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 3m99_1_C DATA FIRST_RESID 6 DATA SEQUENCE AQLKSQIQQY LVESGNYELI SNELKARLLQ EGWVDKVKDL TKSEMNINES DATA SEQUENCE TNFTQILSTV EPKALEMVSD STRETVLKQI REFLEEIVDT Q 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.588 177.584 0.007 0.000 1.274 6 A CA 0.000 52.040 52.037 0.005 0.000 0.836 6 A CB 0.000 19.002 19.000 0.004 0.000 0.831 7 Q N -0.139 119.665 119.800 0.006 0.000 2.322 7 Q HA 0.294 4.634 4.340 0.000 0.000 0.203 7 Q C 0.060 176.066 176.000 0.009 0.000 0.923 7 Q CA 0.020 55.827 55.803 0.007 0.000 0.949 7 Q CB -0.528 28.213 28.738 0.005 0.000 1.039 7 Q HN 0.601 nan 8.270 nan 0.000 0.496 8 L N 0.893 122.121 121.223 0.009 0.000 2.821 8 L HA -0.074 4.266 4.340 0.000 0.000 0.254 8 L C 1.683 178.563 176.870 0.017 0.000 1.151 8 L CA 0.324 55.170 54.840 0.011 0.000 0.937 8 L CB -0.286 41.778 42.059 0.007 0.000 1.141 8 L HN 0.043 nan 8.230 nan 0.000 0.425 9 K N -0.651 119.760 120.400 0.018 0.000 2.308 9 K HA 0.070 4.390 4.320 0.000 0.000 0.197 9 K C 1.913 178.529 176.600 0.025 0.000 1.049 9 K CA 0.824 57.126 56.287 0.025 0.000 0.991 9 K CB 0.239 32.753 32.500 0.023 0.000 0.836 9 K HN -0.005 nan 8.250 nan 0.000 0.500 10 S N 0.530 116.239 115.700 0.016 0.000 2.421 10 S HA 0.031 4.501 4.470 0.000 0.000 0.224 10 S C 1.675 176.280 174.600 0.008 0.000 1.035 10 S CA 0.399 58.602 58.200 0.006 0.000 0.953 10 S CB -0.056 63.144 63.200 -0.001 0.000 0.810 10 S HN 0.333 nan 8.310 nan 0.000 0.497 11 Q N 0.519 120.328 119.800 0.015 0.000 2.124 11 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 11 Q C 2.046 178.074 176.000 0.047 0.000 0.977 11 Q CA 0.914 56.731 55.803 0.024 0.000 0.850 11 Q CB -0.186 28.563 28.738 0.019 0.000 0.901 11 Q HN 0.405 nan 8.270 nan 0.000 0.429 12 I N 0.639 121.238 120.570 0.048 0.000 2.493 12 I HA -0.241 3.929 4.170 0.000 0.000 0.254 12 I C 1.868 178.050 176.117 0.109 0.000 1.160 12 I CA 1.440 62.784 61.300 0.073 0.000 1.445 12 I CB -0.159 37.874 38.000 0.054 0.000 1.086 12 I HN 0.331 nan 8.210 nan 0.000 0.433 13 Q N -0.055 119.785 119.800 0.067 0.000 2.187 13 Q HA -0.250 4.090 4.340 0.000 0.000 0.199 13 Q C 2.105 178.092 176.000 -0.022 0.000 0.957 13 Q CA 1.183 57.009 55.803 0.038 0.000 0.857 13 Q CB 0.141 28.874 28.738 -0.009 0.000 0.929 13 Q HN 0.490 nan 8.270 nan 0.000 0.453 14 Q N -0.483 119.314 119.800 -0.006 0.000 2.084 14 Q HA -0.239 4.102 4.340 0.000 0.000 0.202 14 Q C 1.635 177.636 176.000 0.002 0.000 0.978 14 Q CA 1.824 57.611 55.803 -0.026 0.000 0.844 14 Q CB -0.399 28.339 28.738 -0.000 0.000 0.898 14 Q HN 0.545 nan 8.270 nan 0.000 0.426 15 Y N -0.256 120.022 120.300 -0.036 0.000 2.114 15 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 15 Y C 1.577 177.457 175.900 -0.034 0.000 1.143 15 Y CA 1.506 59.588 58.100 -0.030 0.000 1.135 15 Y CB -0.406 38.044 38.460 -0.016 0.000 0.980 15 Y HN 0.198 nan 8.280 nan 0.000 0.499 16 L N -0.220 121.022 121.223 0.032 0.000 2.064 16 L HA -0.288 4.052 4.340 0.000 0.000 0.216 16 L C 2.460 179.252 176.870 -0.130 0.000 1.077 16 L CA 1.700 56.519 54.840 -0.034 0.000 0.766 16 L CB -1.244 40.950 42.059 0.225 0.000 0.890 16 L HN 0.257 nan 8.230 nan 0.000 0.435 17 V N -1.090 