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 2j73_1_A 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 0.000 175.796 175.800 -0.007 0.000 0.967 5 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 5 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 6 T N -2.478 112.164 114.554 0.147 0.000 3.209 6 T HA 0.314 4.663 4.350 -0.002 0.000 0.295 6 T C -0.220 174.505 174.700 0.042 0.000 0.977 6 T CA -0.103 62.047 62.100 0.084 0.000 0.922 6 T CB 0.925 69.834 68.868 0.068 0.000 1.152 6 T HN 0.270 nan 8.240 nan 0.000 0.527 7 E N 0.424 120.644 120.200 0.032 0.000 2.372 7 E HA 0.527 4.877 4.350 -0.002 0.000 0.279 7 E C -1.723 174.876 176.600 -0.002 0.000 0.946 7 E CA -0.584 55.820 56.400 0.006 0.000 0.769 7 E CB 2.141 31.835 29.700 -0.009 0.000 1.230 7 E HN 0.104 nan 8.360 nan 0.000 0.442 8 T N 2.057 116.598 114.554 -0.021 0.000 2.881 8 T HA 0.468 4.817 4.350 -0.002 0.000 0.290 8 T C -1.138 173.523 174.700 -0.065 0.000 1.000 8 T CA -0.510 61.568 62.100 -0.036 0.000 0.978 8 T CB 1.739 70.582 68.868 -0.042 0.000 0.997 8 T HN 0.355 nan 8.240 nan 0.000 0.443 9 T N 3.588 118.102 114.554 -0.066 0.000 2.812 9 T HA 0.631 4.980 4.350 -0.002 0.000 0.282 9 T C -0.400 174.238 174.700 -0.102 0.000 0.990 9 T CA -0.488 61.557 62.100 -0.091 0.000 0.960 9 T CB 0.592 69.417 68.868 -0.071 0.000 0.948 9 T HN 0.421 nan 8.240 nan 0.000 0.438 10 I N 2.776 123.256 120.570 -0.149 0.000 2.436 10 I HA 0.432 4.601 4.170 -0.002 0.000 0.289 10 I C -0.453 175.549 176.117 -0.193 0.000 1.010 10 I CA -1.140 60.064 61.300 -0.160 0.000 1.098 10 I CB 1.962 39.849 38.000 -0.189 0.000 1.266 10 I HN 0.257 nan 8.210 nan 0.000 0.434 11 V N 7.229 127.023 119.914 -0.200 0.000 2.364 11 V HA 0.317 4.437 4.120 -0.002 0.000 0.272 11 V C 0.037 175.900 176.094 -0.385 0.000 1.036 11 V CA -0.562 61.565 62.300 -0.287 0.000 0.880 11 V CB 1.510 33.166 31.823 -0.278 0.000 0.991 11 V HN 0.409 nan 8.190 nan 0.000 0.460 12 V N 5.317 125.009 119.914 -0.371 0.000 2.417 12 V HA 0.461 4.580 4.120 -0.002 0.000 0.291 12 V C -0.234 175.664 176.094 -0.326 0.000 1.024 12 V CA -0.713 61.414 62.300 -0.289 0.000 0.861 12 V CB 1.349 33.097 31.823 -0.125 0.000 0.985 12 V HN 0.795 nan 8.190 nan 0.000 0.436 13 H N 4.028 122.960 119.070 -0.231 0.000 2.458 13 H HA 0.469 5.024 4.556 -0.002 0.000 0.330 13 H C -1.513 174.008 175.328 0.322 0.000 1.111 13 H CA -0.341 55.658 56.048 -0.081 0.000 1.245 13 H CB 2.278 31.675 29.762 -0.609 0.000 1.456 13 H HN 0.659 nan 8.280 nan 0.000 0.488 14 Y N 2.280 122.755 120.300 0.291 0.000 2.386 14 Y HA 0.232 4.781 4.550 -0.001 0.000 0.334 14 Y C -1.313 174.619 175.900 0.055 0.000 1.002 14 Y CA -0.984 57.233 58.100 0.195 0.000 1.068 14 Y CB 1.116 39.584 38.460 0.013 0.000 1.203 14 Y HN 0.691 nan 8.280 nan 0.000 0.443 15 H N 5.360 124.137 119.070 -0.488 0.000 2.547 15 H HA 0.650 5.205 4.556 -0.002 0.000 0.342 15 H C -1.082 173.669 175.328 -0.961 0.000 1.048 15 H CA -0.630 54.944 56.048 -0.791 0.000 1.204 15 H CB 0.905 29.894 29.762 -1.288 0.000 1.493 15 H HN 0.753 nan 8.280 nan 0.000 0.511 16 R N 4.185 123.853 120.500 -1.387 0.000 2.589 16 R HA 0.151 4.490 4.340 -0.002 0.000 0.293 16 R C 0.176 175.683 176.300 -1.321 0.000 0.963 16 R CA -0.685 54.580 56.100 -1.391 0.000 0.905 16 R CB 1.158 30.684 30.300 -1.291 0.000 1.144 16 R HN 0.742 nan 8.270 nan 0.000 0.459 17 Y N 0.484 120.466 120.300 -0.530 0.000 2.274 17 Y HA -0.226 4.324 4.550 -0.001 0.000 0.290 17 Y C 1.909 177.631 175.900 -0.297 0.000 1.145 17 Y CA 1.142 59.052 58.100 -0.316 0.000 1.203 17 Y CB 0.012 38.384 38.460 -0.147 