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 3oh7_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 0.000 176.597 176.600 -0.006 0.000 0.988 11 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 11 K CB 0.000 32.428 32.500 -0.121 0.000 1.064 12 F N 2.672 122.626 119.950 0.006 0.000 2.377 12 F HA 0.432 4.959 4.527 0.000 0.000 0.360 12 F C 1.428 177.229 175.800 0.001 0.000 1.147 12 F CA -1.017 56.989 58.000 0.011 0.000 1.170 12 F CB 0.666 39.680 39.000 0.024 0.000 1.339 12 F HN 0.468 nan 8.300 nan 0.000 0.552 13 R N 1.738 122.288 120.500 0.083 0.000 2.187 13 R HA 0.000 4.340 4.340 0.000 0.000 0.215 13 R C 1.105 177.449 176.300 0.075 0.000 1.106 13 R CA 1.088 57.205 56.100 0.029 0.000 0.869 13 R CB -1.091 29.224 30.300 0.025 0.000 0.789 13 R HN 0.596 nan 8.270 nan 0.000 0.447 14 V N -0.791 119.172 119.914 0.082 0.000 0.664 14 V HA -0.346 3.774 4.120 0.000 0.000 0.092 14 V C -0.792 175.313 176.094 0.019 0.000 1.163 14 V CA 1.819 64.163 62.300 0.074 0.000 3.184 14 V CB -0.903 31.000 31.823 0.134 0.000 0.393 14 V HN 0.748 nan 8.190 nan 0.000 0.378 15 R N 0.352 120.851 120.500 -0.002 0.000 2.939 15 R HA -0.203 4.137 4.340 0.000 0.000 0.255 15 R C 0.257 176.527 176.300 -0.051 0.000 0.882 15 R CA 1.041 57.121 56.100 -0.033 0.000 0.658 15 R CB -2.457 27.829 30.300 -0.023 0.000 1.447 15 R HN 0.855 nan 8.270 nan 0.000 0.506 16 N N 1.170 119.808 118.700 -0.104 0.000 2.300 16 N HA -0.041 4.699 4.740 0.000 0.000 0.179 16 N C 0.746 176.187 175.510 -0.116 0.000 1.016 16 N CA 0.687 53.655 53.050 -0.136 0.000 0.876 16 N CB 0.086 38.385 38.487 -0.313 0.000 0.979 16 N HN 0.422 nan 8.380 nan 0.000 0.432 17 R N 0.650 121.076 120.500 -0.122 0.000 3.127 17 R HA -0.074 4.266 4.340 0.000 0.000 0.290 17 R C 0.795 177.062 176.300 -0.056 0.000 1.089 17 R CA -0.063 55.987 56.100 -0.084 0.000 1.188 17 R CB -0.068 30.186 30.300 -0.077 0.000 1.175 17 R HN -0.064 nan 8.270 nan 0.000 0.550 18 I N -0.901 119.644 120.570 -0.042 0.000 4.519 18 I HA -0.421 3.749 4.170 0.000 0.000 0.056 18 I C 1.372 177.476 176.117 -0.023 0.000 0.610 18 I CA 2.385 63.667 61.300 -0.029 0.000 0.951 18 I CB -0.978 37.007 38.000 -0.027 0.000 0.858 18 I HN 0.846 nan 8.210 nan 0.000 0.164 19 K N 1.439 121.824 120.400 -0.025 0.000 2.668 19 K HA -0.030 4.290 4.320 0.000 0.000 0.204 19 K C -0.156 176.435 176.600 -0.016 0.000 1.016 19 K CA 0.197 56.475 56.287 -0.016 0.000 1.131 19 K CB 0.038 32.532 32.500 -0.012 0.000 0.891 19 K HN 0.096 nan 8.250 nan 0.000 0.499 20 R N 0.345 120.832 120.500 -0.022 0.000 2.215 20 R HA 0.142 4.482 4.340 0.000 0.000 0.336 20 R C 0.125 176.420 176.300 -0.009 0.000 0.996 20 R CA -0.163 55.927 56.100 -0.016 0.000 0.847 20 R CB 1.379 31.663 30.300 -0.027 0.000 1.127 20 R HN 0.050 nan 8.270 nan 0.000 0.465 21 T N -0.136 114.417 114.554 -0.001 0.000 3.138 21 T HA 0.067 4.417 4.350 0.000 0.000 0.245 21 T C 1.142 175.844 174.700 0.004 0.000 0.982 21 T CA 0.522 62.622 62.100 0.000 0.000 1.134 21 T CB 0.198 69.067 68.868 0.001 0.000 1.032 21 T HN 0.660 nan 8.240 nan 0.000 0.442 22 G N 2.788 111.593 108.800 0.008 0.000 3.180 22 G HA2 0.340 4.300 3.960 0.000 0.000 0.252 22 G HA3 0.340 4.300 3.960 0.000 0.000 0.252 22 G C 0.036 174.944 174.900 0.013 0.000 0.871 22 G CA -0.179 44.928 45.100 0.011 0.000 1.979 22 G HN 0.361 nan 8.290 nan 0.000 0.624 23 R N -1.214 119.292 120.500 0.009 0.000 3.472 23 R HA -0.179 4.161 4.340 0.000 0.000 0.618 