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 2vkr_1_F DATA FIRST_RESID 1 DATA SEQUENCE GIDPNYRTSR QVVGEHQGHK VYGPVDPPKV LGIHGTIVGV DFDLCIADGS DATA SEQUENCE CITACPVNVF QWYDTPGHPA SEKKADPINE QACIFCMACV NVCPVAAIDV DATA SEQUENCE KPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 I N 0.773 121.353 120.570 0.018 0.000 2.710 2 I HA 0.172 4.341 4.170 -0.002 0.000 0.286 2 I C 0.024 176.160 176.117 0.031 0.000 1.181 2 I CA -0.264 61.037 61.300 0.002 0.000 1.430 2 I CB 0.802 38.787 38.000 -0.026 0.000 1.367 2 I HN 0.216 nan 8.210 nan 0.000 0.577 3 D N 10.052 130.474 120.400 0.037 0.000 2.412 3 D HA 0.055 4.694 4.640 -0.002 0.000 0.257 3 D C -1.591 174.803 176.300 0.156 0.000 1.217 3 D CA -1.945 52.104 54.000 0.083 0.000 0.897 3 D CB 1.084 41.937 40.800 0.089 0.000 1.132 3 D HN 0.316 nan 8.370 nan 0.000 0.493 4 P HA -0.050 nan 4.420 nan 0.000 0.229 4 P C 0.245 177.568 177.300 0.038 0.000 1.160 4 P CA 0.574 63.729 63.100 0.092 0.000 0.777 4 P CB 0.415 32.140 31.700 0.042 0.000 0.814 5 N N -0.691 118.029 118.700 0.032 0.000 2.238 5 N HA 0.022 4.761 4.740 -0.002 0.000 0.222 5 N C 1.389 176.857 175.510 -0.069 0.000 1.133 5 N CA -0.178 52.846 53.050 -0.044 0.000 0.854 5 N CB -0.020 38.458 38.487 -0.015 0.000 1.041 5 N HN 0.283 nan 8.380 nan 0.000 0.510 6 Y N 1.127 121.367 120.300 -0.101 0.000 2.207 6 Y HA -0.050 4.499 4.550 -0.002 0.000 0.287 6 Y C 2.124 177.914 175.900 -0.184 0.000 1.156 6 Y CA 0.991 59.009 58.100 -0.137 0.000 1.182 6 Y CB -0.495 37.842 38.460 -0.206 0.000 0.979 6 Y HN -0.162 nan 8.280 nan 0.000 0.521 7 R N -0.315 119.570 120.500 -1.025 0.000 2.105 7 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 7 R C 2.202 178.391 176.300 -0.186 0.000 1.135 7 R CA 1.773 57.420 56.100 -0.754 0.000 0.967 7 R CB -0.509 29.336 30.300 -0.758 0.000 0.861 7 R HN 0.463 nan 8.270 nan 0.000 0.442 8 T N -1.062 113.398 114.554 -0.156 0.000 3.069 8 T HA 0.064 4.413 4.350 -0.002 0.000 0.252 8 T C 1.353 176.051 174.700 -0.003 0.000 1.053 8 T CA 0.651 62.720 62.100 -0.051 0.000 0.964 8 T CB 0.196 69.026 68.868 -0.062 0.000 1.005 8 T HN 0.320 nan 8.240 nan 0.000 0.532 9 S N -0.311 115.398 115.700 0.014 0.000 2.520 9 S HA 0.428 4.897 4.470 -0.002 0.000 0.219 9 S C 0.776 175.429 174.600 0.088 0.000 1.028 9 S CA -0.690 57.537 58.200 0.044 0.000 0.921 9 S CB 0.309 63.533 63.200 0.039 0.000 0.844 9 S HN 0.251 nan 8.310 nan 0.000 0.495 10 R N 2.276 122.867 120.500 0.151 0.000 2.732 10 R HA 0.369 4.707 4.340 -0.002 0.000 0.278 10 R C -0.482 175.940 176.300 0.203 0.000 0.976 10 R CA -0.599 55.620 56.100 0.198 0.000 0.963 10 R CB 0.823 31.291 30.300 0.281 0.000 1.150 10 R HN 0.461 nan 8.270 nan 0.000 0.478 11 Q N 1.208 121.085 119.800 0.128 0.000 2.293 11 Q HA 0.148 4.486 4.340 -0.002 0.000 0.263 11 Q C -0.227 175.779 176.000 0.009 0.000 1.002 11 Q CA -0.214 55.626 55.803 0.061 0.000 0.910 11 Q CB 0.866 29.626 28.738 0.036 0.000 1.185 11 Q HN 0.228 nan 8.270 nan 0.000 0.401 12 V N 4.616 124.479 119.914 -0.084 0.000 2.415 12 V HA -0.034 4.085 4.120 -0.002 0.000 0.267 12 V C 1.375 177.368 176.094 -0.168 0.000 1.042 12 V CA 0.049 62.187 62.300 -0.270 0.000 1.000 12 V CB 0.641 32.255 31.823 -0.350 0.000 1.015 12 V HN 0.783 nan 8.190 nan 0.000 0.478 13 V N 2.365 122.185 119.914 -0.157 0.000 3.590 13 V HA 0.714 4.832 4.120 -0.002 0.000 0.265 13 V C 0.800 176.833 176.094 -0.101 0.000 1.239 13 V CA 0.890 63.134 62.300 -0.092 0.000 1.117 13 V CB -0.256 31.537 31.823 -0.051 0.000 0.818 