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 3kor_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXQIEKLRGA ALDELFDAIL TLENREECYQ FFDDLCTVNE IQSLSQRLQV DATA SEQUENCE AKXIKQGYTY ATIEQESGAS TATISRVKRS LQWGNDAYTX ILDRXNIETN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.620 174.600 0.033 0.000 1.055 0 S CA 0.000 58.212 58.200 0.020 0.000 1.107 0 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3 I N 2.207 122.813 120.570 0.060 0.000 2.700 3 I HA -0.203 3.968 4.170 0.002 0.000 0.261 3 I C 1.566 177.722 176.117 0.064 0.000 1.219 3 I CA 1.040 62.383 61.300 0.073 0.000 1.463 3 I CB 0.268 38.331 38.000 0.105 0.000 1.092 3 I HN 0.219 nan 8.210 nan 0.000 0.452 4 E N 0.904 121.135 120.200 0.052 0.000 2.171 4 E HA -0.321 4.030 4.350 0.002 0.000 0.197 4 E C 1.932 178.553 176.600 0.035 0.000 0.997 4 E CA 1.062 57.487 56.400 0.042 0.000 0.810 4 E CB -0.321 29.399 29.700 0.034 0.000 0.738 4 E HN 0.546 nan 8.360 nan 0.000 0.467 5 K N 0.695 121.116 120.400 0.034 0.000 2.173 5 K HA -0.151 4.170 4.320 0.002 0.000 0.207 5 K C 1.852 178.464 176.600 0.020 0.000 1.046 5 K CA 1.138 57.440 56.287 0.026 0.000 0.929 5 K CB -0.017 32.499 32.500 0.026 0.000 0.720 5 K HN 0.133 nan 8.250 nan 0.000 0.453 6 L N 0.194 121.431 121.223 0.024 0.000 2.616 6 L HA 0.170 4.511 4.340 0.002 0.000 0.229 6 L C 0.937 177.811 176.870 0.006 0.000 1.110 6 L CA -0.404 54.442 54.840 0.010 0.000 0.884 6 L CB 0.067 42.130 42.059 0.007 0.000 1.115 6 L HN 0.100 nan 8.230 nan 0.000 0.481 7 R N 1.423 121.939 120.500 0.026 0.000 2.504 7 R HA 0.302 4.643 4.340 0.002 0.000 0.291 7 R C -0.024 176.283 176.300 0.012 0.000 0.974 7 R CA 0.984 57.103 56.100 0.031 0.000 1.077 7 R CB 0.219 30.546 30.300 0.045 0.000 0.926 7 R HN 0.219 nan 8.270 nan 0.000 0.407 8 G N 1.222 110.024 108.800 0.003 0.000 2.315 8 G HA2 0.282 4.243 3.960 0.002 0.000 0.294 8 G HA3 0.282 4.243 3.960 0.002 0.000 0.294 8 G C -0.182 174.708 174.900 -0.017 0.000 1.300 8 G CA -0.191 44.905 45.100 -0.006 0.000 0.843 8 G HN 0.595 nan 8.290 nan 0.000 0.527 9 A N -0.492 122.318 122.820 -0.017 0.000 1.908 9 A HA 0.270 4.591 4.320 0.002 0.000 0.218 9 A C 2.782 180.343 177.584 -0.039 0.000 1.181 9 A CA 3.138 55.163 52.037 -0.020 0.000 0.627 9 A CB -0.973 18.019 19.000 -0.014 0.000 0.818 9 A HN 2.064 nan 8.150 nan 0.000 0.445 10 A N -0.730 122.060 122.820 -0.050 0.000 1.898 10 A HA 0.013 4.334 4.320 0.002 0.000 0.216 10 A C 2.125 179.633 177.584 -0.126 0.000 1.181 10 A CA 1.691 53.686 52.037 -0.069 0.000 0.620 10 A CB -0.589 18.375 19.000 -0.060 0.000 0.819 10 A HN 0.653 nan 8.150 nan 0.000 0.442 11 L N 0.191 121.318 121.223 -0.159 0.000 2.056 11 L HA -0.133 4.208 4.340 0.002 0.000 0.207 11 L C 1.550 178.202 176.870 -0.363 0.000 1.078 11 L CA 2.352 56.997 54.840 -0.324 0.000 0.749 11 L CB -0.746 41.148 42.059 -0.274 0.000 0.901 11 L HN 0.331 nan 8.230 nan 0.000 0.433 12 D N -0.327 119.997 120.400 -0.126 0.000 2.149 12 D HA -0.256 4.385 4.640 0.002 0.000 0.198 12 D C 2.060 178.348 176.300 -0.020 0.000 0.990 12 D CA 1.507 55.501 54.000 -0.011 0.000 0.839 12 D CB 0.024 40.837 40.800 0.023 0.000 