23 R C -0.102 176.208 176.300 0.016 0.000 0.316 23 R CA 0.121 56.227 56.100 0.010 0.000 1.901 23 R CB -0.345 29.962 30.300 0.011 0.000 0.965 23 R HN 0.436 nan 8.270 nan 0.000 0.608 24 L N 0.088 121.320 121.223 0.015 0.000 3.177 24 L HA -0.214 4.126 4.340 0.000 0.000 0.640 24 L C 0.396 177.280 176.870 0.025 0.000 1.018 24 L CA 1.343 56.196 54.840 0.021 0.000 1.288 24 L CB -0.904 41.172 42.059 0.029 0.000 1.594 24 L HN 0.695 nan 8.230 nan 0.000 0.796 25 R N 3.224 123.732 120.500 0.013 0.000 2.312 25 R HA 0.577 4.917 4.340 0.000 0.000 0.311 25 R C -0.036 176.266 176.300 0.005 0.000 1.004 25 R CA -0.755 55.345 56.100 -0.000 0.000 0.902 25 R CB 1.043 31.328 30.300 -0.025 0.000 1.073 25 R HN 0.493 nan 8.270 nan 0.000 0.457 26 L N 4.066 125.290 121.223 0.002 0.000 2.407 26 L HA 0.321 4.661 4.340 0.000 0.000 0.261 26 L C -0.897 175.898 176.870 -0.125 0.000 1.108 26 L CA -0.037 54.808 54.840 0.009 0.000 0.995 26 L CB 0.984 43.126 42.059 0.138 0.000 1.349 26 L HN 0.655 nan 8.230 nan 0.000 0.423 27 S N 1.751 117.404 115.700 -0.078 0.000 2.548 27 S HA 0.284 4.754 4.470 0.000 0.000 0.277 27 S C 0.726 175.305 174.600 -0.034 0.000 1.315 27 S CA -0.713 57.428 58.200 -0.098 0.000 1.050 27 S CB 1.782 64.953 63.200 -0.049 0.000 0.918 27 S HN 0.426 nan 8.310 nan 0.000 0.497 28 V N 2.774 122.663 119.914 -0.042 0.000 3.324 28 V HA 0.530 4.650 4.120 0.000 0.000 0.192 28 V C 0.082 176.312 176.094 0.228 0.000 1.223 28 V CA -0.156 62.192 62.300 0.081 0.000 1.400 28 V CB -0.548 31.316 31.823 0.069 0.000 1.277 28 V HN 0.967 nan 8.190 nan 0.000 0.486 29 F N 1.424 121.381 119.950 0.010 0.000 2.169 29 F HA -0.080 4.447 4.527 0.000 0.000 0.526 29 F C -0.385 175.435 175.800 0.033 0.000 1.294 29 F CA -0.499 57.496 58.000 -0.009 0.000 1.686 29 F CB -0.109 38.841 39.000 -0.084 0.000 2.697 29 F HN 0.496 nan 8.300 nan 0.000 0.724 30 R N 5.513 125.859 120.500 -0.256 0.000 2.265 30 R HA 0.699 5.039 4.340 0.000 0.000 0.319 30 R C -0.029 175.945 176.300 -0.544 0.000 1.006 30 R CA 0.402 56.322 56.100 -0.300 0.000 0.880 30 R CB 1.782 32.031 30.300 -0.085 0.000 1.077 30 R HN 0.475 nan 8.270 nan 0.000 0.454 31 S N 2.600 117.981 115.700 -0.531 0.000 2.136 31 S HA 0.197 4.667 4.470 0.000 0.000 0.205 31 S C 0.826 175.338 174.600 -0.146 0.000 1.346 31 S CA 0.141 58.094 58.200 -0.411 0.000 1.084 31 S CB -0.082 63.001 63.200 -0.194 0.000 0.767 31 S HN 0.685 nan 8.310 nan 0.000 0.423 32 L N -0.489 120.700 121.223 -0.057 0.000 2.685 32 L HA 0.359 4.699 4.340 0.000 0.000 0.235 32 L C 2.085 178.972 176.870 0.027 0.000 1.070 32 L CA 0.218 55.052 54.840 -0.010 0.000 0.888 32 L CB -0.099 41.962 42.059 0.003 0.000 1.203 32 L HN 0.369 nan 8.230 nan 0.000 0.499 33 K N -1.046 119.398 120.400 0.073 0.000 2.306 33 K HA 0.225 4.545 4.320 0.000 0.000 0.200 33 K C 0.674 177.464 176.600 0.317 0.000 1.083 33 K CA 0.675 57.077 56.287 0.193 0.000 0.959 33 K CB 0.397 33.047 32.500 0.249 0.000 0.994 33 K HN 0.293 nan 8.250 nan 0.000 0.492 34 H N -1.269 117.807 119.070 0.010 0.000 3.424 34 H HA 0.491 5.047 4.556 0.000 0.000 0.249 34 H C -0.533 174.807 175.328 0.019 0.000 1.664 34 H CA -1.034 55.029 56.048 0.026 0.000 1.629 34 H CB 2.170 31.976 29.762 0.074 0.000 1.444 34 H HN -0.108 nan 8.280 nan 0.000 0.927 35 I N 1.361 122.096 120.570 0.274 0.000 2.693 35 I HA 0.039 4.209 4.170 0.000 0.000 0.271 35 I C -1.744 174.575 176.117 0.337 0.000 1.408 35 I CA -0.419 60.998 61.300 