370 nan 0.000 0.430 16 Q N 0.776 120.544 119.800 -0.053 0.000 2.522 16 Q HA -0.126 4.214 4.340 0.000 0.000 0.216 16 Q C 1.022 177.009 176.000 -0.022 0.000 0.986 16 Q CA 1.229 57.008 55.803 -0.041 0.000 0.901 16 Q CB -0.244 28.480 28.738 -0.024 0.000 0.954 16 Q HN 0.535 nan 8.270 nan 0.000 0.502 17 S N -0.991 114.696 115.700 -0.021 0.000 2.439 17 S HA 0.007 4.477 4.470 0.000 0.000 0.224 17 S C 1.467 176.062 174.600 -0.009 0.000 1.029 17 S CA 0.508 58.702 58.200 -0.010 0.000 0.946 17 S CB 0.082 63.276 63.200 -0.009 0.000 0.797 17 S HN 0.464 nan 8.310 nan 0.000 0.504 18 Q N 0.774 120.563 119.800 -0.019 0.000 2.165 18 Q HA 0.237 4.577 4.340 0.000 0.000 0.197 18 Q C 2.165 178.157 176.000 -0.012 0.000 0.952 18 Q CA 0.388 56.182 55.803 -0.015 0.000 0.848 18 Q CB -0.238 28.485 28.738 -0.024 0.000 0.931 18 Q HN 0.383 nan 8.270 nan 0.000 0.470 19 L N 0.621 121.823 121.223 -0.036 0.000 2.043 19 L HA -0.242 4.098 4.340 0.000 0.000 0.212 19 L C 2.151 179.040 176.870 0.030 0.000 1.075 19 L CA 1.584 56.403 54.840 -0.035 0.000 0.752 19 L CB -0.238 41.752 42.059 -0.115 0.000 0.891 19 L HN 0.225 nan 8.230 nan 0.000 0.432 20 A N -0.659 122.177 122.820 0.026 0.000 1.970 20 A HA -0.134 4.186 4.320 0.000 0.000 0.216 20 A C 2.066 179.675 177.584 0.043 0.000 1.170 20 A CA 1.235 53.300 52.037 0.047 0.000 0.645 20 A CB -0.604 18.417 19.000 0.035 0.000 0.816 20 A HN 0.489 nan 8.150 nan 0.000 0.447 21 L N 0.031 121.270 121.223 0.028 0.000 2.017 21 L HA -0.134 4.206 4.340 0.000 0.000 0.208 21 L C 2.069 178.960 176.870 0.035 0.000 1.073 21 L CA 2.414 57.270 54.840 0.025 0.000 0.745 21 L CB -0.663 41.405 42.059 0.015 0.000 0.894 21 L HN 0.341 nan 8.230 nan 0.000 0.432 22 E N 0.307 120.531 120.200 0.041 0.000 2.077 22 E HA -0.219 4.131 4.350 0.000 0.000 0.193 22 E C 2.164 178.811 176.600 0.077 0.000 0.989 22 E CA 1.275 57.707 56.400 0.052 0.000 0.800 22 E CB -0.282 29.449 29.700 0.052 0.000 0.746 22 E HN 0.598 nan 8.360 nan 0.000 0.452 23 K N 0.698 121.158 120.400 0.099 0.000 2.152 23 K HA -0.201 4.119 4.320 0.000 0.000 0.206 23 K C 2.108 178.758 176.600 0.084 0.000 1.048 23 K CA 1.341 57.709 56.287 0.136 0.000 0.933 23 K CB -0.029 32.567 32.500 0.159 0.000 0.721 23 K HN 0.008 nan 8.250 nan 0.000 0.447 24 E N 1.877 122.111 120.200 0.056 0.000 2.017 24 E HA -0.158 4.192 4.350 0.000 0.000 0.193 24 E C 1.741 178.355 176.600 0.024 0.000 0.997 24 E CA 1.405 57.824 56.400 0.030 0.000 0.804 24 E CB -0.400 29.315 29.700 0.025 0.000 0.757 24 E HN 0.260 nan 8.360 nan 0.000 0.448 25 I N 0.634 121.223 120.570 0.032 0.000 2.315 25 I HA -0.261 3.909 4.170 0.000 0.000 0.251 25 I C 2.402 178.541 176.117 0.036 0.000 1.125 25 I CA 1.163 62.482 61.300 0.032 0.000 1.392 25 I CB -0.413 37.608 38.000 0.035 0.000 1.065 25 I HN 0.186 nan 8.210 nan 0.000 0.424 26 I N 0.052 120.650 120.570 0.046 0.000 2.439 26 I HA -0.210 3.960 4.170 0.000 0.000 0.251 26 I C 2.566 178.665 176.117 -0.030 0.000 1.139 26 I