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 3oi1_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.693 176.600 0.155 0.000 0.988 11 K CA 0.000 56.322 56.287 0.059 0.000 0.838 11 K CB 0.000 32.539 32.500 0.065 0.000 1.064 12 F N 1.891 121.829 119.950 -0.021 0.000 2.309 12 F HA 0.514 5.041 4.527 0.000 0.000 0.366 12 F C 0.812 176.592 175.800 -0.034 0.000 1.104 12 F CA -1.379 56.608 58.000 -0.021 0.000 1.179 12 F CB -0.029 38.962 39.000 -0.015 0.000 1.437 12 F HN 0.519 nan 8.300 nan 0.000 0.528 13 R N 1.896 122.458 120.500 0.104 0.000 2.082 13 R HA 0.144 4.484 4.340 0.000 0.000 0.218 13 R C 1.284 177.520 176.300 -0.107 0.000 1.171 13 R CA 1.166 57.267 56.100 0.000 0.000 0.914 13 R CB -0.814 29.489 30.300 0.006 0.000 0.806 13 R HN 0.443 nan 8.270 nan 0.000 0.453 14 V N -0.891 118.967 119.914 -0.094 0.000 0.645 14 V HA -0.414 3.706 4.120 0.000 0.000 0.092 14 V C -0.811 175.194 176.094 -0.148 0.000 1.375 14 V CA 2.039 64.253 62.300 -0.144 0.000 3.243 14 V CB -0.776 30.894 31.823 -0.254 0.000 0.491 14 V HN 0.718 nan 8.190 nan 0.000 0.491 15 R N 0.308 120.697 120.500 -0.184 0.000 2.884 15 R HA -0.221 4.119 4.340 0.000 0.000 0.251 15 R C 0.374 176.570 176.300 -0.173 0.000 0.870 15 R CA 1.051 57.050 56.100 -0.168 0.000 0.647 15 R CB -2.392 27.840 30.300 -0.113 0.000 1.415 15 R HN 0.856 nan 8.270 nan 0.000 0.513 16 N N 1.131 119.680 118.700 -0.251 0.000 2.244 16 N HA -0.111 4.629 4.740 0.000 0.000 0.183 16 N C 1.141 176.530 175.510 -0.202 0.000 1.016 16 N CA 1.514 54.408 53.050 -0.260 0.000 0.866 16 N CB 0.034 38.224 38.487 -0.495 0.000 0.980 16 N HN 0.661 nan 8.380 nan 0.000 0.430 17 R N 0.283 120.656 120.500 -0.211 0.000 2.783 17 R HA 0.201 4.541 4.340 0.000 0.000 0.276 17 R C 0.331 176.562 176.300 -0.115 0.000 1.223 17 R CA -0.421 55.590 56.100 -0.149 0.000 1.173 17 R CB 0.315 30.525 30.300 -0.151 0.000 1.157 17 R HN -0.095 nan 8.270 nan 0.000 0.600 18 I N -2.141 118.377 120.570 -0.087 0.000 4.157 18 I HA -0.346 3.824 4.170 0.000 0.000 0.103 18 I C 1.216 177.300 176.117 -0.056 0.000 0.480 18 I CA 2.341 63.602 61.300 -0.066 0.000 1.214 18 I CB -0.926 37.034 38.000 -0.067 0.000 1.076 18 I HN 0.941 nan 8.210 nan 0.000 0.181 19 K N 1.042 121.403 120.400 -0.065 0.000 2.546 19 K HA 0.060 4.380 4.320 0.000 0.000 0.198 19 K C -0.082 176.491 176.600 -0.045 0.000 1.028 19 K CA 0.038 56.295 56.287 -0.051 0.000 1.150 19 K CB 0.128 32.597 32.500 -0.052 0.000 0.876 19 K HN 0.026 nan 8.250 nan 0.000 0.508 20 R N 0.418 120.888 120.500 -0.050 0.000 2.215 20 R HA 0.151 4.491 4.340 0.000 0.000 0.337 20 R C 0.013 176.297 176.300 -0.027 0.000 1.010 20 R CA -0.169 55.907 56.100 -0.039 0.000 0.871 20 R CB 1.208 31.479 30.300 -0.049 0.000 1.134 20 R HN 0.037 nan 8.270 nan 0.000 0.477 21 T N -0.849 113.694 114.554 -0.018 0.000 2.954 21 T HA 0.115 4.465 4.350 0.000 0.000 0.252 21 T C 1.075 175.770 174.700 -0.008 0.000 0.983 21 T CA 0.297 62.389 62.100 -0.014 0.000 0.941 21 T CB 0.877 69.737 68.868 -0.013 0.000 1.141 21 T HN 0.592 nan 8.240 nan 0.000 0.500 22 G N 1.942 110.740 108.800 -0.004 0.000 4.486 22 G HA2 0.515 4.475 3.960 0.000 0.000 0.306 22 G HA3 0.515 4.475 3.960 0.000 0.000 0.306 22 G C -0.106 174.796 174.900 0.004 0.000 1.331 22 G CA -0.442 44.658 45.100 0.001 0.000 1.113 22 G HN 0.221 nan 8.290 nan 0.000 0.594 23 R N -0.917 119.583 120.500 0.001 0.000 1.375 23 R HA -0.149 4.191 4.340 0.000 0.000 0.445 23 R C -0.484 175.821 176.300 0.009 0.000 1.333 23 R CA -0.269 55.833 56.100 0.003 0.000 1.298 23 R CB -0.511 29.792 30.300 0.006 0.000 3.461 23 R HN 0.465 nan 8.270 nan 0.000 0.516 24 L N 0.038 121.267 121.223 0.009 0.000 3.052 24 L HA -0.187 4.153 4.340 0.000 0.000 0.652 24 L C 0.354 177.236 176.870 0.020 0.000 1.019 24 L CA 1.308 56.158 54.840 0.017 0.000 1.317 24 L CB -0.925 41.149 42.059 0.025 0.000 1.728 24 L HN 0.737 nan 8.230 nan 0.000 0.839 25 R N 3.428 123.933 120.500 0.009 0.000 2.265 25 R HA 0.528 4.868 4.340 0.000 0.000 0.319 25 R C 0.116 176.420 176.300 0.006 0.000 1.006 25 R CA -0.685 55.412 56.100 -0.005 0.000 0.880 25 R CB 0.941 31.221 30.300 -0.032 0.000 1.077 25 R HN 0.528 nan 8.270 nan 0.000 0.454 26 L N 4.505 125.733 121.223 0.008 0.000 2.397 26 L HA 0.278 4.618 4.340 0.000 0.000 0.263 26 L C -0.820 175.993 176.870 -0.094 0.000 1.136 26 L CA -0.126 54.733 54.840 0.032 0.000 1.019 26 L CB 0.742 42.911 42.059 0.184 0.000 1.352 26 L HN 0.726 nan 8.230 nan 0.000 0.420 27 S N 1.628 117.296 115.700 -0.052 0.000 2.548 27 S HA 0.239 4.709 4.470 0.000 0.000 0.277 27 S C 0.709 175.308 174.600 -0.002 0.000 1.315 27 S CA -0.702 57.455 58.200 -0.071 0.000 1.050 27 S CB 2.049 65.231 63.200 -0.029 0.000 0.918 27 S HN 0.429 nan 8.310 nan 0.000 0.497 28 V N 2.634 122.544 119.914 -0.005 0.000 3.608 28 V HA 0.517 4.637 4.120 0.000 0.000 0.203 28 V C 0.132 176.407 176.094 0.302 0.000 1.154 28 V CA -0.218 62.161 62.300 0.131 0.000 1.386 28 V CB -0.435 31.460 31.823 0.119 0.000 1.486 28 V HN 0.975 nan 8.190 nan 0.000 0.491 29 F N 1.373 121.371 119.950 0.080 0.000 2.161 29 F HA -0.127 4.400 4.527 0.000 0.000 0.521 29 F C -0.411 175.508 175.800 0.197 0.000 1.288 29 F CA -0.546 57.524 58.000 0.117 0.000 1.670 29 F CB 0.049 39.098 39.000 0.081 0.000 2.671 29 F HN 0.440 nan 8.300 nan 0.000 0.724 30 R N 5.764 126.707 120.500 0.737 0.000 2.272 30 R HA 0.491 4.831 4.340 0.000 0.000 0.323 30 R C -0.731 175.811 176.300 0.402 0.000 1.002 30 R CA 0.224 56.557 56.100 0.389 0.000 0.900 30 R CB 1.482 31.941 30.300 0.266 0.000 1.151 30 R HN 0.459 nan 8.270 nan 0.000 0.507 31 S N 3.192 119.004 115.700 0.187 0.000 2.593 31 S HA 0.103 4.573 4.470 0.000 0.000 0.269 31 S C 1.123 175.802 174.600 0.132 0.000 1.334 31 S CA -0.494 57.784 58.200 0.131 0.000 1.015 31 S CB 0.459 63.647 63.200 -0.020 0.000 0.912 31 S HN 0.713 nan 8.310 nan 0.000 0.541 32 L N 2.624 123.918 121.223 0.118 0.000 2.551 32 L HA -0.015 4.325 4.340 0.000 0.000 0.230 32 L C 2.278 179.198 176.870 0.082 0.000 1.163 32 L CA 1.184 56.079 54.840 0.090 0.000 0.826 32 L CB -0.188 41.916 42.059 0.074 0.000 0.943 32 L HN 0.548 nan 8.230 nan 0.000 0.452 33 K N -2.228 118.235 120.400 0.106 0.000 2.494 33 K HA 0.252 4.572 4.320 0.000 0.000 0.201 33 K C 0.830 177.580 176.600 0.250 0.000 1.338 33 K CA 0.496 56.896 56.287 0.188 0.000 0.935 33 K CB 0.379 33.041 32.500 0.270 0.000 1.514 33 K HN 0.310 nan 8.250 nan 0.000 0.490 34 H N -0.793 118.216 119.070 -0.101 0.000 3.209 34 H HA 0.535 5.091 4.556 0.000 0.000 0.225 34 H C -0.378 174.818 175.328 -0.220 0.000 1.599 34 H CA -1.026 54.887 56.048 -0.225 0.000 1.691 34 H CB 1.922 31.424 29.762 -0.435 0.000 1.473 34 H HN -0.053 nan 8.280 nan 0.000 0.981 35 I N 0.741 121.167 120.570 -0.240 0.000 2.750 35 I HA 0.096 4.266 4.170 0.000 0.000 0.283 35 I C -1.816 174.169 176.117 -0.219 0.000 1.464 35 I CA -0.395 60.836 61.300 -0.114 0.000 1.093 