0.000 0.984 17 Y HN 0.654 nan 8.280 nan 0.000 0.533 18 D N -1.264 118.985 120.400 -0.252 0.000 2.349 18 D HA 0.067 4.706 4.640 -0.002 0.000 0.215 18 D C 1.864 177.988 176.300 -0.293 0.000 1.016 18 D CA 0.816 54.694 54.000 -0.203 0.000 0.870 18 D CB -0.308 40.407 40.800 -0.142 0.000 0.917 18 D HN 0.309 nan 8.370 nan 0.000 0.524 19 G N 0.285 108.777 108.800 -0.513 0.000 2.168 19 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.263 19 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.263 19 G C 0.045 174.571 174.900 -0.623 0.000 0.977 19 G CA 0.373 45.153 45.100 -0.534 0.000 0.659 19 G HN 0.476 nan 8.290 nan 0.000 0.533 20 K N -0.062 119.962 120.400 -0.627 0.000 2.292 20 K HA 0.530 4.849 4.320 -0.002 0.000 0.270 20 K C 0.093 176.477 176.600 -0.360 0.000 1.062 20 K CA -0.683 55.405 56.287 -0.331 0.000 0.916 20 K CB 0.563 32.984 32.500 -0.131 0.000 1.166 20 K HN 0.279 nan 8.250 nan 0.000 0.458 21 Y N 0.106 120.449 120.300 0.072 0.000 2.458 21 Y HA 0.027 4.576 4.550 -0.001 0.000 0.256 21 Y C 0.463 176.583 175.900 0.366 0.000 1.159 21 Y CA -0.770 57.455 58.100 0.208 0.000 1.261 21 Y CB 0.255 38.715 38.460 -0.000 0.000 1.119 21 Y HN 0.590 nan 8.280 nan 0.000 0.524 22 D N 0.207 120.799 120.400 0.321 0.000 2.487 22 D HA 0.272 4.911 4.640 -0.002 0.000 0.243 22 D C 1.392 177.769 176.300 0.129 0.000 1.154 22 D CA 2.020 56.144 54.000 0.206 0.000 0.876 22 D CB 0.405 41.271 40.800 0.110 0.000 1.161 22 D HN 0.493 nan 8.370 nan 0.000 0.478 23 G N 2.676 111.530 108.800 0.090 0.000 2.284 23 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.247 23 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.247 23 G C 0.131 174.982 174.900 -0.082 0.000 1.012 23 G CA 0.054 45.115 45.100 -0.066 0.000 0.618 23 G HN 0.527 nan 8.290 nan 0.000 0.521 24 W N 3.146 124.575 121.300 0.216 0.000 2.181 24 W HA 0.543 5.202 4.660 -0.002 0.000 0.335 24 W C 0.869 177.553 176.519 0.275 0.000 1.310 24 W CA 0.565 58.075 57.345 0.275 0.000 1.226 24 W CB 0.487 30.228 29.460 0.468 0.000 1.155 24 W HN 0.551 nan 8.180 nan 0.000 0.565 25 N N 1.529 120.396 118.700 0.279 0.000 2.934 25 N HA 0.527 5.266 4.740 -0.002 0.000 0.253 25 N C -2.083 173.367 175.510 -0.100 0.000 1.466 25 N CA -0.922 52.084 53.050 -0.074 0.000 0.858 25 N CB 1.242 39.668 38.487 -0.101 0.000 1.459 25 N HN 0.368 nan 8.380 nan 0.000 0.532 26 L N 0.345 121.466 121.223 -0.170 0.000 2.325 26 L HA 0.440 4.779 4.340 -0.002 0.000 0.281 26 L C -0.718 176.237 176.870 0.142 0.000 1.004 26 L CA -0.742 54.073 54.840 -0.041 0.000 0.823 26 L CB 2.167 44.133 42.059 -0.156 0.000 1.236 26 L HN 0.489 nan 8.230 nan 0.000 0.415 27 W N 6.593 127.910 121.300 0.029 0.000 2.316 27 W HA 0.575 5.235 4.660 -0.000 0.000 0.308 27 W C -1.451 175.277 176.519 0.348 0.000 1.106 27 W CA -0.448 56.994 57.345 0.162 0.000 1.262 27 W CB 1.120 30.696 29.460 0.193 0.000 1.233 27 W HN 0.400 nan 8.180 nan 0.000 0.447 28 I N 7.554 128.160 120.570 0.059 0.000 2.498 28 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 28 I C -1.058 175.109 176.117 0.084 0.000 1.032 28 I CA -0.696 60.636 61.300 0.053 0.000 1.073 28 I CB 1.501 39.432 38.000 -0.114 0.000 1.251 28 I HN 0.414 nan 8.210 nan 0.000 0.426 29 W N 6.124 127.363 121.300 -0.101 0.000 2.915 29 W HA 0.707 5.366 4.660 -0.002 0.000 0.337 29 W C -3.224 173.303 176.519 0.014 0.000 1.102 29 W CA -2.597 54.714 57.345 -0.056 0.000 1.224 29 W CB 0.348 29.819 29.460 0.019 0.000 1.416 29 W HN 0.081 nan 8.180 nan 0.000 0.503 30 P HA -0.022 nan 4.420 nan 0.000 0.268 30 P C 0.377 177.755 177.300 0.131 0.000 1.204 30 P