13 V HN 0.956 nan 8.190 nan 0.000 0.451 14 G N -0.491 108.220 108.800 -0.149 0.000 2.320 14 G HA2 0.418 4.377 3.960 -0.002 0.000 0.296 14 G HA3 0.418 4.377 3.960 -0.002 0.000 0.296 14 G C -2.043 172.758 174.900 -0.164 0.000 1.306 14 G CA -0.330 44.694 45.100 -0.127 0.000 0.836 14 G HN 0.187 nan 8.290 nan 0.000 0.517 15 E N -0.393 119.728 120.200 -0.132 0.000 2.227 15 E HA 0.500 4.848 4.350 -0.002 0.000 0.268 15 E C -1.504 175.015 176.600 -0.135 0.000 0.907 15 E CA -0.695 55.611 56.400 -0.157 0.000 0.786 15 E CB 1.813 31.434 29.700 -0.130 0.000 1.191 15 E HN 0.612 nan 8.360 nan 0.000 0.411 16 H N 4.391 123.197 119.070 -0.441 0.000 3.013 16 H HA 0.070 4.625 4.556 -0.002 0.000 0.326 16 H C -0.587 174.238 175.328 -0.838 0.000 0.973 16 H CA -0.479 55.255 56.048 -0.522 0.000 1.369 16 H CB 0.659 30.163 29.762 -0.430 0.000 1.598 16 H HN 0.520 nan 8.280 nan 0.000 0.518 17 Q N 3.464 122.912 119.800 -0.586 0.000 2.411 17 Q HA -0.224 4.115 4.340 -0.002 0.000 0.305 17 Q C 1.107 176.894 176.000 -0.353 0.000 1.273 17 Q CA 1.433 56.962 55.803 -0.456 0.000 0.895 17 Q CB -1.981 26.452 28.738 -0.508 0.000 1.198 17 Q HN 1.179 nan 8.270 nan 0.000 0.470 18 G N -0.504 108.122 108.800 -0.289 0.000 2.217 18 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.246 18 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.246 18 G C 0.034 174.877 174.900 -0.095 0.000 0.990 18 G CA 0.347 45.360 45.100 -0.145 0.000 0.627 18 G HN 0.915 nan 8.290 nan 0.000 0.522 19 H N 0.037 119.058 119.070 -0.082 0.000 2.616 19 H HA 0.778 5.332 4.556 -0.002 0.000 0.353 19 H C -0.205 175.074 175.328 -0.081 0.000 1.170 19 H CA -0.745 55.270 56.048 -0.055 0.000 1.212 19 H CB 1.353 31.091 29.762 -0.039 0.000 1.653 19 H HN 0.181 nan 8.280 nan 0.000 0.537 20 K N 1.001 121.447 120.400 0.077 0.000 2.154 20 K HA 0.425 4.744 4.320 -0.002 0.000 0.264 20 K C -0.687 175.836 176.600 -0.127 0.000 1.008 20 K CA -0.760 55.460 56.287 -0.112 0.000 0.937 20 K CB 1.651 33.997 32.500 -0.256 0.000 1.002 20 K HN 0.268 nan 8.250 nan 0.000 0.469 21 V N 2.970 122.688 119.914 -0.325 0.000 2.448 21 V HA 0.257 4.375 4.120 -0.002 0.000 0.295 21 V C -1.229 174.702 176.094 -0.273 0.000 1.025 21 V CA -0.884 61.221 62.300 -0.326 0.000 0.859 21 V CB 0.716 32.228 31.823 -0.520 0.000 0.988 21 V HN 0.574 nan 8.190 nan 0.000 0.431 22 Y N 2.659 122.920 120.300 -0.065 0.000 2.335 22 Y HA 0.636 5.184 4.550 -0.002 0.000 0.339 22 Y C 1.070 176.973 175.900 0.005 0.000 0.987 22 Y CA -0.202 57.907 58.100 0.016 0.000 1.140 22 Y CB 1.660 40.194 38.460 0.124 0.000 1.173 22 Y HN 0.767 nan 8.280 nan 0.000 0.486 23 G N 3.986 112.856 108.800 0.116 0.000 2.621 23 G HA2 0.402 4.361 3.960 -0.002 0.000 0.271 23 G HA3 0.402 4.361 3.960 -0.002 0.000 0.271 23 G C -2.670 172.289 174.900 0.099 0.000 1.236 23 G CA -1.418 43.731 45.100 0.082 0.000 0.958 23 G HN 0.346 nan 8.290 nan 0.000 0.512 24 P HA 0.334 nan 4.420 nan 0.000 0.277 24 P C -0.356 176.987 177.300 0.072 0.000 1.240 24 P CA -0.251 62.886 63.100 0.063 0.000 0.798 24 P CB 1.627 33.360 31.700 0.056 0.000 0.979 25 V N -1.310 118.642 119.914 0.064 0.000 2.680 25 V HA 0.727 4.846 4.120 -0.002 0.000 0.309 25 V C -1.149 174.988 176.094 0.072 0.000 1.052 25 V CA -0.652 61.697 62.300 0.082 0.000 0.908 25 V CB 1.861 33.734 31.823 0.083 0.000 1.001 25 V HN 0.400 nan 8.190 nan 0.000 0.431 26 D N 4.558 125.009 120.400 0.085 0.000 2.527 26 D HA 0.495 5.134 4.640 -0.002 0.000 0.242 26 D C -3.012 173.337 176.300 0.082 