35 I CB 0.645 38.645 38.000 0.001 0.000 1.417 35 I HN 0.430 nan 8.210 nan 0.000 0.424 36 Y N 5.898 126.175 120.300 -0.039 0.000 2.596 36 Y HA 0.910 5.460 4.550 0.000 0.000 0.326 36 Y C 0.367 176.306 175.900 0.066 0.000 1.167 36 Y CA -1.149 56.949 58.100 -0.003 0.000 1.246 36 Y CB 1.424 39.851 38.460 -0.056 0.000 1.347 36 Y HN 0.597 nan 8.280 nan 0.000 0.515 37 A N 0.728 123.693 122.820 0.242 0.000 2.511 37 A HA 0.459 4.779 4.320 0.000 0.000 0.292 37 A C -1.468 176.196 177.584 0.134 0.000 1.045 37 A CA -0.950 51.192 52.037 0.176 0.000 0.870 37 A CB 0.605 19.703 19.000 0.164 0.000 1.361 37 A HN 0.705 nan 8.150 nan 0.000 0.396 38 Q N 1.812 121.677 119.800 0.107 0.000 2.214 38 Q HA 0.597 4.937 4.340 0.000 0.000 0.251 38 Q C -0.613 175.424 176.000 0.062 0.000 0.936 38 Q CA -0.850 54.999 55.803 0.076 0.000 0.894 38 Q CB 2.042 30.815 28.738 0.058 0.000 1.252 38 Q HN 0.595 nan 8.270 nan 0.000 0.448 39 I N 3.193 123.795 120.570 0.054 0.000 2.330 39 I HA 0.327 4.497 4.170 0.000 0.000 0.286 39 I C -0.378 175.758 176.117 0.031 0.000 1.025 39 I CA -0.305 61.023 61.300 0.046 0.000 1.197 39 I CB 0.458 38.489 38.000 0.051 0.000 1.358 39 I HN 0.513 nan 8.210 nan 0.000 0.467 40 I N 4.754 125.336 120.570 0.019 0.000 2.377 40 I HA 0.237 4.407 4.170 0.000 0.000 0.293 40 I C -0.037 176.083 176.117 0.006 0.000 0.987 40 I CA -0.720 60.586 61.300 0.010 0.000 1.185 40 I CB 1.811 39.811 38.000 -0.001 0.000 1.341 40 I HN 0.427 nan 8.210 nan 0.000 0.455 41 D N 6.232 126.636 120.400 0.006 0.000 2.359 41 D HA 0.205 4.845 4.640 0.000 0.000 0.230 41 D C -0.452 175.847 176.300 -0.002 0.000 1.118 41 D CA -0.252 53.750 54.000 0.003 0.000 0.844 41 D CB 0.860 41.664 40.800 0.006 0.000 1.059 41 D HN 0.381 nan 8.370 nan 0.000 0.493 42 D N 2.886 123.282 120.400 -0.006 0.000 2.511 42 D HA 0.158 4.798 4.640 0.000 0.000 0.276 42 D C 0.657 176.953 176.300 -0.007 0.000 1.220 42 D CA -0.471 53.524 54.000 -0.009 0.000 1.077 42 D CB 0.643 41.434 40.800 -0.016 0.000 1.126 42 D HN 0.616 nan 8.370 nan 0.000 0.583 43 E N -1.224 118.970 120.200 -0.009 0.000 4.586 43 E HA -0.278 4.072 4.350 0.000 0.000 0.271 43 E C 0.465 177.062 176.600 -0.005 0.000 0.767 43 E CA 1.623 58.019 56.400 -0.007 0.000 1.491 43 E CB -0.536 29.161 29.700 -0.005 0.000 1.758 43 E HN 0.223 nan 8.360 nan 0.000 0.398 44 K N -0.440 119.958 120.400 -0.004 0.000 2.619 44 K HA 0.236 4.556 4.320 0.000 0.000 0.201 44 K C 0.118 176.716 176.600 -0.002 0.000 1.090 44 K CA 0.506 56.791 56.287 -0.002 0.000 1.063 44 K CB 1.499 33.999 32.500 -0.000 0.000 0.810 44 K HN 0.238 nan 8.250 nan 0.000 0.506 45 G N 1.430 110.227 108.800 -0.005 0.000 2.385 45 G HA2 -0.234 3.726 3.960 0.000 0.000 0.284 45 G HA3 -0.234 3.726 3.960 0.000 0.000 0.284 45 G C -0.234 174.665 174.900 -0.002 0.000 0.899 45 G CA 0.651 45.748 45.100 -0.005 0.000 1.204 45 G HN 0.160 nan 8.290 nan 0.000 0.486 46 V N -0.185 119.730 119.914 0.000 0.000 3.114 46 V HA 0.779 4.899 4.120 0.000 0.000 0.308 46 V C 0.202 176.300 176.094 0.007 0.000 1.168 46 V CA -0.444 61.859 62.300 0.004 0.000 1.015 46 V CB 2.699 34.525 31.823 0.005 0.000 1.050 46 V HN 0.460 nan 8.190 nan 0.000 0.433 47 T N 3.237 117.798 114.554 0.011 0.000 2.856 47 T HA 0.640 4.990 4.350 0.000 0.000 0.283 47 T C 0.212 174.923 174.700 0.019 0.000 1.008 47 T CA -0.291 61.819 62.100 0.017 0.000 0.997 47 T CB 1.897 70.777 68.868 0.021 0.000 0.992 47 T HN 0.363 nan 8.240 nan 0.000 0.454 