0.195 0.000 1.179 35 I CB 0.281 38.317 38.000 0.059 0.000 1.497 35 I HN 0.399 nan 8.210 nan 0.000 0.434 36 Y N 5.533 125.843 120.300 0.017 0.000 2.408 36 Y HA 0.866 5.416 4.550 0.000 0.000 0.324 36 Y C 0.600 176.568 175.900 0.113 0.000 1.302 36 Y CA -1.714 56.446 58.100 0.100 0.000 1.384 36 Y CB 0.900 39.464 38.460 0.173 0.000 1.367 36 Y HN 0.585 nan 8.280 nan 0.000 0.525 37 A N 0.824 123.810 122.820 0.278 0.000 2.491 37 A HA 0.552 4.872 4.320 0.000 0.000 0.293 37 A C -1.358 176.312 177.584 0.142 0.000 1.047 37 A CA -0.687 51.460 52.037 0.184 0.000 0.735 37 A CB 1.318 20.411 19.000 0.154 0.000 1.281 37 A HN 0.720 nan 8.150 nan 0.000 0.398 38 Q N 2.022 121.887 119.800 0.108 0.000 2.330 38 Q HA 0.503 4.843 4.340 0.000 0.000 0.269 38 Q C -1.141 174.890 176.000 0.053 0.000 1.022 38 Q CA -0.703 55.147 55.803 0.078 0.000 0.796 38 Q CB 1.599 30.377 28.738 0.067 0.000 1.271 38 Q HN 0.681 nan 8.270 nan 0.000 0.450 39 I N 5.702 126.303 120.570 0.052 0.000 2.291 39 I HA 0.268 4.438 4.170 0.000 0.000 0.292 39 I C -0.148 175.986 176.117 0.029 0.000 1.064 39 I CA -0.029 61.296 61.300 0.042 0.000 1.269 39 I CB 0.340 38.369 38.000 0.048 0.000 1.418 39 I HN 0.577 nan 8.210 nan 0.000 0.485 40 I N 5.172 125.753 120.570 0.018 0.000 2.412 40 I HA 0.216 4.386 4.170 0.000 0.000 0.296 40 I C -0.048 176.073 176.117 0.007 0.000 0.987 40 I CA -0.697 60.608 61.300 0.009 0.000 1.180 40 I CB 1.902 39.900 38.000 -0.003 0.000 1.340 40 I HN 0.407 nan 8.210 nan 0.000 0.455 41 D N 4.936 125.340 120.400 0.007 0.000 2.412 41 D HA 0.277 4.917 4.640 0.000 0.000 0.224 41 D C -0.479 175.821 176.300 -0.000 0.000 1.093 41 D CA -0.253 53.750 54.000 0.005 0.000 0.850 41 D CB 0.762 41.566 40.800 0.007 0.000 1.046 41 D HN 0.391 nan 8.370 nan 0.000 0.507 42 D N 1.840 122.237 120.400 -0.004 0.000 2.440 42 D HA 0.214 4.854 4.640 0.000 0.000 0.269 42 D C 0.728 177.025 176.300 -0.005 0.000 1.249 42 D CA -0.386 53.609 54.000 -0.007 0.000 1.055 42 D CB 0.364 41.157 40.800 -0.012 0.000 1.104 42 D HN 0.471 nan 8.370 nan 0.000 0.561 43 E N -1.595 118.601 120.200 -0.007 0.000 3.812 43 E HA -0.333 4.017 4.350 0.000 0.000 0.321 43 E C 0.489 177.087 176.600 -0.004 0.000 0.674 43 E CA 1.369 57.766 56.400 -0.005 0.000 1.113 43 E CB -0.422 29.276 29.700 -0.003 0.000 1.602 43 E HN 0.243 nan 8.360 nan 0.000 0.440 44 K N -0.743 119.655 120.400 -0.003 0.000 2.609 44 K HA 0.207 4.527 4.320 0.000 0.000 0.195 44 K C 0.185 176.783 176.600 -0.003 0.000 1.144 44 K CA 0.571 56.857 56.287 -0.002 0.000 1.084 44 K CB 1.132 33.632 32.500 0.000 0.000 0.877 44 K HN 0.187 nan 8.250 nan 0.000 0.540 45 G N 1.514 110.311 108.800 -0.006 0.000 2.359 45 G HA2 -0.230 3.730 3.960 0.000 0.000 0.278 45 G HA3 -0.230 3.730 3.960 0.000 0.000 0.278 45 G C -0.277 174.620 174.900 -0.005 0.000 0.872 45 G CA 0.903 45.998 45.100 -0.008 0.000 1.185 45 G HN 0.145 nan 8.290 nan 0.000 0.474 46 V N -0.422 119.491 119.914 -0.002 0.000 3.049 46 V HA 0.715 4.835 4.120 0.000 0.000 0.309 46 V C 0.191 176.288 176.094 0.006 0.000 1.148 46 V CA -0.670 61.631 62.300 0.003 0.000 0.990 46 V CB 2.612 34.438 31.823 0.004 0.000 1.039 46 V HN 0.350 nan 8.190 nan 0.000 0.430 47 T N 3.572 118.132 114.554 0.010 0.000 2.823 47 T HA 0.609 4.959 4.350 0.000 0.000 0.279 47 T C 0.342 175.054 174.700 0.020 0.000 0.998 47 T CA -0.197 61.913 62.100 0.017 0.000 0.994 47 T CB 1.648 70.529 68.868 0.021 0.000 0.960 47 T HN 0.410 nan 8.240 