0.948 12 D HN 0.555 nan 8.370 nan 0.000 0.460 13 E N -0.233 119.932 120.200 -0.059 0.000 2.106 13 E HA -0.142 4.209 4.350 0.002 0.000 0.192 13 E C 2.086 178.657 176.600 -0.049 0.000 0.984 13 E CA 0.251 56.627 56.400 -0.040 0.000 0.806 13 E CB -0.044 29.633 29.700 -0.038 0.000 0.750 13 E HN 0.075 nan 8.360 nan 0.000 0.458 14 L N 0.132 121.282 121.223 -0.122 0.000 2.012 14 L HA -0.165 4.176 4.340 0.002 0.000 0.210 14 L C 1.845 178.725 176.870 0.016 0.000 1.073 14 L CA 1.719 56.499 54.840 -0.101 0.000 0.748 14 L CB -0.513 41.404 42.059 -0.236 0.000 0.891 14 L HN 0.126 nan 8.230 nan 0.000 0.431 15 F N 0.144 120.107 119.950 0.022 0.000 2.146 15 F HA -0.117 4.411 4.527 0.001 0.000 0.298 15 F C 2.358 178.147 175.800 -0.018 0.000 1.096 15 F CA 1.011 59.019 58.000 0.014 0.000 1.275 15 F CB -1.257 37.752 39.000 0.015 0.000 1.008 15 F HN 0.180 nan 8.300 nan 0.000 0.480 16 D N 0.176 120.667 120.400 0.151 0.000 2.149 16 D HA -0.143 4.498 4.640 0.002 0.000 0.198 16 D C 2.367 178.660 176.300 -0.012 0.000 0.990 16 D CA 1.395 55.428 54.000 0.055 0.000 0.839 16 D CB -0.575 40.243 40.800 0.029 0.000 0.948 16 D HN 0.204 nan 8.370 nan 0.000 0.460 17 A N 0.747 123.540 122.820 -0.044 0.000 1.877 17 A HA -0.155 4.166 4.320 0.002 0.000 0.216 17 A C 2.376 179.789 177.584 -0.285 0.000 1.186 17 A CA 0.999 52.929 52.037 -0.178 0.000 0.620 17 A CB -0.790 18.093 19.000 -0.195 0.000 0.822 17 A HN 0.207 nan 8.150 nan 0.000 0.443 18 I N -0.312 120.160 120.570 -0.162 0.000 2.286 18 I HA -0.257 3.914 4.170 0.002 0.000 0.248 18 I C 2.223 178.309 176.117 -0.052 0.000 1.115 18 I CA 1.020 62.258 61.300 -0.104 0.000 1.392 18 I CB -0.257 37.845 38.000 0.170 0.000 1.065 18 I HN 0.293 nan 8.210 nan 0.000 0.418 19 L N 0.255 121.467 121.223 -0.020 0.000 2.201 19 L HA -0.173 4.168 4.340 0.002 0.000 0.212 19 L C 2.674 179.518 176.870 -0.043 0.000 1.105 19 L CA 1.691 56.522 54.840 -0.017 0.000 0.775 19 L CB -0.844 41.215 42.059 -0.000 0.000 0.913 19 L HN 0.439 nan 8.230 nan 0.000 0.440 20 T N -2.309 112.195 114.554 -0.083 0.000 3.072 20 T HA 0.010 4.361 4.350 0.002 0.000 0.266 20 T C 0.827 175.473 174.700 -0.089 0.000 1.127 20 T CA -0.014 62.034 62.100 -0.087 0.000 1.107 20 T CB -0.495 68.309 68.868 -0.107 0.000 0.910 20 T HN 0.086 nan 8.240 nan 0.000 0.513 21 L N 1.681 122.840 121.223 -0.106 0.000 2.455 21 L HA 0.228 4.569 4.340 0.002 0.000 0.272 21 L C 1.322 178.186 176.870 -0.009 0.000 1.174 21 L CA 0.142 54.944 54.840 -0.064 0.000 0.869 21 L CB 0.494 42.530 42.059 -0.038 0.000 1.130 21 L HN 0.251 nan 8.230 nan 0.000 0.474 22 E N 1.472 121.676 120.200 0.007 0.000 2.465 22 E HA 0.052 4.403 4.350 0.002 0.000 0.209 22 E C -0.428 176.193 176.600 0.035 0.000 0.951 22 E CA 0.014 56.424 56.400 0.016 0.000 0.997 22 E CB 0.598 30.303 29.700 0.009 0.000 1.025 22 E HN 0.820 nan 8.360 nan 0.000 0.500 23 N N -1.288 117.445 118.700 0.055 0.000 2.934 23 N HA 0.134 4.875 4.740 0.002 0.000 0.253 23 N C -0.022 175.555 175.510 0.112 0.000 1.466 23 N CA -0.806 52.287 53.050 0.071 0.000 0.858 23 N CB 0.896 39.419 38.487 0.060 0.000 1.459 23 N HN -0.252 nan 8.380 nan 0.000 