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 3koy_1_H DATA FIRST_RESID 5 DATA SEQUENCE DDFQQRRAHL ANLSDEELQT RFWEMAEKIV DPLLDLGKKN TTPSIERSVL DATA SEQUENCE LRMGFSSLEA KAIVDKTMDR GLMGKGAGHI VYKIAKEKNI SVREAGLALS DATA SEQUENCE EGKYWDDAIQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.340 176.300 0.067 0.000 2.045 5 D CA 0.000 54.071 54.000 0.118 0.000 0.868 5 D CB 0.000 40.879 40.800 0.132 0.000 0.688 6 D N -0.231 120.207 120.400 0.063 0.000 4.566 6 D HA -0.286 4.354 4.640 0.001 0.000 0.168 6 D C 1.336 177.716 176.300 0.134 0.000 0.658 6 D CA 2.294 56.349 54.000 0.091 0.000 1.285 6 D CB -1.468 39.390 40.800 0.097 0.000 0.770 6 D HN 1.084 nan 8.370 nan 0.000 0.517 7 F N 1.728 121.683 119.950 0.008 0.000 2.087 7 F HA -0.231 4.296 4.527 0.001 0.000 0.299 7 F C 2.547 178.349 175.800 0.005 0.000 1.100 7 F CA 2.742 60.746 58.000 0.006 0.000 1.226 7 F CB -0.539 38.460 39.000 -0.001 0.000 0.983 7 F HN 0.218 nan 8.300 nan 0.000 0.479 8 Q N 0.219 119.960 119.800 -0.097 0.000 2.079 8 Q HA -0.207 4.134 4.340 0.001 0.000 0.200 8 Q C 2.222 178.134 176.000 -0.147 0.000 0.974 8 Q CA 1.754 57.438 55.803 -0.199 0.000 0.840 8 Q CB -0.829 27.863 28.738 -0.076 0.000 0.898 8 Q HN 0.610 nan 8.270 nan 0.000 0.430 9 Q N 0.311 120.076 119.800 -0.059 0.000 2.096 9 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 9 Q C 2.063 178.051 176.000 -0.020 0.000 0.982 9 Q CA 1.220 57.007 55.803 -0.026 0.000 0.850 9 Q CB -0.098 28.644 28.738 0.006 0.000 0.901 9 Q HN 0.330 nan 8.270 nan 0.000 0.422 10 R N 0.337 120.820 120.500 -0.028 0.000 2.200 10 R HA -0.006 4.334 4.340 0.001 0.000 0.208 10 R C 2.066 178.361 176.300 -0.008 0.000 1.033 10 R CA 0.886 57.010 56.100 0.041 0.000 1.000 10 R CB -0.001 30.358 30.300 0.098 0.000 0.906 10 R HN 0.269 nan 8.270 nan 0.000 0.462 11 R N 0.284 120.614 120.500 -0.283 0.000 2.276 11 R HA 0.271 4.611 4.340 0.001 0.000 0.196 11 R C 1.950 178.016 176.300 -0.391 0.000 0.961 11 R CA 0.755 56.586 56.100 -0.449 0.000 1.024 11 R CB -0.155 29.664 30.300 -0.802 0.000 0.940 11 R HN -0.032 nan 8.270 nan 0.000 0.480 12 A N 3.378 126.077 122.820 -0.202 0.000 1.881 12 A HA -0.295 4.025 4.320 0.001 0.000 0.219 12 A C 1.868 179.388 177.584 -0.106 0.000 1.215 12 A CA 1.984 53.955 52.037 -0.111 0.000 0.648 12 A CB -1.342 17.650 19.000 -0.014 0.000 0.832 12 A HN 0.777 nan 8.150 nan 0.000 0.455 13 H N -0.516 118.520 119.070 -0.057 0.000 2.568 13 H HA 0.103 4.660 4.556 0.001 0.000 0.281 13 H C 1.397 176.709 175.328 -0.028 0.000 1.028 13 H CA 1.244 57.272 56.048 -0.034 0.000 1.199 13 H CB -0.517 29.230 29.762 -0.024 0.000 1.352 13 H HN 0.521 nan 8.280 nan 0.000 0.605 14 L N -0.162 120.854 121.223 -0.346 0.000 2.425 14 L HA 0.251 4.591 4.340 0.001 0.000 0.215 14 L C 2.881 179.679 176.870 -0.121 0.000 1.065 14 L CA 0.512 55.211 54.840 -0.235 0.000 0.842 14 L CB -0.225 41.651 42.059 -0.305 0.000 1.033 14 L HN 0.230 nan 8.230 nan 0.000 0.474 15 A N 1.084 123.831 122.820 -0.121 0.000 2.009 15 A HA -0.277 4.043 4.320 0.001 0.000 0.222 15 A C 1.963 179.521 177.584 -0.045 0.000 1.175 15 A CA 2.282 54.271 52.037 -0.079 0.000 0.651 15 A CB -0.575 18.380 19.000 -0.075 