CA 0.058 63.198 63.100 0.067 0.000 0.768 30 P CB 1.530 33.279 31.700 0.081 0.000 0.842 31 V N 2.583 122.530 119.914 0.055 0.000 2.854 31 V HA 0.159 4.278 4.120 -0.002 0.000 0.236 31 V C 0.518 176.649 176.094 0.062 0.000 1.157 31 V CA 1.080 63.444 62.300 0.106 0.000 1.187 31 V CB -0.178 31.699 31.823 0.090 0.000 0.949 31 V HN 0.474 nan 8.190 nan 0.000 0.488 32 E N 0.688 120.902 120.200 0.024 0.000 2.292 32 E HA 0.310 4.659 4.350 -0.002 0.000 0.272 32 E C -2.262 174.342 176.600 0.006 0.000 0.881 32 E CA -1.688 54.718 56.400 0.010 0.000 0.754 32 E CB 2.950 32.644 29.700 -0.009 0.000 1.201 32 E HN 0.064 nan 8.360 nan 0.000 0.425 33 P HA 0.032 nan 4.420 nan 0.000 0.240 33 P C 0.026 177.336 177.300 0.016 0.000 1.190 33 P CA 0.362 63.465 63.100 0.005 0.000 0.781 33 P CB 0.591 32.289 31.700 -0.003 0.000 0.931 34 V N 0.801 120.731 119.914 0.027 0.000 2.525 34 V HA 0.236 4.355 4.120 -0.002 0.000 0.299 34 V C 0.335 176.466 176.094 0.062 0.000 1.034 34 V CA -0.742 61.581 62.300 0.039 0.000 0.863 34 V CB 1.735 33.577 31.823 0.032 0.000 0.999 34 V HN 0.070 nan 8.190 nan 0.000 0.423 35 S N 5.021 120.771 115.700 0.083 0.000 2.584 35 S HA 0.747 5.216 4.470 -0.002 0.000 0.273 35 S C -0.593 174.085 174.600 0.130 0.000 1.311 35 S CA -0.619 57.662 58.200 0.135 0.000 1.034 35 S CB 1.569 64.863 63.200 0.156 0.000 0.939 35 S HN 0.726 nan 8.310 nan 0.000 0.513 36 Q N 0.235 120.140 119.800 0.176 0.000 2.462 36 Q HA 0.347 4.686 4.340 -0.002 0.000 0.285 36 Q C -1.160 174.946 176.000 0.176 0.000 1.035 36 Q CA -0.843 55.043 55.803 0.139 0.000 0.799 36 Q CB 2.074 30.875 28.738 0.104 0.000 1.452 36 Q HN 0.865 nan 8.270 nan 0.000 0.404 37 E N 0.206 120.476 120.200 0.117 0.000 2.422 37 E HA 0.244 4.593 4.350 -0.002 0.000 0.260 37 E C -0.176 176.480 176.600 0.093 0.000 1.108 37 E CA 0.467 56.934 56.400 0.112 0.000 0.943 37 E CB 0.524 30.289 29.700 0.108 0.000 0.961 37 E HN 0.676 nan 8.360 nan 0.000 0.443 38 G N 2.175 111.003 108.800 0.046 0.000 2.547 38 G HA2 0.444 4.403 3.960 -0.002 0.000 0.291 38 G HA3 0.444 4.403 3.960 -0.002 0.000 0.291 38 G C -0.722 173.647 174.900 -0.885 0.000 1.211 38 G CA -0.486 44.377 45.100 -0.395 0.000 0.950 38 G HN 0.407 nan 8.290 nan 0.000 0.504 39 K N -1.131 118.561 120.400 -1.179 0.000 2.509 39 K HA 0.610 4.929 4.320 -0.002 0.000 0.266 39 K C -0.797 175.199 176.600 -1.007 0.000 0.987 39 K CA -0.776 54.891 56.287 -1.034 0.000 0.868 39 K CB 2.486 34.620 32.500 -0.609 0.000 1.421 39 K HN 0.627 nan 8.250 nan 0.000 0.444 40 A N 1.242 123.700 122.820 -0.603 0.000 2.301 40 A HA 0.672 4.991 4.320 -0.002 0.000 0.312 40 A C -1.410 175.783 177.584 -0.651 0.000 1.182 40 A CA -0.276 51.571 52.037 -0.316 0.000 0.826 40 A CB 0.138 19.095 19.000 -0.072 0.000 1.134 40 A HN 0.556 nan 8.150 nan 0.000 0.501 41 Y N 0.955 121.154 120.300 -0.169 0.000 2.425 41 Y HA 0.429 4.977 4.550 -0.002 0.000 0.344 41 Y C 0.230 175.968 175.900 -0.270 0.000 0.969 41 Y CA -0.748 57.232 58.100 -0.200 0.000 1.052 41 Y CB 1.893 40.224 38.460 -0.216 0.000 1.215 41 Y HN 0.578 nan 8.280 nan 0.000 0.451 42 Q N 1.958 121.698 119.800 -0.099 0.000 2.214 42 Q HA 0.368 4.707 4.340 -0.002 0.000 0.251 42 Q C -0.980 174.901 176.000 -0.199 0.000 0.936 42 Q CA -0.849 54.860 55.803 -0.156 0.000 0.894 42 Q CB 1.441 30.151 28.738 -0.045 0.000 1.252 42 Q HN 0.556 nan 8.270 nan 0.000 0.448 43 F N 0.870 120.843 119.950 0.039 0.000 2.529 43 F HA 0.031 4.557 4.527 -0.001 0.000 0.365 43 F C 1.694 177.493 175.800 -0.001 0.000 1.102 43 F CA 0.398 58.404 58.000 0.009 0.000 1.271 43 F CB 0.462 39.472 39.000 0.016 