0.532 24 R N -0.643 119.935 120.500 0.129 0.000 2.092 24 R HA -0.086 4.255 4.340 0.002 0.000 0.231 24 R C 0.930 177.411 176.300 0.302 0.000 1.119 24 R CA 1.574 57.793 56.100 0.197 0.000 0.970 24 R CB -0.092 30.324 30.300 0.193 0.000 0.864 24 R HN 0.740 nan 8.270 nan 0.000 0.440 25 E N 0.743 121.075 120.200 0.220 0.000 2.152 25 E HA -0.140 4.210 4.350 0.002 0.000 0.192 25 E C 1.470 178.208 176.600 0.231 0.000 0.983 25 E CA 1.337 57.872 56.400 0.225 0.000 0.818 25 E CB 0.119 29.875 29.700 0.093 0.000 0.758 25 E HN 0.382 nan 8.360 nan 0.000 0.467 26 E N -0.635 119.668 120.200 0.172 0.000 2.118 26 E HA -0.212 4.139 4.350 0.002 0.000 0.195 26 E C 2.143 178.879 176.600 0.225 0.000 0.992 26 E CA 1.245 57.739 56.400 0.156 0.000 0.804 26 E CB -0.197 29.557 29.700 0.089 0.000 0.741 26 E HN 0.364 nan 8.360 nan 0.000 0.458 27 C N 0.169 119.629 119.300 0.267 0.000 2.429 27 C HA -0.133 4.328 4.460 0.002 0.000 0.277 27 C C 2.384 177.606 174.990 0.386 0.000 1.262 27 C CA 0.399 59.648 59.018 0.386 0.000 1.733 27 C CB -1.030 26.893 27.740 0.304 0.000 2.010 27 C HN 0.448 nan 8.230 nan 0.000 0.483 28 Y N 1.368 121.808 120.300 0.233 0.000 2.128 28 Y HA -0.283 4.268 4.550 0.002 0.000 0.284 28 Y C 2.713 178.712 175.900 0.164 0.000 1.154 28 Y CA 2.093 60.301 58.100 0.180 0.000 1.149 28 Y CB -0.615 37.910 38.460 0.109 0.000 0.976 28 Y HN 0.447 nan 8.280 nan 0.000 0.505 29 Q N -1.431 118.548 119.800 0.299 0.000 2.046 29 Q HA -0.192 4.149 4.340 0.002 0.000 0.200 29 Q C 2.082 178.173 176.000 0.151 0.000 0.975 29 Q CA 1.781 57.700 55.803 0.192 0.000 0.836 29 Q CB -0.459 28.372 28.738 0.156 0.000 0.896 29 Q HN 0.489 nan 8.270 nan 0.000 0.428 30 F N 0.099 120.051 119.950 0.003 0.000 2.113 30 F HA -0.143 4.384 4.527 0.001 0.000 0.297 30 F C 1.525 177.190 175.800 -0.226 0.000 1.103 30 F CA 1.220 59.125 58.000 -0.159 0.000 1.248 30 F CB -0.152 38.673 39.000 -0.293 0.000 0.999 30 F HN -0.055 nan 8.300 nan 0.000 0.475 31 F N 0.589 120.514 119.950 -0.042 0.000 2.325 31 F HA -0.076 4.452 4.527 0.001 0.000 0.299 31 F C 2.231 177.941 175.800 -0.151 0.000 1.090 31 F CA 1.487 59.386 58.000 -0.169 0.000 1.392 31 F CB -0.893 38.074 39.000 -0.054 0.000 1.053 31 F HN 0.059 nan 8.300 nan 0.000 0.521 32 D N 0.095 120.536 120.400 0.067 0.000 2.117 32 D HA -0.181 4.460 4.640 0.002 0.000 0.197 32 D C 1.744 178.017 176.300 -0.044 0.000 0.987 32 D CA 1.521 55.544 54.000 0.038 0.000 0.829 32 D CB -0.058 40.794 40.800 0.087 0.000 0.961 32 D HN 0.035 nan 8.370 nan 0.000 0.460 33 D N -0.484 119.844 120.400 -0.120 0.000 2.097 33 D HA -0.113 4.528 4.640 0.002 0.000 0.197 33 D C 1.975 178.137 176.300 -0.231 0.000 0.984 33 D CA 0.506 54.409 54.000 -0.161 0.000 0.826 33 D CB -0.355 40.339 40.800 -0.177 0.000 0.973 33 D HN 0.214 nan 8.370 nan 0.000 0.460 34 L N -0.211 120.762 121.223 -0.417 0.000 2.093 34 L HA 0.014 4.355 4.340 0.002 0.000 0.208 34 L C 0.437 177.204 176.870 -0.171 0.000 1.085 34 L CA 1.090 55.686 54.840 -0.407 0.000 0.755 34 L CB 0.273 41.871 42.059 -0.768 0.000 0.904 34 L HN 0.023 nan 8.230 nan 0.000 0.435 35 C N -1.213 118.033 119.300 -0.091 0.000 2.667 