0.000 0.815 15 A HN 0.450 nan 8.150 nan 0.000 0.459 16 N N -0.230 118.451 118.700 -0.032 0.000 2.135 16 N HA 0.027 4.767 4.740 0.001 0.000 0.186 16 N C 0.591 176.096 175.510 -0.008 0.000 1.027 16 N CA 0.358 53.400 53.050 -0.014 0.000 0.849 16 N CB -0.663 37.822 38.487 -0.003 0.000 1.002 16 N HN 0.501 nan 8.380 nan 0.000 0.425 17 L N 1.722 122.941 121.223 -0.007 0.000 2.628 17 L HA -0.095 4.245 4.340 0.001 0.000 0.292 17 L C 1.162 178.033 176.870 0.001 0.000 1.250 17 L CA -0.211 54.631 54.840 0.004 0.000 0.892 17 L CB -0.025 42.038 42.059 0.006 0.000 1.138 17 L HN 0.222 nan 8.230 nan 0.000 0.502 18 S N 0.942 116.648 115.700 0.010 0.000 2.652 18 S HA 0.139 4.609 4.470 0.001 0.000 0.267 18 S C 0.624 175.231 174.600 0.012 0.000 1.201 18 S CA -0.689 57.517 58.200 0.009 0.000 0.996 18 S CB 0.808 64.016 63.200 0.012 0.000 1.054 18 S HN 0.603 nan 8.310 nan 0.000 0.561 19 D N 0.692 121.098 120.400 0.011 0.000 2.144 19 D HA -0.016 4.625 4.640 0.001 0.000 0.200 19 D C 1.773 178.089 176.300 0.027 0.000 0.978 19 D CA 1.275 55.282 54.000 0.011 0.000 0.833 19 D CB -0.341 40.463 40.800 0.007 0.000 0.961 19 D HN 0.630 nan 8.370 nan 0.000 0.470 20 E N 0.556 120.776 120.200 0.034 0.000 2.158 20 E HA -0.035 4.315 4.350 0.001 0.000 0.191 20 E C 1.913 178.551 176.600 0.063 0.000 0.982 20 E CA 0.455 56.886 56.400 0.051 0.000 0.823 20 E CB -0.037 29.688 29.700 0.043 0.000 0.766 20 E HN 0.361 nan 8.360 nan 0.000 0.468 21 E N 0.243 120.472 120.200 0.049 0.000 2.051 21 E HA -0.190 4.160 4.350 0.001 0.000 0.192 21 E C 1.905 178.545 176.600 0.067 0.000 0.991 21 E CA 0.811 57.244 56.400 0.054 0.000 0.799 21 E CB -0.109 29.613 29.700 0.038 0.000 0.748 21 E HN 0.091 nan 8.360 nan 0.000 0.449 22 L N 1.464 122.718 121.223 0.052 0.000 1.994 22 L HA -0.246 4.095 4.340 0.001 0.000 0.208 22 L C 2.503 179.427 176.870 0.090 0.000 1.071 22 L CA 2.031 56.903 54.840 0.053 0.000 0.745 22 L CB -0.535 41.534 42.059 0.017 0.000 0.892 22 L HN 0.101 nan 8.230 nan 0.000 0.431 23 Q N -2.116 117.737 119.800 0.089 0.000 2.364 23 Q HA -0.158 4.182 4.340 0.001 0.000 0.207 23 Q C 1.540 177.719 176.000 0.299 0.000 0.970 23 Q CA 1.755 57.644 55.803 0.143 0.000 0.888 23 Q CB -0.073 28.740 28.738 0.125 0.000 0.951 23 Q HN 0.487 nan 8.270 nan 0.000 0.469 24 T N 0.838 115.525 114.554 0.222 0.000 2.937 24 T HA -0.036 4.315 4.350 0.001 0.000 0.260 24 T C 1.542 176.370 174.700 0.214 0.000 1.051 24 T CA 1.130 63.371 62.100 0.236 0.000 1.141 24 T CB -0.000 68.958 68.868 0.151 0.000 0.879 24 T HN 0.532 nan 8.240 nan 0.000 0.459 25 R N 0.063 120.659 120.500 0.161 0.000 2.236 25 R HA 0.127 4.468 4.340 0.001 0.000 0.208 25 R C 2.040 178.401 176.300 0.103 0.000 1.036 25 R CA 0.536 56.707 56.100 0.118 0.000 1.001 25 R CB -0.770 29.584 30.300 0.090 0.000 0.896 25 R HN 0.337 nan 8.270 nan 0.000 0.464 26 F N 1.165 121.096 119.950 -0.032 0.000 2.051 26 F HA -0.108 4.419 4.527 0.001 0.000 0.296 26 F C 1.343 177.011 175.800 -0.220 0.000 1.122 26 F CA 1.475 59.368 58.000 -0.178 0.000 1.201 26 F CB -0.239 38.582 39.000 -0.299 0.000 0.978 26 F HN -0.060 nan 8.300 nan 0.000 0.472 27 W N 0.810 122.188 121.300 0.131 0.000 2.519 27 W