0.000 1.120 43 F HN 0.537 nan 8.300 nan 0.000 0.579 44 T N -1.461 113.192 114.554 0.165 0.000 2.959 44 T HA 0.546 4.896 4.350 -0.002 0.000 0.254 44 T C 0.596 175.331 174.700 0.059 0.000 1.003 44 T CA 0.243 62.389 62.100 0.076 0.000 0.950 44 T CB 0.152 69.038 68.868 0.029 0.000 1.090 44 T HN 0.785 nan 8.240 nan 0.000 0.503 45 G N -0.344 108.493 108.800 0.061 0.000 2.682 45 G HA2 0.633 4.592 3.960 -0.002 0.000 0.303 45 G HA3 0.633 4.592 3.960 -0.002 0.000 0.303 45 G C -2.199 172.694 174.900 -0.012 0.000 1.341 45 G CA -0.689 44.424 45.100 0.022 0.000 0.784 45 G HN 0.263 nan 8.290 nan 0.000 0.497 46 E N -0.926 119.268 120.200 -0.010 0.000 2.412 46 E HA 0.506 4.855 4.350 -0.002 0.000 0.279 46 E C -1.670 174.950 176.600 0.033 0.000 0.984 46 E CA -0.648 55.733 56.400 -0.032 0.000 0.788 46 E CB 2.646 32.316 29.700 -0.049 0.000 1.277 46 E HN 0.679 nan 8.360 nan 0.000 0.455 47 D N 0.180 120.620 120.400 0.067 0.000 2.921 47 D HA 0.093 4.732 4.640 -0.002 0.000 0.329 47 D C 0.329 176.705 176.300 0.127 0.000 1.293 47 D CA -0.362 53.706 54.000 0.114 0.000 0.964 47 D CB -0.215 40.688 40.800 0.172 0.000 1.435 47 D HN 0.418 nan 8.370 nan 0.000 0.548 48 D N -0.768 119.716 120.400 0.141 0.000 2.350 48 D HA -0.109 4.530 4.640 -0.002 0.000 0.216 48 D C 1.288 177.707 176.300 0.198 0.000 0.968 48 D CA 0.511 54.591 54.000 0.133 0.000 0.894 48 D CB -0.439 40.419 40.800 0.097 0.000 0.909 48 D HN 0.304 nan 8.370 nan 0.000 0.520 49 F N 0.707 120.708 119.950 0.086 0.000 2.473 49 F HA 0.339 4.865 4.527 -0.001 0.000 0.294 49 F C 1.310 177.235 175.800 0.209 0.000 1.103 49 F CA 1.078 59.150 58.000 0.121 0.000 1.442 49 F CB 0.681 39.773 39.000 0.153 0.000 1.097 49 F HN 0.202 nan 8.300 nan 0.000 0.547 50 G N 0.217 109.119 108.800 0.171 0.000 2.366 50 G HA2 0.059 4.018 3.960 -0.002 0.000 0.190 50 G HA3 0.059 4.018 3.960 -0.002 0.000 0.190 50 G C -1.287 173.395 174.900 -0.364 0.000 1.299 50 G CA -0.921 44.070 45.100 -0.181 0.000 1.056 50 G HN -0.057 nan 8.290 nan 0.000 0.468 51 K N -0.139 119.775 120.400 -0.809 0.000 2.098 51 K HA 0.717 5.036 4.320 -0.002 0.000 0.257 51 K C -0.378 176.054 176.600 -0.280 0.000 0.999 51 K CA -0.385 55.483 56.287 -0.700 0.000 0.924 51 K CB 1.742 33.424 32.500 -1.363 0.000 1.028 51 K HN 0.524 nan 8.250 nan 0.000 0.466 52 V N 0.687 120.552 119.914 -0.081 0.000 2.588 52 V HA 0.549 4.668 4.120 -0.002 0.000 0.304 52 V C -0.624 175.579 176.094 0.181 0.000 1.042 52 V CA -1.151 61.131 62.300 -0.029 0.000 0.877 52 V CB 1.731 33.484 31.823 -0.117 0.000 0.996 52 V HN 0.831 nan 8.190 nan 0.000 0.425 53 A N 3.944 126.834 122.820 0.116 0.000 2.318 53 A HA 0.831 5.150 4.320 -0.002 0.000 0.317 53 A C -0.802 176.704 177.584 -0.130 0.000 1.159 53 A CA -0.561 51.471 52.037 -0.008 0.000 0.799 53 A CB 1.558 20.455 19.000 -0.171 0.000 1.194 53 A HN 0.702 nan 8.150 nan 0.000 0.479 54 V N 3.677 123.527 119.914 -0.107 0.000 2.333 54 V HA 0.317 4.436 4.120 -0.002 0.000 0.274 54 V C -0.236 175.779 176.094 -0.132 0.000 1.028 54 V CA -0.345 61.881 62.300 -0.124 0.000 0.851 54 V CB 1.016 32.788 31.823 -0.085 0.000 1.000 54 V HN 0.599 nan 8.190 nan 0.000 0.456 55 V N 6.269 126.061 119.914 -0.203 0.000 2.370 55 V HA 0.456 4.575 4.120 -0.002 0.000 0.283 55 V C 0.081 176.025 176.094 -0.251 0.000 1.023 55 V CA -0.807 61.306 62.300 -0.312 0.000 0.857 55 V CB 1.542 33.044 31.823 -0.536 0.000 0.985 55 V HN 0.769 nan 8.190 nan 0.000 0.443 56 K N 5.669 125.967 120.400 -0.171 0.000 2.323 56 K HA 0.739 5.058 4.320 -0.002 0.000 0.259 56 K C -1.529 175.024 176.600 -0.078 0.000 0.947 56 K CA -0.696 55.530 56.287 -0.102 0.000 0.819 56 K CB 2.350 34.822 32.500 -0.046 0.000 1.109 56 K HN 0.405 nan 8.250 nan 0.000 0.429 57 L N 4.125 125.301 121.223 -0.078 0.000 2.362 57 L HA 0.368 4.707 4.340 -0.002 0.000 0.275 57 L C -2.011 174.850 176.870 -0.015 0.000 0.998 57 L CA -1.681 53.135 54.840 -0.040 0.000 0.820 57 L CB 1.880 43.896 42.059 -0.071 0.000 1.270 57 L HN 0.449 nan 8.230 nan 0.000 0.415 58 P HA 0.198 nan 4.420 nan 0.000 0.235 58 P C -0.803 176.506 177.300 0.015 0.000 1.725 58 P CA 0.068 63.173 63.100 0.010 0.000 0.894 58 P CB 0.192 31.901 31.700 0.014 0.000 1.704 59 M N -0.487 119.121 119.600 0.013 0.000 2.622 59 M HA 0.324 4.803 4.480 -0.002 0.000 0.276 59 M C -0.673 175.641 176.300 0.023 0.000 1.265 59 M CA -0.641 54.671 55.300 0.021 0.000 0.850 59 M CB 1.483 34.093 32.600 0.017 0.000 1.720 59 M HN -0.335 nan 8.290 nan 0.000 0.465 60 D N 1.859 122.281 120.400 0.036 0.000 2.380 60 D HA 0.528 5.167 4.640 -0.002 0.000 0.230 60 D C -1.572 174.741 176.300 0.023 0.000 1.154 60 D CA 0.100 54.127 54.000 0.045 0.000 0.859 60 D CB 0.292 41.140 40.800 0.080 0.000 1.045 60 D HN 0.503 nan 8.370 nan 0.000 0.495 61 L N 2.614 123.843 121.223 0.010 0.000 2.334 61 L HA 0.382 4.721 4.340 -0.002 0.000 0.276 61 L C 1.644 178.514 176.870 -0.001 0.000 1.014 61 L CA -0.542 54.297 54.840 -0.002 0.000 0.815 61 L CB 2.142 44.190 42.059 -0.019 0.000 1.268 61 L HN 0.416 nan 8.230 nan 0.000 0.428 62 T N -1.857 112.695 114.554 -0.003 0.000 3.014 62 T HA 0.157 4.506 4.350 -0.002 0.000 0.250 62 T C 0.355 175.053 174.700 -0.004 0.000 1.060 62 T CA -0.017 62.081 62.100 -0.003 0.000 1.040 62 T CB 0.316 69.180 68.868 -0.007 0.000 0.971 62 T HN 0.438 nan 8.240 nan 0.000 0.497 63 K N 1.112 121.507 120.400 -0.009 0.000 2.543 63 K HA 0.562 4.881 4.320 -0.002 0.000 0.255 63 K C -1.533 175.048 176.600 -0.031 0.000 0.934 63 K CA -0.822 55.463 56.287 -0.004 0.000 0.810 63 K CB 2.577 35.071 32.500 -0.009 0.000 1.315 63 K HN 0.133 nan 8.250 nan 0.000 0.433 64 V N -0.121 119.754 119.914 -0.066 0.000 3.001 64 V HA 0.891 5.010 4.120 -0.002 0.000 0.314 64 V C 0.059 175.926 176.094 -0.378 0.000 1.099 64 V CA -0.668 61.500 62.300 -0.219 0.000 0.989 64 V CB 1.653 33.331 31.823 -0.242 0.000 1.040 64 V HN 0.781 nan 8.190 nan 0.000 0.434 65 G N 1.132 109.288 108.800 -1.073 0.000 2.448 65 G HA2 0.695 4.654 3.960 -0.002 0.000 0.285 65 G HA3 0.695 4.654 3.960 -0.002 0.000 0.285 65 G C -1.048 173.018 174.900 -1.390 0.000 1.176 65 G CA -0.572 43.344 45.100 -1.974 0.000 0.852 65 G HN 1.230 nan 8.290 nan 0.000 0.530 66 I N 0.282 120.329 120.570 -0.872 0.000 2.692 66 I HA 0.599 4.768 4.170 -0.002 0.000 0.293 66 I C -1.373 174.814 176.117 0.116 0.000 1.200 66 I CA -1.075 60.108 61.300 -0.194 0.000 1.036 66 I CB 1.976 39.866 38.000 -0.184 0.000 1.258 66 I HN 0.369 nan 8.210 nan 0.000 0.421 67 I N 7.062 127.862 120.570 0.383 0.000 2.582 67 I HA 0.390 4.560 4.170 -0.002 0.000 0.292 67 I C -0.796 175.486 176.117 0.274 0.000 1.066 67 I CA -0.987 60.533 61.300 0.367 0.000 1.053 67 I CB 2.153 40.488 38.000 0.559 0.000 1.241 67 I HN 0.134 nan 8.210 nan 0.000 0.421 68 V N 6.333 126.356 119.914 0.182 0.000 2.432 68 V HA 0.477 4.596 4.120 -0.002 0.000 0.271 68 V C 0.125 176.411 176.094 0.320 0.000 1.046 68 V CA -0.342 62.035 62.300 0.129 0.000 0.945 68 V CB 0.810 32.575 31.823 -0.098 0.000 0.992 68 V HN 0.823 nan 8.190 nan 0.000 0.471 69 R N 4.216 124.894 120.500 0.297 0.000 2.795 69 R HA 0.802 5.141 4.340 -0.002 0.000 0.275 69 R C -1.612 174.661 176.300 -0.044 0.000 0.981 69 R CA -1.071 55.126 56.100 