35 C HA 0.607 5.068 4.460 0.002 0.000 0.323 35 C C 0.580 175.568 174.990 -0.003 0.000 1.214 35 C CA -0.611 58.403 59.018 -0.008 0.000 1.721 35 C CB 1.377 29.159 27.740 0.071 0.000 2.275 35 C HN 0.529 nan 8.230 nan 0.000 0.491 36 T N -0.745 113.811 114.554 0.003 0.000 2.828 36 T HA 0.290 4.641 4.350 0.002 0.000 0.290 36 T C 1.113 175.821 174.700 0.013 0.000 1.019 36 T CA -0.372 61.731 62.100 0.005 0.000 1.031 36 T CB 0.578 69.448 68.868 0.003 0.000 1.001 36 T HN 0.390 nan 8.240 nan 0.000 0.531 37 V N 1.975 121.897 119.914 0.014 0.000 2.332 37 V HA -0.196 3.925 4.120 0.002 0.000 0.248 37 V C 2.710 178.809 176.094 0.010 0.000 1.055 37 V CA 2.126 64.436 62.300 0.017 0.000 1.038 37 V CB -1.080 30.755 31.823 0.020 0.000 0.651 37 V HN 0.808 nan 8.190 nan 0.000 0.450 38 N N -0.023 118.682 118.700 0.008 0.000 2.120 38 N HA -0.163 4.578 4.740 0.002 0.000 0.188 38 N C 1.842 177.354 175.510 0.004 0.000 1.024 38 N CA 1.455 54.508 53.050 0.005 0.000 0.852 38 N CB -0.255 38.235 38.487 0.005 0.000 1.003 38 N HN 0.603 nan 8.380 nan 0.000 0.424 39 E N 0.274 120.477 120.200 0.006 0.000 2.051 39 E HA -0.073 4.278 4.350 0.002 0.000 0.192 39 E C 1.994 178.592 176.600 -0.003 0.000 0.991 39 E CA 0.774 57.179 56.400 0.008 0.000 0.799 39 E CB -0.110 29.600 29.700 0.018 0.000 0.748 39 E HN 0.322 nan 8.360 nan 0.000 0.449 40 I N 1.073 121.638 120.570 -0.008 0.000 2.226 40 I HA -0.321 3.850 4.170 0.002 0.000 0.245 40 I C 2.788 178.878 176.117 -0.046 0.000 1.100 40 I CA 1.231 62.506 61.300 -0.043 0.000 1.374 40 I CB -0.247 37.731 38.000 -0.036 0.000 1.057 40 I HN 0.150 nan 8.210 nan 0.000 0.413 41 Q N 0.285 120.073 119.800 -0.021 0.000 2.096 41 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 41 Q C 2.349 178.340 176.000 -0.015 0.000 0.982 41 Q CA 2.205 57.998 55.803 -0.015 0.000 0.850 41 Q CB -0.074 28.662 28.738 -0.003 0.000 0.901 41 Q HN 0.401 nan 8.270 nan 0.000 0.422 42 S N -0.190 115.504 115.700 -0.009 0.000 2.356 42 S HA -0.091 4.380 4.470 0.002 0.000 0.223 42 S C 1.898 176.498 174.600 -0.000 0.000 1.032 42 S CA 1.020 59.220 58.200 -0.001 0.000 1.005 42 S CB -0.265 62.939 63.200 0.006 0.000 0.867 42 S HN 0.452 nan 8.310 nan 0.000 0.449 43 L N 0.776 121.991 121.223 -0.014 0.000 2.046 43 L HA -0.080 4.261 4.340 0.002 0.000 0.208 43 L C 2.825 179.682 176.870 -0.022 0.000 1.077 43 L CA 1.535 56.363 54.840 -0.020 0.000 0.747 43 L CB -0.902 41.114 42.059 -0.072 0.000 0.896 43 L HN 0.376 nan 8.230 nan 0.000 0.432 44 S N -0.475 115.197 115.700 -0.046 0.000 2.356 44 S HA -0.238 4.233 4.470 0.002 0.000 0.223 44 S C 1.986 176.577 174.600 -0.015 0.000 1.032 44 S CA 1.443 59.618 58.200 -0.042 0.000 1.005 44 S CB -0.087 63.083 63.200 -0.050 0.000 0.867 44 S HN 0.426 nan 8.310 nan 0.000 0.449 45 Q N 0.116 119.910 119.800 -0.011 0.000 2.096 45 Q HA -0.125 4.216 4.340 0.002 0.000 0.204 45 Q C 2.515 178.513 176.000 -0.004 0.000 0.982 45 Q CA 1.593 57.391 55.803 -0.008 0.000 0.850 45 Q CB -0.172 28.562 28.738 -0.005 0.000 0.901 45 Q HN 0.520 nan 8.270 nan 0.000 0.422 46 R N 0.011 120.521 120.500 0.017 0.000 2.081 46 R HA -0.152 4.189 4.340 0.002 