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 2j72_1_B DATA FIRST_RESID 5 DATA SEQUENCE FTETTIVVHY HRYDGKYDGW NLWIWPVEPV SQEGKAYQFT GEDDFGKVAV DATA SEQUENCE VKLPMDLTKV GIIVRLNEWQ AKDVAKDRFI EIKDGKAEVW ILQGVEEIFY DATA SEQUENCE EKP 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.798 175.800 -0.004 0.000 0.967 5 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 5 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 6 T N -0.145 114.233 114.554 -0.294 0.000 3.087 6 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 6 T C -0.868 173.792 174.700 -0.067 0.000 0.956 6 T CA 0.620 62.532 62.100 -0.315 0.000 0.894 6 T CB -0.247 68.255 68.868 -0.610 0.000 1.160 6 T HN 0.550 nan 8.240 nan 0.000 0.532 7 E N -0.319 119.923 120.200 0.070 0.000 2.429 7 E HA 0.655 5.004 4.350 -0.000 0.000 0.276 7 E C -1.486 175.149 176.600 0.058 0.000 0.953 7 E CA -0.875 55.559 56.400 0.057 0.000 0.787 7 E CB 1.793 31.535 29.700 0.069 0.000 1.307 7 E HN -0.053 nan 8.360 nan 0.000 0.458 8 T N 1.063 115.628 114.554 0.017 0.000 2.861 8 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 8 T C -1.073 173.607 174.700 -0.032 0.000 1.003 8 T CA -0.663 61.435 62.100 -0.003 0.000 0.977 8 T CB 1.788 70.643 68.868 -0.021 0.000 0.996 8 T HN 0.481 nan 8.240 nan 0.000 0.448 9 T N 3.447 117.980 114.554 -0.036 0.000 2.812 9 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 9 T C -0.485 174.167 174.700 -0.081 0.000 0.990 9 T CA -0.484 61.580 62.100 -0.060 0.000 0.960 9 T CB 0.472 69.318 68.868 -0.037 0.000 0.948 9 T HN 0.427 nan 8.240 nan 0.000 0.438 10 I N 2.877 123.368 120.570 -0.131 0.000 2.447 10 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 10 I C -0.534 175.474 176.117 -0.182 0.000 1.023 10 I CA -1.170 60.041 61.300 -0.147 0.000 1.083 10 I CB 2.053 39.946 38.000 -0.179 0.000 1.245 10 I HN 0.250 nan 8.210 nan 0.000 0.434 11 V N 7.129 126.932 119.914 -0.186 0.000 2.383 11 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 11 V C -0.008 175.874 176.094 -0.353 0.000 1.036 11 V CA -0.571 61.569 62.300 -0.266 0.000 0.889 11 V CB 1.700 33.374 31.823 -0.248 0.000 0.985 11 V HN 0.417 nan 8.190 nan 0.000 0.459 12 V N 5.384 125.089 119.914 -0.350 0.000 2.409 12 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 12 V C -0.334 175.609 176.094 -0.253 0.000 1.020 12 V CA -0.663 61.490 62.300 -0.245 0.000 0.848 12 V CB 1.360 33.127 31.823 -0.094 0.000 0.990 12 V HN 0.807 nan 8.190 nan 0.000 0.430 13 H N 4.247 123.199 119.070 -0.198 0.000 2.457 13 H HA 0.456 5.012 4.556 -0.000 0.000 0.335 13 H C -1.521 174.034 175.328 0.379 0.000 1.115 13 H CA -0.350 55.668 56.048 -0.051 0.000 1.219 13 H CB 2.341 31.740 29.762 -0.605 0.000 1.471 13 H HN 0.648 nan 8.280 nan 0.000 0.491 14 Y N 2.459 122.990 120.300 0.385 0.000 2.386 14 Y HA 0.227 4.777 4.550 -0.000 0.000 0.334 14 Y C -1.294 174.738 175.900 0.220 0.000 1.002 14 Y CA -0.939 57.353 58.100 0.321 0.000 1.068 14 Y CB 1.054 39.572 38.460 0.096 0.000 1.203 14 Y HN 0.678 nan 8.280 nan 0.000 0.443 15 H N 5.257 124.118 119.070 -0.347 0.000 2.489 15 H HA 0.632 5.188 4.556 -0.000 0.000 0.343 15 H C -1.132 173.747 175.328 -0.748 0.000 1.086 15 H CA -0.708 54.946 56.048 -0.658 0.000 1.198 15 H CB 0.928 29.949 29.762 -1.235 0.000 1.490 15 H HN 0.741 nan 8.280 nan 0.000 0.504 16 R N 4.438 124.089 120.500 -1.414 0.000 2.343 16 R HA 0.085 4.425 4.340 -0.000 0.000 0.320 16 R C 0.149 175.744 176.300 -1.176 0.000 0.956 16 R CA -0.709 54.587 56.100 -1.341 0.000 0.836 16 R CB 0.789 30.160 30.300 -1.548 0.000 1.151 16 R HN 0.777 nan 8.270 nan 0.000 0.450 17 Y N 1.054 120.993 120.300 -0.601 0.000 