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 3g9c_1_B DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.025 176.300 -0.459 0.000 0.893 7 R CA 0.000 55.985 56.100 -0.191 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.508 nan 4.420 nan 0.000 0.281 8 P C -1.137 175.869 177.300 -0.489 0.000 1.249 8 P CA -0.445 62.025 63.100 -1.051 0.000 0.810 8 P CB 1.070 32.384 31.700 -0.643 0.000 1.008 9 N N -0.308 118.220 118.700 -0.288 0.000 2.416 9 N HA 0.151 4.893 4.740 0.002 0.000 0.276 9 N C 0.431 175.989 175.510 0.081 0.000 1.261 9 N CA -0.399 52.655 53.050 0.006 0.000 0.790 9 N CB 0.991 39.569 38.487 0.151 0.000 1.554 9 N HN 0.316 nan 8.380 nan 0.000 0.481 10 H N -0.451 118.696 119.070 0.130 0.000 2.457 10 H HA 0.093 4.650 4.556 0.002 0.000 0.294 10 H C 0.080 175.550 175.328 0.237 0.000 1.064 10 H CA 1.198 57.347 56.048 0.168 0.000 1.330 10 H CB 0.322 30.157 29.762 0.122 0.000 1.395 10 H HN 0.272 nan 8.280 nan 0.000 0.541 11 T N 1.877 116.630 114.554 0.333 0.000 2.859 11 T HA 0.479 4.831 4.350 0.002 0.000 0.281 11 T C 0.183 175.059 174.700 0.293 0.000 1.005 11 T CA -0.799 61.476 62.100 0.292 0.000 1.025 11 T CB 1.465 70.493 68.868 0.268 0.000 0.977 11 T HN 0.181 nan 8.240 nan 0.000 0.458 12 I N 0.272 120.970 120.570 0.213 0.000 2.493 12 I HA 0.628 4.799 4.170 0.002 0.000 0.298 12 I C -1.005 175.122 176.117 0.016 0.000 0.998 12 I CA -1.371 59.988 61.300 0.098 0.000 1.137 12 I CB 1.197 39.193 38.000 -0.006 0.000 1.310 12 I HN 0.545 nan 8.210 nan 0.000 0.445 13 Y N 6.808 127.020 120.300 -0.147 0.000 2.353 13 Y HA 0.696 5.248 4.550 0.003 0.000 0.340 13 Y C -0.956 174.765 175.900 -0.299 0.000 0.972 13 Y CA -0.732 57.163 58.100 -0.341 0.000 1.157 13 Y CB 0.895 39.223 38.460 -0.220 0.000 1.157 13 Y HN 0.528 nan 8.280 nan 0.000 0.495 14 I N 8.121 128.180 120.570 -0.851 0.000 2.378 14 I HA 0.356 4.528 4.170 0.002 0.000 0.291 14 I C -0.541 175.097 176.117 -0.799 0.000 0.992 14 I CA -0.647 60.272 61.300 -0.636 0.000 1.154 14 I CB 1.280 39.048 38.000 -0.387 0.000 1.315 14 I HN 0.710 nan 8.210 nan 0.000 0.448 15 N N 4.240 122.614 118.700 -0.543 0.000 3.167 15 N HA 0.335 5.076 4.740 0.002 0.000 0.323 15 N C -0.018 175.418 175.510 -0.123 0.000 1.478 15 N CA -0.759 52.085 53.050 -0.342 0.000 0.753 15 N CB 0.729 39.049 38.487 -0.277 0.000 1.721 15 N HN 0.553 nan 8.380 nan 0.000 0.618 16 N N -1.486 117.182 118.700 -0.052 0.000 2.776 16 N HA -0.146 4.595 4.740 0.002 0.000 0.250 16 N C -1.373 174.159 175.510 0.037 0.000 1.112 16 N CA 0.493 53.544 53.050 0.002 0.000 0.733 16 N CB -1.629 36.865 38.487 0.012 0.000 1.097 16 N HN 0.561 nan 8.380 nan 0.000 0.558 17 L N -0.016 121.228 121.223 0.036 0.000 2.421 17 L HA 0.345 4.686 4.340 0.002 0.000 0.263 17 L C 1.170 178.076 176.870 0.061 0.000 1.122 17 L CA -0.833 54.070 54.840 0.105 0.000 0.804 17 L CB 0.509 42.640 42.059 0.119 0.000 1.150 17 L HN 0.168 nan 8.230 nan 0.000 0.457 18 N N 1.147 119.885 118.700 0.064 0.000 2.468 18 N HA -0.031 4.710 4.740 0.002 0.000 0.265 18 N C 0.343 175.811 175.510 -0.071 0.000 1.199 18 N CA 0.364 53.400 