0.000 0.235 46 R C 2.285 178.587 176.300 0.003 0.000 1.131 46 R CA 1.096 57.217 56.100 0.034 0.000 0.960 46 R CB -0.376 29.989 30.300 0.110 0.000 0.856 46 R HN 0.170 nan 8.270 nan 0.000 0.436 47 L N 1.078 122.337 121.223 0.059 0.000 2.056 47 L HA -0.161 4.180 4.340 0.002 0.000 0.207 47 L C 2.077 178.929 176.870 -0.030 0.000 1.078 47 L CA 1.757 56.635 54.840 0.064 0.000 0.749 47 L CB -0.371 41.748 42.059 0.101 0.000 0.901 47 L HN 0.093 nan 8.230 nan 0.000 0.433 48 Q N -0.560 119.226 119.800 -0.022 0.000 2.096 48 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 48 Q C 2.363 178.335 176.000 -0.047 0.000 0.982 48 Q CA 1.918 57.703 55.803 -0.030 0.000 0.850 48 Q CB -0.860 27.862 28.738 -0.026 0.000 0.901 48 Q HN 0.475 nan 8.270 nan 0.000 0.422 49 V N 1.263 121.142 119.914 -0.060 0.000 2.261 49 V HA -0.281 3.840 4.120 0.002 0.000 0.246 49 V C 2.428 178.460 176.094 -0.105 0.000 1.047 49 V CA 1.894 64.160 62.300 -0.056 0.000 1.015 49 V CB -1.189 30.607 31.823 -0.045 0.000 0.642 49 V HN 0.362 nan 8.190 nan 0.000 0.446 50 A N -0.272 122.392 122.820 -0.260 0.000 1.908 50 A HA -0.219 4.102 4.320 0.002 0.000 0.218 50 A C 1.695 179.174 177.584 -0.176 0.000 1.181 50 A CA 1.677 53.476 52.037 -0.397 0.000 0.627 50 A CB -0.382 17.973 19.000 -1.076 0.000 0.818 50 A HN 0.567 nan 8.150 nan 0.000 0.445 54 K N 1.448 121.843 120.400 -0.008 0.000 2.148 54 K HA -0.079 4.242 4.320 0.002 0.000 0.204 54 K C 1.614 178.195 176.600 -0.031 0.000 1.050 54 K CA 1.324 57.602 56.287 -0.015 0.000 0.942 54 K CB -0.025 32.472 32.500 -0.005 0.000 0.724 54 K HN 0.393 nan 8.250 nan 0.000 0.446 55 Q N -0.610 119.181 119.800 -0.015 0.000 2.369 55 Q HA -0.041 4.300 4.340 0.002 0.000 0.206 55 Q C 0.742 176.600 176.000 -0.237 0.000 0.963 55 Q CA 0.823 56.579 55.803 -0.079 0.000 0.894 55 Q CB 0.361 29.115 28.738 0.028 0.000 0.965 55 Q HN 0.538 nan 8.270 nan 0.000 0.475 56 G N -0.310 108.376 108.800 -0.189 0.000 2.141 56 G HA2 -0.242 3.719 3.960 0.002 0.000 0.195 56 G HA3 -0.242 3.719 3.960 0.002 0.000 0.195 56 G C -0.595 174.125 174.900 -0.301 0.000 1.012 56 G CA -0.539 44.420 45.100 -0.235 0.000 0.696 56 G HN 0.202 nan 8.290 nan 0.000 0.508 57 Y N 1.626 121.857 120.300 -0.115 0.000 2.304 57 Y HA 0.501 5.052 4.550 0.001 0.000 0.327 57 Y C 1.708 177.484 175.900 -0.208 0.000 1.209 57 Y CA 0.281 58.308 58.100 -0.121 0.000 1.299 57 Y CB 0.797 39.208 38.460 -0.082 0.000 1.249 57 Y HN 0.316 nan 8.280 nan 0.000 0.519 58 T N -1.026 113.529 114.554 0.002 0.000 2.903 58 T HA -0.024 4.327 4.350 0.002 0.000 0.314 58 T C 0.631 175.277 174.700 -0.090 0.000 1.078 58 T CA -0.271 61.752 62.100 -0.127 0.000 1.114 58 T CB 0.334 69.185 68.868 -0.029 0.000 0.987 58 T HN 0.530 nan 8.240 nan 0.000 0.548 59 Y N 1.320 121.643 120.300 0.039 0.000 2.274 59 Y HA 0.065 4.616 4.550 0.002 0.000 0.290 59 Y C 2.849 178.754 175.900 0.010 0.000 1.145 59 Y CA 0.944 59.056 58.100 0.020 0.000 1.203 59 Y CB -1.355 37.112 38.460 0.010 0.000 0.984 59 Y HN 0.864 nan 8.280 nan 0.000 0.533 60 A N -0.264 122.640 122.820 0.139 0.000 1.883 60 A HA -0.214 4.107 4.320 0.002 0.000 0.217 60 A C 2.326 