2.403 17 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 17 Y C 1.033 176.774 175.900 -0.265 0.000 1.143 17 Y CA 1.281 59.209 58.100 -0.286 0.000 1.257 17 Y CB -0.228 38.173 38.460 -0.099 0.000 0.984 17 Y HN 0.531 nan 8.280 nan 0.000 0.550 18 D N -0.984 119.114 120.400 -0.503 0.000 2.349 18 D HA 0.157 4.797 4.640 -0.000 0.000 0.214 18 D C 1.890 178.004 176.300 -0.311 0.000 1.063 18 D CA 0.404 54.230 54.000 -0.290 0.000 0.847 18 D CB -0.294 40.302 40.800 -0.339 0.000 0.933 18 D HN 0.472 nan 8.370 nan 0.000 0.513 19 G N 0.751 109.253 108.800 -0.497 0.000 2.175 19 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.265 19 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.265 19 G C 0.267 174.921 174.900 -0.409 0.000 0.979 19 G CA 0.381 45.218 45.100 -0.438 0.000 0.663 19 G HN 0.466 nan 8.290 nan 0.000 0.533 20 K N 0.378 120.508 120.400 -0.451 0.000 2.518 20 K HA 0.413 4.733 4.320 -0.000 0.000 0.244 20 K C 0.694 177.282 176.600 -0.020 0.000 1.232 20 K CA -0.552 55.648 56.287 -0.145 0.000 1.189 20 K CB -0.009 32.468 32.500 -0.039 0.000 1.737 20 K HN 0.398 nan 8.250 nan 0.000 0.333 21 Y N 0.427 120.783 120.300 0.093 0.000 2.395 21 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 21 Y C 0.938 177.065 175.900 0.379 0.000 1.123 21 Y CA 0.072 58.300 58.100 0.213 0.000 1.227 21 Y CB -0.121 38.360 38.460 0.034 0.000 1.012 21 Y HN 0.413 nan 8.280 nan 0.000 0.552 22 D N 0.219 120.833 120.400 0.358 0.000 2.662 22 D HA 0.122 4.762 4.640 -0.000 0.000 0.237 22 D C 1.292 177.663 176.300 0.117 0.000 1.154 22 D CA 1.817 55.943 54.000 0.210 0.000 0.861 22 D CB 0.093 40.961 40.800 0.113 0.000 1.146 22 D HN 0.534 nan 8.370 nan 0.000 0.518 23 G N 2.810 111.661 108.800 0.085 0.000 2.241 23 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 23 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 23 G C 0.184 175.046 174.900 -0.064 0.000 0.998 23 G CA 0.007 45.065 45.100 -0.070 0.000 0.621 23 G HN 0.502 nan 8.290 nan 0.000 0.519 24 W N 3.206 124.620 121.300 0.190 0.000 2.216 24 W HA 0.551 5.211 4.660 -0.000 0.000 0.326 24 W C 0.845 177.497 176.519 0.222 0.000 1.319 24 W CA 0.488 57.970 57.345 0.228 0.000 1.213 24 W CB 0.519 30.220 29.460 0.401 0.000 1.171 24 W HN 0.511 nan 8.180 nan 0.000 0.557 25 N N 1.765 120.608 118.700 0.238 0.000 2.972 25 N HA 0.555 5.294 4.740 -0.000 0.000 0.262 25 N C -1.978 173.451 175.510 -0.135 0.000 1.478 25 N CA -0.929 52.059 53.050 -0.103 0.000 0.841 25 N CB 1.252 39.666 38.487 -0.121 0.000 1.512 25 N HN 0.334 nan 8.380 nan 0.000 0.548 26 L N 0.167 121.262 121.223 -0.215 0.000 2.313 26 L HA 0.439 4.778 4.340 -0.000 0.000 0.283 26 L C -0.658 176.303 176.870 0.152 0.000 1.013 26 L CA -0.772 54.032 54.840 -0.059 0.000 0.816 26 L CB 2.066 44.026 42.059 -0.164 0.000 1.236 26 L HN 0.473 nan 8.230 nan 0.000 0.419 27 W N 6.457 127.780 121.300 0.038 0.000 2.291 27 W HA 0.574 5.234 4.660 -0.000 0.000 0.312 27 W C -1.456 175.278 176.519 0.358 0.000 1.061 27 W CA -0.482 56.977 57.345 0.191 0.000 1.296 27 W CB 1.124 30.716 29.460 0.220 0.000 1.223 27 W HN 0.398 nan 8.180 nan 0.000 0.421 28 I N 7.219 127.830 120.570 0.068 0.000 2.545 28 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 28 I C -1.035 175.126 176.117 0.073 0.000 1.040 28 I CA -0.712 60.615 61.300 0.044 0.000 1.068 28 I CB 1.634 39.546 38.000 -0.146 0.000 1.251 28 I HN 0.402 nan 8.210 nan 0.000 0.424 29 W N 6.315 127.559 121.300 -0.094 0.000 2.883 29 W HA 0.689 5.349 4.660 -0.000 0.000 0.335 29 W C -3.178 173.357 176.519 0.026 0.000 1.083 29 W CA -2.530 54.788 57.345 -0.046 0.000 1.233 29 W CB 0.330 29.813 29.460 0.039 