0.161 0.000 0.917 69 R CB 1.853 31.994 30.300 -0.264 0.000 1.202 69 R HN 0.469 nan 8.270 nan 0.000 0.469 70 L N 3.314 124.265 121.223 -0.454 0.000 2.265 70 L HA 0.369 4.708 4.340 -0.002 0.000 0.289 70 L C -0.236 176.348 176.870 -0.478 0.000 1.033 70 L CA 0.224 54.522 54.840 -0.904 0.000 0.814 70 L CB 0.394 41.647 42.059 -1.344 0.000 1.203 70 L HN 0.904 nan 8.230 nan 0.000 0.423 71 N N 3.160 121.627 118.700 -0.388 0.000 1.161 71 N HA -0.316 4.423 4.740 -0.002 0.000 0.111 71 N C -0.245 175.070 175.510 -0.325 0.000 0.779 71 N CA 1.664 54.550 53.050 -0.272 0.000 0.845 71 N CB -0.356 38.002 38.487 -0.215 0.000 1.034 71 N HN 0.698 nan 8.380 nan 0.000 0.629 72 E N 1.054 121.098 120.200 -0.261 0.000 2.028 72 E HA 0.246 4.595 4.350 -0.002 0.000 0.275 72 E C -0.538 175.950 176.600 -0.187 0.000 1.171 72 E CA -0.029 56.181 56.400 -0.317 0.000 1.186 72 E CB -0.904 28.703 29.700 -0.155 0.000 1.256 72 E HN 0.503 nan 8.360 nan 0.000 0.474 73 W N 0.096 121.298 121.300 -0.164 0.000 4.435 73 W HA -0.339 4.319 4.660 -0.002 0.000 0.351 73 W C 0.990 177.429 176.519 -0.134 0.000 1.319 73 W CA -0.042 57.205 57.345 -0.164 0.000 0.791 73 W CB -1.928 27.410 29.460 -0.204 0.000 2.419 73 W HN 0.502 nan 8.180 nan 0.000 1.406 74 Q N -0.133 119.663 119.800 -0.006 0.000 2.170 74 Q HA 0.123 4.462 4.340 -0.002 0.000 0.203 74 Q C 1.213 177.214 176.000 0.002 0.000 0.976 74 Q CA 1.423 57.208 55.803 -0.030 0.000 0.858 74 Q CB 0.044 28.712 28.738 -0.116 0.000 0.907 74 Q HN 0.371 nan 8.270 nan 0.000 0.433 75 A N -0.007 122.820 122.820 0.010 0.000 2.610 75 A HA 0.580 4.899 4.320 -0.002 0.000 0.291 75 A C -1.544 176.169 177.584 0.215 0.000 1.086 75 A CA -0.813 51.285 52.037 0.102 0.000 0.677 75 A CB 1.470 20.536 19.000 0.109 0.000 1.278 75 A HN -0.027 nan 8.150 nan 0.000 0.414 76 K N 0.605 121.180 120.400 0.291 0.000 2.259 76 K HA 0.495 4.814 4.320 -0.002 0.000 0.249 76 K C -1.633 175.197 176.600 0.383 0.000 0.942 76 K CA -0.715 55.791 56.287 0.364 0.000 0.816 76 K CB 2.097 34.762 32.500 0.276 0.000 1.155 76 K HN 0.630 nan 8.250 nan 0.000 0.428 77 D N 2.430 123.061 120.400 0.385 0.000 2.473 77 D HA 0.210 4.849 4.640 -0.002 0.000 0.226 77 D C -0.866 175.537 176.300 0.172 0.000 1.089 77 D CA -0.443 53.689 54.000 0.219 0.000 0.883 77 D CB 0.249 41.063 40.800 0.023 0.000 1.029 77 D HN 0.294 nan 8.370 nan 0.000 0.517 78 V N 2.855 122.866 119.914 0.160 0.000 3.344 78 V HA -0.152 3.967 4.120 -0.002 0.000 0.473 78 V C 1.280 177.459 176.094 0.142 0.000 0.682 78 V CA 0.336 62.718 62.300 0.137 0.000 2.007 78 V CB -1.681 30.216 31.823 0.123 0.000 2.460 78 V HN 0.684 nan 8.190 nan 0.000 0.499 79 A N 4.326 127.219 122.820 0.121 0.000 2.072 79 A HA 0.123 4.442 4.320 -0.002 0.000 0.216 79 A C 1.048 178.684 177.584 0.088 0.000 1.156 79 A CA 1.360 53.460 52.037 0.105 0.000 0.701 79 A CB 0.030 19.076 19.000 0.077 0.000 0.816 79 A HN 1.011 nan 8.150 nan 0.000 0.458 80 K N 0.759 121.214 120.400 0.092 0.000 2.154 80 K HA 0.253 4.572 4.320 -0.002 0.000 0.264 80 K C -1.435 175.231 176.600 0.110 0.000 1.008 80 K CA -0.713 55.630 56.287 0.094 0.000 0.937 80 K CB 0.513 33.072 32.500 0.098 0.000 1.002 80 K HN -0.059 nan 8.250 nan 0.000 0.469 81 D N 1.683 122.163 120.400 0.134 0.000 2.455 81 D HA 0.108 4.747 4.640 -0.002 0.000 0.241 81 D C -0.073 176.171 176.300 -0.094 0.000 1.138 81 D CA 0.363 54.436 54.000 0.122 0.000 0.877 81 D CB 0.629 41.587 40.800 0.264 0.000 1.187 81 D HN 0.378 nan 8.370 nan 0.000 0.451 82 R N 1.029 121.305 120.500 -0.374 0.000 2.905 82 R HA 0.695 5.034 4.340 -0.002 0.000 0.260 82 R C -0.817 