0.000 1.285 26 D CA -0.854 53.187 54.000 0.069 0.000 0.886 26 D CB 1.914 42.745 40.800 0.053 0.000 1.402 26 D HN 0.521 nan 8.370 nan 0.000 0.528 27 P HA 0.206 nan 4.420 nan 0.000 0.272 27 P C -1.810 175.528 177.300 0.064 0.000 1.223 27 P CA -0.950 62.209 63.100 0.097 0.000 0.784 27 P CB 0.442 32.201 31.700 0.097 0.000 0.923 28 P HA 0.201 nan 4.420 nan 0.000 0.261 28 P C 0.672 178.037 177.300 0.108 0.000 1.268 28 P CA 0.592 63.742 63.100 0.083 0.000 0.833 28 P CB 0.550 32.278 31.700 0.048 0.000 1.231 29 K N -0.489 119.948 120.400 0.061 0.000 2.284 29 K HA 0.155 4.473 4.320 -0.002 0.000 0.198 29 K C 0.291 176.946 176.600 0.090 0.000 1.048 29 K CA 0.503 56.784 56.287 -0.009 0.000 0.987 29 K CB 0.496 32.959 32.500 -0.062 0.000 0.800 29 K HN -0.050 nan 8.250 nan 0.000 0.486 30 V N 1.959 121.962 119.914 0.148 0.000 2.407 30 V HA 0.236 4.354 4.120 -0.002 0.000 0.291 30 V C -0.016 176.202 176.094 0.208 0.000 1.018 30 V CA -0.411 62.000 62.300 0.184 0.000 0.842 30 V CB 1.646 33.536 31.823 0.112 0.000 0.996 30 V HN 0.132 nan 8.190 nan 0.000 0.426 31 L N 3.921 125.296 121.223 0.254 0.000 3.086 31 L HA 0.583 4.922 4.340 -0.002 0.000 0.274 31 L C 1.177 178.169 176.870 0.202 0.000 1.184 31 L CA 0.485 55.477 54.840 0.252 0.000 1.002 31 L CB 0.434 42.699 42.059 0.344 0.000 1.383 31 L HN 0.928 nan 8.230 nan 0.000 0.582 32 G N 1.306 110.199 108.800 0.154 0.000 2.698 32 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.233 32 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.233 32 G C -0.543 174.374 174.900 0.028 0.000 1.352 32 G CA -0.484 44.673 45.100 0.094 0.000 0.879 32 G HN 0.037 nan 8.290 nan 0.000 0.567 33 I N 0.971 121.529 120.570 -0.020 0.000 2.441 33 I HA 0.378 4.546 4.170 -0.002 0.000 0.295 33 I C 0.295 176.369 176.117 -0.071 0.000 0.994 33 I CA -0.630 60.577 61.300 -0.155 0.000 1.144 33 I CB 1.666 39.419 38.000 -0.413 0.000 1.314 33 I HN 0.463 nan 8.210 nan 0.000 0.445 34 H N 4.258 123.073 119.070 -0.425 0.000 2.488 34 H HA 0.568 5.123 4.556 -0.002 0.000 0.322 34 H C 0.226 175.469 175.328 -0.141 0.000 1.078 34 H CA -0.261 55.616 56.048 -0.286 0.000 1.260 34 H CB 1.796 31.194 29.762 -0.608 0.000 1.425 34 H HN 0.887 nan 8.280 nan 0.000 0.471 35 G N 1.937 110.820 108.800 0.137 0.000 2.629 35 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 35 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 35 G C 0.193 175.284 174.900 0.318 0.000 1.232 35 G CA -0.128 45.045 45.100 0.121 0.000 0.803 35 G HN 0.558 nan 8.290 nan 0.000 0.638 36 T N 0.704 115.416 114.554 0.263 0.000 3.138 36 T HA 0.223 4.572 4.350 -0.002 0.000 0.245 36 T C 2.579 177.365 174.700 0.143 0.000 0.982 36 T CA 1.195 63.443 62.100 0.247 0.000 1.134 36 T CB -0.000 69.009 68.868 0.236 0.000 1.032 36 T HN 0.452 nan 8.240 nan 0.000 0.442 37 I N 1.461 122.102 120.570 0.118 0.000 2.202 37 I HA 0.000 4.169 4.170 -0.002 0.000 0.242 37 I C 0.216 176.408 176.117 0.124 0.000 1.091 37 I CA 0.922 62.298 61.300 0.127 0.000 1.368 37 I CB 0.098 38.186 38.000 0.147 0.000 1.058 37 I HN 0.004 nan 8.210 nan 0.000 0.410 38 V N 1.417 121.369 119.914 0.063 0.000 2.349 38 V HA 0.528 4.647 4.120 -0.002 0.000 0.284 38 V C 0.207 176.337 176.094 0.061 0.000 1.014 38 V CA -0.718 61.609 62.300 0.046 0.000 0.826 38 V CB 0.838 32.598 31.823 -0.105 0.000 1.009 38 V HN 0.245 nan 8.190 nan 0.000 0.431 39 G N 3.432 112.299 108.800 0.111 0.000 2.335 39 G HA2 0.589 4.547 3.960 -0.002 0.000 0.316 39 G HA3 0.589 4.547 3.960 -0.002 