0.000 1.412 29 W HN 0.066 nan 8.180 nan 0.000 0.490 30 P HA -0.004 nan 4.420 nan 0.000 0.268 30 P C 0.280 177.649 177.300 0.115 0.000 1.204 30 P CA 0.009 63.142 63.100 0.055 0.000 0.768 30 P CB 1.667 33.410 31.700 0.072 0.000 0.842 31 V N 1.440 121.376 119.914 0.037 0.000 3.103 31 V HA 0.139 4.259 4.120 -0.000 0.000 0.229 31 V C 0.541 176.666 176.094 0.051 0.000 1.304 31 V CA 0.967 63.323 62.300 0.093 0.000 1.298 31 V CB 0.077 31.942 31.823 0.071 0.000 1.093 31 V HN 0.430 nan 8.190 nan 0.000 0.489 32 E N 1.167 121.374 120.200 0.012 0.000 2.277 32 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 32 E C -2.221 174.381 176.600 0.004 0.000 0.901 32 E CA -2.011 54.393 56.400 0.006 0.000 0.782 32 E CB 1.782 31.474 29.700 -0.013 0.000 1.228 32 E HN 0.046 nan 8.360 nan 0.000 0.424 33 P HA -0.019 nan 4.420 nan 0.000 0.236 33 P C 0.548 177.859 177.300 0.018 0.000 1.177 33 P CA 0.535 63.639 63.100 0.007 0.000 0.773 33 P CB 0.337 32.038 31.700 0.003 0.000 0.878 34 V N -3.888 116.042 119.914 0.027 0.000 2.789 34 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 34 V C -0.419 175.716 176.094 0.069 0.000 1.073 34 V CA -1.110 61.215 62.300 0.042 0.000 0.921 34 V CB 1.838 33.681 31.823 0.033 0.000 1.009 34 V HN -0.155 nan 8.190 nan 0.000 0.426 35 S N 3.195 118.952 115.700 0.094 0.000 2.525 35 S HA 0.645 5.114 4.470 -0.000 0.000 0.278 35 S C -0.450 174.237 174.600 0.145 0.000 1.234 35 S CA -0.395 57.898 58.200 0.156 0.000 1.058 35 S CB 0.632 63.940 63.200 0.180 0.000 0.983 35 S HN 0.920 nan 8.310 nan 0.000 0.495 36 Q N 1.833 121.747 119.800 0.190 0.000 2.456 36 Q HA 0.335 4.675 4.340 -0.000 0.000 0.284 36 Q C -1.096 175.015 176.000 0.184 0.000 1.061 36 Q CA -1.093 54.797 55.803 0.145 0.000 0.799 36 Q CB 1.237 30.037 28.738 0.103 0.000 1.445 36 Q HN 0.604 nan 8.270 nan 0.000 0.411 37 E N 0.772 121.047 120.200 0.124 0.000 2.437 37 E HA 0.076 4.426 4.350 -0.000 0.000 0.263 37 E C 0.122 176.789 176.600 0.112 0.000 1.030 37 E CA 0.385 56.864 56.400 0.131 0.000 0.934 37 E CB 0.568 30.344 29.700 0.126 0.000 0.943 37 E HN 0.738 nan 8.360 nan 0.000 0.444 38 G N 1.330 110.177 108.800 0.078 0.000 2.525 38 G HA2 0.398 4.358 3.960 -0.000 0.000 0.287 38 G HA3 0.398 4.358 3.960 -0.000 0.000 0.287 38 G C -0.377 174.001 174.900 -0.870 0.000 1.350 38 G CA -0.178 44.699 45.100 -0.372 0.000 1.039 38 G HN 0.350 nan 8.290 nan 0.000 0.513 39 K N -1.994 117.641 120.400 -1.275 0.000 2.556 39 K HA 0.595 4.915 4.320 -0.000 0.000 0.274 39 K C -0.873 175.137 176.600 -0.983 0.000 0.966 39 K CA -0.742 54.942 56.287 -1.004 0.000 0.865 39 K CB 2.063 34.163 32.500 -0.668 0.000 1.444 39 K HN 0.721 nan 8.250 nan 0.000 0.433 40 A N 1.907 124.405 122.820 -0.536 0.000 2.310 40 A HA 0.614 4.934 4.320 -0.000 0.000 0.299 40 A C -1.577 175.676 177.584 -0.551 0.000 1.147 40 A CA -0.224 51.672 52.037 -0.235 0.000 0.818 40 A CB 0.169 19.155 19.000 -0.024 0.000 1.096 40 A HN 0.564 nan 8.150 nan 0.000 0.495 41 Y N 0.966 121.163 120.300 -0.171 0.000 2.391 41 Y HA 0.396 4.946 4.550 -0.000 0.000 0.341 41 Y C 0.174 175.903 175.900 -0.285 0.000 0.965 41 Y CA -0.758 57.219 58.100 -0.204 0.000 1.067 41 Y CB 1.919 40.248 38.460 -0.217 0.000 1.199 41 Y HN 0.582 nan 8.280 nan 0.000 0.450 42 Q N 2.151 121.886 119.800 -0.109 0.000 2.227 42 Q HA 0.356 4.696 4.340 -0.000 0.000 0.245 42 Q C -0.912 174.973 176.000 -0.191 0.000 0.926 42 Q CA -0.787 54.917 55.803 -0.165 0.000 0.895 42 Q CB 1.330 30.039 28.738 -0.048 0.000 1.230 42 Q HN 0.543 nan 8.270 nan 0.000 0.450 43 F N 0.830 120.808 119.950 0.046 0.000 2.518 43 F HA 0.055 4.582 4.527 -0.000 0.000 0.359 43 F C 1.641 