nan 0.000 0.448 48 L N 2.355 123.592 121.223 0.023 0.000 2.609 48 L HA 0.386 4.726 4.340 0.000 0.000 0.230 48 L C -0.131 176.755 176.870 0.027 0.000 1.064 48 L CA 0.204 55.057 54.840 0.023 0.000 0.873 48 L CB 0.609 42.681 42.059 0.021 0.000 1.139 48 L HN 0.376 nan 8.230 nan 0.000 0.490 49 V N -0.605 119.329 119.914 0.034 0.000 2.612 49 V HA 0.520 4.640 4.120 0.000 0.000 0.301 49 V C -0.652 175.470 176.094 0.048 0.000 1.059 49 V CA -0.670 61.653 62.300 0.038 0.000 0.886 49 V CB 1.598 33.444 31.823 0.039 0.000 1.007 49 V HN 0.099 nan 8.190 nan 0.000 0.426 50 S N 2.502 118.231 115.700 0.048 0.000 2.621 50 S HA 0.996 5.466 4.470 0.000 0.000 0.302 50 S C -0.200 174.434 174.600 0.056 0.000 1.093 50 S CA -0.496 57.741 58.200 0.062 0.000 1.017 50 S CB 2.258 65.496 63.200 0.063 0.000 1.077 50 S HN 1.623 nan 8.310 nan 0.000 0.517 51 A N 1.125 123.986 122.820 0.068 0.000 2.562 51 A HA 0.677 4.997 4.320 0.000 0.000 0.305 51 A C -0.439 177.174 177.584 0.048 0.000 1.059 51 A CA -0.465 51.599 52.037 0.045 0.000 0.835 51 A CB 0.556 19.584 19.000 0.046 0.000 1.299 51 A HN 1.373 nan 8.150 nan 0.000 0.392 52 S N 0.854 116.544 115.700 -0.017 0.000 2.806 52 S HA 0.866 5.336 4.470 0.000 0.000 0.306 52 S C 0.725 175.234 174.600 -0.151 0.000 1.167 52 S CA 0.331 58.475 58.200 -0.094 0.000 0.847 52 S CB 1.276 64.308 63.200 -0.280 0.000 1.216 52 S HN 1.933 nan 8.310 nan 0.000 0.532 53 S N -0.443 115.114 115.700 -0.239 0.000 2.074 53 S HA 0.148 4.618 4.470 0.000 0.000 0.169 53 S C 1.445 175.856 174.600 -0.316 0.000 1.394 53 S CA 0.084 58.148 58.200 -0.227 0.000 1.971 53 S CB -0.701 62.396 63.200 -0.172 0.000 0.449 53 S HN 0.710 nan 8.310 nan 0.000 0.364 54 L N 1.367 122.213 121.223 -0.628 0.000 2.353 54 L HA 0.138 4.479 4.340 0.000 0.000 0.220 54 L C 2.196 178.936 176.870 -0.217 0.000 1.133 54 L CA 1.825 56.316 54.840 -0.581 0.000 0.798 54 L CB -1.847 39.559 42.059 -1.088 0.000 0.922 54 L HN 0.695 nan 8.230 nan 0.000 0.445 55 A N -1.069 121.688 122.820 -0.105 0.000 2.252 55 A HA -0.037 4.283 4.320 0.000 0.000 0.207 55 A C 2.028 179.545 177.584 -0.111 0.000 1.194 55 A CA 0.640 52.633 52.037 -0.073 0.000 0.809 55 A CB -0.262 18.640 19.000 -0.163 0.000 0.814 55 A HN 0.517 nan 8.150 nan 0.000 0.482 56 L N -2.348 118.797 121.223 -0.130 0.000 2.296 56 L HA 0.354 4.694 4.340 0.000 0.000 0.193 56 L C 1.271 178.098 176.870 -0.073 0.000 1.123 56 L CA 1.538 56.325 54.840 -0.088 0.000 0.805 56 L CB 0.040 42.046 42.059 -0.087 0.000 1.004 56 L HN 0.324 nan 8.230 nan 0.000 0.478 57 K N -2.244 118.101 120.400 -0.093 0.000 2.014 57 K HA 0.161 4.481 4.320 0.000 0.000 0.305 57 K C -1.328 175.210 176.600 -0.103 0.000 1.580 57 K CA -0.025 56.215 56.287 -0.079 0.000 0.794 57 K CB -0.273 32.196 32.500 -0.052 0.000 3.275 57 K HN -0.088 nan 8.250 nan 0.000 1.056 58 L N 3.128 124.303 121.223 -0.080 0.000 2.931 58 L HA -0.181 4.159 4.340 0.000 0.000 0.514 58 L C -0.874 175.937 176.870 -0.097 0.000 1.002 58 L CA 1.792 56.582 54.840 -0.083 0.000 1.270 58 L CB -0.903 41.104 42.059 -0.086 0.000 1.204 58 L HN 0.691 nan 8.230 nan 0.000 0.600 59 K N 2.152 122.509 120.400 -0.073 0.000 2.425 59 K HA -0.148 4.172 4.320 0.000 0.000 0.435 59 K C 0.895 177.447 176.600 -0.080 0.000 1.472 59 K CA 1.379 57.625 56.287 -0.067 0.000 1.101 59 K CB -0.556 31.909 32.500 -0.060 0.000 1.409 59 K HN 0.996 nan 8.250 nan 0.000 0.885 60 G N 0.312 109.076 108.800 -0.061 0.000 3.839 60 