HA -0.003 4.657 4.660 0.001 0.000 0.266 27 W C 2.366 178.860 176.519 -0.042 0.000 1.253 27 W CA 0.894 58.243 57.345 0.006 0.000 1.274 27 W CB -0.379 29.154 29.460 0.122 0.000 1.114 27 W HN 0.087 nan 8.180 nan 0.000 0.596 28 E N 0.232 120.533 120.200 0.169 0.000 2.031 28 E HA -0.238 4.112 4.350 0.001 0.000 0.193 28 E C 2.162 178.773 176.600 0.019 0.000 0.994 28 E CA 1.684 58.140 56.400 0.094 0.000 0.800 28 E CB -0.416 29.331 29.700 0.079 0.000 0.752 28 E HN 0.258 nan 8.360 nan 0.000 0.447 29 M N 0.295 119.868 119.600 -0.044 0.000 2.108 29 M HA -0.191 4.290 4.480 0.001 0.000 0.261 29 M C 2.529 178.747 176.300 -0.138 0.000 1.066 29 M CA 1.459 56.703 55.300 -0.094 0.000 1.107 29 M CB -0.361 32.164 32.600 -0.125 0.000 1.356 29 M HN 0.137 nan 8.290 nan 0.000 0.406 30 A N 0.177 122.851 122.820 -0.243 0.000 1.908 30 A HA -0.248 4.072 4.320 0.001 0.000 0.218 30 A C 1.996 179.559 177.584 -0.035 0.000 1.181 30 A CA 2.209 54.114 52.037 -0.219 0.000 0.627 30 A CB -0.846 17.947 19.000 -0.345 0.000 0.818 30 A HN 0.600 nan 8.150 nan 0.000 0.445 31 E N -0.202 120.020 120.200 0.036 0.000 2.072 31 E HA -0.184 4.166 4.350 0.001 0.000 0.191 31 E C 1.921 178.532 176.600 0.019 0.000 0.985 31 E CA 1.291 57.724 56.400 0.056 0.000 0.801 31 E CB -0.111 29.636 29.700 0.078 0.000 0.750 31 E HN 0.606 nan 8.360 nan 0.000 0.452 32 K N 0.040 120.441 120.400 0.002 0.000 2.211 32 K HA -0.119 4.202 4.320 0.001 0.000 0.204 32 K C 2.003 178.594 176.600 -0.015 0.000 1.047 32 K CA 1.030 57.313 56.287 -0.006 0.000 0.935 32 K CB -0.010 32.484 32.500 -0.011 0.000 0.728 32 K HN 0.281 nan 8.250 nan 0.000 0.452 33 I N 0.269 120.822 120.570 -0.028 0.000 2.584 33 I HA -0.174 3.996 4.170 0.001 0.000 0.255 33 I C 2.007 178.114 176.117 -0.016 0.000 1.145 33 I CA 0.616 61.898 61.300 -0.031 0.000 1.462 33 I CB 0.186 38.152 38.000 -0.056 0.000 1.102 33 I HN -0.032 nan 8.210 nan 0.000 0.433 34 V N -3.196 116.714 119.914 -0.006 0.000 3.052 34 V HA -0.045 4.075 4.120 0.001 0.000 0.254 34 V C 1.834 177.932 176.094 0.007 0.000 1.100 34 V CA 0.848 63.151 62.300 0.005 0.000 1.112 34 V CB -0.597 31.237 31.823 0.019 0.000 0.738 34 V HN 0.193 nan 8.190 nan 0.000 0.469 35 D N 1.891 122.295 120.400 0.007 0.000 2.137 35 D HA -0.120 4.520 4.640 0.001 0.000 0.189 35 D C -0.004 176.299 176.300 0.005 0.000 0.998 35 D CA 2.516 56.520 54.000 0.007 0.000 0.839 35 D CB -1.698 39.105 40.800 0.006 0.000 0.962 35 D HN 0.390 nan 8.370 nan 0.000 0.446 36 P HA -0.105 nan 4.420 nan 0.000 0.217 36 P C 1.672 178.973 177.300 0.003 0.000 1.148 36 P CA 0.918 64.019 63.100 0.001 0.000 0.828 36 P CB -0.060 31.639 31.700 -0.001 0.000 0.783 37 L N -2.054 119.170 121.223 0.003 0.000 2.068 37 L HA -0.085 4.256 4.340 0.001 0.000 0.204 37 L C 2.439 179.313 176.870 0.007 0.000 1.076 37 L CA 1.002 55.845 54.840 0.005 0.000 0.753 37 L CB -1.049 41.014 42.059 0.005 0.000 0.910 37 L HN -0.066 nan 8.230 nan 0.000 0.439 38 L N -0.211 121.017 121.223 0.008 0.000 2.042 38 L HA -0.273 4.068 4.340 0.001 0.000 0.210 38 L C 2.366 179.240 176.870 0.007 0.000 1.076 38 L CA 1.260 56.105 54.840 0.008 0.000 0.749 38 L CB -0.663 41.402 42.059 0.009 0.000 0.893 