53.050 -0.024 0.000 0.928 18 N CB 0.962 39.405 38.487 -0.074 0.000 1.059 18 N HN 0.576 nan 8.380 nan 0.000 0.467 19 E N 1.326 121.492 120.200 -0.057 0.000 2.478 19 E HA -0.018 4.333 4.350 0.002 0.000 0.194 19 E C 0.839 177.393 176.600 -0.077 0.000 1.045 19 E CA 0.206 56.574 56.400 -0.053 0.000 0.868 19 E CB 0.432 30.116 29.700 -0.026 0.000 0.885 19 E HN 0.374 nan 8.360 nan 0.000 0.505 20 K N 0.137 120.473 120.400 -0.107 0.000 2.432 20 K HA 0.083 4.404 4.320 0.002 0.000 0.196 20 K C 0.419 176.922 176.600 -0.161 0.000 1.038 20 K CA 0.255 56.475 56.287 -0.113 0.000 0.986 20 K CB -0.152 32.288 32.500 -0.100 0.000 0.782 20 K HN 0.049 nan 8.250 nan 0.000 0.485 21 I N 2.517 122.942 120.570 -0.242 0.000 2.365 21 I HA 0.129 4.300 4.170 0.002 0.000 0.291 21 I C 0.515 176.533 176.117 -0.165 0.000 1.004 21 I CA -0.618 60.497 61.300 -0.308 0.000 1.311 21 I CB 1.148 38.745 38.000 -0.672 0.000 1.401 21 I HN 0.130 nan 8.210 nan 0.000 0.491 22 K N 5.950 126.282 120.400 -0.113 0.000 2.276 22 K HA 0.116 4.438 4.320 0.002 0.000 0.259 22 K C 0.932 177.516 176.600 -0.027 0.000 1.001 22 K CA -0.733 55.522 56.287 -0.054 0.000 0.927 22 K CB 0.822 33.301 32.500 -0.035 0.000 0.969 22 K HN 0.415 nan 8.250 nan 0.000 0.490 23 K N 1.669 122.065 120.400 -0.007 0.000 2.015 23 K HA -0.282 4.040 4.320 0.002 0.000 0.216 23 K C 1.320 177.938 176.600 0.030 0.000 1.052 23 K CA 2.641 58.936 56.287 0.014 0.000 0.937 23 K CB -0.352 32.157 32.500 0.014 0.000 0.719 23 K HN 0.785 nan 8.250 nan 0.000 0.446 24 D N -0.075 120.340 120.400 0.026 0.000 2.234 24 D HA -0.089 4.553 4.640 0.002 0.000 0.205 24 D C 1.905 178.240 176.300 0.058 0.000 0.962 24 D CA 0.795 54.817 54.000 0.036 0.000 0.855 24 D CB 0.192 41.005 40.800 0.022 0.000 0.951 24 D HN 0.357 nan 8.370 nan 0.000 0.500 25 E N -0.517 119.716 120.200 0.055 0.000 2.072 25 E HA -0.159 4.192 4.350 0.002 0.000 0.191 25 E C 1.967 178.665 176.600 0.163 0.000 0.985 25 E CA 0.465 56.919 56.400 0.090 0.000 0.801 25 E CB -0.023 29.709 29.700 0.053 0.000 0.750 25 E HN 0.225 nan 8.360 nan 0.000 0.452 26 L N 1.552 122.856 121.223 0.135 0.000 2.093 26 L HA -0.142 4.200 4.340 0.002 0.000 0.208 26 L C 2.284 179.308 176.870 0.258 0.000 1.085 26 L CA 1.766 56.750 54.840 0.240 0.000 0.755 26 L CB -0.303 41.841 42.059 0.141 0.000 0.904 26 L HN -0.034 nan 8.230 nan 0.000 0.435 27 K N -0.757 119.738 120.400 0.158 0.000 2.097 27 K HA -0.171 4.150 4.320 0.002 0.000 0.205 27 K C 2.008 178.703 176.600 0.158 0.000 1.050 27 K CA 1.364 57.729 56.287 0.129 0.000 0.938 27 K CB 0.055 32.599 32.500 0.073 0.000 0.718 27 K HN 0.304 nan 8.250 nan 0.000 0.442 28 K N -0.586 119.910 120.400 0.160 0.000 2.243 28 K HA 0.049 4.370 4.320 0.002 0.000 0.201 28 K C 1.999 178.742 176.600 0.238 0.000 1.051 28 K CA 0.753 57.136 56.287 0.160 0.000 0.970 28 K CB 0.301 32.864 32.500 0.105 0.000 0.755 28 K HN -0.018 nan 8.250 nan 0.000 0.465 29 S N 1.376 117.262 115.700 0.310 0.000 2.436 29 S HA 0.042 4.514 4.470 0.002 0.000 0.228 29 S C 1.799 176.667 174.600 0.446 0.000 1.014 29 S CA 0.661 59.107 58.200 0.410 0.000 0.950 