174.871 176.300 -1.020 0.000 1.086 82 R CA -0.851 54.996 56.100 -0.421 0.000 0.978 82 R CB 1.401 31.626 30.300 -0.124 0.000 1.215 82 R HN 0.265 nan 8.270 nan 0.000 0.480 83 F N 0.230 120.146 119.950 -0.057 0.000 2.599 83 F HA 0.561 5.087 4.527 -0.002 0.000 0.311 83 F C -0.357 175.411 175.800 -0.054 0.000 1.076 83 F CA -0.781 57.150 58.000 -0.116 0.000 0.937 83 F CB 1.644 40.598 39.000 -0.077 0.000 1.282 83 F HN 0.109 nan 8.300 nan 0.000 0.460 84 I N 1.321 121.947 120.570 0.093 0.000 2.436 84 I HA 0.320 4.489 4.170 -0.002 0.000 0.289 84 I C -0.751 175.454 176.117 0.147 0.000 1.010 84 I CA -0.592 60.782 61.300 0.125 0.000 1.098 84 I CB 2.080 40.077 38.000 -0.004 0.000 1.266 84 I HN 0.593 nan 8.210 nan 0.000 0.434 85 E N 6.454 126.784 120.200 0.218 0.000 2.197 85 E HA 0.622 4.971 4.350 -0.002 0.000 0.281 85 E C -1.273 175.381 176.600 0.091 0.000 0.995 85 E CA -0.527 55.929 56.400 0.093 0.000 0.808 85 E CB 1.403 31.110 29.700 0.012 0.000 1.093 85 E HN 0.428 nan 8.360 nan 0.000 0.394 86 I N 3.909 124.504 120.570 0.042 0.000 2.498 86 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 86 I C -0.452 175.675 176.117 0.017 0.000 1.032 86 I CA -0.746 60.577 61.300 0.039 0.000 1.073 86 I CB 1.890 39.902 38.000 0.020 0.000 1.251 86 I HN 0.309 nan 8.210 nan 0.000 0.426 87 K N 5.242 125.654 120.400 0.020 0.000 2.206 87 K HA 0.286 4.606 4.320 -0.002 0.000 0.264 87 K C -0.669 175.947 176.600 0.027 0.000 0.967 87 K CA -0.299 55.997 56.287 0.016 0.000 0.844 87 K CB 0.826 33.331 32.500 0.008 0.000 1.099 87 K HN 0.596 nan 8.250 nan 0.000 0.441 88 D N 3.233 123.655 120.400 0.037 0.000 2.837 88 D HA -0.181 4.458 4.640 -0.002 0.000 0.230 88 D C 0.559 176.882 176.300 0.037 0.000 1.152 88 D CA 1.728 55.758 54.000 0.050 0.000 0.736 88 D CB -1.353 39.472 40.800 0.042 0.000 1.084 88 D HN 1.063 nan 8.370 nan 0.000 0.429 89 G N -0.677 108.142 108.800 0.033 0.000 2.153 89 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.252 89 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.252 89 G C 0.170 175.068 174.900 -0.002 0.000 0.994 89 G CA 0.834 45.944 45.100 0.017 0.000 0.698 89 G HN 0.516 nan 8.290 nan 0.000 0.521 90 K N -0.545 119.858 120.400 0.004 0.000 2.501 90 K HA 0.759 5.078 4.320 -0.002 0.000 0.252 90 K C -0.289 176.322 176.600 0.018 0.000 0.934 90 K CA -0.079 56.207 56.287 -0.002 0.000 0.797 90 K CB 2.341 34.842 32.500 0.002 0.000 1.270 90 K HN 0.816 nan 8.250 nan 0.000 0.431 91 A N 1.928 124.753 122.820 0.008 0.000 2.594 91 A HA 0.696 5.015 4.320 -0.002 0.000 0.291 91 A C -1.715 175.868 177.584 -0.002 0.000 1.105 91 A CA -0.608 51.459 52.037 0.051 0.000 0.694 91 A CB 1.981 21.033 19.000 0.087 0.000 1.291 91 A HN 0.739 nan 8.150 nan 0.000 0.410 92 E N -0.067 120.149 120.200 0.028 0.000 2.291 92 E HA 0.566 4.915 4.350 -0.002 0.000 0.276 92 E C -1.444 175.065 176.600 -0.152 0.000 0.896 92 E CA -0.618 55.715 56.400 -0.111 0.000 0.774 92 E CB 2.029 31.686 29.700 -0.070 0.000 1.227 92 E HN 1.210 nan 8.360 nan 0.000 0.413 93 V N 0.546 120.252 119.914 -0.346 0.000 3.130 93 V HA 0.716 4.835 4.120 -0.002 0.000 0.310 93 V C -1.219 174.691 176.094 -0.308 0.000 1.158 93 V CA -0.844 61.312 62.300 -0.241 0.000 1.029 93 V CB 1.950 33.579 31.823 -0.322 0.000 1.057 93 V HN 0.649 nan 8.190 nan 0.000 0.436 94 W N 1.980 123.295 121.300 0.025 0.000 2.683 94 W HA 0.757 5.416 4.660 -0.001 0.000 0.329 94 W C -1.141 175.558 176.519 0.299 0.000 1.037 94 W CA -0.647 56.751 57.345 0.088 0.000 1.232 94 W CB 2.236 31.550 29.460 -0.242 0.000 1.390 94 W HN 0.542 nan 8.180 nan 0.000 0.465 