48 L N 1.718 122.955 121.223 0.023 0.000 2.547 48 L HA 0.446 4.786 4.340 0.000 0.000 0.218 48 L C -0.045 176.841 176.870 0.027 0.000 1.048 48 L CA 0.221 55.074 54.840 0.023 0.000 0.859 48 L CB 0.509 42.581 42.059 0.021 0.000 1.128 48 L HN 0.390 nan 8.230 nan 0.000 0.483 49 V N -0.589 119.345 119.914 0.033 0.000 2.777 49 V HA 0.599 4.719 4.120 0.000 0.000 0.306 49 V C -0.895 175.228 176.094 0.048 0.000 1.112 49 V CA -0.623 61.700 62.300 0.038 0.000 0.917 49 V CB 2.097 33.944 31.823 0.039 0.000 1.018 49 V HN 0.174 nan 8.190 nan 0.000 0.426 50 S N 2.190 117.921 115.700 0.051 0.000 2.634 50 S HA 1.010 5.480 4.470 0.000 0.000 0.296 50 S C -0.500 174.139 174.600 0.065 0.000 1.104 50 S CA -0.548 57.691 58.200 0.066 0.000 0.920 50 S CB 2.412 65.653 63.200 0.069 0.000 1.111 50 S HN 1.671 nan 8.310 nan 0.000 0.493 51 A N 0.950 123.817 122.820 0.079 0.000 2.530 51 A HA 0.760 5.080 4.320 0.000 0.000 0.297 51 A C -0.418 177.202 177.584 0.059 0.000 1.059 51 A CA -0.357 51.715 52.037 0.059 0.000 0.782 51 A CB 0.933 19.962 19.000 0.048 0.000 1.301 51 A HN 1.515 nan 8.150 nan 0.000 0.394 52 S N 1.057 116.768 115.700 0.018 0.000 2.745 52 S HA 0.868 5.338 4.470 0.000 0.000 0.306 52 S C 0.648 175.157 174.600 -0.152 0.000 1.137 52 S CA 0.366 58.524 58.200 -0.070 0.000 0.900 52 S CB 1.528 64.710 63.200 -0.030 0.000 1.176 52 S HN 1.787 nan 8.310 nan 0.000 0.520 53 S N -0.480 115.038 115.700 -0.304 0.000 2.646 53 S HA 0.280 4.750 4.470 0.000 0.000 0.192 53 S C 1.549 175.990 174.600 -0.265 0.000 1.218 53 S CA -0.315 57.725 58.200 -0.267 0.000 1.545 53 S CB -0.749 62.272 63.200 -0.298 0.000 0.737 53 S HN 0.644 nan 8.310 nan 0.000 0.467 54 L N 1.397 122.335 121.223 -0.475 0.000 2.189 54 L HA -0.058 4.282 4.340 0.000 0.000 0.214 54 L C 2.242 179.022 176.870 -0.149 0.000 1.097 54 L CA 1.863 56.397 54.840 -0.510 0.000 0.764 54 L CB -1.891 39.454 42.059 -1.191 0.000 0.900 54 L HN 0.700 nan 8.230 nan 0.000 0.436 55 A N -1.125 121.718 122.820 0.040 0.000 2.310 55 A HA 0.063 4.383 4.320 0.000 0.000 0.230 55 A C 1.908 179.503 177.584 0.019 0.000 1.294 55 A CA 0.281 52.366 52.037 0.081 0.000 0.898 55 A CB -0.345 18.763 19.000 0.180 0.000 0.917 55 A HN 0.485 nan 8.150 nan 0.000 0.491 56 L N -3.368 117.832 121.223 -0.037 0.000 2.685 56 L HA 0.446 4.786 4.340 0.000 0.000 0.235 56 L C 0.643 177.491 176.870 -0.036 0.000 1.070 56 L CA 0.886 55.709 54.840 -0.027 0.000 0.888 56 L CB 0.278 42.313 42.059 -0.040 0.000 1.203 56 L HN 0.326 nan 8.230 nan 0.000 0.499 57 K N -1.575 118.787 120.400 -0.065 0.000 8.058 57 K HA -0.009 4.311 4.320 0.000 0.000 0.201 57 K C -1.176 175.364 176.600 -0.101 0.000 1.598 57 K CA -0.032 56.215 56.287 -0.067 0.000 0.930 57 K CB -0.777 31.697 32.500 -0.043 0.000 0.406 57 K HN -0.049 nan 8.250 nan 0.000 0.427 58 L N 1.347 122.521 121.223 -0.081 0.000 0.597 58 L HA -0.195 4.145 4.340 0.000 0.000 0.356 58 L C -0.033 176.773 176.870 -0.107 0.000 1.000 58 L CA 2.026 56.813 54.840 -0.088 0.000 1.223 58 L CB -0.454 41.550 42.059 -0.092 0.000 0.012 58 L HN 0.686 nan 8.230 nan 0.000 0.096 59 K N 1.519 121.867 120.400 -0.088 0.000 2.485 59 K HA 0.339 4.659 4.320 0.000 0.000 0.269 59 K C 1.034 177.575 176.600 -0.099 0.000 1.112 59 K CA 0.614 56.852 56.287 -0.080 0.000 0.842 59 K CB -0.313 32.150 32.500 -0.062 0.000 1.049 59 K HN 0.823 nan 8.250 nan 0.000 0.496 60 G N -0.858 107.895 108.800 -0.078 0.000 3.342 60 G HA2 0.021 3.981 