G HA2 0.107 4.067 3.960 0.000 0.000 0.286 60 G HA3 0.107 4.067 3.960 0.000 0.000 0.286 60 G C -0.380 174.493 174.900 -0.045 0.000 1.005 60 G CA 0.001 45.068 45.100 -0.055 0.000 0.824 60 G HN 0.502 nan 8.290 nan 0.000 0.489 61 N N -0.229 118.442 118.700 -0.049 0.000 2.472 61 N HA 0.405 5.145 4.740 0.000 0.000 0.289 61 N C 1.305 176.784 175.510 -0.052 0.000 1.156 61 N CA -0.657 52.366 53.050 -0.044 0.000 0.940 61 N CB 1.524 39.987 38.487 -0.040 0.000 1.200 61 N HN -0.213 nan 8.380 nan 0.000 0.511 62 K N -0.033 120.339 120.400 -0.046 0.000 2.065 62 K HA -0.007 4.313 4.320 0.000 0.000 0.211 62 K C 1.920 178.488 176.600 -0.054 0.000 1.025 62 K CA 1.638 57.896 56.287 -0.047 0.000 0.948 62 K CB -1.153 31.324 32.500 -0.039 0.000 0.798 62 K HN 0.827 nan 8.250 nan 0.000 0.450 63 T N 0.542 115.060 114.554 -0.061 0.000 2.680 63 T HA -0.230 4.120 4.350 0.000 0.000 0.268 63 T C 1.874 176.536 174.700 -0.063 0.000 1.033 63 T CA 1.835 63.891 62.100 -0.073 0.000 1.152 63 T CB -0.356 68.458 68.868 -0.090 0.000 0.859 63 T HN 0.160 nan 8.240 nan 0.000 0.452 64 E N 0.727 120.893 120.200 -0.056 0.000 2.012 64 E HA -0.052 4.298 4.350 0.000 0.000 0.197 64 E C 2.469 179.040 176.600 -0.049 0.000 1.007 64 E CA 1.339 57.709 56.400 -0.050 0.000 0.816 64 E CB -0.872 28.801 29.700 -0.046 0.000 0.762 64 E HN 0.346 nan 8.360 nan 0.000 0.451 65 V N 1.129 121.010 119.914 -0.055 0.000 2.231 65 V HA -0.282 3.838 4.120 0.000 0.000 0.248 65 V C 1.340 177.405 176.094 -0.049 0.000 1.054 65 V CA 1.575 63.839 62.300 -0.061 0.000 1.015 65 V CB -0.855 30.917 31.823 -0.085 0.000 0.638 65 V HN 0.409 nan 8.190 nan 0.000 0.444 66 A N 0.270 123.063 122.820 -0.044 0.000 3.052 66 A HA 0.203 4.523 4.320 0.000 0.000 0.285 66 A C 1.438 179.005 177.584 -0.028 0.000 1.928 66 A CA 1.447 53.468 52.037 -0.026 0.000 1.453 66 A CB -0.783 18.201 19.000 -0.027 0.000 0.970 66 A HN 0.629 nan 8.150 nan 0.000 0.603 67 R N -0.594 119.894 120.500 -0.020 0.000 1.979 67 R HA -0.103 4.237 4.340 0.000 0.000 0.028 67 R C 1.104 177.395 176.300 -0.016 0.000 0.822 67 R CA 0.486 56.574 56.100 -0.021 0.000 3.465 67 R CB -0.890 29.388 30.300 -0.036 0.000 0.778 67 R HN 0.545 nan 8.270 nan 0.000 0.573 68 Q N 1.248 121.034 119.800 -0.024 0.000 2.248 68 Q HA -0.131 4.209 4.340 0.000 0.000 0.208 68 Q C 1.909 177.899 176.000 -0.016 0.000 0.984 68 Q CA 2.051 57.840 55.803 -0.023 0.000 0.875 68 Q CB -0.016 28.703 28.738 -0.033 0.000 0.910 68 Q HN 0.333 nan 8.270 nan 0.000 0.433 69 V N 0.446 120.351 119.914 -0.014 0.000 2.244 69 V HA -0.136 3.984 4.120 0.000 0.000 0.244 69 V C 2.070 178.177 176.094 0.021 0.000 1.042 69 V CA 2.406 64.705 62.300 -0.001 0.000 1.006 69 V CB -0.961 30.863 31.823 0.002 0.000 0.641 69 V HN 0.427 nan 8.190 nan 0.000 0.446 70 G N 0.521 109.339 108.800 0.030 0.000 2.599 70 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 70 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 70 G C 1.647 176.566 174.900 0.032 0.000 1.193 70 G CA 1.252 46.379 45.100 0.045 0.000 0.778 70 G HN 0.531 nan 8.290 nan 0.000 0.589 71 R N 0.776 121.285 120.500 0.015 0.000 2.136 71 R HA -0.208 4.132 4.340 0.000 0.000 0.242 71 R C 3.004 179.312 176.300 0.014 0.000 1.131 71 R CA 1.668 57.775 56.100 0.010 0.000 0.937 71 R CB -1.244 29.057 30.300 0.000 0.000 0.863 71 R HN 0.374 nan 8.270 nan 0.000 0.435 72 A N 1.675 124.501 122.820 0.010 0.000 1.927 72 A HA -0.198 4.122 4.320 0.000 0.000 0.220 