118.743 119.914 -0.134 0.000 2.323 17 V HA -0.191 3.929 4.120 0.000 0.000 0.244 17 V C 2.367 178.357 176.094 -0.174 0.000 1.041 17 V CA 1.378 63.593 62.300 -0.141 0.000 1.025 17 V CB -0.499 31.189 31.823 -0.225 0.000 0.656 17 V HN 0.439 nan 8.190 nan 0.000 0.451 18 E N 0.822 120.888 120.200 -0.223 0.000 2.338 18 E HA -0.117 4.233 4.350 0.000 0.000 0.197 18 E C 2.141 178.572 176.600 -0.281 0.000 1.007 18 E CA 1.445 57.718 56.400 -0.211 0.000 0.849 18 E CB -0.091 29.509 29.700 -0.167 0.000 0.774 18 E HN 0.749 nan 8.360 nan 0.000 0.506 19 S N -1.392 114.039 115.700 -0.449 0.000 2.557 19 S HA 0.283 4.753 4.470 0.000 0.000 0.223 19 S C 1.484 175.911 174.600 -0.288 0.000 0.969 19 S CA 0.352 58.279 58.200 -0.454 0.000 0.927 19 S CB 0.633 63.322 63.200 -0.851 0.000 0.806 19 S HN 0.227 nan 8.310 nan 0.000 0.489 20 G N 1.944 110.619 108.800 -0.209 0.000 2.180 20 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 20 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 20 G C 0.585 175.400 174.900 -0.143 0.000 0.989 20 G CA 0.543 45.567 45.100 -0.127 0.000 0.692 20 G HN 0.573 nan 8.290 nan 0.000 0.526 21 N N -1.338 117.224 118.700 -0.231 0.000 2.412 21 N HA 0.161 4.901 4.740 0.000 0.000 0.184 21 N C 1.367 176.797 175.510 -0.134 0.000 1.101 21 N CA 0.691 53.547 53.050 -0.323 0.000 0.881 21 N CB -0.184 37.897 38.487 -0.676 0.000 0.969 21 N HN 0.578 nan 8.380 nan 0.000 0.459 22 Y N 1.612 121.824 120.300 -0.146 0.000 2.269 22 Y HA -0.038 4.513 4.550 0.000 0.000 0.294 22 Y C 2.201 178.084 175.900 -0.028 0.000 1.120 22 Y CA 1.319 59.383 58.100 -0.060 0.000 1.159 22 Y CB 0.056 38.482 38.460 -0.057 0.000 1.024 22 Y HN 0.192 nan 8.280 nan 0.000 0.532 23 E N -0.440 119.802 120.200 0.070 0.000 2.208 23 E HA -0.190 4.160 4.350 0.000 0.000 0.193 23 E C 1.963 178.543 176.600 -0.033 0.000 0.988 23 E CA 1.102 57.511 56.400 0.015 0.000 0.828 23 E CB -0.607 29.120 29.700 0.045 0.000 0.763 23 E HN 0.479 nan 8.360 nan 0.000 0.478 24 L N 1.004 122.209 121.223 -0.029 0.000 2.127 24 L HA -0.111 4.230 4.340 0.000 0.000 0.211 24 L C 2.263 179.135 176.870 0.003 0.000 1.089 24 L CA 1.426 56.266 54.840 -0.000 0.000 0.757 24 L CB -0.038 42.034 42.059 0.022 0.000 0.899 24 L HN 0.234 nan 8.230 nan 0.000 0.434 25 I N -2.653 117.890 120.570 -0.045 0.000 2.703 25 I HA -0.140 4.030 4.170 0.000 0.000 0.259 25 I C 2.358 178.391 176.117 -0.140 0.000 1.151 25 I CA 0.443 61.703 61.300 -0.066 0.000 1.470 25 I CB -0.212 37.738 38.000 -0.082 0.000 1.112 25 I HN 0.049 nan 8.210 nan 0.000 0.437 26 S N 1.129 116.705 115.700 -0.206 0.000 2.348 26 S HA -0.146 4.325 4.470 0.000 0.000 0.221 26 S C 1.814 176.367 174.600 -0.077 0.000 1.033 26 S CA 1.521 59.625 58.200 -0.159 0.000 1.010 26 S CB -0.273 62.846 63.200 -0.135 0.000 0.891 26 S HN 0.421 nan 8.310 nan 0.000 0.442 27 N N 1.327 119.997 118.700 -0.051 0.000 2.058 27 N HA -0.067 4.673 4.740 0.000 0.000 0.191 27 N C 1.707 177.201 175.510 -0.025 0.000 1.037 27 N CA 0.916 53.952 53.050 -0.023 0.000 0.848 27 N CB -0.589 37.892 38.487 -0.010 0.000 1.021 27 N HN 0.320 nan 8.380 nan 0.000 0.422 28 E N 0.740 120.924 120.200 -0.027 0.000 2.086 28 E HA -0.185 4.165 4.350 0.000 0.000 0.200 28 E