CA 0.870 62.199 61.300 0.049 0.000 1.438 26 I CB -0.319 37.763 38.000 0.136 0.000 1.085 26 I HN 0.309 nan 8.210 nan 0.000 0.427 27 Q N 0.392 120.161 119.800 -0.052 0.000 2.123 27 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 27 Q C 2.260 178.229 176.000 -0.053 0.000 0.966 27 Q CA 1.177 56.917 55.803 -0.105 0.000 0.845 27 Q CB -0.232 28.459 28.738 -0.078 0.000 0.907 27 Q HN 0.443 nan 8.270 nan 0.000 0.439 28 R N 0.298 120.789 120.500 -0.016 0.000 2.075 28 R HA -0.041 4.299 4.340 0.000 0.000 0.232 28 R C 2.189 178.504 176.300 0.026 0.000 1.126 28 R CA 1.085 57.184 56.100 -0.002 0.000 0.963 28 R CB -0.125 30.178 30.300 0.005 0.000 0.858 28 R HN 0.216 nan 8.270 nan 0.000 0.435 29 A N 1.062 123.918 122.820 0.060 0.000 1.865 29 A HA -0.179 4.141 4.320 0.000 0.000 0.217 29 A C 2.123 179.830 177.584 0.205 0.000 1.191 29 A CA 1.343 53.474 52.037 0.157 0.000 0.623 29 A CB -0.709 18.367 19.000 0.127 0.000 0.826 29 A HN 0.293 nan 8.150 nan 0.000 0.444 30 L N -0.775 120.497 121.223 0.083 0.000 1.970 30 L HA -0.268 4.072 4.340 0.000 0.000 0.212 30 L C 2.687 179.592 176.870 0.058 0.000 1.071 30 L CA 2.051 56.926 54.840 0.059 0.000 0.751 30 L CB -0.909 41.112 42.059 -0.064 0.000 0.889 30 L HN 0.493 nan 8.230 nan 0.000 0.432 31 E N 0.287 120.489 120.200 0.003 0.000 2.086 31 E HA -0.275 4.075 4.350 0.000 0.000 0.200 31 E C 1.875 178.458 176.600 -0.028 0.000 1.012 31 E CA 1.843 58.234 56.400 -0.016 0.000 0.812 31 E CB -0.360 29.322 29.700 -0.029 0.000 0.743 31 E HN 0.575 nan 8.360 nan 0.000 0.453 32 N N -0.584 118.088 118.700 -0.047 0.000 2.289 32 N HA -0.137 4.603 4.740 0.000 0.000 0.184 32 N C 0.272 175.581 175.510 -0.334 0.000 1.016 32 N CA 0.522 53.459 53.050 -0.189 0.000 0.872 32 N CB 0.060 38.401 38.487 -0.244 0.000 0.973 32 N HN 0.156 nan 8.380 nan 0.000 0.433 33 Y N 0.100 120.393 120.300 -0.012 0.000 2.839 33 Y HA 0.278 4.828 4.550 0.000 0.000 0.361 33 Y C 1.131 177.032 175.900 0.001 0.000 1.008 33 Y CA -0.725 57.374 58.100 -0.003 0.000 1.534 33 Y CB 0.501 38.962 38.460 0.001 0.000 1.395 33 Y HN -0.044 nan 8.280 nan 0.000 0.534 34 G N 1.039 109.872 108.800 0.054 0.000 2.449 34 G HA2 -0.277 3.683 3.960 0.000 0.000 0.304 34 G HA3 -0.277 3.683 3.960 0.000 0.000 0.304 34 G C 0.368 175.299 174.900 0.052 0.000 0.962 34 G CA 0.448 45.572 45.100 0.039 0.000 0.943 34 G HN 0.669 nan 8.290 nan 0.000 0.514 35 A N 0.329 123.184 122.820 0.058 0.000 2.798 35 A HA 0.625 4.945 4.320 0.000 0.000 0.316 35 A C 0.904 178.486 177.584 -0.004 0.000 1.506 35 A CA -0.113 51.947 52.037 0.039 0.000 1.162 35 A CB 0.079 19.110 19.000 0.051 0.000 1.138 35 A HN 0.687 nan 8.150 nan 0.000 0.532 36 R N 2.219 122.713 120.500 -0.009 0.000 2.491 36 R HA 0.379 4.719 4.340 0.000 0.000 0.283 36 R C -0.890 175.392 176.300 -0.031 0.000 1.072 36 R CA -0.072 56.015 56.100 -0.022 0.000 1.048 36 R CB 0.492 30.780 30.300 -0.020 0.000 0.983 36 R HN 0.340 nan 8.270 nan 0.000 0.450 37 V N 4.463 