179.934 177.584 0.041 0.000 1.186 60 A CA 2.424 54.506 52.037 0.076 0.000 0.624 60 A CB -1.240 17.794 19.000 0.056 0.000 0.822 60 A HN 0.417 nan 8.150 nan 0.000 0.444 61 T N 0.322 114.894 114.554 0.030 0.000 2.821 61 T HA -0.051 4.300 4.350 0.002 0.000 0.267 61 T C 1.779 176.443 174.700 -0.061 0.000 1.046 61 T CA 1.392 63.481 62.100 -0.017 0.000 1.139 61 T CB -0.417 68.455 68.868 0.005 0.000 0.871 61 T HN 0.441 nan 8.240 nan 0.000 0.454 62 I N 1.075 121.636 120.570 -0.016 0.000 2.208 62 I HA -0.179 3.992 4.170 0.002 0.000 0.245 62 I C 2.675 178.784 176.117 -0.012 0.000 1.097 62 I CA 1.384 62.673 61.300 -0.019 0.000 1.363 62 I CB -0.473 37.564 38.000 0.061 0.000 1.051 62 I HN 0.317 nan 8.210 nan 0.000 0.413 63 E N 0.402 120.613 120.200 0.018 0.000 2.070 63 E HA -0.338 4.013 4.350 0.002 0.000 0.197 63 E C 2.142 178.734 176.600 -0.013 0.000 1.004 63 E CA 1.807 58.212 56.400 0.008 0.000 0.805 63 E CB -0.155 29.556 29.700 0.019 0.000 0.744 63 E HN 0.389 nan 8.360 nan 0.000 0.451 64 Q N 0.716 120.503 119.800 -0.022 0.000 2.079 64 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 64 Q C 1.802 177.772 176.000 -0.049 0.000 0.974 64 Q CA 1.448 57.232 55.803 -0.031 0.000 0.840 64 Q CB 0.131 28.851 28.738 -0.030 0.000 0.898 64 Q HN 0.114 nan 8.270 nan 0.000 0.430 65 E N -0.508 119.644 120.200 -0.079 0.000 2.170 65 E HA -0.022 4.329 4.350 0.002 0.000 0.191 65 E C 1.940 178.495 176.600 -0.075 0.000 0.981 65 E CA 1.194 57.534 56.400 -0.099 0.000 0.830 65 E CB 0.003 29.596 29.700 -0.179 0.000 0.775 65 E HN 0.502 nan 8.360 nan 0.000 0.470 66 S N -0.938 114.724 115.700 -0.064 0.000 2.503 66 S HA 0.171 4.642 4.470 0.002 0.000 0.217 66 S C 1.710 176.293 174.600 -0.028 0.000 0.999 66 S CA 0.742 58.915 58.200 -0.044 0.000 0.914 66 S CB 0.294 63.470 63.200 -0.040 0.000 0.782 66 S HN 0.252 nan 8.310 nan 0.000 0.520 67 G N 1.362 110.147 108.800 -0.025 0.000 2.166 67 G HA2 -0.172 3.789 3.960 0.002 0.000 0.260 67 G HA3 -0.172 3.789 3.960 0.002 0.000 0.260 67 G C 0.297 175.191 174.900 -0.011 0.000 0.986 67 G CA 0.186 45.277 45.100 -0.015 0.000 0.683 67 G HN 1.322 nan 8.290 nan 0.000 0.527 68 A N 0.214 123.028 122.820 -0.011 0.000 2.425 68 A HA 0.707 5.028 4.320 0.002 0.000 0.249 68 A C 1.115 178.696 177.584 -0.005 0.000 1.084 68 A CA 0.898 52.931 52.037 -0.007 0.000 0.781 68 A CB 0.372 19.368 19.000 -0.006 0.000 1.019 68 A HN 1.993 nan 8.150 nan 0.000 0.490 69 S N 1.532 117.229 115.700 -0.006 0.000 2.608 69 S HA 0.185 4.656 4.470 0.002 0.000 0.261 69 S C 1.062 175.654 174.600 -0.014 0.000 1.314 69 S CA 0.357 58.552 58.200 -0.008 0.000 0.992 69 S CB 0.441 63.636 63.200 -0.009 0.000 0.935 69 S HN 0.674 nan 8.310 nan 0.000 0.564 70 T N 1.573 116.116 114.554 -0.018 0.000 2.821 70 T HA -0.013 4.338 4.350 0.002 0.000 0.267 70 T C 2.135 176.807 174.700 -0.048 0.000 1.046 70 T CA 1.353 63.432 62.100 -0.034 0.000 1.139 70 T CB -0.840 68.008 68.868 -0.033 0.000 0.871 70 T HN 0.811 nan 8.240 nan 0.000 0.454 71 A N 1.319 124.119 122.820 -0.034 0.000 1.933 71 A HA -0.101 4.220 4.320 0.002 0.000 0.218 71 A C 2.542 180.109 177.584 -0.028 0.000 