29 S CB 0.013 63.530 63.200 0.528 0.000 0.784 29 S HN 0.173 nan 8.310 nan 0.000 0.504 30 L N 0.305 121.756 121.223 0.381 0.000 2.179 30 L HA -0.033 4.309 4.340 0.002 0.000 0.208 30 L C 2.487 179.537 176.870 0.299 0.000 1.096 30 L CA 1.029 56.014 54.840 0.241 0.000 0.779 30 L CB -0.445 41.691 42.059 0.129 0.000 0.922 30 L HN 0.410 nan 8.230 nan 0.000 0.443 31 H N 0.147 119.317 119.070 0.165 0.000 2.423 31 H HA -0.076 4.481 4.556 0.002 0.000 0.297 31 H C 2.100 177.511 175.328 0.139 0.000 1.075 31 H CA 1.215 57.345 56.048 0.136 0.000 1.342 31 H CB 0.460 30.271 29.762 0.082 0.000 1.395 31 H HN 0.327 nan 8.280 nan 0.000 0.530 32 A N 0.536 123.495 122.820 0.232 0.000 2.024 32 A HA -0.114 4.208 4.320 0.002 0.000 0.220 32 A C 2.444 180.053 177.584 0.042 0.000 1.164 32 A CA 1.437 53.559 52.037 0.142 0.000 0.643 32 A CB -0.388 18.704 19.000 0.154 0.000 0.806 32 A HN 0.426 nan 8.150 nan 0.000 0.451 33 I N -3.482 117.098 120.570 0.018 0.000 2.947 33 I HA 0.074 4.245 4.170 0.002 0.000 0.263 33 I C 1.565 177.596 176.117 -0.142 0.000 1.130 33 I CA 0.412 61.615 61.300 -0.162 0.000 1.448 33 I CB -0.108 37.675 38.000 -0.362 0.000 1.222 33 I HN 0.192 nan 8.210 nan 0.000 0.453 34 F N 1.511 121.499 119.950 0.064 0.000 2.748 34 F HA -0.066 4.462 4.527 0.002 0.000 0.299 34 F C 2.648 178.588 175.800 0.233 0.000 1.154 34 F CA 0.745 58.926 58.000 0.302 0.000 1.446 34 F CB -0.382 38.740 39.000 0.202 0.000 1.112 34 F HN 0.073 nan 8.300 nan 0.000 0.584 35 S N 0.762 116.504 115.700 0.070 0.000 2.447 35 S HA -0.202 4.270 4.470 0.002 0.000 0.233 35 S C 2.006 176.611 174.600 0.009 0.000 1.006 35 S CA 0.761 58.929 58.200 -0.054 0.000 0.957 35 S CB -0.538 62.561 63.200 -0.169 0.000 0.773 35 S HN 0.560 nan 8.310 nan 0.000 0.507 36 R N 0.529 120.969 120.500 -0.100 0.000 2.073 36 R HA 0.110 4.451 4.340 0.002 0.000 0.229 36 R C 1.593 177.758 176.300 -0.225 0.000 1.120 36 R CA 1.340 57.290 56.100 -0.251 0.000 0.967 36 R CB -1.092 28.919 30.300 -0.482 0.000 0.862 36 R HN 0.414 nan 8.270 nan 0.000 0.436 37 F N 1.062 121.010 119.950 -0.003 0.000 2.269 37 F HA 0.184 4.713 4.527 0.003 0.000 0.301 37 F C 1.382 177.161 175.800 -0.036 0.000 1.082 37 F CA 1.297 59.259 58.000 -0.063 0.000 1.360 37 F CB -0.187 38.716 39.000 -0.160 0.000 1.041 37 F HN 0.409 nan 8.300 nan 0.000 0.512 38 G N -0.935 108.036 108.800 0.286 0.000 2.325 38 G HA2 0.327 4.289 3.960 0.002 0.000 0.297 38 G HA3 0.327 4.289 3.960 0.002 0.000 0.297 38 G C -1.670 173.443 174.900 0.355 0.000 1.448 38 G CA -1.125 44.137 45.100 0.271 0.000 0.838 38 G HN 0.119 nan 8.290 nan 0.000 0.579 39 Q N -0.074 119.875 119.800 0.248 0.000 2.313 39 Q HA 0.542 4.884 4.340 0.002 0.000 0.266 39 Q C -0.370 175.730 176.000 0.167 0.000 0.989 39 Q CA -0.131 55.778 55.803 0.178 0.000 0.890 39 Q CB 1.171 29.987 28.738 0.130 0.000 1.200 39 Q HN 0.432 nan 8.270 nan 0.000 0.396 40 I N 3.934 124.533 120.570 0.048 0.000 2.365 40 I HA 0.032 4.204 4.170 0.002 0.000 0.291 40 I C 0.826 176.954 176.117 0.019 0.000 1.004 40 I CA -0.461 60.775 61.300 -0.107 0.000 1.311 40 I CB 0.993 38.853 38.000 -0.234 0.000 1.401 40 I HN 0.768 nan 8.210 nan 0.000 0.491 41 L N 3.548 124.758 121.223 -0.021 0.000 2.102 41 L HA 0.170 4.511 4.340 0.002 0.000 0.202 41 L C 0.495 177.367 176.870 0.003 0.000 1.076 41 L CA 1.107 55.953 54.840 0.010 0.000 0.761 41 L CB 0.015 42.080 42.059 0.010 0.000 0.921 41 L HN 0.650 nan 8.230 nan 0.000 0.444 42 D N -1.256 119.130 120.400 -0.023 0.000 2.717 42 D HA 0.381 5.023 4.640 0.002 0.000 0.223 42 D C -1.415 174.869 176.300 -0.027 0.000 1.240 42 D CA -0.415 53.577 54.000 -0.013 0.000 0.801 42 D CB 2.458 43.252 40.800 -0.009 0.000 1.556 42 D HN -0.153 nan 8.370 nan 0.000 0.462 43 I N 2.576 123.145 120.570 -0.002 0.000 2.362 43 I HA 0.275 4.446 4.170 0.002 0.000 0.289 43 I C -0.537 175.603 176.117 0.038 0.000 0.994 43 I CA -0.805 60.495 61.300 -0.000 0.000 1.158 43 I CB 1.607 39.611 38.000 0.006 0.000 1.315 43 I HN 0.152 nan 8.210 nan 0.000 0.451 44 L N 8.040 129.317 121.223 0.089 0.000 2.272 44 L HA 0.416 4.757 4.340 0.002 0.000 0.284 44 L C -0.313 176.654 176.870 0.161 0.000 1.045 44 L CA -0.224 54.690 54.840 0.123 0.000 0.842 44 L CB 1.206 43.345 42.059 0.133 0.000 1.224 44 L HN 0.259 nan 8.230 nan 0.000 0.430 45 V N 2.102 122.076 119.914 0.099 0.000 2.448 45 V HA 0.679 4.800 4.120 0.002 0.000 0.295 45 V C -0.010 176.130 176.094 0.077 0.000 1.025 45 V CA -0.406 61.946 62.300 0.087 0.000 0.859 45 V CB 1.862 33.722 31.823 0.062 0.000 0.988 45 V HN 0.712 nan 8.190 nan 0.000 0.431 46 S N 3.351 119.102 115.700 0.085 0.000 2.568 46 S HA 0.690 5.162 4.470 0.002 0.000 0.293 46 S C 0.061 174.691 174.600 0.049 0.000 1.089 46 S CA -0.675 57.564 58.200 0.066 0.000 0.945 46 S CB 1.896 65.145 63.200 0.081 0.000 1.077 46 S HN 0.724 nan 8.310 nan 0.000 0.485 47 R N 1.384 121.905 120.500 0.034 0.000 2.577 47 R HA 0.302 4.644 4.340 0.002 0.000 0.344 47 R C 0.179 176.493 176.300 0.022 0.000 1.037 47 R CA 0.007 56.120 56.100 0.022 0.000 1.102 47 R CB 0.192 30.498 30.300 0.009 0.000 1.313 47 R HN 0.684 nan 8.270 nan 0.000 0.561 48 S N -0.787 114.932 115.700 0.032 0.000 2.600 48 S HA 0.010 4.482 4.470 0.002 0.000 0.265 48 S C 1.288 175.907 174.600 0.033 0.000 1.325 48 S CA -0.670 57.547 58.200 0.030 0.000 1.002 48 S CB 1.018 64.237 63.200 0.033 0.000 0.921 48 S HN 0.228 nan 8.310 nan 0.000 0.554 49 L N 0.982 122.222 121.223 0.027 0.000 2.051 49 L HA -0.133 4.209 4.340 0.002 0.000 0.214 49 L C 2.432 179.325 176.870 0.039 0.000 1.076 49 L CA 2.028 56.884 54.840 0.028 0.000 0.758 49 L CB -0.556 41.517 42.059 0.022 0.000 0.890 49 L HN 0.911 nan 8.230 nan 0.000 0.433 50 K N -1.883 118.545 120.400 0.046 0.000 2.305 50 K HA -0.004 4.318 4.320 0.002 0.000 0.199 50 K C 1.097 177.750 176.600 0.089 0.000 1.047 50 K CA 0.728 57.051 56.287 0.061 0.000 0.976 50 K CB 0.195 32.728 32.500 0.055 0.000 0.765 50 K HN 0.308 nan 8.250 nan 0.000 0.474 51 M N 1.144 120.796 119.600 0.088 0.000 2.347 51 M HA 0.098 4.579 4.480 0.002 0.000 0.324 51 M C -0.300 176.053 176.300 0.088 0.000 1.028 51 M CA -0.047 55.325 55.300 0.121 0.000 0.988 51 M CB 0.716 33.401 32.600 0.141 0.000 1.528 51 M HN 0.010 