38 L HN 0.279 nan 8.230 nan 0.000 0.432 39 D N 0.135 120.539 120.400 0.006 0.000 2.116 39 D HA -0.196 4.444 4.640 0.001 0.000 0.193 39 D C 2.338 178.641 176.300 0.005 0.000 0.998 39 D CA 1.390 55.393 54.000 0.005 0.000 0.836 39 D CB -0.118 40.684 40.800 0.004 0.000 0.951 39 D HN 0.222 nan 8.370 nan 0.000 0.449 40 L N 0.332 121.558 121.223 0.005 0.000 1.990 40 L HA -0.169 4.172 4.340 0.001 0.000 0.213 40 L C 2.681 179.555 176.870 0.007 0.000 1.072 40 L CA 1.645 56.489 54.840 0.006 0.000 0.755 40 L CB -0.881 41.181 42.059 0.005 0.000 0.889 40 L HN 0.106 nan 8.230 nan 0.000 0.432 41 G N -0.472 108.332 108.800 0.007 0.000 2.503 41 G HA2 -0.308 3.653 3.960 0.001 0.000 0.221 41 G HA3 -0.308 3.653 3.960 0.001 0.000 0.221 41 G C 1.735 176.639 174.900 0.007 0.000 1.131 41 G CA 1.056 46.161 45.100 0.008 0.000 0.756 41 G HN 0.318 nan 8.290 nan 0.000 0.572 42 K N -0.116 120.288 120.400 0.006 0.000 2.076 42 K HA 0.047 4.368 4.320 0.001 0.000 0.204 42 K C 2.384 178.988 176.600 0.006 0.000 1.051 42 K CA 0.984 57.274 56.287 0.005 0.000 0.949 42 K CB -0.012 32.491 32.500 0.004 0.000 0.726 42 K HN 0.168 nan 8.250 nan 0.000 0.443 43 K N 0.056 120.460 120.400 0.007 0.000 2.426 43 K HA 0.079 4.400 4.320 0.001 0.000 0.193 43 K C 0.104 176.710 176.600 0.011 0.000 1.028 43 K CA 0.257 56.549 56.287 0.009 0.000 1.047 43 K CB 0.307 32.812 32.500 0.008 0.000 0.821 43 K HN 0.091 nan 8.250 nan 0.000 0.513 44 N N -0.406 118.300 118.700 0.011 0.000 2.405 44 N HA 0.225 4.966 4.740 0.001 0.000 0.285 44 N C -0.887 174.632 175.510 0.014 0.000 1.262 44 N CA -0.338 52.720 53.050 0.012 0.000 0.773 44 N CB 2.213 40.706 38.487 0.010 0.000 1.490 44 N HN -0.195 nan 8.380 nan 0.000 0.486 45 T N -1.147 113.416 114.554 0.016 0.000 2.773 45 T HA 0.753 5.103 4.350 0.001 0.000 0.278 45 T C -0.820 173.889 174.700 0.016 0.000 1.011 45 T CA -0.275 61.836 62.100 0.018 0.000 1.014 45 T CB 1.338 70.220 68.868 0.024 0.000 1.293 45 T HN 0.723 nan 8.240 nan 0.000 0.554 46 T N -0.943 113.621 114.554 0.017 0.000 2.762 46 T HA 0.555 4.905 4.350 0.001 0.000 0.301 46 T C -2.460 172.249 174.700 0.015 0.000 1.299 46 T CA -1.168 60.940 62.100 0.014 0.000 1.005 46 T CB 1.087 69.962 68.868 0.012 0.000 1.377 46 T HN 0.301 nan 8.240 nan 0.000 0.504 47 P HA -0.043 nan 4.420 nan 0.000 0.218 47 P C 1.775 179.085 177.300 0.017 0.000 1.149 47 P CA 1.572 64.679 63.100 0.012 0.000 0.817 47 P CB -0.038 31.666 31.700 0.006 0.000 0.785 48 S N -1.132 114.578 115.700 0.016 0.000 2.395 48 S HA -0.060 4.411 4.470 0.001 0.000 0.225 48 S C 1.983 176.596 174.600 0.022 0.000 1.027 48 S CA 0.696 58.907 58.200 0.019 0.000 0.965 48 S CB -1.536 61.673 63.200 0.016 0.000 0.812 48 S HN 0.033 nan 8.310 nan 0.000 0.482 49 I N 1.853 122.435 120.570 0.021 0.000 2.163 49 I HA -0.155 4.015 4.170 0.001 0.000 0.243 49 I C 2.872 179.006 176.117 0.029 0.000 1.085 49 I CA 1.510 62.824 61.300 0.023 0.000 1.347 49 I CB -0.382 37.630 38.000 0.020 0.000 1.044 49 I HN 0.251 nan 8.210 nan 0.000 0.408 50 E N 0.919 121.137 120.200 0.030 0.000 2.077 50 E HA -0.167 4.184 4.350 0.001 0.000 0.193 50 E C 2.278 178.901 176.600 0.039 0.000 0.989 50 E CA 1.197 57.618 