C 2.003 178.574 176.600 -0.048 0.000 1.012 28 E CA 0.727 57.110 56.400 -0.028 0.000 0.812 28 E CB -0.476 29.213 29.700 -0.019 0.000 0.743 28 E HN 0.208 nan 8.360 nan 0.000 0.453 29 L N 1.652 122.833 121.223 -0.069 0.000 2.017 29 L HA -0.156 4.185 4.340 0.000 0.000 0.208 29 L C 2.076 178.891 176.870 -0.090 0.000 1.073 29 L CA 1.877 56.657 54.840 -0.100 0.000 0.745 29 L CB -0.464 41.522 42.059 -0.122 0.000 0.894 29 L HN -0.051 nan 8.230 nan 0.000 0.432 30 K N -0.406 119.962 120.400 -0.055 0.000 2.034 30 K HA -0.235 4.085 4.320 0.000 0.000 0.214 30 K C 2.063 178.663 176.600 0.000 0.000 1.051 30 K CA 1.774 58.053 56.287 -0.013 0.000 0.931 30 K CB -0.549 31.956 32.500 0.008 0.000 0.715 30 K HN 0.524 nan 8.250 nan 0.000 0.446 31 A N 1.624 124.440 122.820 -0.007 0.000 1.851 31 A HA -0.217 4.103 4.320 0.000 0.000 0.216 31 A C 2.101 179.684 177.584 -0.002 0.000 1.195 31 A CA 1.668 53.707 52.037 0.003 0.000 0.622 31 A CB -0.589 18.410 19.000 -0.002 0.000 0.831 31 A HN 0.258 nan 8.150 nan 0.000 0.444 32 R N -0.789 119.694 120.500 -0.028 0.000 2.117 32 R HA -0.115 4.225 4.340 0.000 0.000 0.243 32 R C 2.041 178.320 176.300 -0.036 0.000 1.143 32 R CA 1.559 57.635 56.100 -0.039 0.000 0.968 32 R CB -0.503 29.755 30.300 -0.071 0.000 0.863 32 R HN 0.545 nan 8.270 nan 0.000 0.444 33 L N -0.030 121.161 121.223 -0.053 0.000 2.179 33 L HA -0.133 4.207 4.340 0.000 0.000 0.208 33 L C 2.263 179.235 176.870 0.171 0.000 1.096 33 L CA 0.367 55.202 54.840 -0.009 0.000 0.779 33 L CB -0.243 41.739 42.059 -0.129 0.000 0.922 33 L HN 0.187 nan 8.230 nan 0.000 0.443 34 L N -0.529 120.765 121.223 0.118 0.000 2.109 34 L HA -0.169 4.171 4.340 0.000 0.000 0.207 34 L C 2.498 179.423 176.870 0.091 0.000 1.086 34 L CA 1.705 56.616 54.840 0.119 0.000 0.760 34 L CB -0.525 41.582 42.059 0.080 0.000 0.910 34 L HN 0.227 nan 8.230 nan 0.000 0.437 35 Q N -0.372 119.466 119.800 0.064 0.000 2.123 35 Q HA -0.160 4.180 4.340 0.000 0.000 0.199 35 Q C 1.583 177.618 176.000 0.058 0.000 0.966 35 Q CA 1.416 57.248 55.803 0.048 0.000 0.845 35 Q CB -0.100 28.655 28.738 0.028 0.000 0.907 35 Q HN 0.654 nan 8.270 nan 0.000 0.439 36 E N -0.072 120.174 120.200 0.076 0.000 2.512 36 E HA 0.025 4.375 4.350 0.000 0.000 0.195 36 E C 0.657 177.330 176.600 0.122 0.000 1.083 36 E CA 0.199 56.651 56.400 0.087 0.000 0.873 36 E CB -0.043 29.708 29.700 0.085 0.000 0.897 36 E HN 0.493 nan 8.360 nan 0.000 0.514 37 G N 1.039 109.909 108.800 0.116 0.000 2.203 37 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 37 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 37 G C 0.355 175.332 174.900 0.127 0.000 1.012 37 G CA 0.626 45.784 45.100 0.096 0.000 0.749 37 G HN 0.545 nan 8.290 nan 0.000 0.512 38 W N -0.039 121.261 121.300 -0.000 0.000 2.413 38 W HA 0.072 4.732 4.660 0.000 0.000 0.315 38 W C 2.236 178.756 176.519 0.002 0.000 1.186 38 W CA 2.589 59.934 57.345 -0.000 0.000 1.326 38 W CB -0.569 28.890 29.460 -0.001 0.000 1.153 38 W HN 0.173 nan 8.180 nan 0.000 0.489 39 V N 1.703 121.738 119.914 0.202 0.000 2.278 39 V HA -0.392 3.728 4.120 0.000 0.000 0.251 39 V C 1.913 177.921 176.094 -0.142 0.000 1.062 39 V CA 2.554 64.845 62.300 -0.016 0.000 1.038 39 V