nan 8.290 nan 0.000 0.550 52 R N 0.007 120.541 120.500 0.057 0.000 2.539 52 R HA 0.501 4.843 4.340 0.002 0.000 0.275 52 R C 0.854 177.166 176.300 0.020 0.000 1.077 52 R CA 0.754 56.873 56.100 0.033 0.000 1.097 52 R CB -0.013 30.299 30.300 0.021 0.000 1.018 52 R HN 0.281 nan 8.270 nan 0.000 0.483 53 G N 0.825 109.627 108.800 0.004 0.000 2.179 53 G HA2 -0.311 3.650 3.960 0.002 0.000 0.257 53 G HA3 -0.311 3.650 3.960 0.002 0.000 0.257 53 G C -0.359 174.509 174.900 -0.053 0.000 1.010 53 G CA 0.565 45.660 45.100 -0.009 0.000 0.736 53 G HN 0.680 nan 8.290 nan 0.000 0.513 54 Q N -1.166 118.593 119.800 -0.068 0.000 2.451 54 Q HA 0.815 5.157 4.340 0.002 0.000 0.281 54 Q C -0.254 175.630 176.000 -0.192 0.000 1.099 54 Q CA -0.272 55.409 55.803 -0.203 0.000 0.806 54 Q CB 2.406 31.060 28.738 -0.140 0.000 1.419 54 Q HN 1.024 nan 8.270 nan 0.000 0.427 55 A N 1.013 123.588 122.820 -0.408 0.000 2.572 55 A HA 0.812 5.134 4.320 0.002 0.000 0.295 55 A C -1.860 175.407 177.584 -0.527 0.000 1.072 55 A CA -0.514 51.348 52.037 -0.292 0.000 0.691 55 A CB 1.072 19.939 19.000 -0.222 0.000 1.291 55 A HN 0.593 nan 8.150 nan 0.000 0.404 56 F N 1.507 121.408 119.950 -0.081 0.000 2.646 56 F HA 0.409 4.938 4.527 0.002 0.000 0.364 56 F C -0.134 175.592 175.800 -0.122 0.000 1.137 56 F CA -0.516 57.452 58.000 -0.054 0.000 1.085 56 F CB 2.035 41.045 39.000 0.016 0.000 1.331 56 F HN 0.289 nan 8.300 nan 0.000 0.472 57 V N 5.000 124.848 119.914 -0.110 0.000 2.432 57 V HA 0.279 4.401 4.120 0.002 0.000 0.271 57 V C 0.322 176.284 176.094 -0.220 0.000 1.046 57 V CA -0.427 61.702 62.300 -0.284 0.000 0.945 57 V CB 1.012 32.471 31.823 -0.607 0.000 0.992 57 V HN 0.467 nan 8.190 nan 0.000 0.471 58 I N 5.977 126.420 120.570 -0.211 0.000 2.306 58 I HA 0.391 4.563 4.170 0.002 0.000 0.288 58 I C -0.406 175.610 176.117 -0.168 0.000 1.036 58 I CA -0.045 61.208 61.300 -0.078 0.000 1.221 58 I CB 0.556 38.556 38.000 0.001 0.000 1.385 58 I HN 0.385 nan 8.210 nan 0.000 0.472 59 F N 5.086 125.094 119.950 0.097 0.000 2.377 59 F HA 0.306 4.834 4.527 0.002 0.000 0.328 59 F C 1.557 177.448 175.800 0.152 0.000 1.094 59 F CA -0.412 57.654 58.000 0.110 0.000 1.093 59 F CB 1.099 40.160 39.000 0.102 0.000 1.214 59 F HN 0.402 nan 8.300 nan 0.000 0.518 60 K N 0.133 120.731 120.400 0.329 0.000 2.155 60 K HA -0.033 4.289 4.320 0.002 0.000 0.203 60 K C -0.072 176.728 176.600 0.333 0.000 1.052 60 K CA 1.100 57.536 56.287 0.248 0.000 0.948 60 K CB 0.250 32.850 32.500 0.167 0.000 0.728 60 K HN 0.492 nan 8.250 nan 0.000 0.448 61 E N 0.188 120.563 120.200 0.292 0.000 2.227 61 E HA 0.077 4.429 4.350 0.002 0.000 0.268 61 E C 0.857 177.496 176.600 0.064 0.000 0.907 61 E CA -0.293 56.216 56.400 0.182 0.000 0.786 61 E CB 2.127 31.887 29.700 0.101 0.000 1.191 61 E HN -0.186 nan 8.360 nan 0.000 0.411 62 V N 1.072 120.913 119.914 -0.121 0.000 2.667 62 V HA -0.182 3.940 4.120 0.002 0.000 0.252 62 V C 2.237 178.271 176.094 -0.100 0.000 1.065 62 V CA 1.768 63.952 62.300 -0.193 0.000 1.083 62 V CB -0.346 31.282 31.823 -0.327 0.000 0.692 62 V HN 0.636 nan 8.190 