3.960 0.000 0.000 0.252 60 G HA3 0.021 3.981 3.960 0.000 0.000 0.252 60 G C 0.160 175.022 174.900 -0.062 0.000 1.011 60 G CA -0.135 44.920 45.100 -0.075 0.000 0.869 60 G HN 0.468 nan 8.290 nan 0.000 0.514 61 N N -0.499 118.166 118.700 -0.058 0.000 2.431 61 N HA 0.426 5.166 4.740 0.000 0.000 0.289 61 N C 1.236 176.711 175.510 -0.058 0.000 1.277 61 N CA -0.285 52.735 53.050 -0.050 0.000 0.972 61 N CB 0.967 39.428 38.487 -0.043 0.000 1.143 61 N HN -0.111 nan 8.380 nan 0.000 0.578 62 K N -1.460 118.910 120.400 -0.050 0.000 2.494 62 K HA 0.032 4.352 4.320 0.000 0.000 0.201 62 K C 1.720 178.291 176.600 -0.049 0.000 1.338 62 K CA 0.625 56.883 56.287 -0.049 0.000 0.935 62 K CB -0.230 32.250 32.500 -0.034 0.000 1.514 62 K HN 0.677 nan 8.250 nan 0.000 0.490 63 T N 0.253 114.775 114.554 -0.053 0.000 2.929 63 T HA -0.080 4.270 4.350 0.000 0.000 0.271 63 T C 1.446 176.114 174.700 -0.053 0.000 1.085 63 T CA 1.392 63.457 62.100 -0.060 0.000 1.125 63 T CB -0.013 68.813 68.868 -0.070 0.000 0.874 63 T HN 0.066 nan 8.240 nan 0.000 0.494 64 E N 0.738 120.908 120.200 -0.049 0.000 2.075 64 E HA 0.166 4.516 4.350 0.000 0.000 0.190 64 E C 2.441 179.013 176.600 -0.047 0.000 0.969 64 E CA 0.510 56.883 56.400 -0.045 0.000 0.815 64 E CB -0.606 29.069 29.700 -0.041 0.000 0.776 64 E HN 0.268 nan 8.360 nan 0.000 0.457 65 V N 1.708 121.589 119.914 -0.056 0.000 2.252 65 V HA -0.218 3.902 4.120 0.000 0.000 0.249 65 V C 1.183 177.243 176.094 -0.057 0.000 1.056 65 V CA 1.352 63.612 62.300 -0.067 0.000 1.022 65 V CB -0.777 30.990 31.823 -0.092 0.000 0.641 65 V HN 0.324 nan 8.190 nan 0.000 0.445 66 A N -0.192 122.598 122.820 -0.050 0.000 2.537 66 A HA 0.340 4.660 4.320 0.000 0.000 0.260 66 A C 1.284 178.849 177.584 -0.032 0.000 1.082 66 A CA 1.239 53.258 52.037 -0.031 0.000 0.765 66 A CB -0.401 18.585 19.000 -0.023 0.000 1.019 66 A HN 0.620 nan 8.150 nan 0.000 0.507 67 R N 0.489 120.977 120.500 -0.021 0.000 1.214 67 R HA -0.176 4.164 4.340 0.000 0.000 0.049 67 R C 1.313 177.602 176.300 -0.018 0.000 0.947 67 R CA 0.922 57.008 56.100 -0.023 0.000 1.974 67 R CB -1.528 28.752 30.300 -0.033 0.000 0.298 67 R HN 0.671 nan 8.270 nan 0.000 0.722 68 Q N 1.118 120.902 119.800 -0.026 0.000 2.234 68 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 68 Q C 1.945 177.934 176.000 -0.019 0.000 0.980 68 Q CA 2.008 57.796 55.803 -0.025 0.000 0.869 68 Q CB -0.039 28.679 28.738 -0.034 0.000 0.912 68 Q HN 0.399 nan 8.270 nan 0.000 0.436 69 V N 0.602 120.504 119.914 -0.020 0.000 2.270 69 V HA -0.126 3.994 4.120 0.000 0.000 0.245 69 V C 2.067 178.170 176.094 0.015 0.000 1.043 69 V CA 2.357 64.652 62.300 -0.009 0.000 1.014 69 V CB -0.870 30.944 31.823 -0.015 0.000 0.645 69 V HN 0.427 nan 8.190 nan 0.000 0.447 70 G N 0.365 109.178 108.800 0.022 0.000 2.491 70 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 70 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 70 G C 1.659 176.575 174.900 0.026 0.000 1.180 70 G CA 1.061 46.182 45.100 0.036 0.000 0.774 70 G HN 0.489 nan 8.290 nan 0.000 0.562 71 R N 0.850 121.356 120.500 0.011 0.000 2.136 71 R HA -0.207 4.133 4.340 0.000 0.000 0.242 71 R C 2.998 179.305 176.300 0.012 0.000 1.131 71 R CA 1.660 57.764 56.100 0.008 0.000 0.937 71 R CB -1.294 29.005 30.300 -0.001 0.000 0.863 71 R HN 0.369 nan 8.270 nan 0.000 0.435 72 A N 1.782 124.607 122.820 0.010 0.000 1.884 72 A HA -0.208 4.112 4.320 0.000 0.000 0.219 72 A