0.000 0.316 39 G C -0.862 174.032 174.900 -0.009 0.000 1.129 39 G CA -0.402 44.704 45.100 0.011 0.000 0.899 39 G HN 0.523 nan 8.290 nan 0.000 0.448 40 V N 3.060 122.969 119.914 -0.008 0.000 2.378 40 V HA 0.217 4.336 4.120 -0.002 0.000 0.288 40 V C -0.619 175.492 176.094 0.029 0.000 1.016 40 V CA -0.964 61.387 62.300 0.084 0.000 0.840 40 V CB 1.716 33.703 31.823 0.272 0.000 0.994 40 V HN 0.728 nan 8.190 nan 0.000 0.431 41 D N 4.022 124.443 120.400 0.035 0.000 2.374 41 D HA 0.190 4.829 4.640 -0.002 0.000 0.240 41 D C 0.722 177.141 176.300 0.198 0.000 1.229 41 D CA -0.206 53.814 54.000 0.033 0.000 0.895 41 D CB 0.658 41.456 40.800 -0.004 0.000 1.046 41 D HN 0.330 nan 8.370 nan 0.000 0.498 42 F N 1.509 121.424 119.950 -0.058 0.000 2.333 42 F HA -0.099 4.427 4.527 -0.002 0.000 0.300 42 F C 1.882 177.528 175.800 -0.257 0.000 1.083 42 F CA 0.620 58.529 58.000 -0.153 0.000 1.395 42 F CB -0.145 38.757 39.000 -0.163 0.000 1.056 42 F HN 0.405 nan 8.300 nan 0.000 0.529 43 D N -0.600 119.872 120.400 0.120 0.000 2.347 43 D HA 0.019 4.657 4.640 -0.002 0.000 0.213 43 D C 2.280 178.701 176.300 0.203 0.000 0.985 43 D CA 0.543 54.675 54.000 0.220 0.000 0.879 43 D CB 0.260 41.220 40.800 0.268 0.000 0.919 43 D HN 0.298 nan 8.370 nan 0.000 0.526 44 L N -0.058 121.235 121.223 0.117 0.000 2.388 44 L HA 0.138 4.476 4.340 -0.002 0.000 0.209 44 L C 1.165 178.078 176.870 0.071 0.000 1.061 44 L CA -0.093 54.802 54.840 0.093 0.000 0.834 44 L CB 0.487 42.584 42.059 0.063 0.000 1.029 44 L HN -0.025 nan 8.230 nan 0.000 0.473 45 C N 2.019 121.353 119.300 0.056 0.000 2.437 45 C HA -0.069 4.390 4.460 -0.002 0.000 0.399 45 C C 2.076 177.079 174.990 0.023 0.000 1.478 45 C CA -0.230 58.806 59.018 0.031 0.000 1.538 45 C CB -0.493 27.261 27.740 0.024 0.000 2.506 45 C HN 0.477 nan 8.230 nan 0.000 0.603 46 I N 5.819 126.410 120.570 0.034 0.000 3.728 46 I HA 0.228 4.397 4.170 -0.002 0.000 0.307 46 I C 1.355 177.490 176.117 0.029 0.000 1.276 46 I CA 1.310 62.630 61.300 0.034 0.000 1.285 46 I CB -0.691 37.327 38.000 0.031 0.000 1.038 46 I HN 1.074 nan 8.210 nan 0.000 0.445 47 A N 1.991 124.859 122.820 0.080 0.000 2.917 47 A HA -0.275 4.044 4.320 -0.002 0.000 0.286 47 A C 1.024 178.737 177.584 0.215 0.000 1.435 47 A CA 0.987 53.147 52.037 0.204 0.000 0.737 47 A CB -2.760 16.228 19.000 -0.019 0.000 1.049 47 A HN 0.659 nan 8.150 nan 0.000 0.483 48 D N -0.282 120.224 120.400 0.175 0.000 2.117 48 D HA 0.262 4.901 4.640 -0.002 0.000 0.198 48 D C 1.823 178.251 176.300 0.214 0.000 0.982 48 D CA 2.729 56.804 54.000 0.125 0.000 0.828 48 D CB -0.151 40.679 40.800 0.050 0.000 0.967 48 D HN 1.990 nan 8.370 nan 0.000 0.464 49 G N -0.983 107.976 108.800 0.266 0.000 2.175 49 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.244 49 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.244 49 G C 1.337 176.230 174.900 -0.012 0.000 0.982 49 G CA 0.765 45.995 45.100 0.216 0.000 0.641 49 G HN 0.338 nan 8.290 nan 0.000 0.527 50 S N -0.199 115.476 115.700 -0.042 0.000 2.343 50 S HA -0.211 4.258 4.470 -0.002 0.000 0.219 50 S C 2.942 177.453 174.600 -0.149 0.000 1.033 50 S CA 2.747 60.904 58.200 -0.072 0.000 1.014 50 S CB -0.789 62.378 63.200 -0.055 0.000 0.915 50 S HN 1.516 nan 8.310 nan 0.000 0.435 51 C N 1.775 120.919 119.300 -0.260 0.000 2.391 51 C HA -0.105 4.354 4.460 -0.002 0.000 0.276 51 C C 2.302 177.054 174.990 -0.397 0.000 1.217 51 C CA 0.494 59.265 59.018 -0.412 0.000 1.766 51 C CB -1.876 25.397 27.740 -0.778 