124.356 119.914 -0.036 0.000 2.532 37 V HA 0.163 4.283 4.120 0.000 0.000 0.295 37 V C 0.620 176.707 176.094 -0.011 0.000 1.041 37 V CA -0.329 61.951 62.300 -0.034 0.000 0.926 37 V CB 1.644 33.436 31.823 -0.051 0.000 0.992 37 V HN 0.960 nan 8.190 nan 0.000 0.457 38 E N 2.328 122.526 120.200 -0.003 0.000 2.290 38 E HA 0.204 4.554 4.350 0.000 0.000 0.199 38 E C 0.027 176.660 176.600 0.054 0.000 0.912 38 E CA 0.211 56.621 56.400 0.017 0.000 0.924 38 E CB 0.735 30.439 29.700 0.007 0.000 0.901 38 E HN 0.807 nan 8.360 nan 0.000 0.487 39 K N -0.955 119.491 120.400 0.076 0.000 2.772 39 K HA 0.536 4.856 4.320 0.000 0.000 0.292 39 K C -1.579 175.151 176.600 0.216 0.000 1.049 39 K CA -0.829 55.545 56.287 0.147 0.000 0.846 39 K CB 1.900 34.509 32.500 0.182 0.000 1.514 39 K HN -0.059 nan 8.250 nan 0.000 0.373 40 V N -0.353 119.730 119.914 0.281 0.000 3.147 40 V HA 0.500 4.620 4.120 0.000 0.000 0.306 40 V C -1.725 174.557 176.094 0.313 0.000 1.209 40 V CA -0.298 62.214 62.300 0.353 0.000 1.023 40 V CB 2.308 34.331 31.823 0.334 0.000 1.059 40 V HN 0.905 nan 8.190 nan 0.000 0.435 41 E N 3.068 123.457 120.200 0.316 0.000 3.666 41 E HA 0.196 4.546 4.350 0.000 0.000 0.230 41 E C -0.701 175.920 176.600 0.035 0.000 1.235 41 E CA -0.118 56.348 56.400 0.111 0.000 1.096 41 E CB 1.139 30.803 29.700 -0.061 0.000 1.287 41 E HN 0.771 nan 8.360 nan 0.000 0.406 42 E N 3.712 123.923 120.200 0.020 0.000 1.943 42 E HA -0.076 4.274 4.350 0.000 0.000 0.254 42 E C 1.114 177.655 176.600 -0.099 0.000 1.239 42 E CA -0.230 56.134 56.400 -0.060 0.000 1.027 42 E CB 0.094 29.787 29.700 -0.011 0.000 1.087 42 E HN 0.407 nan 8.360 nan 0.000 0.437 43 L N 3.159 124.308 121.223 -0.123 0.000 1.989 43 L HA -0.128 4.212 4.340 0.000 0.000 0.211 43 L C 1.477 178.266 176.870 -0.135 0.000 1.071 43 L CA 2.550 57.312 54.840 -0.130 0.000 0.749 43 L CB -1.578 40.383 42.059 -0.162 0.000 0.890 43 L HN 0.878 nan 8.230 nan 0.000 0.431 44 G N -1.463 107.166 108.800 -0.284 0.000 2.545 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.211 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.211 44 G C -0.540 174.361 174.900 0.001 0.000 1.167 44 G CA -0.221 44.696 45.100 -0.305 0.000 1.151 44 G HN 0.124 nan 8.290 nan 0.000 0.581 45 L N 1.763 123.132 121.223 0.245 0.000 2.265 45 L HA 0.675 5.015 4.340 0.000 0.000 0.288 45 L C 0.734 177.697 176.870 0.154 0.000 1.058 45 L CA -0.448 54.551 54.840 0.266 0.000 0.809 45 L CB 1.131 43.328 42.059 0.229 0.000 1.179 45 L HN 0.481 nan 8.230 nan 0.000 0.429 46 R N 3.018 123.636 120.500 0.196 0.000 2.795 46 R HA 0.510 4.850 4.340 0.000 0.000 0.275 46 R C -0.971 175.399 176.300 0.116 0.000 0.981 46 R CA -1.226 54.929 56.100 0.091 0.000 0.917 46 R CB 2.047 32.304 30.300 -0.070 0.000 1.202 46 R HN 0.424 nan 8.270 nan 0.000 0.469 47 R N 2.735 123.262 120.500 0.044 0.000 2.309 47 R HA 0.179 4.519 4.340 0.000 0.000 0.331 47 R C -0.012 176.302 176.300 0.024 0.000 1.116 47 R CA -0.175 