177.445 175.800 0.007 0.000 1.118 43 F CA 0.329 58.342 58.000 0.022 0.000 1.287 43 F CB 0.469 39.491 39.000 0.037 0.000 1.132 43 F HN 0.527 nan 8.300 nan 0.000 0.587 44 T N -1.697 112.962 114.554 0.175 0.000 3.004 44 T HA 0.500 4.850 4.350 -0.000 0.000 0.266 44 T C 0.532 175.271 174.700 0.065 0.000 0.986 44 T CA 0.185 62.339 62.100 0.089 0.000 0.902 44 T CB 0.090 68.987 68.868 0.049 0.000 1.118 44 T HN 0.754 nan 8.240 nan 0.000 0.522 45 G N -0.249 108.592 108.800 0.069 0.000 2.766 45 G HA2 0.707 4.667 3.960 -0.000 0.000 0.288 45 G HA3 0.707 4.667 3.960 -0.000 0.000 0.288 45 G C -2.075 172.821 174.900 -0.007 0.000 1.408 45 G CA -0.723 44.394 45.100 0.027 0.000 0.852 45 G HN 0.217 nan 8.290 nan 0.000 0.487 46 E N -0.881 119.312 120.200 -0.011 0.000 2.352 46 E HA 0.455 4.804 4.350 -0.000 0.000 0.280 46 E C -1.575 175.041 176.600 0.026 0.000 0.930 46 E CA -0.678 55.700 56.400 -0.037 0.000 0.765 46 E CB 2.659 32.316 29.700 -0.071 0.000 1.219 46 E HN 0.674 nan 8.360 nan 0.000 0.434 47 D N 0.522 120.963 120.400 0.067 0.000 2.867 47 D HA 0.108 4.748 4.640 -0.000 0.000 0.308 47 D C 0.486 176.861 176.300 0.125 0.000 1.202 47 D CA -0.432 53.637 54.000 0.115 0.000 1.035 47 D CB -0.125 40.784 40.800 0.182 0.000 1.427 47 D HN 0.398 nan 8.370 nan 0.000 0.570 48 D N -0.612 119.874 120.400 0.142 0.000 2.264 48 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 48 D C 1.424 177.833 176.300 0.182 0.000 0.966 48 D CA 0.699 54.775 54.000 0.128 0.000 0.864 48 D CB -0.465 40.391 40.800 0.093 0.000 0.933 48 D HN 0.309 nan 8.370 nan 0.000 0.499 49 F N 0.798 120.801 119.950 0.088 0.000 2.416 49 F HA 0.303 4.830 4.527 -0.000 0.000 0.296 49 F C 1.421 177.359 175.800 0.231 0.000 1.099 49 F CA 1.218 59.293 58.000 0.125 0.000 1.427 49 F CB 0.588 39.701 39.000 0.188 0.000 1.079 49 F HN 0.234 nan 8.300 nan 0.000 0.536 50 G N 0.021 108.946 108.800 0.209 0.000 2.384 50 G HA2 0.038 3.998 3.960 -0.000 0.000 0.150 50 G HA3 0.038 3.998 3.960 -0.000 0.000 0.150 50 G C -1.196 173.577 174.900 -0.211 0.000 1.269 50 G CA -0.898 44.145 45.100 -0.095 0.000 1.094 50 G HN -0.064 nan 8.290 nan 0.000 0.467 51 K N 0.121 120.223 120.400 -0.496 0.000 2.202 51 K HA 0.631 4.951 4.320 -0.000 0.000 0.264 51 K C -0.261 176.214 176.600 -0.209 0.000 1.010 51 K CA -0.172 55.785 56.287 -0.550 0.000 0.940 51 K CB 1.581 33.321 32.500 -1.266 0.000 0.983 51 K HN 0.591 nan 8.250 nan 0.000 0.475 52 V N 0.665 120.547 119.914 -0.053 0.000 2.638 52 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 52 V C -0.608 175.614 176.094 0.214 0.000 1.052 52 V CA -1.157 61.147 62.300 0.006 0.000 0.885 52 V CB 1.780 33.545 31.823 -0.096 0.000 0.999 52 V HN 0.842 nan 8.190 nan 0.000 0.424 53 A N 3.821 126.741 122.820 0.168 0.000 2.355 53 A HA 0.890 5.210 4.320 -0.000 0.000 0.317 53 A C -0.929 176.592 177.584 -0.106 0.000 1.094 53 A CA -0.622 51.436 52.037 0.035 0.000 0.764 53 A CB 1.838 20.781 19.000 -0.095 0.000 1.230 53 A HN 0.727 nan 8.150 nan 0.000 0.448 54 V N 3.137 122.996 119.914 -0.092 0.000 2.328 54 V HA 0.368 4.487 4.120 -0.000 0.000 0.278 54 V C -0.338 175.681 176.094 -0.125 0.000 1.021 54 V CA -0.426 61.805 62.300 -0.115 0.000 0.838 54 V CB 1.160 32.938 31.823 -0.075 0.000 0.999 54 V HN 0.615 nan 8.190 nan 0.000 0.447 55 V N 6.095 125.882 119.914 -0.212 0.000 2.370 55 V HA 0.480 4.600 4.120 -0.000 0.000 0.283 55 V C 0.053 176.004 176.094 -0.239 0.000 1.023 55 V CA -0.814 61.272 62.300 -0.356 0.000 0.857 55 V CB 1.618 33.051 31.823 -0.650 0.000 0.985 55 V HN 0.720 nan 8.190 nan 0.000 0.443 56 K N 5.895 126.215 120.400 -0.133 0.000 2.394 56 K HA 0.652 4.972 4.320 -0.000 0.000 0.260 56 K C -1.357 175.232 176.600 -0.019 0.000 0.967 56 K CA -0.564 55.689 56.287 -0.056 0.000 0.855 56 K CB 2.321 34.818 32.500 -0.005 0.000 1.101 56 K HN 0.411 nan 8.250 nan 0.000 0.433 57 L N 4.231 125.432 121.223 -0.037 0.000 2.334 57 L HA 0.411 4.750 4.340 -0.000 0.000 0.276 57 L C -1.897 174.975 176.870 0.002 0.000 1.014 57 L CA -1.698 53.140 54.840 -0.003 0.000 0.815 57 L CB 1.594 43.636 42.059 -0.027 0.000 1.268 57 L HN 0.388 nan 8.230 nan 0.000 0.428 58 P HA 0.258 nan 4.420 nan 0.000 0.227 58 P C -0.848 176.442 177.300 -0.017 0.000 1.801 58 P CA 0.120 63.219 63.100 -0.002 0.000 0.971 58 P CB 0.132 31.832 31.700 -0.000 0.000 1.653 59 M N -0.686 118.905 119.600 -0.015 0.000 2.569 59 M HA 0.318 4.798 4.480 -0.000 0.000 0.279 59 M C -0.943 175.348 176.300 -0.015 0.000 1.253 59 M CA -0.746 54.540 55.300 -0.022 0.000 0.867 59 M CB 2.199 34.792 32.600 -0.011 0.000 1.727 59 M HN -0.306 nan 8.290 nan 0.000 0.467 60 D N 2.166 122.556 120.400 -0.017 0.000 2.380 60 D HA 0.544 5.184 4.640 -0.000 0.000 0.230 60 D C -1.612 174.688 176.300 0.001 0.000 1.154 60 D CA 0.122 54.124 54.000 0.003 0.000 0.859 60 D CB 0.458 41.263 40.800 0.009 0.000 1.045 60 D HN 0.417 nan 8.370 nan 0.000 0.495 61 L N 2.755 123.978 121.223 -0.000 0.000 2.346 61 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 61 L C 1.522 178.391 176.870 -0.003 0.000 1.007 61 L CA -0.633 54.203 54.840 -0.006 0.000 0.818 61 L CB 2.153 44.201 42.059 -0.018 0.000 1.284 61 L HN 0.440 nan 8.230 nan 0.000 0.424 62 T N -2.106 112.446 114.554 -0.004 0.000 3.022 62 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 62 T C 0.385 175.082 174.700 -0.004 0.000 1.060 62 T CA 0.049 62.147 62.100 -0.004 0.000 1.013 62 T CB 0.261 69.125 68.868 -0.007 0.000 0.982 62 T HN 0.458 nan 8.240 nan 0.000 0.508 63 K N 1.130 121.523 120.400 -0.011 0.000 2.550 63 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 63 K C -1.558 175.022 176.600 -0.034 0.000 0.943 63 K CA -0.799 55.483 56.287 -0.007 0.000 0.806 63 K CB 2.643 35.132 32.500 -0.020 0.000 1.289 63 K HN 0.128 nan 8.250 nan 0.000 0.435 64 V N -0.120 119.755 119.914 -0.064 0.000 2.960 64 V HA 0.891 5.011 4.120 -0.000 0.000 0.315 64 V C 0.023 175.909 176.094 -0.347 0.000 1.087 64 V CA -0.619 61.551 62.300 -0.216 0.000 0.982 64 V CB 1.686 33.369 31.823 -0.234 0.000 1.039 64 V HN 0.761 nan 8.190 nan 0.000 0.437 65 G N 1.489 109.683 108.800 -1.011 0.000 2.425 65 G HA2 0.697 4.657 3.960 -0.000 0.000 0.302 65 G HA3 0.697 4.657 3.960 -0.000 0.000 0.302 65 G C -1.093 173.032 174.900 -1.291 0.000 1.159 65 G CA -0.628 43.375 45.100 -1.828 0.000 0.865 65 G HN 1.130 nan 8.290 nan 0.000 0.515 66 I N 0.551 120.656 120.570 -0.775 0.000 2.656 66 I HA 0.617 4.787 4.170 -0.000 0.000 0.292 66 I C -1.325 174.867 176.117 0.126 0.000 1.144 66 I CA -1.142 60.061 61.300 -0.161 0.000 1.038 66 I CB 2.062 39.968 38.000 -0.158 0.000 1.244 66 I HN 0.347 nan 8.210 nan 0.000 0.420 67 I N 7.048 127.836 120.570 0.364 0.000 2.569 67 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 67 I C -0.862 175.411 176.117 0.259 0.000 1.088 67 I CA -0.885 60.630 61.300 0.359 0.000 1.047 67 I CB 2.172 40.503 38.000 0.552 0.000 1.237 67 I HN 0.118 nan 8.210 nan 0.000 0.421 68 V N 6.509 126.523 119.914 0.167 0.000 2.385 68 V HA 0.473 4.593 4.120 -0.000 0.000 0.269 68 V C 0.157 176.445 176.094 0.324 0.000 1.043 68 V CA -0.393 61.971 62.300 0.106 0.000 0.906 68 V CB 0.704 32.434 31.823 -0.154 0.000 0.995 68 V HN 0.806 nan 8.190 nan 0.000 0.467 69 R N 4.240 124.927 120.500 0.311 0.000 2.854 69 R HA 0.829 5.169 4.340 -0.000 0.000 0.271 69 R C -1.492 174.791 176.300 -0.028 0.000 0.994 69 R CA -1.073 55.140 56.100 0.188 0.000 0.945 69 R CB 1.866 31.986 30.300 -0.299 0.000 1.194 69 R HN 0.463 nan 8.270 nan 0.000 0.476 70 L N 3.162 124.080 121.223 -0.507 0.000 2.265 70 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 70 L C -0.230 176.344 176.870 -0.495 0.000 1.033 70 L CA 0.149 54.418 54.840 -0.951 0.000 0.814 70 L CB 0.471 41.722 42.059 -1.346 0.000 1.203 70 L HN 0.906 nan 8.230 nan 0.000 0.423 71 N N 2.990 121.460 118.700 -0.383 0.000 1.129 71 N HA -0.341 4.399 4.740 -0.000 0.000 0.117 71 N C 0.096 175.413 175.510 -0.321 0.000 0.722 71 N CA 1.572 54.461 53.050 -0.270 0.000 0.850 71 N CB -0.413 37.947 38.487 -0.213 0.000 1.124 71 N HN 0.831 nan 8.380 nan 0.000 0.607 72 E N 0.809 120.860 120.200 -0.248 0.000 2.028 72 E HA 0.157 4.506 4.350 -0.000 0.000 0.275 72 E C -0.557 175.948 176.600 -0.158 0.000 1.171 72 E CA -0.250 55.985 56.400 -0.276 0.000 1.186 72 E CB -0.846 28.781 29.700 -0.123 0.000 1.256 72 E HN 0.460 nan 8.360 nan 0.000 0.474 73 W N 0.732 121.936 121.300 -0.161 0.000 3.750 73 W HA -0.327 4.333 4.660 -0.000 0.000 0.329 73 W C 1.063 177.497 176.519 -0.141 0.000 1.247 73 W CA 0.278 57.522 57.345 -0.168 0.000 0.698 73 W CB -1.680 27.654 29.460 -0.209 0.000 2.324 73 W HN 0.593 nan 8.180 nan 0.000 1.357 74 Q N -0.223 119.568 119.800 -0.016 0.000 2.226 74 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 74 Q C 1.167 177.152 176.000 -0.026 0.000 0.975 74 Q CA 1.336 57.111 55.803 -0.046 0.000 0.866 74 Q CB 0.045 28.706 28.738 -0.128 0.000 0.915 74 Q HN 0.356 nan 8.270 nan 0.000 0.440 75 A N 0.120 122.929 122.820 -0.020 0.000 2.586 75 A HA 0.582 4.902 4.320 -0.000 0.000 0.291 75 A C -1.605 176.104 177.584 0.209 0.000 1.062 75 A CA -0.860 51.224 52.037 0.079 0.000 0.666 75 A CB 1.363 20.408 19.000 0.074 0.000 1.281 75 A HN -0.012 nan 8.150 nan 0.000 0.421 76 K N 0.558 121.151 120.400 0.321 0.000 2.316 76 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 76 K C -1.700 175.142 176.600 0.404 0.000 0.934 76 K CA -0.738 55.791 56.287 0.403 0.000 0.802 76 K CB 2.245 34.920 32.500 0.292 0.000 1.171 76 K HN 0.623 nan 8.250 nan 0.000 0.426 77 D N 2.480 123.082 120.400 0.336 0.000 2.467 77 D HA 0.211 4.851 4.640 -0.000 0.000 0.220 77 D C -0.799 175.562 176.300 0.103 0.000 1.103 77 D CA -0.382 53.669 54.000 0.086 0.000 0.886 77 D CB 0.203 40.847 40.800 -0.261 0.000 1.025 77 D HN 0.306 nan 8.370 nan 0.000 0.514 78 V N 2.830 122.813 119.914 0.115 0.000 3.346 78 V HA -0.151 3.969 4.120 -0.000 0.000 0.477 78 V C 1.252 177.421 176.094 0.124 0.000 0.682 78 V CA 0.342 62.708 62.300 0.110 0.000 2.016 78 V CB -1.661 30.221 31.823 0.098 0.000 2.468 78 V HN 0.679 nan 8.190 nan 0.000 0.500 79 A N 4.299 127.185 122.820 0.111 0.000 2.072 79 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 79 A C 1.017 178.654 177.584 0.089 0.000 1.156 79 A CA 1.306 53.407 52.037 0.106 0.000 0.701 79 A CB 0.031 19.080 19.000 0.082 0.000 0.816 79 A HN 1.021 nan 8.150 nan 0.000 0.458 80 K N 0.835 121.287 120.400 0.087 0.000 2.154 80 K HA 0.268 4.587 4.320 -0.000 0.000 0.264 80 K C -1.383 175.275 176.600 0.096 0.000 1.008 80 K CA -0.733 55.606 56.287 0.087 0.000 0.937 80 K CB 0.509 33.064 32.500 0.092 0.000 1.002 80 K HN -0.046 nan 8.250 nan 0.000 0.469 81 D N 1.676 122.144 120.400 0.113 0.000 2.472 81 D HA 0.077 4.717 4.640 -0.000 0.000 0.237 81 D C -0.097 176.108 176.300 -0.160 0.000 1.141 81 D CA 0.445 54.498 54.000 0.087 0.000 0.875 81 D CB 0.580 41.512 40.800 0.220 0.000 1.192 81 D HN 0.389 nan 8.370 nan 0.000 0.450 82 R N 0.769 121.012 120.500 -0.428 0.000 