1.175 71 A CA 1.882 53.900 52.037 -0.033 0.000 0.628 71 A CB -1.121 17.866 19.000 -0.022 0.000 0.814 71 A HN 0.449 nan 8.150 nan 0.000 0.444 72 T N 0.253 114.795 114.554 -0.019 0.000 2.770 72 T HA -0.040 4.311 4.350 0.002 0.000 0.263 72 T C 1.791 176.481 174.700 -0.017 0.000 1.039 72 T CA 1.410 63.504 62.100 -0.009 0.000 1.142 72 T CB -0.382 68.484 68.868 -0.003 0.000 0.868 72 T HN 0.425 nan 8.240 nan 0.000 0.435 73 I N 1.120 121.672 120.570 -0.030 0.000 2.208 73 I HA -0.190 3.981 4.170 0.002 0.000 0.245 73 I C 2.696 178.759 176.117 -0.090 0.000 1.097 73 I CA 0.893 62.167 61.300 -0.042 0.000 1.363 73 I CB -0.392 37.588 38.000 -0.033 0.000 1.051 73 I HN 0.179 nan 8.210 nan 0.000 0.413 74 S N 0.522 116.159 115.700 -0.106 0.000 2.353 74 S HA -0.187 4.284 4.470 0.002 0.000 0.222 74 S C 2.066 176.632 174.600 -0.057 0.000 1.035 74 S CA 1.380 59.512 58.200 -0.114 0.000 1.025 74 S CB -0.274 62.869 63.200 -0.095 0.000 0.902 74 S HN 0.376 nan 8.310 nan 0.000 0.440 75 R N 0.406 120.891 120.500 -0.025 0.000 2.091 75 R HA -0.061 4.280 4.340 0.002 0.000 0.238 75 R C 2.218 178.544 176.300 0.043 0.000 1.136 75 R CA 1.386 57.494 56.100 0.012 0.000 0.959 75 R CB -0.655 29.659 30.300 0.023 0.000 0.856 75 R HN 0.253 nan 8.270 nan 0.000 0.437 76 V N 1.457 121.388 119.914 0.028 0.000 2.427 76 V HA -0.229 3.892 4.120 0.002 0.000 0.248 76 V C 2.129 178.243 176.094 0.032 0.000 1.051 76 V CA 1.613 63.933 62.300 0.033 0.000 1.048 76 V CB -0.423 31.371 31.823 -0.048 0.000 0.666 76 V HN 0.295 nan 8.190 nan 0.000 0.456 77 K N 0.068 120.474 120.400 0.010 0.000 2.044 77 K HA -0.276 4.045 4.320 0.002 0.000 0.210 77 K C 2.402 179.042 176.600 0.067 0.000 1.049 77 K CA 1.936 58.240 56.287 0.029 0.000 0.927 77 K CB -0.289 32.174 32.500 -0.062 0.000 0.713 77 K HN 0.179 nan 8.250 nan 0.000 0.443 78 R N 1.196 121.730 120.500 0.055 0.000 2.081 78 R HA -0.048 4.293 4.340 0.002 0.000 0.235 78 R C 2.117 178.519 176.300 0.170 0.000 1.131 78 R CA 1.886 58.040 56.100 0.090 0.000 0.960 78 R CB -0.606 29.720 30.300 0.043 0.000 0.856 78 R HN 0.028 nan 8.270 nan 0.000 0.436 79 S N 0.265 116.066 115.700 0.169 0.000 2.382 79 S HA -0.050 4.421 4.470 0.002 0.000 0.228 79 S C 1.782 176.522 174.600 0.234 0.000 1.027 79 S CA 1.236 59.568 58.200 0.220 0.000 0.991 79 S CB -0.212 63.159 63.200 0.284 0.000 0.823 79 S HN 0.270 nan 8.310 nan 0.000 0.469 80 L N 0.960 122.306 121.223 0.205 0.000 2.141 80 L HA -0.115 4.225 4.340 0.002 0.000 0.209 80 L C 2.652 179.610 176.870 0.146 0.000 1.094 80 L CA 1.104 56.049 54.840 0.175 0.000 0.763 80 L CB -0.344 41.777 42.059 0.103 0.000 0.908 80 L HN 0.359 nan 8.230 nan 0.000 0.437 81 Q N -1.923 117.979 119.800 0.170 0.000 2.134 81 Q HA -0.115 4.226 4.340 0.002 0.000 0.195 81 Q C 0.584 176.717 176.000 0.221 0.000 0.958 81 Q CA 0.996 56.911 55.803 0.187 0.000 0.840 81 Q CB 0.172 29.038 28.738 0.214 0.000 0.918 81 Q HN 0.407 nan 8.270 nan 0.000 0.467 82 W N 0.943 122.268 121.300 0.042 0.000 1.931 82 W HA 0.425 5.085 4.660 0.001 0.000 0.346 82 W C 0.048 176.588 176.519 0.034 0.000 0.775 82 W CA -0.247 57.118 57.345 0.032 0.000 2.738 82 