CB -1.206 30.703 31.823 0.143 0.000 0.646 39 V HN 0.125 nan 8.190 nan 0.000 0.447 40 D N -0.438 119.928 120.400 -0.056 0.000 2.123 40 D HA -0.170 4.471 4.640 0.000 0.000 0.196 40 D C 2.195 178.425 176.300 -0.117 0.000 0.992 40 D CA 1.287 55.248 54.000 -0.064 0.000 0.833 40 D CB -0.250 40.538 40.800 -0.020 0.000 0.954 40 D HN 0.374 nan 8.370 nan 0.000 0.455 41 K N 0.185 120.493 120.400 -0.154 0.000 2.155 41 K HA -0.013 4.308 4.320 0.000 0.000 0.203 41 K C 1.784 178.223 176.600 -0.268 0.000 1.052 41 K CA 0.318 56.502 56.287 -0.173 0.000 0.948 41 K CB 0.214 32.634 32.500 -0.133 0.000 0.728 41 K HN -0.013 nan 8.250 nan 0.000 0.448 42 V N 1.468 121.109 119.914 -0.455 0.000 2.453 42 V HA -0.174 3.946 4.120 0.000 0.000 0.247 42 V C 1.804 177.723 176.094 -0.291 0.000 1.048 42 V CA 1.515 63.516 62.300 -0.499 0.000 1.049 42 V CB -0.234 31.043 31.823 -0.911 0.000 0.672 42 V HN 0.268 nan 8.190 nan 0.000 0.457 43 K N -0.189 120.072 120.400 -0.231 0.000 2.209 43 K HA -0.157 4.164 4.320 0.000 0.000 0.204 43 K C 1.644 178.181 176.600 -0.104 0.000 1.048 43 K CA 1.391 57.597 56.287 -0.135 0.000 0.940 43 K CB -0.131 32.313 32.500 -0.093 0.000 0.729 43 K HN 0.452 nan 8.250 nan 0.000 0.451 44 D N 0.716 121.048 120.400 -0.112 0.000 2.197 44 D HA -0.079 4.561 4.640 0.000 0.000 0.212 44 D C 1.770 178.020 176.300 -0.083 0.000 0.963 44 D CA 0.409 54.360 54.000 -0.082 0.000 0.864 44 D CB -0.187 40.571 40.800 -0.070 0.000 1.009 44 D HN -0.031 nan 8.370 nan 0.000 0.479 45 L N 1.210 122.368 121.223 -0.108 0.000 2.089 45 L HA -0.198 4.143 4.340 0.000 0.000 0.213 45 L C 2.041 178.858 176.870 -0.088 0.000 1.079 45 L CA 1.788 56.569 54.840 -0.098 0.000 0.758 45 L CB -0.986 40.998 42.059 -0.124 0.000 0.891 45 L HN -0.036 nan 8.230 nan 0.000 0.433 46 T N -0.565 113.930 114.554 -0.098 0.000 2.746 46 T HA -0.183 4.167 4.350 0.000 0.000 0.267 46 T C 1.799 176.464 174.700 -0.060 0.000 1.039 46 T CA 1.810 63.860 62.100 -0.083 0.000 1.142 46 T CB -0.131 68.687 68.868 -0.083 0.000 0.866 46 T HN 0.405 nan 8.240 nan 0.000 0.444 47 K N 0.966 121.334 120.400 -0.053 0.000 2.288 47 K HA 0.078 4.398 4.320 0.000 0.000 0.201 47 K C 2.674 179.253 176.600 -0.035 0.000 1.048 47 K CA 0.687 56.951 56.287 -0.038 0.000 0.956 47 K CB -0.056 32.424 32.500 -0.033 0.000 0.746 47 K HN 0.098 nan 8.250 nan 0.000 0.461 48 S N 1.438 117.114 115.700 -0.040 0.000 2.344 48 S HA -0.148 4.323 4.470 0.000 0.000 0.217 48 S C 1.703 176.283 174.600 -0.033 0.000 1.033 48 S CA 1.282 59.461 58.200 -0.035 0.000 1.017 48 S CB -0.163 63.014 63.200 -0.038 0.000 0.941 48 S HN 0.296 nan 8.310 nan 0.000 0.430 49 E N 0.909 121.085 120.200 -0.040 0.000 2.171 49 E HA -0.162 4.188 4.350 0.000 0.000 0.197 49 E C 1.951 178.531 176.600 -0.033 0.000 0.997 49 E CA 1.005 57.381 56.400 -0.040 0.000 0.810 49 E CB -0.377 29.291 29.700 -0.053 0.000 0.738 49 E HN 0.538 nan 8.360 nan 0.000 0.467 50 M N 0.396 119.978 119.600 -0.031 0.000 2.236 50 M HA -0.099 4.381 4.480 0.000 0.000 0.266 50 M C 1.432 177.722 176.300 -0.016 0.000 1.070 50 M CA 1.077 56.364 55.300 -0.021 0.000 1.137 50 M CB -0.044 32.545 32.600 -0.018 0.000 1.378 50 M HN 0.006 nan 8.290 nan 0.000 0.426 51 N N 0.319 