72 A C 2.349 179.946 177.584 0.021 0.000 1.185 72 A CA 1.453 53.496 52.037 0.010 0.000 0.639 72 A CB -0.737 18.265 19.000 0.004 0.000 0.820 72 A HN 0.301 nan 8.150 nan 0.000 0.451 73 L N -0.914 120.328 121.223 0.032 0.000 1.956 73 L HA -0.275 4.065 4.340 0.000 0.000 0.216 73 L C 3.073 179.967 176.870 0.040 0.000 1.073 73 L CA 1.689 56.556 54.840 0.044 0.000 0.762 73 L CB -0.641 41.457 42.059 0.065 0.000 0.889 73 L HN 0.474 nan 8.230 nan 0.000 0.433 74 A N -0.456 122.387 122.820 0.040 0.000 1.881 74 A HA -0.350 3.970 4.320 0.000 0.000 0.219 74 A C 1.983 179.583 177.584 0.026 0.000 1.215 74 A CA 2.373 54.431 52.037 0.034 0.000 0.648 74 A CB -0.955 18.062 19.000 0.029 0.000 0.832 74 A HN 0.606 nan 8.150 nan 0.000 0.455 75 E N -0.652 119.560 120.200 0.020 0.000 2.045 75 E HA -0.293 4.057 4.350 0.000 0.000 0.212 75 E C 2.161 178.771 176.600 0.017 0.000 1.039 75 E CA 1.959 58.369 56.400 0.016 0.000 0.860 75 E CB -0.268 29.438 29.700 0.011 0.000 0.776 75 E HN 0.615 nan 8.360 nan 0.000 0.467 76 K N 0.126 120.537 120.400 0.019 0.000 2.059 76 K HA -0.258 4.062 4.320 0.000 0.000 0.212 76 K C 2.095 178.709 176.600 0.022 0.000 1.050 76 K CA 1.432 57.730 56.287 0.019 0.000 0.927 76 K CB -0.263 32.250 32.500 0.022 0.000 0.714 76 K HN 0.145 nan 8.250 nan 0.000 0.447 77 A N 1.406 124.242 122.820 0.027 0.000 1.829 77 A HA -0.183 4.137 4.320 0.000 0.000 0.216 77 A C 2.148 179.747 177.584 0.024 0.000 1.207 77 A CA 1.505 53.559 52.037 0.029 0.000 0.622 77 A CB -0.998 18.024 19.000 0.037 0.000 0.846 77 A HN 0.214 nan 8.150 nan 0.000 0.447 78 L N -0.556 120.681 121.223 0.023 0.000 2.064 78 L HA -0.334 4.006 4.340 0.000 0.000 0.216 78 L C 3.038 179.917 176.870 0.016 0.000 1.077 78 L CA 1.329 56.181 54.840 0.020 0.000 0.766 78 L CB -0.672 41.398 42.059 0.018 0.000 0.890 78 L HN 0.510 nan 8.230 nan 0.000 0.435 79 A N 0.358 123.188 122.820 0.015 0.000 1.997 79 A HA -0.162 4.158 4.320 0.000 0.000 0.221 79 A C 1.306 178.898 177.584 0.013 0.000 1.172 79 A CA 1.874 53.919 52.037 0.013 0.000 0.645 79 A CB -0.650 18.357 19.000 0.012 0.000 0.813 79 A HN 0.453 nan 8.150 nan 0.000 0.454 80 L N -4.825 116.406 121.223 0.015 0.000 2.999 80 L HA 0.735 5.075 4.340 0.000 0.000 0.263 80 L C 0.832 177.711 176.870 0.015 0.000 1.320 80 L CA -0.109 54.739 54.840 0.014 0.000 0.913 80 L CB -0.525 41.542 42.059 0.015 0.000 1.296 80 L HN 0.603 nan 8.230 nan 0.000 0.546 81 G N -0.236 108.573 108.800 0.015 0.000 2.900 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.223 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.223 81 G C 0.408 175.319 174.900 0.018 0.000 1.293 81 G CA -0.018 45.091 45.100 0.015 0.000 0.792 81 G HN 0.354 nan 8.290 nan 0.000 0.527 82 I N 2.288 122.871 120.570 0.021 0.000 3.192 82 I HA -0.027 4.143 4.170 0.000 0.000 0.314 82 I C 1.360 177.493 176.117 0.027 0.000 1.243 82 I CA 1.476 62.792 61.300 0.026 0.000 1.404 82 I CB 0.395 38.413 38.000 0.031 0.000 1.374 82 I HN 0.452 nan 8.210 nan 0.000 0.522 83 K N 4.111 124.527 120.400 0.027 0.000 2.448 83 K HA 0.106 4.426 4.320 0.000 0.000 0.220 83 K C 0.377 176.996 176.600 0.032 0.000 1.259 83 K CA -0.093 56.210 56.287 0.027 0.000 0.810 83 K CB 0.379 32.892 32.500 0.021 0.000 1.540 83 K HN 0.392 nan 8.250 nan 0.000 0.434 84 Q N 1.199 121.017 119.800 0.030 0.000 2.261 84 Q HA 0.268 4.608 4.340 0.000 0.000 0.252 84 Q C -0.622 175.404 176.000 0.042 0.000 0.915 84 Q CA -0.130 55.693 55.803 