56.400 0.036 0.000 0.800 50 E CB -0.283 29.438 29.700 0.036 0.000 0.746 50 E HN 0.477 nan 8.360 nan 0.000 0.452 51 R N 0.665 121.186 120.500 0.035 0.000 2.115 51 R HA -0.045 4.295 4.340 0.001 0.000 0.230 51 R C 2.539 178.872 176.300 0.056 0.000 1.111 51 R CA 1.314 57.439 56.100 0.042 0.000 0.976 51 R CB -0.349 29.972 30.300 0.036 0.000 0.870 51 R HN 0.183 nan 8.270 nan 0.000 0.445 52 S N 0.626 116.354 115.700 0.047 0.000 2.368 52 S HA -0.091 4.379 4.470 0.001 0.000 0.224 52 S C 2.168 176.802 174.600 0.057 0.000 1.029 52 S CA 1.162 59.391 58.200 0.048 0.000 0.988 52 S CB -0.499 62.722 63.200 0.035 0.000 0.838 52 S HN 0.053 nan 8.310 nan 0.000 0.462 53 V N 2.617 122.564 119.914 0.055 0.000 2.255 53 V HA -0.174 3.946 4.120 0.001 0.000 0.247 53 V C 2.667 178.825 176.094 0.106 0.000 1.051 53 V CA 2.096 64.435 62.300 0.064 0.000 1.018 53 V CB -1.006 30.850 31.823 0.055 0.000 0.641 53 V HN 0.484 nan 8.190 nan 0.000 0.445 54 L N -0.880 120.414 121.223 0.118 0.000 2.042 54 L HA -0.213 4.128 4.340 0.001 0.000 0.210 54 L C 2.485 179.532 176.870 0.295 0.000 1.076 54 L CA 1.505 56.470 54.840 0.208 0.000 0.749 54 L CB -0.629 41.480 42.059 0.082 0.000 0.893 54 L HN 0.310 nan 8.230 nan 0.000 0.432 55 L N -0.457 120.870 121.223 0.174 0.000 1.990 55 L HA -0.270 4.070 4.340 0.001 0.000 0.213 55 L C 2.871 179.805 176.870 0.106 0.000 1.072 55 L CA 1.569 56.490 54.840 0.136 0.000 0.755 55 L CB -0.493 41.617 42.059 0.084 0.000 0.889 55 L HN 0.216 nan 8.230 nan 0.000 0.432 56 R N -0.729 119.823 120.500 0.087 0.000 2.120 56 R HA -0.137 4.204 4.340 0.001 0.000 0.234 56 R C 2.257 178.590 176.300 0.056 0.000 1.123 56 R CA 1.256 57.389 56.100 0.055 0.000 0.975 56 R CB -0.200 30.124 30.300 0.041 0.000 0.866 56 R HN 0.402 nan 8.270 nan 0.000 0.446 57 M N -1.321 118.351 119.600 0.119 0.000 2.394 57 M HA 0.040 4.521 4.480 0.001 0.000 0.264 57 M C 0.857 177.128 176.300 -0.048 0.000 1.073 57 M CA 1.371 56.745 55.300 0.123 0.000 1.111 57 M CB 0.500 33.291 32.600 0.319 0.000 1.401 57 M HN 0.474 nan 8.290 nan 0.000 0.448 58 G N 0.510 109.252 108.800 -0.096 0.000 2.157 58 G HA2 -0.096 3.864 3.960 0.001 0.000 0.114 58 G HA3 -0.096 3.864 3.960 0.001 0.000 0.114 58 G C -0.520 174.053 174.900 -0.546 0.000 1.041 58 G CA -0.819 44.093 45.100 -0.314 0.000 0.714 58 G HN 0.294 nan 8.290 nan 0.000 0.492 59 F N 1.665 121.634 119.950 0.031 0.000 2.538 59 F HA 0.734 5.262 4.527 0.000 0.000 0.325 59 F C 1.076 176.895 175.800 0.030 0.000 1.066 59 F CA -0.499 57.522 58.000 0.034 0.000 0.946 59 F CB 1.798 40.824 39.000 0.043 0.000 1.199 59 F HN 0.209 nan 8.300 nan 0.000 0.473 60 S N -0.114 115.708 115.700 0.203 0.000 2.593 60 S HA 0.109 4.580 4.470 0.001 0.000 0.269 60 S C 1.072 175.747 174.600 0.126 0.000 1.334 60 S CA -0.134 58.141 58.200 0.125 0.000 1.015 60 S CB 1.114 64.370 63.200 0.092 0.000 0.912 60 S HN 0.747 nan 8.310 nan 0.000 0.541 61 S N 1.858 117.609 115.700 0.085 0.000 2.399 61 S HA -0.117 4.354 4.470 0.001 0.000 0.231 61 S C 1.759 176.395 174.600 0.061 0.000 1.022 61 S CA 1.095 59.336 58.200 0.069 0.000 0.983 61 S CB -0.999 62.230 63.200 0.049 0.000 0.803 61 S HN 0.663 nan 8.310 nan 0.000 