119.008 118.700 -0.017 0.000 2.290 51 N HA 0.081 4.821 4.740 0.000 0.000 0.179 51 N C 1.505 177.007 175.510 -0.014 0.000 1.016 51 N CA 0.976 54.018 53.050 -0.014 0.000 0.871 51 N CB -0.047 38.431 38.487 -0.014 0.000 0.987 51 N HN 0.251 nan 8.380 nan 0.000 0.431 52 I N 0.812 121.371 120.570 -0.017 0.000 2.130 52 I HA -0.192 3.978 4.170 0.000 0.000 0.234 52 I C 0.877 176.985 176.117 -0.015 0.000 1.067 52 I CA 1.109 62.400 61.300 -0.016 0.000 1.339 52 I CB -0.313 37.676 38.000 -0.019 0.000 1.073 52 I HN 0.060 nan 8.210 nan 0.000 0.405 53 N N 0.974 119.663 118.700 -0.018 0.000 2.635 53 N HA -0.140 4.601 4.740 0.000 0.000 0.191 53 N C -0.117 175.385 175.510 -0.013 0.000 1.155 53 N CA 0.337 53.377 53.050 -0.016 0.000 0.927 53 N CB -0.226 38.248 38.487 -0.021 0.000 0.976 53 N HN 0.134 nan 8.380 nan 0.000 0.448 54 E N 0.585 120.778 120.200 -0.011 0.000 2.332 54 E HA -0.234 4.116 4.350 0.000 0.000 0.162 54 E C -1.150 175.446 176.600 -0.006 0.000 1.637 54 E CA 0.517 56.912 56.400 -0.008 0.000 0.654 54 E CB -1.562 28.134 29.700 -0.006 0.000 1.072 54 E HN 0.261 nan 8.360 nan 0.000 0.336 55 S N 0.633 116.330 115.700 -0.006 0.000 2.558 55 S HA 0.529 4.999 4.470 0.000 0.000 0.277 55 S C -0.003 174.597 174.600 0.000 0.000 1.143 55 S CA 0.143 58.342 58.200 -0.002 0.000 0.865 55 S CB 1.223 64.420 63.200 -0.005 0.000 1.102 55 S HN 0.413 nan 8.310 nan 0.000 0.454 56 T N 0.135 114.696 114.554 0.011 0.000 3.252 56 T HA 0.346 4.696 4.350 0.000 0.000 0.286 56 T C 0.076 174.803 174.700 0.045 0.000 1.013 56 T CA -0.520 61.594 62.100 0.023 0.000 0.914 56 T CB -0.438 68.445 68.868 0.025 0.000 1.131 56 T HN 0.507 nan 8.240 nan 0.000 0.529 57 N N 0.968 119.690 118.700 0.037 0.000 2.430 57 N HA 0.123 4.863 4.740 0.000 0.000 0.265 57 N C 0.467 176.025 175.510 0.081 0.000 1.100 57 N CA -0.382 52.706 53.050 0.065 0.000 0.961 57 N CB 0.724 39.236 38.487 0.042 0.000 1.075 57 N HN 0.204 nan 8.380 nan 0.000 0.478 58 F N 4.042 123.992 119.950 -0.001 0.000 2.069 58 F HA -0.220 4.308 4.527 0.000 0.000 0.298 58 F C 2.066 177.867 175.800 0.002 0.000 1.113 58 F CA 1.927 59.927 58.000 0.000 0.000 1.214 58 F CB -0.407 38.595 39.000 0.002 0.000 0.978 58 F HN 0.511 nan 8.300 nan 0.000 0.474 59 T N 0.110 114.738 114.554 0.123 0.000 2.788 59 T HA -0.239 4.111 4.350 0.000 0.000 0.268 59 T C 1.920 176.570 174.700 -0.084 0.000 1.044 59 T CA 1.401 63.513 62.100 0.020 0.000 1.139 59 T CB -0.453 68.477 68.868 0.103 0.000 0.867 59 T HN 0.337 nan 8.240 nan 0.000 0.454 60 Q N 0.342 120.112 119.800 -0.049 0.000 2.046 60 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 60 Q C 2.329 178.275 176.000 -0.091 0.000 0.975 60 Q CA 1.132 56.905 55.803 -0.050 0.000 0.836 60 Q CB -0.171 28.556 28.738 -0.020 0.000 0.896 60 Q HN 0.419 nan 8.270 nan 0.000 0.428 61 I N 0.983 121.476 120.570 -0.128 0.000 2.439 61 I HA -0.212 3.958 4.170 0.000 0.000 0.251 61 I C 2.403 178.392 176.117 -0.213 0.000 1.139 61 I CA 0.524 61.736 61.300 -0.147 0.000 1.438 61 I CB -1.210 36.713 38.000 -0.130 0.000 1.085 61 I HN 0.213 nan 8.210 nan 0.000 0.427 62 L N 1.450 122.461 121.223 -0.353 0.000 2.141 62 L HA -0.159 4.181 4.340 0.000 0.000 0.209 62 L C 2.650 179.404 176.870 -0.193 0.000 1.094 62 L CA 2.046 56.659 54.840 -0.379 0.000 0.763 62 L CB -0.676 40.987 42.059 -0.660 0.000 0.908 62 L HN 0.300 nan 8.230 nan 0.000 0.437 63 S N -2.197 113.418 115.700 -0.142 0.000 2.447 63 S HA -0.146 4.325 4.470 0.000 0.000 0.233 63 S C 1.767 176.332 174.600 -0.059 0.000 1.006 63 S CA 1.249 59.403 58.200 -0.076 0.000 0.957 63 S CB -1.069 62.099 63.200 -0.053 0.000 0.773 63 S HN 0.702 nan 8.310 nan 0.000 0.507 64 T N -1.651 112.861 114.554 -0.070 0.000 3.034 64 T HA 0.268 4.618 4.350 0.000 0.000 0.248 64 T C 1.690 176.358 174.700 -0.055 0.000 1.040 64 T CA 0.564 62.633 62.100 -0.053 0.000 1.107 64 T CB -0.461 68.377 68.868 -0.051 0.000 0.932 64 T HN 0.189 nan 8.240 nan 0.000 0.474 65 V N 1.907 121.774 119.914 -0.078 0.000 2.407 65 V HA -0.036 4.084 4.120 0.000 0.000 0.245 65 V C 2.763 178.827 176.094 -0.051 0.000 1.041 65 V CA 2.004 64.257 62.300 -0.078 0.000 1.040 65 V CB -0.559 31.198 31.823 -0.111 0.000 0.671 65 V HN 0.592 nan 8.190 nan 0.000 0.455 66 E N 0.532 120.704 120.200 -0.047 0.000 2.058 66 E HA -0.222 4.128 4.350 0.000 0.000 0.194 66 E C -0.229 176.388 176.600 0.029 0.000 0.997 66 E CA 1.835 58.234 56.400 -0.001 0.000 0.801 66 E CB -0.794 28.902 29.700 -0.006 0.000 0.746 66 E HN 0.471 nan 8.360 nan 0.000 0.450 67 P HA -0.145 nan 4.420 nan 0.000 0.215 67 P C 0.822 178.143 177.300 0.035 0.000 1.157 67 P CA 1.549 64.663 63.100 0.024 0.000 0.863 67 P CB -0.002 31.703 31.700 0.009 0.000 0.787 68 K N -0.259 120.153 120.400 0.020 0.000 1.985 68 K HA -0.076 4.244 4.320 0.000 0.000 0.210 68 K C 2.161 178.796 176.600 0.057 0.000 1.047 68 K CA 1.625 57.926 56.287 0.023 0.000 0.932 68 K CB -0.863 31.634 32.500 -0.006 0.000 0.716 68 K HN -0.010 nan 8.250 nan 0.000 0.439 69 A N 1.055 123.903 122.820 0.046 0.000 2.186 69 A HA -0.140 4.181 4.320 0.000 0.000 0.219 69 A C 1.902 179.669 177.584 0.305 0.000 1.159 69 A CA 1.067 53.165 52.037 0.101 0.000 0.680 69 A CB -0.286 18.710 19.000 -0.006 0.000 0.787 69 A HN 0.174 nan 8.150 nan 0.000 0.467 70 L N -0.859 120.478 121.223 0.189 0.000 2.249 70 L HA 0.099 4.439 4.340 0.000 0.000 0.207 70 L C 1.937 178.884 176.870 0.129 0.000 1.090 70 L CA 1.505 56.445 54.840 0.166 0.000 0.802 70 L CB -0.551 41.566 42.059 0.097 0.000 0.947 70 L HN 0.307 nan 8.230 nan 0.000 0.453 71 E N -1.079 119.189 120.200 0.113 0.000 2.216 71 E HA -0.139 4.211 4.350 0.000 0.000 0.192 71 E C 2.045 178.719 176.600 0.123 0.000 0.988 71 E CA 0.564 57.016 56.400 0.087 0.000 0.834 71 E CB -0.059 29.677 29.700 0.060 0.000 0.772 71 E HN 0.436 nan 8.360 nan 0.000 0.479 72 M N 1.190 120.917 119.600 0.212 0.000 2.549 72 M HA -0.075 4.406 4.480 0.000 0.000 0.260 72 M C 0.750 177.261 176.300 0.352 0.000 1.076 72 M CA 0.313 55.782 55.300 0.282 0.000 1.090 72 M CB 0.198 32.970 32.600 0.287 0.000 1.418 72 M HN -0.161 nan 8.290 nan 0.000 0.486 73 V N 0.616 120.650 119.914 0.201 0.000 2.585 73 V HA 0.188 4.308 4.120 0.000 0.000 0.296 73 V C 0.415 176.488 176.094 -0.034 0.000 1.035 73 V CA -0.844 61.397 62.300 -0.098 0.000 1.084 73 V CB 0.265 31.917 31.823 -0.286 0.000 0.953 73 V HN 0.411 nan 8.190 nan 0.000 0.483 74 S N 2.814 118.485 115.700 -0.048 0.000 2.546 74 S HA 