0.034 0.000 0.915 84 Q CB 1.386 30.140 28.738 0.027 0.000 1.204 84 Q HN 0.091 nan 8.270 nan 0.000 0.421 85 V N -0.244 119.703 119.914 0.055 0.000 3.189 85 V HA 1.004 5.124 4.120 0.000 0.000 0.312 85 V C -1.316 174.827 176.094 0.082 0.000 1.452 85 V CA -0.866 61.474 62.300 0.067 0.000 1.006 85 V CB 1.350 33.224 31.823 0.084 0.000 1.083 85 V HN 0.685 nan 8.190 nan 0.000 0.481 86 A N -0.660 122.224 122.820 0.106 0.000 2.491 86 A HA 0.767 5.087 4.320 0.000 0.000 0.293 86 A C -0.957 176.738 177.584 0.186 0.000 1.047 86 A CA -0.314 51.796 52.037 0.122 0.000 0.735 86 A CB 1.223 20.265 19.000 0.070 0.000 1.281 86 A HN 0.758 nan 8.150 nan 0.000 0.398 87 F N 1.891 121.880 119.950 0.065 0.000 2.100 87 F HA 0.398 4.925 4.527 0.000 0.000 0.184 87 F C 1.431 177.284 175.800 0.088 0.000 0.714 87 F CA 2.240 60.302 58.000 0.104 0.000 1.106 87 F CB 0.273 39.372 39.000 0.164 0.000 2.203 87 F HN 0.895 nan 8.300 nan 0.000 0.664 88 D N -1.242 118.921 120.400 -0.396 0.000 5.214 88 D HA -0.070 4.570 4.640 0.000 0.000 0.200 88 D C -0.959 174.986 176.300 -0.591 0.000 1.235 88 D CA 0.402 54.113 54.000 -0.482 0.000 0.964 88 D CB -0.610 39.948 40.800 -0.403 0.000 1.806 88 D HN 0.407 nan 8.370 nan 0.000 0.568 89 R N 1.425 121.564 120.500 -0.603 0.000 3.847 89 R HA 0.012 4.352 4.340 0.000 0.000 0.081 89 R C 1.132 177.286 176.300 -0.244 0.000 0.683 89 R CA 1.843 57.796 56.100 -0.245 0.000 0.705 89 R CB -0.869 29.403 30.300 -0.047 0.000 1.367 89 R HN 0.577 nan 8.270 nan 0.000 0.168 90 G N 6.023 114.721 108.800 -0.170 0.000 3.035 90 G HA2 -0.270 3.690 3.960 0.000 0.000 0.201 90 G HA3 -0.270 3.690 3.960 0.000 0.000 0.201 90 G C -1.184 173.644 174.900 -0.119 0.000 1.154 90 G CA 0.703 45.712 45.100 -0.151 0.000 0.836 90 G HN 0.725 nan 8.290 nan 0.000 0.935 91 P HA -0.074 nan 4.420 nan 0.000 0.244 91 P C 1.272 178.756 177.300 0.307 0.000 1.211 91 P CA 1.016 64.162 63.100 0.076 0.000 0.760 91 P CB -0.442 31.099 31.700 -0.266 0.000 0.961 92 Y N 0.348 120.662 120.300 0.023 0.000 2.563 92 Y HA -0.369 4.181 4.550 0.000 0.000 0.232 92 Y C 0.742 176.693 175.900 0.084 0.000 1.408 92 Y CA 1.023 59.168 58.100 0.076 0.000 0.945 92 Y CB -2.521 36.024 38.460 0.141 0.000 0.730 92 Y HN 0.094 nan 8.280 nan 0.000 0.549 93 K N 0.744 121.162 120.400 0.030 0.000 5.587 93 K HA -0.292 4.028 4.320 0.000 0.000 0.436 93 K C -0.788 175.597 176.600 -0.359 0.000 1.020 93 K CA 1.256 57.347 56.287 -0.327 0.000 1.212 93 K CB -1.945 30.508 32.500 -0.078 0.000 1.905 93 K HN 0.682 nan 8.250 nan 0.000 0.351 94 Y N 4.821 124.660 120.300 -0.768 0.000 2.733 94 Y HA 0.145 4.695 4.550 0.000 0.000 0.359 94 Y C 0.713 176.578 175.900 -0.059 0.000 1.242 94 Y CA 1.049 58.962 58.100 -0.313 0.000 1.715 94 Y CB -0.057 38.250 38.460 -0.256 0.000 1.365 94 Y HN 0.726 nan 8.280 nan 0.000 0.488 95 H N 2.006 120.862 119.070 -0.356 0.000 4.158 95 H HA 0.404 4.960 4.556 0.000 0.000 0.401 95 H C 1.376 176.552 175.328 -0.253 0.000 1.523 95 H CA -0.050 55.862 56.048 -0.226 0.000 1.010 95 H CB 0.265 29.950 29.762 -0.128 0.000 1.283 95 H HN 0.471 nan 8.280 nan 0.000 0.771 96 G N 0.789 108.990 108.800 -1.000 0.000 2.935 96 G HA2 -0.335 3.625 3.960 0.000 0.000 0.222 96 G HA3 -0.335 3.625 3.960 0.000 0.000 0.222 96 G C 0.002 174.699 174.900 -0.338 0.000 1.258 96 G CA 1.689 46.394 45.100 -0.658 0.000 0.772 96 G HN 0.894 nan 8.290 nan 0.000 0.765 97 R N -0.541 119.829 120.500 -0.217 0.000 2.566 97 R HA 