55.946 56.100 0.034 0.000 0.970 47 R CB -0.569 29.740 30.300 0.014 0.000 1.024 47 R HN 0.477 nan 8.270 nan 0.000 0.472 48 L N 2.335 123.571 121.223 0.023 0.000 2.534 48 L HA -0.009 4.331 4.340 0.000 0.000 0.271 48 L C 1.647 178.472 176.870 -0.074 0.000 1.178 48 L CA -0.064 54.743 54.840 -0.055 0.000 0.907 48 L CB 0.463 42.422 42.059 -0.167 0.000 1.164 48 L HN 0.654 nan 8.230 nan 0.000 0.482 49 A N 4.726 127.525 122.820 -0.035 0.000 2.194 49 A HA -0.131 4.189 4.320 0.000 0.000 0.220 49 A C 0.408 178.098 177.584 0.177 0.000 1.162 49 A CA 1.279 53.362 52.037 0.077 0.000 0.674 49 A CB -0.720 18.366 19.000 0.144 0.000 0.789 49 A HN 0.761 nan 8.150 nan 0.000 0.470 50 Y N -4.258 116.066 120.300 0.040 0.000 2.521 50 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 50 Y C -3.261 172.659 175.900 0.033 0.000 1.121 50 Y CA -3.397 54.721 58.100 0.031 0.000 1.037 50 Y CB 0.470 38.945 38.460 0.026 0.000 1.330 50 Y HN -0.098 nan 8.280 nan 0.000 0.452 51 P HA 0.161 nan 4.420 nan 0.000 0.262 51 P C -0.540 176.791 177.300 0.051 0.000 1.199 51 P CA 0.682 63.806 63.100 0.041 0.000 0.763 51 P CB 1.116 32.857 31.700 0.068 0.000 0.790 52 I N 2.629 123.165 120.570 -0.056 0.000 2.362 52 I HA 0.336 4.506 4.170 0.000 0.000 0.289 52 I C 0.713 176.823 176.117 -0.011 0.000 0.994 52 I CA -0.705 60.579 61.300 -0.027 0.000 1.158 52 I CB 1.357 39.282 38.000 -0.125 0.000 1.315 52 I HN 0.503 nan 8.210 nan 0.000 0.451 53 A N 5.919 128.750 122.820 0.018 0.000 2.846 53 A HA -0.219 4.101 4.320 0.000 0.000 0.287 53 A C 1.163 178.751 177.584 0.007 0.000 1.469 53 A CA 0.990 53.032 52.037 0.008 0.000 0.757 53 A CB -1.399 17.595 19.000 -0.009 0.000 1.033 53 A HN 0.854 nan 8.150 nan 0.000 0.516 54 K N -1.959 118.452 120.400 0.019 0.000 3.529 54 K HA -0.206 4.114 4.320 0.000 0.000 0.313 54 K C -0.189 176.416 176.600 0.009 0.000 1.316 54 K CA 1.695 57.992 56.287 0.017 0.000 0.988 54 K CB -1.721 30.785 32.500 0.011 0.000 1.252 54 K HN 0.962 nan 8.250 nan 0.000 0.438 55 D N 0.803 121.203 120.400 -0.001 0.000 2.168 55 D HA 0.193 4.833 4.640 0.000 0.000 0.246 55 D C -1.691 174.602 176.300 -0.012 0.000 1.050 55 D CA -1.709 52.286 54.000 -0.007 0.000 0.857 55 D CB 1.639 42.430 40.800 -0.015 0.000 1.169 55 D HN -0.117 nan 8.370 nan 0.000 0.453 56 P HA 0.060 nan 4.420 nan 0.000 0.253 56 P C -0.345 176.954 177.300 -0.000 0.000 1.260 56 P CA 0.387 63.486 63.100 -0.001 0.000 0.800 56 P CB 0.886 32.592 31.700 0.010 0.000 1.162 57 Q N -1.215 118.586 119.800 0.002 0.000 2.565 57 Q HA 0.680 5.020 4.340 0.000 0.000 0.294 57 Q C -0.708 175.304 176.000 0.021 0.000 1.005 57 Q CA -0.937 54.885 55.803 0.032 0.000 0.771 57 Q CB 2.445 31.213 28.738 0.049 0.000 1.486 57 Q HN -0.016 nan 8.270 nan 0.000 0.422 58 G N 0.030 108.873 108.800 0.072 0.000 2.690 58 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 58 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 58 G C -2.416 172.532 174.900 0.080 0.000 1.399 