C 2.381 179.978 177.584 0.022 0.000 1.197 72 A CA 1.623 53.668 52.037 0.012 0.000 0.637 72 A CB -0.899 18.105 19.000 0.007 0.000 0.827 72 A HN 0.319 nan 8.150 nan 0.000 0.450 73 L N -0.857 120.385 121.223 0.032 0.000 1.978 73 L HA -0.305 4.035 4.340 0.000 0.000 0.218 73 L C 3.013 179.908 176.870 0.041 0.000 1.075 73 L CA 1.941 56.808 54.840 0.045 0.000 0.767 73 L CB -0.596 41.502 42.059 0.065 0.000 0.890 73 L HN 0.476 nan 8.230 nan 0.000 0.434 74 A N -0.784 122.060 122.820 0.039 0.000 1.927 74 A HA -0.298 4.022 4.320 0.000 0.000 0.220 74 A C 2.047 179.647 177.584 0.026 0.000 1.185 74 A CA 2.149 54.206 52.037 0.034 0.000 0.639 74 A CB -0.652 18.365 19.000 0.028 0.000 0.820 74 A HN 0.618 nan 8.150 nan 0.000 0.451 75 E N -0.466 119.746 120.200 0.021 0.000 2.007 75 E HA -0.206 4.144 4.350 0.000 0.000 0.194 75 E C 2.172 178.783 176.600 0.018 0.000 0.999 75 E CA 1.493 57.903 56.400 0.016 0.000 0.811 75 E CB -0.192 29.516 29.700 0.012 0.000 0.762 75 E HN 0.599 nan 8.360 nan 0.000 0.450 76 K N 0.532 120.944 120.400 0.020 0.000 2.044 76 K HA -0.212 4.108 4.320 0.000 0.000 0.210 76 K C 2.094 178.708 176.600 0.023 0.000 1.049 76 K CA 1.165 57.465 56.287 0.021 0.000 0.927 76 K CB -0.249 32.266 32.500 0.024 0.000 0.713 76 K HN 0.075 nan 8.250 nan 0.000 0.443 77 A N 1.767 124.603 122.820 0.028 0.000 1.862 77 A HA -0.236 4.084 4.320 0.000 0.000 0.214 77 A C 2.118 179.717 177.584 0.025 0.000 1.228 77 A CA 1.784 53.839 52.037 0.030 0.000 0.665 77 A CB -1.177 17.845 19.000 0.037 0.000 0.845 77 A HN 0.229 nan 8.150 nan 0.000 0.459 78 L N -0.747 120.490 121.223 0.023 0.000 2.085 78 L HA -0.349 3.991 4.340 0.000 0.000 0.218 78 L C 2.944 179.823 176.870 0.016 0.000 1.080 78 L CA 1.549 56.401 54.840 0.019 0.000 0.776 78 L CB -0.713 41.356 42.059 0.017 0.000 0.891 78 L HN 0.542 nan 8.230 nan 0.000 0.437 79 A N 0.079 122.908 122.820 0.016 0.000 2.194 79 A HA -0.105 4.215 4.320 0.000 0.000 0.220 79 A C 1.245 178.837 177.584 0.013 0.000 1.162 79 A CA 1.651 53.697 52.037 0.013 0.000 0.674 79 A CB -0.630 18.377 19.000 0.013 0.000 0.789 79 A HN 0.489 nan 8.150 nan 0.000 0.470 80 L N -5.443 115.789 121.223 0.015 0.000 3.059 80 L HA 0.721 5.061 4.340 0.000 0.000 0.298 80 L C 0.760 177.639 176.870 0.015 0.000 1.304 80 L CA 0.057 54.906 54.840 0.015 0.000 0.855 80 L CB -0.468 41.600 42.059 0.015 0.000 1.266 80 L HN 0.486 nan 8.230 nan 0.000 0.572 81 G N -0.169 108.640 108.800 0.015 0.000 2.253 81 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 81 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 81 G C 0.271 175.181 174.900 0.017 0.000 0.998 81 G CA 0.146 45.255 45.100 0.015 0.000 0.621 81 G HN 0.313 nan 8.290 nan 0.000 0.524 82 I N 1.577 122.159 120.570 0.021 0.000 2.576 82 I HA 0.232 4.402 4.170 0.000 0.000 0.288 82 I C 1.152 177.285 176.117 0.026 0.000 1.126 82 I CA 0.912 62.227 61.300 0.025 0.000 1.362 82 I CB 0.795 38.813 38.000 0.030 0.000 1.419 82 I HN 0.255 nan 8.210 nan 0.000 0.533 83 K N 3.761 124.176 120.400 0.025 0.000 2.431 83 K HA 0.132 4.452 4.320 0.000 0.000 0.213 83 K C 0.332 176.949 176.600 0.030 0.000 1.258 83 K CA -0.107 56.195 56.287 0.025 0.000 0.845 83 K CB 0.433 32.945 32.500 0.020 0.000 1.498 83 K HN 0.404 nan 8.250 nan 0.000 0.451 84 Q N 1.068 120.885 119.800 0.027 0.000 2.314 84 Q HA 0.208 4.548 4.340 0.000 0.000 0.258 84 Q C -0.596 175.426 176.000 0.038 0.000 0.954 84 Q CA -0.072 55.749 55.803 0.030 