nan 0.000 0.468 63 S N 0.300 115.955 115.700 -0.075 0.000 2.382 63 S HA -0.200 4.271 4.470 0.002 0.000 0.228 63 S C 2.209 176.747 174.600 -0.103 0.000 1.027 63 S CA 2.069 60.232 58.200 -0.061 0.000 0.991 63 S CB -0.250 62.931 63.200 -0.031 0.000 0.823 63 S HN 0.632 nan 8.310 nan 0.000 0.469 64 S N 0.940 116.551 115.700 -0.149 0.000 2.406 64 S HA 0.157 4.628 4.470 0.002 0.000 0.228 64 S C 2.125 176.280 174.600 -0.741 0.000 1.020 64 S CA 0.814 58.815 58.200 -0.332 0.000 0.965 64 S CB -0.402 62.642 63.200 -0.261 0.000 0.798 64 S HN 0.670 nan 8.310 nan 0.000 0.488 65 A N 1.468 123.971 122.820 -0.527 0.000 1.929 65 A HA -0.053 4.269 4.320 0.002 0.000 0.216 65 A C 2.273 179.719 177.584 -0.229 0.000 1.176 65 A CA 1.768 53.571 52.037 -0.390 0.000 0.628 65 A CB -1.100 17.927 19.000 0.044 0.000 0.816 65 A HN 0.478 nan 8.150 nan 0.000 0.444 66 T N 0.917 115.411 114.554 -0.101 0.000 2.770 66 T HA -0.114 4.238 4.350 0.002 0.000 0.263 66 T C 1.724 176.331 174.700 -0.154 0.000 1.039 66 T CA 1.397 63.482 62.100 -0.024 0.000 1.142 66 T CB -0.415 68.487 68.868 0.056 0.000 0.868 66 T HN 0.475 nan 8.240 nan 0.000 0.435 67 N N 1.832 120.419 118.700 -0.188 0.000 2.223 67 N HA 0.023 4.764 4.740 0.002 0.000 0.185 67 N C 2.019 177.236 175.510 -0.489 0.000 1.016 67 N CA 1.212 54.162 53.050 -0.167 0.000 0.863 67 N CB -0.574 37.925 38.487 0.020 0.000 0.983 67 N HN 0.467 nan 8.380 nan 0.000 0.429 68 A N 0.769 123.063 122.820 -0.877 0.000 1.929 68 A HA 0.016 4.337 4.320 0.002 0.000 0.216 68 A C 2.275 179.530 177.584 -0.548 0.000 1.176 68 A CA 0.618 51.877 52.037 -1.297 0.000 0.628 68 A CB -0.606 17.923 19.000 -0.785 0.000 0.816 68 A HN 0.269 nan 8.150 nan 0.000 0.444 69 L N -0.907 120.099 121.223 -0.362 0.000 2.093 69 L HA -0.129 4.212 4.340 0.002 0.000 0.208 69 L C 2.671 179.421 176.870 -0.199 0.000 1.085 69 L CA 1.349 56.028 54.840 -0.268 0.000 0.755 69 L CB -0.160 41.664 42.059 -0.392 0.000 0.904 69 L HN 0.320 nan 8.230 nan 0.000 0.435 70 R N -1.306 119.085 120.500 -0.182 0.000 2.075 70 R HA -0.030 4.312 4.340 0.002 0.000 0.226 70 R C 2.278 178.531 176.300 -0.077 0.000 1.114 70 R CA 1.474 57.514 56.100 -0.100 0.000 0.972 70 R CB -0.218 30.043 30.300 -0.064 0.000 0.869 70 R HN 0.294 nan 8.270 nan 0.000 0.437 71 S N 0.143 115.780 115.700 -0.106 0.000 2.388 71 S HA 0.049 4.520 4.470 0.002 0.000 0.223 71 S C 1.489 176.051 174.600 -0.064 0.000 1.034 71 S CA 0.822 59.003 58.200 -0.032 0.000 0.963 71 S CB 0.208 63.484 63.200 0.128 0.000 0.827 71 S HN 0.133 nan 8.310 nan 0.000 0.481 72 M N 1.095 120.602 119.600 -0.155 0.000 2.428 72 M HA 0.306 4.787 4.480 0.002 0.000 0.239 72 M C 0.404 176.712 176.300 0.013 0.000 1.121 72 M CA -0.064 55.151 55.300 -0.143 0.000 1.019 72 M CB -1.331 31.049 32.600 -0.365 0.000 1.485 72 M HN 0.152 nan 8.290 nan 0.000 0.484 73 Q N 1.557 121.353 119.800 -0.008 0.000 2.247 73 Q HA 0.352 4.694 4.340 0.002 0.000 0.288 73 Q C 1.102 177.139 176.000 0.061 0.000 1.079 73 Q CA 1.497 57.309 55.803 0.015 0.000 0.932 73 Q CB -0.094 28.634 28.738 -0.018 0.000 1.133 73 Q HN 0.694 nan 8.270 nan 