58 G CA -0.347 44.734 45.100 -0.032 0.000 0.890 58 G HN 0.396 nan 8.290 nan 0.000 0.485 59 Y N 1.526 121.735 120.300 -0.152 0.000 2.417 59 Y HA 0.659 5.209 4.550 0.000 0.000 0.336 59 Y C -0.656 175.166 175.900 -0.130 0.000 0.961 59 Y CA -1.513 56.566 58.100 -0.036 0.000 1.215 59 Y CB 0.301 38.745 38.460 -0.027 0.000 1.120 59 Y HN 0.334 nan 8.280 nan 0.000 0.499 60 F N 5.174 124.935 119.950 -0.316 0.000 2.378 60 F HA 0.601 5.128 4.527 0.000 0.000 0.319 60 F C -0.297 175.301 175.800 -0.336 0.000 1.155 60 F CA -0.372 57.476 58.000 -0.253 0.000 1.157 60 F CB 0.700 39.596 39.000 -0.173 0.000 1.252 60 F HN 0.232 nan 8.300 nan 0.000 0.550 61 L N -0.108 121.101 121.223 -0.024 0.000 2.469 61 L HA 0.359 4.699 4.340 0.000 0.000 0.256 61 L C -1.704 175.118 176.870 -0.080 0.000 1.006 61 L CA -0.702 54.022 54.840 -0.193 0.000 0.832 61 L CB 2.836 44.687 42.059 -0.347 0.000 1.421 61 L HN 0.763 nan 8.230 nan 0.000 0.410 62 W N 1.960 122.991 121.300 -0.449 0.000 1.504 62 W HA 0.432 5.092 4.660 0.000 0.000 0.313 62 W C -1.466 174.936 176.519 -0.196 0.000 0.936 62 W CA -0.434 56.758 57.345 -0.255 0.000 1.471 62 W CB 0.438 29.825 29.460 -0.121 0.000 1.627 62 W HN 0.190 nan 8.180 nan 0.000 0.408 63 Y N 1.819 121.993 120.300 -0.211 0.000 2.359 63 Y HA 0.213 4.763 4.550 0.000 0.000 0.330 63 Y C 0.920 176.474 175.900 -0.577 0.000 1.143 63 Y CA -0.280 57.658 58.100 -0.270 0.000 1.318 63 Y CB 0.916 39.298 38.460 -0.131 0.000 1.234 63 Y HN 0.329 nan 8.280 nan 0.000 0.522 64 Q N 4.052 123.622 119.800 -0.383 0.000 2.626 64 Q HA 0.506 4.846 4.340 0.000 0.000 0.239 64 Q C -1.043 174.860 176.000 -0.161 0.000 1.101 64 Q CA -0.608 54.925 55.803 -0.449 0.000 0.918 64 Q CB 0.273 28.704 28.738 -0.512 0.000 1.151 64 Q HN 0.688 nan 8.270 nan 0.000 0.531 65 V N 0.115 119.971 119.914 -0.097 0.000 3.403 65 V HA 0.558 4.678 4.120 0.000 0.000 0.305 65 V C -0.336 175.720 176.094 -0.064 0.000 1.060 65 V CA -0.641 61.631 62.300 -0.047 0.000 1.053 65 V CB 1.648 33.469 31.823 -0.004 0.000 1.198 65 V HN 0.759 nan 8.190 nan 0.000 0.447 66 E N 1.288 121.452 120.200 -0.060 0.000 2.409 66 E HA 0.564 4.914 4.350 0.000 0.000 0.259 66 E C -0.795 175.766 176.600 -0.066 0.000 0.932 66 E CA -0.573 55.761 56.400 -0.110 0.000 0.809 66 E CB 1.266 30.912 29.700 -0.090 0.000 1.341 66 E HN 0.902 nan 8.360 nan 0.000 0.405 67 M N 1.094 120.658 119.600 -0.061 0.000 2.775 67 M HA 0.740 5.220 4.480 0.000 0.000 0.296 67 M C -2.671 173.654 176.300 0.041 0.000 1.248 67 M CA -2.563 52.758 55.300 0.034 0.000 0.800 67 M CB 1.980 34.659 32.600 0.131 0.000 1.765 67 M HN -0.020 nan 8.290 nan 0.000 0.472 68 P HA 0.205 nan 4.420 nan 0.000 0.279 68 P C -0.713 176.672 177.300 0.142 0.000 1.318 68 P CA 0.024 63.174 63.100 0.082 0.000 0.819 68 P CB 0.561 32.303 31.700 0.070 0.000 0.927 69 E N 2.531 122.828 120.200 0.161 0.000 2.164 69 E HA -0.318 4.032 4.350 0.000 0.000 0.206 69 E C 1.425 178.101 176.600 0.127 0.000 1.032 69 E CA 