0.000 2.046 51 C HN 0.552 nan 8.230 nan 0.000 0.475 52 I N 1.303 121.618 120.570 -0.426 0.000 2.315 52 I HA -0.144 4.024 4.170 -0.002 0.000 0.248 52 I C 2.738 178.783 176.117 -0.121 0.000 1.117 52 I CA 1.931 63.062 61.300 -0.283 0.000 1.404 52 I CB -0.969 36.736 38.000 -0.492 0.000 1.071 52 I HN 0.400 nan 8.210 nan 0.000 0.419 53 T N 0.676 115.169 114.554 -0.102 0.000 2.962 53 T HA -0.025 4.324 4.350 -0.002 0.000 0.270 53 T C 1.822 176.507 174.700 -0.025 0.000 1.088 53 T CA 1.313 63.389 62.100 -0.040 0.000 1.127 53 T CB 0.008 68.863 68.868 -0.022 0.000 0.883 53 T HN 0.472 nan 8.240 nan 0.000 0.493 54 A N -0.262 122.539 122.820 -0.033 0.000 2.014 54 A HA 0.181 4.500 4.320 -0.002 0.000 0.210 54 A C 1.401 178.997 177.584 0.019 0.000 1.188 54 A CA -0.164 51.868 52.037 -0.008 0.000 0.731 54 A CB -0.463 18.527 19.000 -0.016 0.000 0.858 54 A HN 0.527 nan 8.150 nan 0.000 0.464 55 C N 2.839 122.171 119.300 0.053 0.000 2.651 55 C HA 0.342 4.801 4.460 -0.002 0.000 0.410 55 C C -0.419 174.584 174.990 0.022 0.000 1.372 55 C CA -0.989 58.074 59.018 0.075 0.000 1.707 55 C CB 0.159 28.002 27.740 0.172 0.000 2.501 55 C HN 0.486 nan 8.230 nan 0.000 0.598 56 P HA -0.018 nan 4.420 nan 0.000 0.233 56 P C 0.606 177.887 177.300 -0.031 0.000 1.167 56 P CA 1.228 64.319 63.100 -0.015 0.000 0.770 56 P CB 0.089 31.777 31.700 -0.020 0.000 0.837 57 V N -1.161 118.724 119.914 -0.047 0.000 3.253 57 V HA 0.186 4.305 4.120 -0.002 0.000 0.320 57 V C -0.200 175.850 176.094 -0.074 0.000 1.442 57 V CA -0.321 61.937 62.300 -0.070 0.000 1.097 57 V CB -1.455 30.304 31.823 -0.107 0.000 1.008 57 V HN 0.054 nan 8.190 nan 0.000 0.463 58 N N -0.624 118.046 118.700 -0.051 0.000 2.746 58 N HA -0.158 4.581 4.740 -0.002 0.000 0.250 58 N C 0.672 176.114 175.510 -0.114 0.000 1.055 58 N CA 0.717 53.738 53.050 -0.049 0.000 0.699 58 N CB -1.398 37.065 38.487 -0.039 0.000 0.919 58 N HN 0.261 nan 8.380 nan 0.000 0.548 59 V N -1.088 118.699 119.914 -0.211 0.000 2.379 59 V HA -0.061 4.058 4.120 -0.002 0.000 0.245 59 V C 0.876 176.682 176.094 -0.481 0.000 1.044 59 V CA 1.541 63.574 62.300 -0.446 0.000 1.036 59 V CB -0.253 31.104 31.823 -0.778 0.000 0.664 59 V HN 0.363 nan 8.190 nan 0.000 0.453 60 F N 0.196 120.076 119.950 -0.118 0.000 2.397 60 F HA 0.599 5.125 4.527 -0.002 0.000 0.331 60 F C 0.253 175.954 175.800 -0.164 0.000 1.090 60 F CA -0.456 57.454 58.000 -0.150 0.000 1.065 60 F CB 0.830 39.699 39.000 -0.219 0.000 1.184 60 F HN -0.038 nan 8.300 nan 0.000 0.499 61 Q N 2.827 122.661 119.800 0.056 0.000 2.289 61 Q HA 0.215 4.554 4.340 -0.002 0.000 0.270 61 Q C -1.656 174.400 176.000 0.093 0.000 1.038 61 Q CA -0.776 55.041 55.803 0.023 0.000 0.812 61 Q CB 1.331 30.117 28.738 0.080 0.000 1.300 61 Q HN 0.801 nan 8.270 nan 0.000 0.427 62 W N 2.922 124.293 121.300 0.118 0.000 2.391 62 W HA -0.002 4.657 4.660 -0.002 0.000 0.339 62 W C -0.228 176.391 176.519 0.166 0.000 1.252 62 W CA 0.112 57.511 57.345 0.090 0.000 1.304 62 W CB 0.299 29.781 29.460 0.037 0.000 1.179 62 W HN 0.497 nan 8.180 nan 0.000 0.567 63 Y N 3.557 124.036 120.300 0.297 0.000 2.386 63 Y HA 0.178 4.727 4.550 -0.002 0.000 0.334 63 Y C -0.303 175.611 175.900 0.022 0.000 1.002 63 Y CA -1.290 56.896 58.100 0.144 0.000 1.068 63 Y CB 0.883 39.428 38.460 0.143 0.000 1.203 63 Y HN 0.271 nan 8.280 nan 0.000 0.443 64 D N 3.897 124.027 120.400 -0.449 0.000 2.351 64 D HA 0.159 4.798 4.640 -0.002 0.000 0.251 64 D C -0.171 175.736 176.300 -0.656 0.000 1.137 64 D CA 