W CB 0.669 30.144 29.460 0.025 0.000 1.908 82 W HN 0.067 nan 8.180 nan 0.000 0.665 83 G N -0.051 108.806 108.800 0.095 0.000 3.247 83 G HA2 0.096 4.057 3.960 0.002 0.000 0.226 83 G HA3 0.096 4.057 3.960 0.002 0.000 0.226 83 G C 0.378 175.268 174.900 -0.017 0.000 1.220 83 G CA -0.441 44.697 45.100 0.062 0.000 0.875 83 G HN -0.062 nan 8.290 nan 0.000 0.606 84 N N 0.822 119.511 118.700 -0.017 0.000 2.280 84 N HA 0.113 4.854 4.740 0.002 0.000 0.192 84 N C -0.230 175.257 175.510 -0.037 0.000 1.109 84 N CA 0.192 53.215 53.050 -0.045 0.000 0.855 84 N CB 0.557 39.008 38.487 -0.060 0.000 0.974 84 N HN 0.532 nan 8.380 nan 0.000 0.482 85 D N -0.095 120.302 120.400 -0.005 0.000 2.911 85 D HA -0.208 4.433 4.640 0.002 0.000 0.227 85 D C 0.890 177.193 176.300 0.005 0.000 1.164 85 D CA 0.713 54.724 54.000 0.018 0.000 0.782 85 D CB -0.736 40.065 40.800 0.001 0.000 1.094 85 D HN 0.400 nan 8.370 nan 0.000 0.425 86 A N -0.755 122.040 122.820 -0.041 0.000 1.970 86 A HA -0.104 4.217 4.320 0.002 0.000 0.216 86 A C 1.775 179.322 177.584 -0.063 0.000 1.170 86 A CA 0.876 52.857 52.037 -0.092 0.000 0.645 86 A CB -0.369 18.523 19.000 -0.179 0.000 0.816 86 A HN 0.316 nan 8.150 nan 0.000 0.447 87 Y N 1.426 121.721 120.300 -0.008 0.000 2.128 87 Y HA -0.130 4.421 4.550 0.002 0.000 0.284 87 Y C 1.968 177.866 175.900 -0.003 0.000 1.154 87 Y CA 1.146 59.245 58.100 -0.002 0.000 1.149 87 Y CB -1.319 37.147 38.460 0.010 0.000 0.976 87 Y HN 0.147 nan 8.280 nan 0.000 0.505 91 L N 1.624 122.883 121.223 0.060 0.000 2.042 91 L HA -0.207 4.134 4.340 0.002 0.000 0.210 91 L C 2.009 178.899 176.870 0.033 0.000 1.076 91 L CA 1.832 56.703 54.840 0.052 0.000 0.749 91 L CB -0.443 41.653 42.059 0.063 0.000 0.893 91 L HN 0.224 nan 8.230 nan 0.000 0.432 92 D N -0.305 120.112 120.400 0.028 0.000 2.144 92 D HA -0.080 4.561 4.640 0.002 0.000 0.199 92 D C 1.385 177.693 176.300 0.013 0.000 0.984 92 D CA 0.769 54.779 54.000 0.017 0.000 0.834 92 D CB -0.031 40.777 40.800 0.013 0.000 0.955 92 D HN 0.230 nan 8.370 nan 0.000 0.465 96 I N 1.796 122.377 120.570 0.018 0.000 2.352 96 I HA 0.139 4.310 4.170 0.002 0.000 0.290 96 I C 0.549 176.674 176.117 0.014 0.000 1.036 96 I CA -0.037 61.275 61.300 0.020 0.000 1.336 96 I CB 0.924 38.939 38.000 0.027 0.000 1.407 96 I HN 0.165 nan 8.210 nan 0.000 0.497 97 E N 5.262 125.469 120.200 0.011 0.000 1.939 97 E HA 0.050 4.401 4.350 0.002 0.000 0.259 97 E C 0.415 177.009 176.600 -0.009 0.000 1.259 97 E CA -0.060 56.339 56.400 -0.001 0.000 0.971 97 E CB -0.176 29.522 29.700 -0.004 0.000 1.055 97 E HN 0.554 nan 8.360 nan 0.000 0.420 98 T N 1.278 115.826 114.554 -0.011 0.000 2.799 98 T HA 0.458 4.809 4.350 0.002 0.000 0.286 98 T C 0.284 174.963 174.700 -0.034 0.000 0.973 98 T CA -0.946 61.142 62.100 -0.020 0.000 1.035 98 T CB 1.282 70.146 68.868 -0.006 0.000 0.932 98 T HN 0.079 nan 8.240 nan 0.000 0.469 99 N N 0.000 118.666 118.700 -0.057 0.000 1.763 99 N HA 0.000 4.741 4.740 0.002 0.000 0.220 99 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 99 N CB 0.000 38.429 38.487 -0.096 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667