2.888 82 R HA 0.683 5.023 4.340 -0.000 0.000 0.264 82 R C -0.879 174.811 176.300 -1.017 0.000 1.045 82 R CA -0.836 54.977 56.100 -0.479 0.000 0.962 82 R CB 1.436 31.647 30.300 -0.149 0.000 1.210 82 R HN 0.264 nan 8.270 nan 0.000 0.479 83 F N 0.420 120.341 119.950 -0.048 0.000 2.601 83 F HA 0.554 5.081 4.527 -0.000 0.000 0.309 83 F C -0.386 175.389 175.800 -0.043 0.000 1.089 83 F CA -0.743 57.195 58.000 -0.104 0.000 0.940 83 F CB 1.597 40.559 39.000 -0.065 0.000 1.273 83 F HN 0.121 nan 8.300 nan 0.000 0.450 84 I N 1.521 122.158 120.570 0.112 0.000 2.436 84 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 84 I C -0.855 175.356 176.117 0.156 0.000 1.010 84 I CA -0.590 60.794 61.300 0.139 0.000 1.098 84 I CB 2.027 40.033 38.000 0.009 0.000 1.266 84 I HN 0.563 nan 8.210 nan 0.000 0.434 85 E N 6.512 126.849 120.200 0.227 0.000 2.156 85 E HA 0.610 4.960 4.350 -0.000 0.000 0.279 85 E C -1.049 175.605 176.600 0.089 0.000 0.965 85 E CA -0.452 56.006 56.400 0.097 0.000 0.789 85 E CB 2.123 31.836 29.700 0.021 0.000 1.098 85 E HN 0.407 nan 8.360 nan 0.000 0.397 86 I N 3.062 123.659 120.570 0.044 0.000 2.498 86 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 86 I C -0.415 175.712 176.117 0.017 0.000 1.032 86 I CA -0.725 60.600 61.300 0.042 0.000 1.073 86 I CB 1.750 39.765 38.000 0.025 0.000 1.251 86 I HN 0.250 nan 8.210 nan 0.000 0.426 87 K N 5.282 125.693 120.400 0.019 0.000 2.270 87 K HA 0.278 4.598 4.320 -0.000 0.000 0.255 87 K C -0.657 175.954 176.600 0.018 0.000 0.936 87 K CA -0.390 55.903 56.287 0.010 0.000 0.809 87 K CB 1.063 33.563 32.500 0.000 0.000 1.131 87 K HN 0.578 nan 8.250 nan 0.000 0.427 88 D N 3.079 123.491 120.400 0.019 0.000 2.701 88 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 88 D C 0.577 176.897 176.300 0.033 0.000 1.155 88 D CA 1.797 55.813 54.000 0.027 0.000 0.649 88 D CB -1.302 39.510 40.800 0.020 0.000 1.050 88 D HN 1.060 nan 8.370 nan 0.000 0.425 89 G N -0.604 108.215 108.800 0.032 0.000 2.168 89 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 89 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 89 G C 0.248 175.160 174.900 0.020 0.000 0.997 89 G CA 0.845 45.965 45.100 0.032 0.000 0.708 89 G HN 0.574 nan 8.290 nan 0.000 0.520 90 K N -0.494 119.917 120.400 0.018 0.000 2.513 90 K HA 0.735 5.054 4.320 -0.000 0.000 0.251 90 K C -0.474 176.144 176.600 0.029 0.000 0.939 90 K CA -0.024 56.271 56.287 0.013 0.000 0.793 90 K CB 1.902 34.412 32.500 0.016 0.000 1.241 90 K HN 0.882 nan 8.250 nan 0.000 0.431 91 A N 2.510 125.342 122.820 0.021 0.000 2.606 91 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 91 A C -1.761 175.829 177.584 0.009 0.000 1.082 91 A CA -0.620 51.453 52.037 0.061 0.000 0.685 91 A CB 1.937 20.992 19.000 0.091 0.000 1.284 91 A HN 0.714 nan 8.150 nan 0.000 0.408 92 E N 0.051 120.272 120.200 0.034 0.000 2.291 92 E HA 0.570 4.920 4.350 -0.000 0.000 0.276 92 E C -1.416 175.088 176.600 -0.161 0.000 0.896 92 E CA -0.620 55.713 56.400 -0.112 0.000 0.774 92 E CB 2.050 31.704 29.700 -0.077 0.000 1.227 92 E HN 1.286 nan 8.360 nan 0.000 0.413 93 V N 0.602 120.302 119.914 -0.357 0.000 3.130 93 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 93 V C -1.303 174.613 176.094 -0.296 0.000 1.158 93 V CA -0.796 61.362 62.300 -0.237 0.000 1.029 93 V CB 1.999 33.639 31.823 -0.305 0.000 1.057 93 V HN 0.660 nan 8.190 nan 0.000 0.436 94 W N 2.180 123.488 121.300 0.013 0.000 2.619 94 W HA 0.743 5.403 4.660 -0.000 0.000 0.327 94 W C -1.171 175.533 176.519 0.308 0.000 1.027 94 W CA -0.616 56.763 57.345 0.056 0.000 1.233 94 W CB 2.198 31.480 29.460 -0.297 0.000 1.370 