0.000 0.890 84 Q CB 1.320 30.073 28.738 0.023 0.000 1.210 84 Q HN 0.143 nan 8.270 nan 0.000 0.410 85 V N -1.350 118.593 119.914 0.048 0.000 3.130 85 V HA 0.968 5.088 4.120 0.000 0.000 0.308 85 V C -1.562 174.576 176.094 0.073 0.000 1.572 85 V CA -0.971 61.364 62.300 0.059 0.000 1.012 85 V CB 1.347 33.215 31.823 0.074 0.000 1.052 85 V HN 0.679 nan 8.190 nan 0.000 0.478 86 A N -0.324 122.551 122.820 0.091 0.000 2.427 86 A HA 0.852 5.172 4.320 0.000 0.000 0.298 86 A C -1.049 176.640 177.584 0.175 0.000 1.036 86 A CA -0.394 51.710 52.037 0.112 0.000 0.701 86 A CB 1.462 20.498 19.000 0.060 0.000 1.250 86 A HN 1.071 nan 8.150 nan 0.000 0.412 87 F N 1.562 121.546 119.950 0.057 0.000 2.050 87 F HA 0.464 4.991 4.527 0.000 0.000 0.254 87 F C 1.222 177.076 175.800 0.090 0.000 1.096 87 F CA 1.808 59.866 58.000 0.097 0.000 1.215 87 F CB 0.469 39.556 39.000 0.145 0.000 1.757 87 F HN 0.869 nan 8.300 nan 0.000 0.510 88 D N -0.975 119.040 120.400 -0.642 0.000 5.474 88 D HA -0.009 4.631 4.640 0.000 0.000 0.330 88 D C -1.052 174.904 176.300 -0.573 0.000 1.929 88 D CA 0.098 53.783 54.000 -0.525 0.000 0.924 88 D CB -0.342 40.213 40.800 -0.407 0.000 2.229 88 D HN 0.365 nan 8.370 nan 0.000 0.602 89 R N 1.435 121.605 120.500 -0.550 0.000 3.753 89 R HA -0.005 4.335 4.340 0.000 0.000 0.108 89 R C 1.204 177.333 176.300 -0.284 0.000 0.844 89 R CA 1.636 57.580 56.100 -0.260 0.000 0.820 89 R CB -1.005 29.250 30.300 -0.075 0.000 1.789 89 R HN 0.555 nan 8.270 nan 0.000 0.216 90 G N 6.132 114.731 108.800 -0.335 0.000 3.569 90 G HA2 -0.329 3.631 3.960 0.000 0.000 0.224 90 G HA3 -0.329 3.631 3.960 0.000 0.000 0.224 90 G C -1.131 173.494 174.900 -0.457 0.000 1.013 90 G CA 0.844 45.688 45.100 -0.426 0.000 0.737 90 G HN 0.698 nan 8.290 nan 0.000 1.230 91 P HA -0.003 nan 4.420 nan 0.000 0.247 91 P C 1.250 178.729 177.300 0.298 0.000 1.225 91 P CA 0.773 63.814 63.100 -0.099 0.000 0.768 91 P CB -0.394 31.155 31.700 -0.251 0.000 1.020 92 Y N 0.997 121.294 120.300 -0.005 0.000 2.624 92 Y HA -0.410 4.140 4.550 0.000 0.000 0.241 92 Y C 1.427 177.415 175.900 0.147 0.000 1.418 92 Y CA 1.453 59.610 58.100 0.094 0.000 0.956 92 Y CB -2.275 36.263 38.460 0.130 0.000 0.745 92 Y HN 0.095 nan 8.280 nan 0.000 0.550 93 K N -0.513 120.094 120.400 0.346 0.000 3.013 93 K HA -0.327 3.993 4.320 0.000 0.000 0.275 93 K C -0.120 176.324 176.600 -0.260 0.000 1.086 93 K CA 1.150 57.390 56.287 -0.078 0.000 0.814 93 K CB -2.521 30.045 32.500 0.110 0.000 1.212 93 K HN 0.753 nan 8.250 nan 0.000 0.468 94 Y N 0.566 120.462 120.300 -0.674 0.000 3.040 94 Y HA -0.315 4.235 4.550 0.000 0.000 0.228 94 Y C 0.582 176.438 175.900 -0.074 0.000 1.173 94 Y CA 1.770 59.700 58.100 -0.283 0.000 0.828 94 Y CB -0.475 37.782 38.460 -0.339 0.000 1.230 94 Y HN 0.496 nan 8.280 nan 0.000 0.352 95 H N 1.637 120.537 119.070 -0.283 0.000 4.158 95 H HA 0.453 5.009 4.556 0.000 0.000 0.401 95 H C 1.435 176.620 175.328 -0.238 0.000 1.523 95 H CA -0.021 55.903 56.048 -0.206 0.000 1.010 95 H CB 0.286 29.998 29.762 -0.084 0.000 1.283 95 H HN 0.374 nan 8.280 nan 0.000 0.771 96 G N 1.048 109.635 108.800 -0.355 0.000 3.026 96 G HA2 -0.355 3.605 3.960 0.000 0.000 0.247 96 G HA3 -0.355 3.605 3.960 0.000 0.000 0.247 96 G C -0.182 174.604 174.900 -0.190 0.000 1.106 96 G CA 1.846 46.741 45.100 -0.341 0.000 0.754 96 G HN 0.874 nan 8.290 nan 0.000 0.899 97 R N -0.705 119.711 120.500 -0.140 0.000 2.526 97 R HA 0.348 