0.000 0.377 74 G N 3.858 112.702 108.800 0.074 0.000 2.153 74 G HA2 -0.328 3.634 3.960 0.002 0.000 0.252 74 G HA3 -0.328 3.634 3.960 0.002 0.000 0.252 74 G C -0.214 174.753 174.900 0.112 0.000 0.994 74 G CA 0.103 45.248 45.100 0.074 0.000 0.698 74 G HN 0.655 nan 8.290 nan 0.000 0.521 75 F N 2.057 122.012 119.950 0.008 0.000 2.472 75 F HA 0.544 5.072 4.527 0.002 0.000 0.364 75 F C -1.729 174.114 175.800 0.071 0.000 1.090 75 F CA -2.350 55.660 58.000 0.018 0.000 1.188 75 F CB 1.054 40.042 39.000 -0.021 0.000 1.105 75 F HN -0.052 nan 8.300 nan 0.000 0.536 76 P HA 0.003 nan 4.420 nan 0.000 0.264 76 P C -1.299 175.730 177.300 -0.452 0.000 1.229 76 P CA 0.530 63.359 63.100 -0.452 0.000 0.780 76 P CB -0.032 31.414 31.700 -0.423 0.000 0.808 77 F N 5.380 125.192 119.950 -0.230 0.000 2.553 77 F HA 0.331 4.859 4.527 0.002 0.000 0.335 77 F C -0.569 175.257 175.800 0.043 0.000 1.148 77 F CA -0.861 57.092 58.000 -0.079 0.000 0.963 77 F CB 0.597 39.683 39.000 0.144 0.000 1.217 77 F HN 0.245 nan 8.300 nan 0.000 0.441 78 Y N 4.899 124.955 120.300 -0.406 0.000 3.125 78 Y HA -0.278 4.273 4.550 0.002 0.000 0.200 78 Y C 0.787 176.597 175.900 -0.150 0.000 1.373 78 Y CA 1.133 59.048 58.100 -0.309 0.000 1.180 78 Y CB -2.007 36.234 38.460 -0.365 0.000 1.381 78 Y HN 0.799 nan 8.280 nan 0.000 0.501 79 D N -2.332 118.051 120.400 -0.029 0.000 2.978 79 D HA -0.236 4.406 4.640 0.002 0.000 0.205 79 D C 0.107 176.402 176.300 -0.008 0.000 1.093 79 D CA 1.726 55.711 54.000 -0.024 0.000 1.006 79 D CB -0.401 40.396 40.800 -0.006 0.000 1.116 79 D HN 0.574 nan 8.370 nan 0.000 0.419 80 K N 0.359 120.772 120.400 0.021 0.000 2.426 80 K HA 0.350 4.672 4.320 0.002 0.000 0.254 80 K C -2.733 173.902 176.600 0.058 0.000 0.936 80 K CA -1.906 54.406 56.287 0.041 0.000 0.801 80 K CB 2.498 35.038 32.500 0.067 0.000 1.139 80 K HN -0.134 nan 8.250 nan 0.000 0.424 81 P HA 0.043 nan 4.420 nan 0.000 0.271 81 P C -0.456 176.886 177.300 0.071 0.000 1.220 81 P CA 0.098 63.218 63.100 0.032 0.000 0.768 81 P CB 0.585 32.292 31.700 0.011 0.000 0.848 82 M N 2.993 122.658 119.600 0.108 0.000 2.228 82 M HA 0.224 4.705 4.480 0.002 0.000 0.326 82 M C 1.014 177.340 176.300 0.042 0.000 1.122 82 M CA 0.441 55.798 55.300 0.095 0.000 1.161 82 M CB 0.671 33.352 32.600 0.135 0.000 1.437 82 M HN 0.213 nan 8.290 nan 0.000 0.465 83 R N 2.712 123.210 120.500 -0.003 0.000 2.412 83 R HA 0.534 4.875 4.340 0.002 0.000 0.304 83 R C -1.766 174.495 176.300 -0.066 0.000 1.066 83 R CA -0.291 55.797 56.100 -0.020 0.000 0.923 83 R CB 0.675 30.969 30.300 -0.010 0.000 1.156 83 R HN 0.690 nan 8.270 nan 0.000 0.513 84 I N 3.609 124.145 120.570 -0.057 0.000 2.377 84 I HA 0.322 4.493 4.170 0.002 0.000 0.293 84 I C 0.126 176.188 176.117 -0.092 0.000 0.987 84 I CA -0.568 60.672 61.300 -0.098 0.000 1.185 84 I CB 1.882 39.823 38.000 -0.098 0.000 1.341 84 I HN 0.437 nan 8.210 nan 0.000 0.455 85 Q N 3.716 123.488 119.800 -0.047 0.000 2.552 85 Q HA 0.506 4.848 4.340 0.002 0.000 0.289 85 Q C -1.500 174.451 176.000 -0.082 0.000 1.097 85 Q CA -0.981 54.803 55.803 -0.031 0.000 0.812 