94 W HN 0.553 nan 8.180 nan 0.000 0.453 95 I N 4.406 125.353 120.570 0.628 0.000 2.465 95 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 95 I C -0.513 176.021 176.117 0.695 0.000 1.014 95 I CA -0.997 60.650 61.300 0.578 0.000 1.093 95 I CB 2.065 40.323 38.000 0.430 0.000 1.267 95 I HN 0.096 nan 8.210 nan 0.000 0.431 96 L N 5.048 126.599 121.223 0.547 0.000 2.346 96 L HA 0.377 4.717 4.340 -0.000 0.000 0.276 96 L C 0.181 177.202 176.870 0.251 0.000 1.006 96 L CA -0.615 54.446 54.840 0.368 0.000 0.817 96 L CB 1.760 44.044 42.059 0.374 0.000 1.272 96 L HN 0.585 nan 8.230 nan 0.000 0.421 97 Q N 2.072 121.903 119.800 0.050 0.000 2.436 97 Q HA -0.017 4.323 4.340 -0.000 0.000 0.326 97 Q C 1.126 177.192 176.000 0.111 0.000 1.079 97 Q CA 1.334 57.115 55.803 -0.037 0.000 1.049 97 Q CB 0.205 28.713 28.738 -0.383 0.000 1.047 97 Q HN 0.929 nan 8.270 nan 0.000 0.386 98 G N 2.482 111.342 108.800 0.099 0.000 2.184 98 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 98 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 98 G C -0.098 174.892 174.900 0.149 0.000 0.975 98 G CA 0.155 45.334 45.100 0.130 0.000 0.642 98 G HN 0.591 nan 8.290 nan 0.000 0.536 99 V N 1.102 121.124 119.914 0.180 0.000 2.370 99 V HA 0.336 4.455 4.120 -0.000 0.000 0.279 99 V C 1.311 177.496 176.094 0.153 0.000 1.029 99 V CA 0.039 62.458 62.300 0.198 0.000 0.870 99 V CB 1.501 33.506 31.823 0.303 0.000 0.984 99 V HN 0.436 nan 8.190 nan 0.000 0.451 100 E N 2.539 122.803 120.200 0.106 0.000 2.072 100 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 100 E C 0.851 177.449 176.600 -0.003 0.000 0.982 100 E CA 0.403 56.840 56.400 0.063 0.000 0.803 100 E CB 0.361 30.098 29.700 0.062 0.000 0.755 100 E HN 0.788 nan 8.360 nan 0.000 0.453 101 E N 1.460 121.619 120.200 -0.068 0.000 2.417 101 E HA 0.030 4.379 4.350 -0.000 0.000 0.261 101 E C -0.610 175.663 176.600 -0.545 0.000 1.000 101 E CA -0.108 56.110 56.400 -0.303 0.000 0.919 101 E CB 0.445 29.879 29.700 -0.443 0.000 0.955 101 E HN 0.049 nan 8.360 nan 0.000 0.455 102 I N 5.355 125.687 120.570 -0.397 0.000 2.342 102 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 102 I C -0.377 175.438 176.117 -0.502 0.000 1.010 102 I CA -0.433 60.657 61.300 -0.350 0.000 1.308 102 I CB 0.444 38.321 38.000 -0.204 0.000 1.400 102 I HN 0.433 nan 8.210 nan 0.000 0.488 103 F N 5.174 125.140 119.950 0.028 0.000 2.399 103 F HA 0.284 4.811 4.527 -0.000 0.000 0.334 103 F C 0.295 176.120 175.800 0.041 0.000 1.097 103 F CA -0.239 57.815 58.000 0.090 0.000 1.076 103 F CB 0.676 39.744 39.000 0.112 0.000 1.162 103 F HN 0.319 nan 8.300 nan 0.000 0.495 104 Y N -0.062 120.446 120.300 0.348 0.000 2.555 104 Y HA 0.194 4.744 4.550 -0.000 0.000 0.259 104 Y C 0.141 176.210 175.900 0.283 0.000 1.179 104 Y CA -0.316 57.979 58.100 0.326 0.000 1.230 104 Y CB 0.179 38.748 38.460 0.182 0.000 1.146 104 Y HN 0.523 nan 8.280 nan 0.000 0.526 105 E N -0.935 119.359 120.200 0.157 0.000 2.413 105 E HA 0.269 4.618 4.350 -0.000 0.000 0.277 105 E C -1.325 174.613 176.600 -1.103 0.000 0.958 105 E CA -1.313 54.842 56.400 -0.409 0.000 0.779 105 E CB 1.398 30.975 29.700 -0.204 0.000 1.278 105 E HN -0.078 nan 8.360 nan 0.000 0.456 106 K N 2.388 121.686 120.400 -1.836 0.000 2.436 106 K HA 0.146 4.466 4.320 -0.000 0.000 0.282 106 K C -1.909 174.133 176.600 -0.929 0.000 1.044 106 K CA -0.991 54.123 56.287 -1.955 0.000 1.028 106 K CB 0.060 31.707 32.500 -1.421 0.000 0.919 106 K HN 0.310 nan 8.250 nan 0.000 0.474 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 62.833 63.100 -0.445 0.000 0.800 107 P CB 0.000 31.489 31.700 -0.352 0.000 0.726