0.383 54.119 54.000 -0.440 0.000 0.879 64 D CB 1.468 42.105 40.800 -0.273 0.000 1.181 64 D HN 0.637 nan 8.370 nan 0.000 0.448 65 T N -1.092 113.229 114.554 -0.388 0.000 3.542 65 T HA 0.295 4.644 4.350 -0.002 0.000 0.276 65 T C -2.716 171.920 174.700 -0.106 0.000 1.412 65 T CA -1.729 60.220 62.100 -0.252 0.000 1.664 65 T CB 1.073 69.822 68.868 -0.197 0.000 0.863 65 T HN 0.049 nan 8.240 nan 0.000 0.661 66 P HA 0.322 nan 4.420 nan 0.000 0.264 66 P C 1.175 178.467 177.300 -0.013 0.000 1.193 66 P CA 0.986 64.051 63.100 -0.058 0.000 0.763 66 P CB 0.562 32.224 31.700 -0.063 0.000 0.810 67 G N 1.069 109.867 108.800 -0.004 0.000 2.175 67 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.244 67 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.244 67 G C 0.302 175.216 174.900 0.024 0.000 0.982 67 G CA -0.136 44.965 45.100 0.003 0.000 0.641 67 G HN 0.838 nan 8.290 nan 0.000 0.527 68 H N 2.492 121.546 119.070 -0.028 0.000 2.803 68 H HA 0.252 4.807 4.556 -0.002 0.000 0.330 68 H C -0.757 174.562 175.328 -0.015 0.000 1.057 68 H CA -0.467 55.575 56.048 -0.010 0.000 1.458 68 H CB 1.729 31.485 29.762 -0.010 0.000 1.470 68 H HN 0.132 nan 8.280 nan 0.000 0.560 69 P HA -0.098 nan 4.420 nan 0.000 0.222 69 P C 0.781 178.038 177.300 -0.072 0.000 1.147 69 P CA 1.180 64.145 63.100 -0.225 0.000 0.790 69 P CB 0.236 31.772 31.700 -0.273 0.000 0.780 70 A N -0.525 122.362 122.820 0.111 0.000 2.044 70 A HA 0.279 4.597 4.320 -0.002 0.000 0.213 70 A C 0.931 178.603 177.584 0.147 0.000 1.169 70 A CA 1.054 53.213 52.037 0.203 0.000 0.724 70 A CB -0.155 19.044 19.000 0.333 0.000 0.840 70 A HN 0.407 nan 8.150 nan 0.000 0.463 71 S N -2.191 113.611 115.700 0.171 0.000 2.622 71 S HA 0.315 4.784 4.470 -0.002 0.000 0.275 71 S C -0.721 173.874 174.600 -0.008 0.000 1.112 71 S CA -0.541 57.675 58.200 0.026 0.000 0.837 71 S CB 0.478 63.663 63.200 -0.023 0.000 1.082 71 S HN 0.027 nan 8.310 nan 0.000 0.456 72 E N 0.381 120.533 120.200 -0.079 0.000 2.474 72 E HA 0.291 4.640 4.350 -0.002 0.000 0.195 72 E C -0.054 176.439 176.600 -0.178 0.000 1.039 72 E CA 0.254 56.588 56.400 -0.109 0.000 0.881 72 E CB 0.302 29.934 29.700 -0.113 0.000 0.970 72 E HN 0.546 nan 8.360 nan 0.000 0.486 73 K N 0.453 120.734 120.400 -0.199 0.000 2.508 73 K HA 0.451 4.770 4.320 -0.002 0.000 0.260 73 K C -1.119 175.410 176.600 -0.118 0.000 0.949 73 K CA -0.527 55.635 56.287 -0.208 0.000 0.834 73 K CB 1.984 34.261 32.500 -0.371 0.000 1.365 73 K HN -0.234 nan 8.250 nan 0.000 0.437 74 K N 0.276 120.660 120.400 -0.027 0.000 2.509 74 K HA 0.520 4.839 4.320 -0.002 0.000 0.266 74 K C -1.532 175.168 176.600 0.166 0.000 0.987 74 K CA -0.812 55.426 56.287 -0.081 0.000 0.868 74 K CB 2.065 34.014 32.500 -0.917 0.000 1.421 74 K HN 0.611 nan 8.250 nan 0.000 0.444 75 A N 1.729 124.561 122.820 0.020 0.000 2.376 75 A HA 0.161 4.480 4.320 -0.002 0.000 0.298 75 A C -0.867 176.860 177.584 0.239 0.000 1.271 75 A CA 0.090 52.071 52.037 -0.093 0.000 0.926 75 A CB -0.337 18.429 19.000 -0.389 0.000 1.141 75 A HN 0.654 nan 8.150 nan 0.000 0.539 76 D N 3.455 124.018 120.400 0.271 0.000 2.249 76 D HA 0.397 5.035 4.640 -0.002 0.000 0.246 76 D C -2.168 174.213 176.300 0.136 0.000 1.114 76 D CA -1.728 52.470 54.000 0.329 0.000 0.854 76 D CB 1.356 42.354 40.800 0.329 0.000 1.132 76 D HN 0.252 nan 8.370 nan 0.000 0.461 77 P HA 0.103 nan 4.420 nan 0.000 0.226 77 P C 0.846 177.933 177.300 -0.354 0.000 1.783 77 P CA -0.032 62.865 63.100 -0.338 0.000 0.980 77 P CB -0.103 31.392 31.700 -0.342 0.000 1.967 78 I N 1.190 121.662 120.570 -0.165 0.000 2.614 78 I HA -0.150 4.019 4.170 -0.002 0.000 0.258 78 I C 0.620 176.703 176.117 -0.055 0.000 1.189 78 I CA 1.136 62.425 61.300 -0.018 0.000 1.462 78 I CB 0.056 38.062 38.000 0.010 0.000 1.092 78 I HN 0.050 nan 8.210 nan 0.000 0.442 79 N N 0.547 119.157 118.700 -0.150 0.000 2.273 79 N HA -0.028 4.711 4.740 -0.002 0.000 0.231 79 N C 1.155 176.554 175.510 -0.186 0.000 1.134 79 N CA 0.016 52.980 53.050 -0.143 0.000 0.856 79 N CB 0.282 38.682 38.487 -0.144 0.000 1.068 79 N HN 0.405 nan 8.380 nan 0.000 0.510 80 E N 0.730 120.806 120.200 -0.206 0.000 2.339 80 E HA -0.286 4.063 4.350 -0.002 0.000 0.201 80 E C 1.178 177.714 176.600 -0.107 0.000 1.015 80 E CA 1.118 57.404 56.400 -0.190 0.000 0.841 80 E CB -0.072 29.547 29.700 -0.136 0.000 0.754 80 E HN 0.400 nan 8.360 nan 0.000 0.508 81 Q N -0.123 119.633 119.800 -0.074 0.000 2.435 81 Q HA 0.073 4.411 4.340 -0.002 0.000 0.207 81 Q C 1.860 177.805 176.000 -0.091 0.000 0.956 81 Q CA 1.036 56.812 55.803 -0.045 0.000 0.917 81 Q CB 0.320 29.045 28.738 -0.022 0.000 0.997 81 Q HN 0.520 nan 8.270 nan 0.000 0.497 82 A N 0.304 123.042 122.820 -0.138 0.000 2.218 82 A HA -0.012 4.306 4.320 -0.002 0.000 0.209 82 A C 1.098 178.524 177.584 -0.264 0.000 1.168 82 A CA -0.215 51.723 52.037 -0.166 0.000 0.804 82 A CB -0.285 18.628 19.000 -0.144 0.000 0.834 82 A HN 0.409 nan 8.150 nan 0.000 0.482 83 C N 1.568 120.664 119.300 -0.339 0.000 2.596 83 C HA 0.286 4.745 4.460 -0.002 0.000 0.414 83 C C 1.455 175.856 174.990 -0.982 0.000 1.396 83 C CA 0.262 58.964 59.018 -0.526 0.000 1.698 83 C CB -1.091 26.388 27.740 -0.436 0.000 2.572 83 C HN 0.615 nan 8.230 nan 0.000 0.604 84 I N 3.209 123.318 120.570 -0.769 0.000 3.877 84 I HA 0.359 4.528 4.170 -0.002 0.000 0.332 84 I C -0.070 175.784 176.117 -0.437 0.000 1.525 84 I CA -0.331 60.539 61.300 -0.717 0.000 1.146 84 I CB -0.701 37.139 38.000 -0.266 0.000 1.137 84 I HN 0.653 nan 8.210 nan 0.000 0.424 85 F N 0.478 120.424 119.950 -0.007 0.000 3.091 85 F HA -0.269 4.258 4.527 -0.001 0.000 0.288 85 F C 1.988 177.792 175.800 0.007 0.000 0.907 85 F CA 0.503 58.504 58.000 0.001 0.000 1.028 85 F CB -2.638 36.360 39.000 -0.002 0.000 1.022 85 F HN 0.610 nan 8.300 nan 0.000 0.665 86 C N -2.340 117.003 119.300 0.072 0.000 2.432 86 C HA 0.077 4.536 4.460 -0.002 0.000 0.282 86 C C 2.166 177.199 174.990 0.072 0.000 1.388 86 C CA 0.640 59.695 59.018 0.061 0.000 1.777 86 C CB 0.047 27.800 27.740 0.022 0.000 1.882 86 C HN 0.761 nan 8.230 nan 0.000 0.520 87 M N -0.512 119.141 119.600 0.088 0.000 2.961 87 M HA -0.220 4.258 4.480 -0.002 0.000 0.198 87 M C 1.233 177.570 176.300 0.061 0.000 0.610 87 M CA 0.888 56.238 55.300 0.082 0.000 0.755 87 M CB -2.300 30.342 32.600 0.071 0.000 2.707 87 M HN 0.659 nan 8.290 nan 0.000 0.299 88 A N -0.312 122.539 122.820 0.052 0.000 1.877 88 A HA -0.196 4.122 4.320 -0.002 0.000 0.216 88 A C 2.304 179.907 177.584 0.032 0.000 1.186 88 A CA 2.634 54.692 52.037 0.036 0.000 0.620 88 A CB -1.225 17.791 19.000 0.028 0.000 0.822 88 A HN 1.095 nan 8.150 nan 0.000 0.443 89 C N -1.955 117.377 119.300 0.053 0.000 2.398 89 C HA -0.083 4.376 4.460 -0.002 0.000 0.276 89 C C 2.310 177.305 174.990 0.007 0.000 1.222 89 C CA 0.869 59.902 59.018 0.024 0.000 1.746 89 C CB -1.720 26.090 27.740 0.117 0.000 2.039 89 C HN 0.307 nan 8.230 nan 0.000 0.470 90 V N 2.884 122.827 119.914 0.048 0.000 2.688 90 V HA -0.169 3.949 4.120 -0.002 0.000 0.256 90 V C 2.017 178.123 176.094 0.021 0.000 1.084 90 V CA 2.321 64.646 62.300 0.042 0.000 1.103 90 V CB -0.650 31.210 31.823 0.062 0.000 0.688 90 V HN 0.664 nan 8.190 nan 0.000 0.480 91 N N -0.663 118.046 118.700 0.016 0.000 2.254 91 N HA 0.034 4.773 4.740 -0.002 0.000 0.190 91 N C 1.385 176.895 175.510 -0.000 0.000 1.107 91 N CA 1.224 54.280 53.050 0.011 0.000 0.869 91 N CB 1.082 39.578 38.487 0.015 0.000 0.983 91 N HN 0.582 nan 8.380 nan 0.000 0.487 92 V N -2.217 117.690 119.914 -0.012 0.000 3.565 92 V HA 0.268 4.387 4.120 -0.002 0.000 0.260 92 V C 1.126 177.201 176.094 -0.032 0.000 1.231 92 V CA -0.441 61.846 62.300 -0.022 0.000 1.100 92 V CB -0.582 31.221 31.823 -0.033 0.000 0.807 92 V HN 0.107 nan 8.190 nan 0.000 0.454 93 C N 4.736 124.013 119.300 -0.038 0.000 2.627 93 C HA 0.421 4.880 4.460 -0.002 0.000 0.404 93 C C 0.206 175.187 174.990 -0.015 0.000 1.340 93 C CA -0.591 58.404 59.018 -0.039 0.000 1.758 93 C CB 0.682 28.394 27.740 -0.047 0.000 2.501 93 C HN 0.544 nan 8.230 nan 0.000 0.588 94 P HA -0.040 nan 4.420 nan 0.000 0.229 94 P C 0.758 178.062 177.300 0.006 0.000 1.160 94 P CA 1.152 64.251 63.100 -0.000 0.000 0.777 94 P CB 0.128 31.829 31.700 0.002 0.000 0.814 95 V N -0.868 119.050 119.914 0.007 0.000 3.214 95 V HA 0.582 4.701 4.120 -0.002 0.000 0.330 95 V C 0.560 176.663 176.094 0.016 0.000 1.403 95 V CA 0.158 62.467 62.300 0.015 0.000 1.143 95 V CB -1.353 30.483 31.823 0.022 0.000 1.098 95 V HN 0.216 nan 8.190 nan 0.000 0.463 96 A N 0.580 123.407 122.820 0.010 0.000 2.610 96 A HA -0.176 4.143 4.320 -0.002 0.000 0.299 96 A C 1.395 178.989 177.584 0.016 0.000 1.487 96 A CA 1.074 53.119 52.037 0.014 0.000 0.743 96 A CB -1.777 17.234 19.000 0.018 0.000 1.070 96 A HN 1.734 nan 8.150 nan 0.000 0.439 97 A N -0.662 122.164 122.820 0.011 0.000 2.238 97 A HA 0.551 4.870 4.320 -0.002 0.000 0.210 97 A C 0.779 178.373 177.584 0.017 0.000 1.179 97 A CA 0.948 52.995 52.037 0.016 0.000 0.827 97 A CB 0.100 19.113 19.000 0.023 0.000 0.856 97 A HN 0.932 nan 8.150 nan 0.000 0.488 98 I N 0.073 120.657 120.570 0.024 0.000 2.474 98 I HA 0.353 4.522 4.170 -0.002 0.000 0.294 98 I C -1.330 174.828 176.117 0.069 0.000 1.005 98 I CA -0.677 60.657 61.300 0.057 0.000 1.113 98 I CB 1.960 40.006 38.000 0.077 0.000 1.289 98 I HN 0.060 nan 8.210 nan 0.000 0.436 99 D N 5.836 126.292 120.400 0.094 0.000 2.788 99 D HA 0.378 5.017 4.640 -0.002 0.000 0.247 99 D C -1.596 174.790 176.300 0.144 0.000 1.236 99 D CA -0.242 53.829 54.000 0.119 0.000 0.898 99 D CB 2.771 43.666 40.800 0.159 0.000 1.401 99 D HN 0.150 nan 8.370 nan 0.000 0.549 100 V N 4.692 124.678 119.914 0.120 0.000 2.398 100 V HA 0.572 4.691 4.120 -0.002 0.000 0.286 100 V C 0.072 176.218 176.094 0.087 0.000 1.026 100 V CA -0.402 61.977 62.300 0.132 0.000 0.868 100 V CB 1.606 33.526 31.823 0.162 0.000 0.982 100 V HN 0.517 nan 8.190 nan 0.000 0.443 101 K N 5.685 126.125 120.400 0.067 0.000 2.246 101 K HA 0.159 4.478 4.320 -0.002 0.000 0.374 101 K C -3.191 173.383 176.600 -0.044 0.000 1.520 101 K CA -0.551 55.717 56.287 -0.032 0.000 1.192 101 K CB 2.381 34.844 32.500 -0.061 0.000 1.412 101 K HN 0.444 nan 8.250 nan 0.000 0.470 102 P HA 0.331 nan 4.420 nan 0.000 0.297 102 P C -2.025 175.232 177.300 -0.071 0.000 1.331 102 P CA -0.965 62.122 63.100 -0.021 0.000 0.803 102 P CB 0.711 32.452 31.700 0.068 0.000 0.929 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 103 P CB 0.000 31.676 31.700 -0.040 0.000 0.726