0.015 4.486 4.470 0.000 0.000 0.290 74 S C 0.653 175.226 174.600 -0.045 0.000 1.290 74 S CA 0.201 58.386 58.200 -0.025 0.000 1.069 74 S CB 0.525 63.710 63.200 -0.024 0.000 0.846 74 S HN 0.858 nan 8.310 nan 0.000 0.495 75 D N 2.179 122.564 120.400 -0.025 0.000 2.351 75 D HA -0.084 4.556 4.640 0.000 0.000 0.216 75 D C 1.828 178.106 176.300 -0.036 0.000 0.968 75 D CA 1.066 55.048 54.000 -0.029 0.000 0.899 75 D CB -0.050 40.740 40.800 -0.016 0.000 0.907 75 D HN 0.654 nan 8.370 nan 0.000 0.514 76 S N -0.122 115.557 115.700 -0.036 0.000 2.338 76 S HA -0.131 4.339 4.470 0.000 0.000 0.218 76 S C 2.051 176.618 174.600 -0.056 0.000 1.032 76 S CA 1.684 59.861 58.200 -0.039 0.000 0.999 76 S CB -0.232 62.949 63.200 -0.031 0.000 0.905 76 S HN 0.132 nan 8.310 nan 0.000 0.439 77 T N 2.274 116.785 114.554 -0.073 0.000 2.635 77 T HA -0.150 4.200 4.350 0.000 0.000 0.267 77 T C 1.938 176.576 174.700 -0.103 0.000 1.040 77 T CA 1.742 63.783 62.100 -0.098 0.000 1.156 77 T CB -0.475 68.306 68.868 -0.145 0.000 0.863 77 T HN 0.466 nan 8.240 nan 0.000 0.430 78 R N 0.791 121.227 120.500 -0.105 0.000 2.113 78 R HA -0.227 4.113 4.340 0.000 0.000 0.244 78 R C 2.410 178.666 176.300 -0.072 0.000 1.142 78 R CA 2.163 58.208 56.100 -0.092 0.000 0.953 78 R CB -0.226 30.028 30.300 -0.075 0.000 0.860 78 R HN 0.335 nan 8.270 nan 0.000 0.438 79 E N -0.287 119.877 120.200 -0.061 0.000 2.015 79 E HA -0.133 4.217 4.350 0.000 0.000 0.191 79 E C 1.822 178.386 176.600 -0.061 0.000 0.991 79 E CA 2.518 58.886 56.400 -0.053 0.000 0.802 79 E CB -0.340 29.334 29.700 -0.044 0.000 0.759 79 E HN 0.519 nan 8.360 nan 0.000 0.447 80 T N -1.063 113.453 114.554 -0.063 0.000 2.720 80 T HA -0.165 4.185 4.350 0.000 0.000 0.268 80 T C 2.015 176.667 174.700 -0.080 0.000 1.037 80 T CA 1.701 63.761 62.100 -0.068 0.000 1.144 80 T CB -0.819 68.012 68.868 -0.061 0.000 0.864 80 T HN 0.042 nan 8.240 nan 0.000 0.444 81 V N 1.049 120.914 119.914 -0.081 0.000 2.453 81 V HA 0.028 4.148 4.120 0.000 0.000 0.247 81 V C 2.501 178.547 176.094 -0.080 0.000 1.048 81 V CA 0.904 63.153 62.300 -0.084 0.000 1.049 81 V CB -0.831 30.937 31.823 -0.092 0.000 0.672 81 V HN 0.264 nan 8.190 nan 0.000 0.457 82 L N -0.078 121.102 121.223 -0.072 0.000 2.093 82 L HA -0.046 4.295 4.340 0.000 0.000 0.208 82 L C 2.400 179.229 176.870 -0.070 0.000 1.085 82 L CA 1.833 56.638 54.840 -0.058 0.000 0.755 82 L CB -0.702 41.328 42.059 -0.048 0.000 0.904 82 L HN 0.117 nan 8.230 nan 0.000 0.435 83 K N -0.582 119.769 120.400 -0.082 0.000 2.097 83 K HA -0.228 4.093 4.320 0.000 0.000 0.206 83 K C 2.063 178.571 176.600 -0.155 0.000 1.049 83 K CA 1.490 57.719 56.287 -0.097 0.000 0.933 83 K CB -0.047 32.401 32.500 -0.086 0.000 0.717 83 K HN 0.523 nan 8.250 nan 0.000 0.442 84 Q N 0.353 120.045 119.800 -0.180 0.000 2.079 84 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 84 Q C 2.034 177.797 176.000 -0.396 0.000 0.974 84 Q CA 0.956 56.571 55.803 -0.314 0.000 0.840 84 Q CB 0.084 28.691 28.738 -0.217 0.000 0.898 84 Q HN 0.181 nan 8.270 nan 0.000 0.430 85 I N 0.934 121.412 120.570 -0.153 0.000 2.127 85 I HA -0.320 3.850 4.170 0.000 0.000 0.241 85 I C 2.450 178.556 176.117 -0.017 0.000 1.075 85 I