0.480 62 L N 1.256 122.515 121.223 0.060 0.000 2.017 62 L HA -0.099 4.242 4.340 0.001 0.000 0.208 62 L C 2.917 179.822 176.870 0.059 0.000 1.073 62 L CA 1.660 56.531 54.840 0.052 0.000 0.745 62 L CB -0.638 41.450 42.059 0.048 0.000 0.894 62 L HN 0.327 nan 8.230 nan 0.000 0.432 63 E N 0.080 120.333 120.200 0.087 0.000 2.110 63 E HA -0.214 4.136 4.350 0.001 0.000 0.193 63 E C 2.302 178.929 176.600 0.046 0.000 0.988 63 E CA 1.136 57.593 56.400 0.095 0.000 0.804 63 E CB -0.171 29.645 29.700 0.194 0.000 0.745 63 E HN 0.498 nan 8.360 nan 0.000 0.458 64 A N 1.480 124.338 122.820 0.063 0.000 1.902 64 A HA -0.222 4.099 4.320 0.001 0.000 0.217 64 A C 2.053 179.648 177.584 0.019 0.000 1.181 64 A CA 1.537 53.591 52.037 0.030 0.000 0.623 64 A CB -0.323 18.715 19.000 0.063 0.000 0.818 64 A HN 0.052 nan 8.150 nan 0.000 0.443 65 K N -0.366 120.050 120.400 0.027 0.000 2.097 65 K HA -0.032 4.288 4.320 0.001 0.000 0.205 65 K C 2.178 178.783 176.600 0.009 0.000 1.050 65 K CA 1.001 57.297 56.287 0.015 0.000 0.938 65 K CB -0.322 32.187 32.500 0.015 0.000 0.718 65 K HN 0.368 nan 8.250 nan 0.000 0.442 66 A N 1.814 124.645 122.820 0.019 0.000 1.842 66 A HA -0.218 4.102 4.320 0.001 0.000 0.217 66 A C 2.090 179.697 177.584 0.039 0.000 1.206 66 A CA 1.950 54.002 52.037 0.025 0.000 0.630 66 A CB -0.898 18.130 19.000 0.047 0.000 0.839 66 A HN 0.328 nan 8.150 nan 0.000 0.447 67 I N -0.387 120.223 120.570 0.066 0.000 2.113 67 I HA -0.280 3.890 4.170 0.001 0.000 0.242 67 I C 2.311 178.484 176.117 0.093 0.000 1.064 67 I CA 1.728 63.115 61.300 0.145 0.000 1.320 67 I CB -0.391 37.627 38.000 0.029 0.000 1.028 67 I HN 0.186 nan 8.210 nan 0.000 0.406 68 V N 0.378 120.312 119.914 0.033 0.000 2.759 68 V HA -0.242 3.879 4.120 0.001 0.000 0.256 68 V C 1.902 177.981 176.094 -0.025 0.000 1.080 68 V CA 1.664 63.974 62.300 0.016 0.000 1.101 68 V CB -0.722 31.109 31.823 0.015 0.000 0.698 68 V HN 0.416 nan 8.190 nan 0.000 0.477 69 D N 0.319 120.691 120.400 -0.047 0.000 2.120 69 D HA -0.094 4.546 4.640 0.001 0.000 0.202 69 D C 2.212 178.409 176.300 -0.172 0.000 0.972 69 D CA 0.985 54.934 54.000 -0.085 0.000 0.837 69 D CB -0.089 40.670 40.800 -0.069 0.000 0.989 69 D HN 0.409 nan 8.370 nan 0.000 0.469 70 K N 0.348 120.590 120.400 -0.264 0.000 2.152 70 K HA -0.078 4.242 4.320 0.001 0.000 0.206 70 K C 2.122 178.362 176.600 -0.600 0.000 1.048 70 K CA 1.127 57.059 56.287 -0.592 0.000 0.933 70 K CB -0.157 31.740 32.500 -1.006 0.000 0.721 70 K HN 0.027 nan 8.250 nan 0.000 0.447 71 T N 1.389 115.777 114.554 -0.276 0.000 2.708 71 T HA -0.139 4.212 4.350 0.001 0.000 0.266 71 T C 1.836 176.483 174.700 -0.088 0.000 1.037 71 T CA 1.318 63.371 62.100 -0.079 0.000 1.146 71 T CB -0.104 68.806 68.868 0.070 0.000 0.865 71 T HN 0.185 nan 8.240 nan 0.000 0.435 72 M N 0.769 120.317 119.600 -0.087 0.000 2.229 72 M HA -0.092 4.389 4.480 0.001 0.000 0.264 72 M C 1.771 178.019 176.300 -0.087 0.000 1.063 72 M CA 1.233 56.494 55.300 -0.065 0.000 1.114 72 M CB -0.217 32.353 32.600 -0.050 0.000 1.387 72 M HN 0.077 nan 8.290 nan 0.000 0.420 73 D N 0.004 120.321 120.400 -0.137 0.000 2.219 73 D HA -0.093 4.547 4.640 0.001 0.000 