1.991 58.526 56.400 0.225 0.000 0.832 69 E CB -0.829 28.977 29.700 0.176 0.000 0.742 69 E HN 0.571 nan 8.360 nan 0.000 0.460 70 D N 0.416 120.870 120.400 0.089 0.000 2.354 70 D HA -0.223 4.417 4.640 0.000 0.000 0.216 70 D C 0.880 177.221 176.300 0.068 0.000 0.970 70 D CA 0.919 54.957 54.000 0.064 0.000 0.905 70 D CB -0.100 40.732 40.800 0.053 0.000 0.903 70 D HN 0.234 nan 8.370 nan 0.000 0.508 71 R N 0.106 120.660 120.500 0.091 0.000 2.668 71 R HA 0.244 4.584 4.340 0.000 0.000 0.435 71 R C 0.919 177.239 176.300 0.034 0.000 1.059 71 R CA -0.105 56.058 56.100 0.105 0.000 1.073 71 R CB 1.222 31.652 30.300 0.217 0.000 1.401 71 R HN 0.021 nan 8.270 nan 0.000 0.590 72 V N 0.226 120.130 119.914 -0.017 0.000 2.725 72 V HA -0.119 4.001 4.120 0.000 0.000 0.247 72 V C 1.752 177.730 176.094 -0.193 0.000 1.058 72 V CA 1.137 63.362 62.300 -0.124 0.000 1.080 72 V CB -0.175 31.491 31.823 -0.262 0.000 0.713 72 V HN 0.371 nan 8.190 nan 0.000 0.465 73 N N 0.575 119.188 118.700 -0.145 0.000 2.216 73 N HA -0.138 4.602 4.740 0.000 0.000 0.183 73 N C 1.500 176.907 175.510 -0.171 0.000 1.017 73 N CA 1.501 54.468 53.050 -0.139 0.000 0.861 73 N CB -0.221 38.214 38.487 -0.087 0.000 0.986 73 N HN 0.485 nan 8.380 nan 0.000 0.428 74 D N 1.413 121.703 120.400 -0.184 0.000 2.144 74 D HA -0.112 4.528 4.640 0.000 0.000 0.200 74 D C 2.029 177.937 176.300 -0.652 0.000 0.978 74 D CA 0.210 54.052 54.000 -0.262 0.000 0.833 74 D CB -0.077 40.690 40.800 -0.054 0.000 0.961 74 D HN 0.126 nan 8.370 nan 0.000 0.470 75 L N 1.376 122.113 121.223 -0.810 0.000 2.012 75 L HA -0.155 4.185 4.340 0.000 0.000 0.210 75 L C 2.231 178.854 176.870 -0.412 0.000 1.073 75 L CA 1.791 56.119 54.840 -0.854 0.000 0.748 75 L CB -0.944 40.852 42.059 -0.439 0.000 0.891 75 L HN -0.093 nan 8.230 nan 0.000 0.431 76 A N 0.043 122.696 122.820 -0.278 0.000 1.902 76 A HA -0.212 4.108 4.320 0.000 0.000 0.217 76 A C 2.279 179.777 177.584 -0.142 0.000 1.181 76 A CA 1.330 53.265 52.037 -0.171 0.000 0.623 76 A CB -0.454 18.459 19.000 -0.146 0.000 0.818 76 A HN 0.479 nan 8.150 nan 0.000 0.443 77 R N -0.663 119.742 120.500 -0.158 0.000 2.113 77 R HA -0.218 4.122 4.340 0.000 0.000 0.231 77 R C 2.260 178.511 176.300 -0.081 0.000 1.129 77 R CA 1.808 57.848 56.100 -0.100 0.000 0.915 77 R CB -0.552 29.697 30.300 -0.085 0.000 0.837 77 R HN 0.593 nan 8.270 nan 0.000 0.430 78 E N 1.001 121.139 120.200 -0.103 0.000 2.045 78 E HA -0.231 4.119 4.350 0.000 0.000 0.212 78 E C 1.977 178.563 176.600 -0.023 0.000 1.039 78 E CA 1.748 58.128 56.400 -0.032 0.000 0.860 78 E CB -0.508 29.192 29.700 0.001 0.000 0.776 78 E HN 0.235 nan 8.360 nan 0.000 0.467 79 L N -0.177 121.019 121.223 -0.046 0.000 2.085 79 L HA -0.323 4.017 4.340 0.000 0.000 0.218 79 L C 2.606 179.469 176.870 -0.011 0.000 1.080 79 L CA 2.079 56.909 54.840 -0.017 0.000 0.776 79 L CB -0.522 41.522 42.059 -0.025 0.000 0.891 79 L HN 0.207 nan 8.230 nan 0.000 0.437 80 R N -0.425 120.061 