85 Q CB 2.415 31.240 28.738 0.146 0.000 1.460 85 Q HN 0.370 nan 8.270 nan 0.000 0.452 86 Y N 0.222 120.569 120.300 0.079 0.000 2.300 86 Y HA 0.385 4.936 4.550 0.002 0.000 0.328 86 Y C 0.390 176.356 175.900 0.110 0.000 1.270 86 Y CA -0.493 57.655 58.100 0.080 0.000 1.352 86 Y CB 0.688 39.174 38.460 0.044 0.000 1.286 86 Y HN 0.604 nan 8.280 nan 0.000 0.536 87 A N 1.618 124.635 122.820 0.328 0.000 2.450 87 A HA 0.459 4.780 4.320 0.002 0.000 0.255 87 A C 1.367 179.051 177.584 0.167 0.000 1.096 87 A CA -0.016 52.181 52.037 0.267 0.000 0.778 87 A CB 0.068 19.251 19.000 0.304 0.000 1.031 87 A HN 0.971 nan 8.150 nan 0.000 0.494 88 K N 1.649 122.106 120.400 0.096 0.000 2.057 88 K HA 0.025 4.347 4.320 0.002 0.000 0.207 88 K C 1.073 177.698 176.600 0.042 0.000 1.049 88 K CA 2.204 58.519 56.287 0.046 0.000 0.931 88 K CB -1.071 31.430 32.500 0.002 0.000 0.714 88 K HN 1.297 nan 8.250 nan 0.000 0.440 89 T N -1.986 112.596 114.554 0.047 0.000 2.926 89 T HA 0.488 4.839 4.350 0.002 0.000 0.289 89 T C -0.984 173.747 174.700 0.051 0.000 1.054 89 T CA -0.883 61.236 62.100 0.033 0.000 1.015 89 T CB 1.517 70.388 68.868 0.006 0.000 1.167 89 T HN 0.202 nan 8.240 nan 0.000 0.526 90 D N 1.570 121.995 120.400 0.041 0.000 2.382 90 D HA 0.308 4.949 4.640 0.002 0.000 0.245 90 D C 0.295 176.603 176.300 0.014 0.000 1.120 90 D CA 0.117 54.147 54.000 0.050 0.000 0.890 90 D CB 1.083 41.905 40.800 0.037 0.000 1.201 90 D HN 0.492 nan 8.370 nan 0.000 0.433 91 S N 0.987 116.698 115.700 0.017 0.000 2.600 91 S HA 0.007 4.478 4.470 0.002 0.000 0.265 91 S C 0.891 175.467 174.600 -0.039 0.000 1.325 91 S CA -0.682 57.502 58.200 -0.026 0.000 1.002 91 S CB 0.881 64.076 63.200 -0.009 0.000 0.921 91 S HN 0.339 nan 8.310 nan 0.000 0.554 92 D N 1.080 121.448 120.400 -0.054 0.000 2.144 92 D HA -0.076 4.565 4.640 0.002 0.000 0.199 92 D C 1.577 177.851 176.300 -0.043 0.000 0.984 92 D CA 0.758 54.730 54.000 -0.048 0.000 0.834 92 D CB -0.140 40.629 40.800 -0.051 0.000 0.955 92 D HN 0.491 nan 8.370 nan 0.000 0.465 93 I N 0.087 120.631 120.570 -0.042 0.000 2.493 93 I HA -0.182 3.989 4.170 0.002 0.000 0.254 93 I C 1.300 177.382 176.117 -0.058 0.000 1.160 93 I CA 0.758 62.033 61.300 -0.041 0.000 1.445 93 I CB 0.262 38.244 38.000 -0.031 0.000 1.086 93 I HN -0.074 nan 8.210 nan 0.000 0.433 94 I N 0.568 121.093 120.570 -0.075 0.000 2.556 94 I HA 0.015 4.186 4.170 0.002 0.000 0.251 94 I C 2.723 178.778 176.117 -0.103 0.000 1.105 94 I CA 1.245 62.464 61.300 -0.136 0.000 1.436 94 I CB -1.817 36.056 38.000 -0.212 0.000 1.139 94 I HN 0.144 nan 8.210 nan 0.000 0.438 95 A N 1.257 124.040 122.820 -0.063 0.000 1.972 95 A HA -0.034 4.287 4.320 0.002 0.000 0.219 95 A C 1.666 179.229 177.584 -0.036 0.000 1.169 95 A CA 1.901 53.914 52.037 -0.040 0.000 0.635 95 A CB -0.676 18.309 19.000 -0.026 0.000 0.810 95 A HN 0.432 nan 8.150 nan 0.000 0.446 96 K N 0.000 120.377 120.400 -0.038 0.000 2.780 96 K HA 0.000 4.321 4.320 0.002 0.000 0.191 96 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 96 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543