95 I N 4.309 125.234 120.570 0.592 0.000 2.436 95 I HA 0.351 4.520 4.170 -0.002 0.000 0.289 95 I C -0.411 176.083 176.117 0.629 0.000 1.010 95 I CA -0.894 60.725 61.300 0.533 0.000 1.098 95 I CB 1.899 40.121 38.000 0.371 0.000 1.266 95 I HN 0.094 nan 8.210 nan 0.000 0.434 96 L N 5.309 126.838 121.223 0.511 0.000 2.325 96 L HA 0.376 4.715 4.340 -0.002 0.000 0.278 96 L C 0.319 177.310 176.870 0.200 0.000 1.023 96 L CA -0.593 54.432 54.840 0.310 0.000 0.811 96 L CB 1.555 43.834 42.059 0.366 0.000 1.249 96 L HN 0.594 nan 8.230 nan 0.000 0.431 97 Q N 2.015 121.757 119.800 -0.097 0.000 2.320 97 Q HA 0.024 4.363 4.340 -0.002 0.000 0.311 97 Q C 1.084 177.173 176.000 0.148 0.000 1.083 97 Q CA 1.155 56.893 55.803 -0.110 0.000 1.001 97 Q CB 0.289 28.675 28.738 -0.587 0.000 1.074 97 Q HN 0.910 nan 8.270 nan 0.000 0.379 98 G N 2.573 111.472 108.800 0.164 0.000 2.189 98 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.267 98 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.267 98 G C -0.111 174.905 174.900 0.194 0.000 0.975 98 G CA 0.189 45.400 45.100 0.186 0.000 0.644 98 G HN 0.580 nan 8.290 nan 0.000 0.537 99 V N 0.855 120.903 119.914 0.223 0.000 2.370 99 V HA 0.319 4.438 4.120 -0.002 0.000 0.279 99 V C 1.345 177.540 176.094 0.169 0.000 1.029 99 V CA 0.032 62.469 62.300 0.229 0.000 0.870 99 V CB 1.498 33.523 31.823 0.336 0.000 0.984 99 V HN 0.436 nan 8.190 nan 0.000 0.451 100 E N 2.518 122.790 120.200 0.120 0.000 2.072 100 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 100 E C 0.910 177.512 176.600 0.002 0.000 0.985 100 E CA 0.518 56.961 56.400 0.073 0.000 0.801 100 E CB 0.339 30.082 29.700 0.071 0.000 0.750 100 E HN 0.792 nan 8.360 nan 0.000 0.452 101 E N 1.304 121.463 120.200 -0.069 0.000 2.376 101 E HA 0.035 4.384 4.350 -0.002 0.000 0.266 101 E C -0.661 175.628 176.600 -0.519 0.000 1.009 101 E CA -0.112 56.106 56.400 -0.303 0.000 0.902 101 E CB 0.468 29.890 29.700 -0.464 0.000 0.972 101 E HN 0.042 nan 8.360 nan 0.000 0.439 102 I N 5.373 125.714 120.570 -0.383 0.000 2.342 102 I HA 0.155 4.324 4.170 -0.002 0.000 0.291 102 I C -0.440 175.403 176.117 -0.457 0.000 1.010 102 I CA -0.461 60.647 61.300 -0.320 0.000 1.308 102 I CB 0.436 38.324 38.000 -0.186 0.000 1.400 102 I HN 0.431 nan 8.210 nan 0.000 0.488 103 F N 5.162 125.134 119.950 0.036 0.000 2.399 103 F HA 0.283 4.809 4.527 -0.001 0.000 0.334 103 F C 0.365 176.187 175.800 0.036 0.000 1.097 103 F CA -0.242 57.811 58.000 0.089 0.000 1.076 103 F CB 0.642 39.714 39.000 0.120 0.000 1.162 103 F HN 0.327 nan 8.300 nan 0.000 0.495 104 Y N -0.146 120.369 120.300 0.360 0.000 2.485 104 Y HA 0.177 4.726 4.550 -0.002 0.000 0.260 104 Y C 0.189 176.271 175.900 0.304 0.000 1.173 104 Y CA -0.292 58.007 58.100 0.332 0.000 1.252 104 Y CB 0.131 38.702 38.460 0.185 0.000 1.123 104 Y HN 0.516 nan 8.280 nan 0.000 0.524 105 E N -0.861 119.443 120.200 0.173 0.000 2.390 105 E HA 0.275 4.624 4.350 -0.002 0.000 0.277 105 E C -1.325 174.671 176.600 -1.006 0.000 0.939 105 E CA -1.299 54.875 56.400 -0.377 0.000 0.769 105 E CB 1.463 31.047 29.700 -0.193 0.000 1.251 105 E HN -0.092 nan 8.360 nan 0.000 0.450 106 K N 2.475 121.790 120.400 -1.808 0.000 2.416 106 K HA 0.167 4.486 4.320 -0.002 0.000 0.283 106 K C -1.920 174.130 176.600 -0.917 0.000 1.037 106 K CA -1.041 54.070 56.287 -1.960 0.000 0.995 106 K CB 0.121 31.669 32.500 -1.587 0.000 0.938 106 K HN 0.330 nan 8.250 nan 0.000 0.475 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 62.831 63.100 -0.448 0.000 0.800 107 P CB 0.000 31.466 31.700 -0.390 0.000 0.726