120.500 -0.025 0.000 2.237 80 R HA -0.068 4.272 4.340 0.000 0.000 0.219 80 R C 2.187 178.481 176.300 -0.009 0.000 1.080 80 R CA 0.735 56.824 56.100 -0.018 0.000 0.995 80 R CB -0.256 30.029 30.300 -0.025 0.000 0.875 80 R HN 0.411 nan 8.270 nan 0.000 0.462 81 I N 0.998 121.565 120.570 -0.004 0.000 2.194 81 I HA -0.250 3.920 4.170 0.000 0.000 0.246 81 I C 0.966 177.086 176.117 0.005 0.000 1.093 81 I CA 1.065 62.367 61.300 0.003 0.000 1.355 81 I CB -0.162 37.844 38.000 0.011 0.000 1.046 81 I HN 0.105 nan 8.210 nan 0.000 0.413 82 R N 1.541 122.046 120.500 0.007 0.000 2.758 82 R HA -0.083 4.257 4.340 0.000 0.000 0.263 82 R C 0.629 176.930 176.300 0.002 0.000 1.010 82 R CA 0.318 56.422 56.100 0.008 0.000 1.114 82 R CB 0.084 30.392 30.300 0.013 0.000 0.985 82 R HN 0.187 nan 8.270 nan 0.000 0.439 83 D N 0.766 121.167 120.400 0.002 0.000 2.183 83 D HA -0.046 4.594 4.640 0.000 0.000 0.205 83 D C 1.111 177.408 176.300 -0.005 0.000 0.962 83 D CA 0.950 54.949 54.000 -0.002 0.000 0.849 83 D CB 0.106 40.905 40.800 -0.002 0.000 0.978 83 D HN 0.420 nan 8.370 nan 0.000 0.488 84 N N 0.274 118.972 118.700 -0.003 0.000 2.457 84 N HA -0.034 4.706 4.740 0.000 0.000 0.180 84 N C 0.067 175.572 175.510 -0.010 0.000 1.050 84 N CA 0.174 53.220 53.050 -0.007 0.000 0.906 84 N CB 0.785 39.270 38.487 -0.002 0.000 0.968 84 N HN 0.036 nan 8.380 nan 0.000 0.445 85 V N 3.173 123.084 119.914 -0.006 0.000 2.389 85 V HA 0.122 4.242 4.120 0.000 0.000 0.264 85 V C 1.247 177.327 176.094 -0.024 0.000 1.049 85 V CA -0.132 62.161 62.300 -0.012 0.000 0.932 85 V CB 0.822 32.645 31.823 0.000 0.000 1.011 85 V HN 0.302 nan 8.190 nan 0.000 0.475 86 R N 3.546 124.019 120.500 -0.045 0.000 2.508 86 R HA 0.470 4.810 4.340 0.000 0.000 0.300 86 R C 0.084 176.354 176.300 -0.050 0.000 0.970 86 R CA -0.557 55.516 56.100 -0.044 0.000 1.102 86 R CB 0.767 31.036 30.300 -0.050 0.000 1.246 86 R HN 0.403 nan 8.270 nan 0.000 0.539 87 R N 0.862 121.326 120.500 -0.059 0.000 2.678 87 R HA 0.254 4.594 4.340 0.000 0.000 0.267 87 R C -1.912 174.363 176.300 -0.041 0.000 1.173 87 R CA -0.502 55.568 56.100 -0.050 0.000 1.061 87 R CB 2.432 32.684 30.300 -0.079 0.000 1.262 87 R HN -0.039 nan 8.270 nan 0.000 0.427 88 V N 4.118 124.018 119.914 -0.022 0.000 2.443 88 V HA 0.494 4.614 4.120 0.000 0.000 0.293 88 V C -0.355 175.732 176.094 -0.012 0.000 1.021 88 V CA -0.718 61.570 62.300 -0.019 0.000 0.848 88 V CB 1.763 33.569 31.823 -0.029 0.000 0.998 88 V HN 0.705 nan 8.190 nan 0.000 0.424 89 M N 7.275 126.875 119.600 0.001 0.000 1.987 89 M HA 0.570 5.050 4.480 0.000 0.000 0.298 89 M C -1.276 175.021 176.300 -0.006 0.000 0.892 89 M CA -0.077 55.230 55.300 0.011 0.000 0.885 89 M CB 1.160 33.793 32.600 0.055 0.000 1.469 89 M HN 0.354 nan 8.290 nan 0.000 0.389 90 V N 4.375 124.260 119.914 -0.048 0.000 2.509 90 V HA 0.769 4.889 4.120 0.000 0.000 0.284 90 V C -0.300 175.748 176.094 -0.076 0.000 1.047 90 V CA -0.648 61.602 62.300 -0.084 