CA 1.605 62.900 61.300 -0.010 0.000 1.334 85 I CB -1.020 36.992 38.000 0.021 0.000 1.040 85 I HN 0.326 nan 8.210 nan 0.000 0.405 86 R N 0.553 121.016 120.500 -0.062 0.000 2.094 86 R HA -0.231 4.109 4.340 0.000 0.000 0.239 86 R C 2.084 178.358 176.300 -0.044 0.000 1.137 86 R CA 1.731 57.809 56.100 -0.036 0.000 0.943 86 R CB -0.517 29.754 30.300 -0.048 0.000 0.850 86 R HN 0.429 nan 8.270 nan 0.000 0.433 87 E N -0.037 120.077 120.200 -0.143 0.000 2.515 87 E HA -0.130 4.220 4.350 0.000 0.000 0.201 87 E C 1.200 177.785 176.600 -0.025 0.000 1.071 87 E CA 0.560 56.882 56.400 -0.130 0.000 0.880 87 E CB 0.064 29.637 29.700 -0.212 0.000 0.828 87 E HN 0.389 nan 8.360 nan 0.000 0.540 88 F N -0.848 119.121 119.950 0.031 0.000 2.374 88 F HA -0.047 4.480 4.527 0.000 0.000 0.291 88 F C 1.706 177.535 175.800 0.048 0.000 1.084 88 F CA -0.454 57.582 58.000 0.061 0.000 1.413 88 F CB 0.251 39.303 39.000 0.088 0.000 1.099 88 F HN 0.075 nan 8.300 nan 0.000 0.534 89 L N 0.527 121.881 121.223 0.217 0.000 2.083 89 L HA -0.188 4.152 4.340 0.000 0.000 0.209 89 L C 1.870 178.769 176.870 0.049 0.000 1.083 89 L CA 1.686 56.592 54.840 0.111 0.000 0.752 89 L CB -0.881 41.227 42.059 0.080 0.000 0.899 89 L HN 0.119 nan 8.230 nan 0.000 0.433 90 E N -0.461 119.769 120.200 0.050 0.000 2.516 90 E HA -0.125 4.225 4.350 0.000 0.000 0.199 90 E C 1.274 177.884 176.600 0.016 0.000 1.069 90 E CA 0.145 56.558 56.400 0.020 0.000 0.876 90 E CB 0.031 29.740 29.700 0.014 0.000 0.843 90 E HN 0.513 nan 8.360 nan 0.000 0.530 91 E N 0.364 120.583 120.200 0.032 0.000 2.400 91 E HA 0.004 4.354 4.350 0.000 0.000 0.195 91 E C 1.750 178.274 176.600 -0.127 0.000 1.012 91 E CA 0.510 56.910 56.400 0.000 0.000 0.875 91 E CB 0.477 30.228 29.700 0.085 0.000 0.859 91 E HN 0.463 nan 8.360 nan 0.000 0.498 92 I N -3.257 117.216 120.570 -0.162 0.000 4.026 92 I HA 0.277 4.447 4.170 0.000 0.000 0.324 92 I C -0.412 175.621 176.117 -0.140 0.000 1.474 92 I CA -0.301 60.842 61.300 -0.262 0.000 1.107 92 I CB 0.990 38.662 38.000 -0.546 0.000 1.345 92 I HN -0.357 nan 8.210 nan 0.000 0.531 93 V N 1.668 121.536 119.914 -0.076 0.000 2.569 93 V HA 0.397 4.517 4.120 0.000 0.000 0.301 93 V C -0.733 175.343 176.094 -0.030 0.000 1.044 93 V CA -0.463 61.811 62.300 -0.044 0.000 0.874 93 V CB 1.992 33.802 31.823 -0.022 0.000 1.002 93 V HN 0.157 nan 8.190 nan 0.000 0.424 94 D N 2.484 122.868 120.400 -0.027 0.000 2.389 94 D HA 0.151 4.791 4.640 0.000 0.000 0.247 94 D C 0.879 177.171 176.300 -0.012 0.000 1.128 94 D CA 0.325 54.314 54.000 -0.018 0.000 0.884 94 D CB 2.232 43.021 40.800 -0.017 0.000 1.194 94 D HN 0.650 nan 8.370 nan 0.000 0.441 95 T N 2.321 116.869 114.554 -0.009 0.000 4.341 95 T HA -0.157 4.194 4.350 0.000 0.000 0.204 95 T C 0.134 174.831 174.700 -0.005 0.000 1.078 95 T CA 1.151 63.247 62.100 -0.006 0.000 1.921 95 T CB 0.097 68.962 68.868 -0.006 0.000 1.129 95 T HN 0.551 nan 8.240 nan 0.000 0.308 96 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 96 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 96 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 96 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 96 Q HN 0.000 nan 8.270 nan 0.000 0.481