4.688 4.340 0.000 0.000 0.319 97 R C -1.104 175.135 176.300 -0.101 0.000 0.888 97 R CA 0.156 56.217 56.100 -0.065 0.000 1.127 97 R CB 0.121 30.429 30.300 0.013 0.000 0.888 97 R HN 0.356 nan 8.270 nan 0.000 0.410 98 V N 3.291 123.136 119.914 -0.114 0.000 2.915 98 V HA 0.081 4.201 4.120 0.000 0.000 0.273 98 V C -1.256 174.736 176.094 -0.169 0.000 1.538 98 V CA -1.105 61.043 62.300 -0.254 0.000 0.946 98 V CB 2.379 33.943 31.823 -0.432 0.000 1.183 98 V HN 0.800 nan 8.190 nan 0.000 0.446 99 K N 3.725 124.008 120.400 -0.195 0.000 2.778 99 K HA 0.493 4.813 4.320 0.000 0.000 0.238 99 K C 0.438 176.949 176.600 -0.148 0.000 1.233 99 K CA -0.028 56.188 56.287 -0.118 0.000 1.195 99 K CB 0.885 33.366 32.500 -0.033 0.000 1.743 99 K HN 0.786 nan 8.250 nan 0.000 0.418 100 A N 2.913 125.651 122.820 -0.137 0.000 2.901 100 A HA 0.095 4.415 4.320 0.000 0.000 0.289 100 A C 0.041 177.595 177.584 -0.051 0.000 1.779 100 A CA 0.100 52.091 52.037 -0.077 0.000 1.352 100 A CB -0.531 18.432 19.000 -0.062 0.000 1.008 100 A HN 0.530 nan 8.150 nan 0.000 0.596 101 L N 2.352 123.549 121.223 -0.043 0.000 2.436 101 L HA 0.731 5.071 4.340 0.000 0.000 0.268 101 L C 0.414 177.277 176.870 -0.010 0.000 0.974 101 L CA -0.098 54.727 54.840 -0.024 0.000 0.826 101 L CB 1.306 43.353 42.059 -0.021 0.000 1.291 101 L HN 0.652 nan 8.230 nan 0.000 0.406 102 A N 3.721 126.537 122.820 -0.005 0.000 2.290 102 A HA 0.256 4.576 4.320 0.000 0.000 0.308 102 A C 0.908 178.497 177.584 0.007 0.000 1.246 102 A CA 1.271 53.309 52.037 0.001 0.000 0.929 102 A CB -0.079 18.921 19.000 0.001 0.000 1.125 102 A HN 1.012 nan 8.150 nan 0.000 0.522 103 E N -2.653 117.553 120.200 0.009 0.000 3.696 103 E HA -0.213 4.137 4.350 0.000 0.000 0.252 103 E C 0.873 177.485 176.600 0.019 0.000 1.209 103 E CA 1.680 58.089 56.400 0.014 0.000 2.005 103 E CB -2.181 27.530 29.700 0.018 0.000 1.760 103 E HN 1.624 nan 8.360 nan 0.000 0.371 104 G N 0.439 109.255 108.800 0.027 0.000 2.491 104 G HA2 0.360 4.320 3.960 0.000 0.000 0.238 104 G HA3 0.360 4.320 3.960 0.000 0.000 0.238 104 G C 0.789 175.708 174.900 0.031 0.000 1.277 104 G CA 0.681 45.801 45.100 0.034 0.000 0.851 104 G HN 0.587 nan 8.290 nan 0.000 0.573 105 A N 2.238 125.077 122.820 0.031 0.000 2.238 105 A HA 0.093 4.413 4.320 0.000 0.000 0.208 105 A C 2.266 179.870 177.584 0.034 0.000 1.177 105 A CA 0.490 52.542 52.037 0.027 0.000 0.804 105 A CB -0.272 18.741 19.000 0.022 0.000 0.823 105 A HN 0.639 nan 8.150 nan 0.000 0.482 106 R N 0.368 120.898 120.500 0.049 0.000 2.244 106 R HA -0.184 4.156 4.340 0.000 0.000 0.252 106 R C -0.013 176.322 176.300 0.058 0.000 1.177 106 R CA 1.634 57.775 56.100 0.069 0.000 1.004 106 R CB -0.522 29.843 30.300 0.107 0.000 0.873 106 R HN 0.580 nan 8.270 nan 0.000 0.469 107 E N -3.484 116.736 120.200 0.035 0.000 8.052 107 E HA -0.211 4.139 4.350 0.000 0.000 0.466 107 E C 0.240 176.843 176.600 0.004 0.000 0.765 107 E CA 1.667 58.077 56.400 0.016 0.000 1.332 107 E CB -0.945 28.762 29.700 0.013 0.000 0.986 107 E HN 0.453 nan 8.360 nan 0.000 0.275 108 G N 0.623 109.414 108.800 -0.016 0.000 2.179 108 G HA2 0.237 4.197 3.960 0.000 0.000 0.220 108 G HA3 0.237 4.197 3.960 0.000 0.000 0.220 108 G C 0.639 175.528 174.900 -0.019 0.000 0.990 108 G CA 0.490 45.568 45.100 -0.037 0.000 0.646 108 G HN 1.597 nan 8.290 nan 0.000 0.517 109 G N 0.000 108.786 108.800 -0.024 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925