0.000 0.952 90 V CB 1.459 33.180 31.823 -0.170 0.000 0.988 90 V HN 0.595 nan 8.190 nan 0.000 0.469 91 V N 3.939 123.836 119.914 -0.029 0.000 2.851 91 V HA 0.319 4.439 4.120 0.000 0.000 0.307 91 V C -0.197 175.984 176.094 0.144 0.000 1.129 91 V CA -1.225 61.093 62.300 0.029 0.000 0.932 91 V CB 2.335 34.196 31.823 0.064 0.000 1.024 91 V HN 0.866 nan 8.190 nan 0.000 0.426 92 K N 2.164 122.683 120.400 0.199 0.000 2.448 92 K HA 0.278 4.598 4.320 0.000 0.000 0.278 92 K C 0.344 177.043 176.600 0.166 0.000 1.009 92 K CA 0.003 56.481 56.287 0.319 0.000 0.995 92 K CB 0.492 33.135 32.500 0.239 0.000 0.917 92 K HN 0.706 nan 8.250 nan 0.000 0.481 93 S N 2.440 118.213 115.700 0.122 0.000 2.593 93 S HA 0.091 4.561 4.470 0.000 0.000 0.269 93 S C -0.163 174.486 174.600 0.082 0.000 1.334 93 S CA -0.484 57.774 58.200 0.096 0.000 1.015 93 S CB 0.741 63.976 63.200 0.059 0.000 0.912 93 S HN 0.439 nan 8.310 nan 0.000 0.541 94 Q N 0.491 120.346 119.800 0.092 0.000 2.340 94 Q HA 0.315 4.655 4.340 0.000 0.000 0.276 94 Q C -1.387 174.666 176.000 0.088 0.000 1.048 94 Q CA -0.792 55.057 55.803 0.078 0.000 0.832 94 Q CB 1.752 30.533 28.738 0.071 0.000 1.373 94 Q HN 0.509 nan 8.270 nan 0.000 0.409 95 E N 2.929 123.177 120.200 0.081 0.000 2.438 95 E HA 0.051 4.401 4.350 0.000 0.000 0.261 95 E C -2.002 174.666 176.600 0.112 0.000 1.103 95 E CA -0.475 55.977 56.400 0.087 0.000 0.959 95 E CB 0.118 29.867 29.700 0.082 0.000 0.958 95 E HN 0.278 nan 8.360 nan 0.000 0.447 96 P HA 0.056 nan 4.420 nan 0.000 0.274 96 P C -0.801 176.611 177.300 0.187 0.000 1.260 96 P CA -0.034 63.135 63.100 0.115 0.000 0.793 96 P CB 0.397 32.134 31.700 0.061 0.000 1.048 97 F N 0.512 120.469 119.950 0.011 0.000 2.593 97 F HA 0.314 4.841 4.527 0.000 0.000 0.336 97 F C 0.013 175.815 175.800 0.004 0.000 1.491 97 F CA -0.801 57.205 58.000 0.009 0.000 1.114 97 F CB -0.178 38.829 39.000 0.011 0.000 1.468 97 F HN 0.048 nan 8.300 nan 0.000 0.579 98 L N 2.799 123.905 121.223 -0.196 0.000 2.640 98 L HA 0.189 4.529 4.340 0.000 0.000 0.300 98 L C 0.535 177.225 176.870 -0.299 0.000 1.259 98 L CA 0.634 55.363 54.840 -0.184 0.000 0.879 98 L CB -0.040 41.926 42.059 -0.154 0.000 1.125 98 L HN 0.553 nan 8.230 nan 0.000 0.507 99 A N 2.528 125.259 122.820 -0.147 0.000 2.515 99 A HA 0.469 4.789 4.320 0.000 0.000 0.296 99 A C 0.583 178.126 177.584 -0.069 0.000 1.094 99 A CA -0.104 51.865 52.037 -0.114 0.000 0.718 99 A CB 1.482 20.480 19.000 -0.002 0.000 1.307 99 A HN 0.881 nan 8.150 nan 0.000 0.408 100 N N -1.472 117.196 118.700 -0.054 0.000 2.900 100 N HA -0.197 4.543 4.740 0.000 0.000 0.240 100 N C 0.360 175.841 175.510 -0.047 0.000 0.953 100 N CA 1.374 54.402 53.050 -0.037 0.000 0.950 100 N CB -1.173 37.301 38.487 -0.023 0.000 1.102 100 N HN 1.566 nan 8.380 nan 0.000 0.593 101 A N 0.000 122.777 122.820 -0.071 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 101 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486