0.344 4.684 4.340 0.000 0.000 0.273 97 R C -0.924 175.268 176.300 -0.180 0.000 0.981 97 R CA 0.435 56.453 56.100 -0.137 0.000 1.091 97 R CB 0.205 30.468 30.300 -0.062 0.000 0.924 97 R HN 0.665 nan 8.270 nan 0.000 0.411 98 V N 3.490 123.312 119.914 -0.154 0.000 2.848 98 V HA 0.105 4.225 4.120 0.000 0.000 0.252 98 V C -1.408 174.595 176.094 -0.151 0.000 1.760 98 V CA -1.057 61.092 62.300 -0.252 0.000 0.901 98 V CB 2.215 33.757 31.823 -0.469 0.000 1.324 98 V HN 0.879 nan 8.190 nan 0.000 0.464 99 K N 3.639 123.963 120.400 -0.128 0.000 2.535 99 K HA 0.521 4.841 4.320 0.000 0.000 0.242 99 K C 0.373 176.910 176.600 -0.106 0.000 1.210 99 K CA 0.039 56.288 56.287 -0.064 0.000 1.178 99 K CB 0.958 33.481 32.500 0.040 0.000 1.778 99 K HN 0.851 nan 8.250 nan 0.000 0.372 100 A N 3.199 125.954 122.820 -0.108 0.000 2.517 100 A HA 0.045 4.365 4.320 0.000 0.000 0.284 100 A C -0.052 177.507 177.584 -0.042 0.000 1.195 100 A CA 0.208 52.205 52.037 -0.068 0.000 0.873 100 A CB -0.348 18.617 19.000 -0.058 0.000 1.055 100 A HN 0.551 nan 8.150 nan 0.000 0.538 101 L N 3.064 124.269 121.223 -0.031 0.000 2.376 101 L HA 0.619 4.959 4.340 0.000 0.000 0.275 101 L C 0.697 177.566 176.870 -0.001 0.000 0.987 101 L CA -0.171 54.663 54.840 -0.010 0.000 0.828 101 L CB 1.420 43.482 42.059 0.006 0.000 1.249 101 L HN 0.778 nan 8.230 nan 0.000 0.409 102 A N 3.967 126.787 122.820 0.001 0.000 2.325 102 A HA 0.213 4.533 4.320 0.000 0.000 0.283 102 A C 0.954 178.544 177.584 0.011 0.000 1.211 102 A CA 0.983 53.023 52.037 0.004 0.000 0.850 102 A CB 0.063 19.065 19.000 0.003 0.000 1.122 102 A HN 0.952 nan 8.150 nan 0.000 0.515 103 E N -2.052 118.155 120.200 0.012 0.000 3.414 103 E HA -0.272 4.078 4.350 0.000 0.000 0.386 103 E C 0.984 177.597 176.600 0.021 0.000 1.447 103 E CA 1.643 58.053 56.400 0.016 0.000 1.430 103 E CB -2.226 27.485 29.700 0.019 0.000 1.533 103 E HN 1.770 nan 8.360 nan 0.000 0.423 104 G N 0.876 109.694 108.800 0.030 0.000 2.257 104 G HA2 0.202 4.162 3.960 0.000 0.000 0.235 104 G HA3 0.202 4.162 3.960 0.000 0.000 0.235 104 G C 0.720 175.641 174.900 0.035 0.000 1.225 104 G CA 0.897 46.020 45.100 0.038 0.000 0.878 104 G HN 0.686 nan 8.290 nan 0.000 0.505 105 A N 3.039 125.880 122.820 0.035 0.000 2.337 105 A HA 0.162 4.482 4.320 0.000 0.000 0.227 105 A C 2.191 179.798 177.584 0.039 0.000 1.259 105 A CA 0.255 52.310 52.037 0.030 0.000 0.870 105 A CB -0.189 18.826 19.000 0.025 0.000 0.927 105 A HN 0.666 nan 8.150 nan 0.000 0.497 106 R N 0.451 120.984 120.500 0.055 0.000 2.316 106 R HA -0.136 4.204 4.340 0.000 0.000 0.232 106 R C 0.001 176.339 176.300 0.062 0.000 1.137 106 R CA 1.344 57.490 56.100 0.077 0.000 1.012 106 R CB -0.511 29.862 30.300 0.122 0.000 0.859 106 R HN 0.555 nan 8.270 nan 0.000 0.474 107 E N -2.901 117.321 120.200 0.037 0.000 8.951 107 E HA -0.230 4.120 4.350 0.000 0.000 0.467 107 E C 0.338 176.937 176.600 -0.001 0.000 1.277 107 E CA 1.947 58.356 56.400 0.015 0.000 2.218 107 E CB -0.995 28.713 29.700 0.013 0.000 1.018 107 E HN 0.414 nan 8.360 nan 0.000 0.336 108 G N -0.221 108.563 108.800 -0.026 0.000 2.159 108 G HA2 0.132 4.092 3.960 0.000 0.000 0.256 108 G HA3 0.132 4.092 3.960 0.000 0.000 0.256 108 G C 0.729 175.599 174.900 -0.049 0.000 0.977 108 G CA 0.871 45.934 45.100 -0.061 0.000 0.652 108 G HN 1.589 nan 8.290 nan 0.000 0.531 109 G N 0.000 108.779 108.800 -0.035 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