0.205 73 D C 1.380 177.604 176.300 -0.127 0.000 0.970 73 D CA 1.125 55.042 54.000 -0.138 0.000 0.851 73 D CB -0.094 40.593 40.800 -0.189 0.000 0.943 73 D HN 0.278 nan 8.370 nan 0.000 0.488 74 R N -0.416 119.996 120.500 -0.147 0.000 2.388 74 R HA 0.263 4.603 4.340 0.001 0.000 0.247 74 R C 0.904 177.184 176.300 -0.033 0.000 0.931 74 R CA 0.250 56.296 56.100 -0.089 0.000 1.082 74 R CB 0.452 30.696 30.300 -0.094 0.000 1.135 74 R HN 0.011 nan 8.270 nan 0.000 0.525 75 G N 1.152 109.931 108.800 -0.035 0.000 2.366 75 G HA2 -0.244 3.717 3.960 0.001 0.000 0.299 75 G HA3 -0.244 3.717 3.960 0.001 0.000 0.299 75 G C 0.170 175.076 174.900 0.009 0.000 1.020 75 G CA 0.029 45.122 45.100 -0.012 0.000 1.026 75 G HN 0.234 nan 8.290 nan 0.000 0.512 76 L N -0.452 120.782 121.223 0.019 0.000 2.906 76 L HA 0.402 4.742 4.340 0.001 0.000 0.255 76 L C 2.453 179.353 176.870 0.051 0.000 1.166 76 L CA 0.101 54.969 54.840 0.047 0.000 0.977 76 L CB -0.019 42.095 42.059 0.093 0.000 1.313 76 L HN 0.302 nan 8.230 nan 0.000 0.549 77 M N -0.486 119.135 119.600 0.036 0.000 2.106 77 M HA -0.117 4.364 4.480 0.001 0.000 0.259 77 M C 2.178 178.508 176.300 0.049 0.000 1.068 77 M CA 1.706 57.030 55.300 0.040 0.000 1.100 77 M CB -1.669 30.945 32.600 0.024 0.000 1.351 77 M HN 0.347 nan 8.290 nan 0.000 0.404 78 G N 0.030 108.857 108.800 0.044 0.000 2.498 78 G HA2 -0.191 3.770 3.960 0.001 0.000 0.219 78 G HA3 -0.191 3.770 3.960 0.001 0.000 0.219 78 G C 1.670 176.616 174.900 0.076 0.000 1.119 78 G CA 0.605 45.735 45.100 0.050 0.000 0.766 78 G HN 0.343 nan 8.290 nan 0.000 0.552 79 K N 0.154 120.605 120.400 0.085 0.000 2.361 79 K HA 0.188 4.508 4.320 0.001 0.000 0.196 79 K C 1.129 177.847 176.600 0.195 0.000 1.039 79 K CA 0.603 56.971 56.287 0.134 0.000 1.001 79 K CB 0.042 32.565 32.500 0.037 0.000 0.795 79 K HN 0.440 nan 8.250 nan 0.000 0.495 80 G N 1.099 109.976 108.800 0.129 0.000 3.439 80 G HA2 -0.101 3.860 3.960 0.001 0.000 0.684 80 G HA3 -0.101 3.860 3.960 0.001 0.000 0.684 80 G C 0.805 175.781 174.900 0.128 0.000 1.005 80 G CA -0.057 45.118 45.100 0.125 0.000 0.837 80 G HN 0.193 nan 8.290 nan 0.000 0.470 81 A N 1.955 124.832 122.820 0.095 0.000 1.927 81 A HA 0.112 4.432 4.320 0.001 0.000 0.220 81 A C 2.941 180.572 177.584 0.078 0.000 1.185 81 A CA 2.969 55.059 52.037 0.088 0.000 0.639 81 A CB -0.876 18.162 19.000 0.064 0.000 0.820 81 A HN 2.384 nan 8.150 nan 0.000 0.451 82 G N -1.368 107.486 108.800 0.089 0.000 2.514 82 G HA2 -0.357 3.604 3.960 0.001 0.000 0.217 82 G HA3 -0.357 3.604 3.960 0.001 0.000 0.217 82 G C 1.478 176.488 174.900 0.184 0.000 1.198 82 G CA 1.395 46.562 45.100 0.112 0.000 0.780 82 G HN 0.828 nan 8.290 nan 0.000 0.565 83 H N 0.349 119.458 119.070 0.064 0.000 2.325 83 H HA -0.160 4.397 4.556 0.001 0.000 0.293 83 H C 2.666 178.067 175.328 0.122 0.000 1.106 83 H CA 1.500 57.608 56.048 0.099 0.000 1.247 83 H CB -0.099 29.704 29.762 0.069 0.000 1.359 83 H HN 0.390 nan 8.280 nan 0.000 0.488 84 I N 0.050 120.664 120.570 0.073 0.000 2.069 84 I HA -0.328 3.842 4.170 0.001 0.000 0.237 84 I C 2.585 178.683 176.117 -0.033 0.000 1.053 84 I CA 1.442 62.709 61.300 -0.055 0.000 1.311 84 I CB -0.344 37.627 38.000 -0.048 0.000 1.030 84 I HN 0.171 nan 8.210 nan 0.000 0.398 85 V N 0.094 120.009 119.914 0.002 0.000 2.453 85 V HA -0.335 3.785 4.120 0.001 0.000 0.252 85 V C 2.175 178.326 176.094 0.094 0.000 1.068 85 V CA 2.210 64.513 62.300 0.005 0.000 1.070 85 V CB -0.908 30.924 31.823 0.015 0.000 0.664 85 V HN 0.454 nan 8.190 nan 0.000 0.461 86 Y N 1.615 121.940 120.300 0.041 0.000 2.176 86 Y HA -0.065 4.485 4.550 0.001 0.000 0.291 86 Y C 2.522 178.438 175.900 0.027 0.000 1.122 86 Y CA 2.327 60.461 58.100 0.058 0.000 1.128 86 Y CB -0.764 37.755 38.460 0.100 0.000 1.005 86 Y HN 0.127 nan 8.280 nan 0.000 0.509 87 K N 1.241 121.638 120.400 -0.005 0.000 2.020 87 K HA -0.177 4.143 4.320 0.001 0.000 0.212 87 K C 1.916 178.389 176.600 -0.212 0.000 1.050 87 K CA 2.102 58.302 56.287 -0.145 0.000 0.929 87 K CB -1.530 30.932 32.500 -0.063 0.000 0.714 87 K HN 0.489 nan 8.250 nan 0.000 0.443 88 I N 1.106 121.564 120.570 -0.186 0.000 2.194 88 I HA -0.257 3.913 4.170 0.001 0.000 0.246 88 I C 2.890 178.847 176.117 -0.268 0.000 1.093 88 I CA 1.752 62.906 61.300 -0.244 0.000 1.355 88 I CB -1.289 36.559 38.000 -0.254 0.000 1.046 88 I HN 0.482 nan 8.210 nan 0.000 0.413 89 A N 0.393 123.087 122.820 -0.211 0.000 1.933 89 A HA -0.198 4.122 4.320 0.001 0.000 0.218 89 A C 2.268 179.718 177.584 -0.224 0.000 1.175 89 A CA 1.453 53.380 52.037 -0.185 0.000 0.628 89 A CB -0.368 18.575 19.000 -0.094 0.000 0.814 89 A HN 0.404 nan 8.150 nan 0.000 0.444 90 K N -0.891 119.328 120.400 -0.301 0.000 2.379 90 K HA 0.074 4.395 4.320 0.001 0.000 0.194 90 K C 1.204 177.680 176.600 -0.206 0.000 1.031 90 K CA 0.346 56.469 56.287 -0.273 0.000 1.037 90 K CB 0.232 32.493 32.500 -0.398 0.000 0.824 90 K HN 0.315 nan 8.250 nan 0.000 0.516 91 E N 0.502 120.574 120.200 -0.213 0.000 2.447 91 E HA 0.007 4.357 4.350 0.001 0.000 0.195 91 E C 0.988 177.476 176.600 -0.188 0.000 1.028 91 E CA 0.591 56.885 56.400 -0.176 0.000 0.876 91 E CB 0.555 30.152 29.700 -0.171 0.000 0.885 91 E HN 0.041 nan 8.360 nan 0.000 0.500 92 K N 0.166 120.427 120.400 -0.232 0.000 2.374 92 K HA 0.135 4.455 4.320 0.001 0.000 0.202 92 K C -0.261 176.237 176.600 -0.170 0.000 1.040 92 K CA -0.111 56.026 56.287 -0.250 0.000 1.085 92 K CB 0.242 32.472 32.500 -0.449 0.000 0.873 92 K HN 0.106 nan 8.250 nan 0.000 0.539 93 N N 1.806 120.420 118.700 -0.143 0.000 2.740 93 N HA -0.191 4.549 4.740 0.001 0.000 0.248 93 N C -0.053 175.408 175.510 -0.082 0.000 1.062 93 N CA 0.734 53.724 53.050 -0.099 0.000 0.704 93 N CB -1.612 36.831 38.487 -0.073 0.000 0.968 93 N HN 0.429 nan 8.380 nan 0.000 0.547 94 I N -4.580 115.932 120.570 -0.096 0.000 3.445 94 I HA 0.674 4.845 4.170 0.001 0.000 0.303 94 I C 0.277 176.368 176.117 -0.043 0.000 1.129 94 I CA -1.158 60.107 61.300 -0.059 0.000 0.989 94 I CB 1.819 39.788 38.000 -0.053 0.000 1.314 94 I HN 0.024 nan 8.210 nan 0.000 0.488 95 S N 0.572 116.265 115.700 -0.012 0.000 2.554 95 S HA 0.331 4.802 4.470 0.001 0.000 0.278 95 S C 0.926 175.548 174.600 0.036 0.000 1.242 95 S CA -0.710 57.493 58.200 0.006 0.000 1.051 95 S CB 1.806 65.010 63.200 0.005 0.000 0.986 95 S HN 0.532 nan 8.310 nan 0.000 0.502 96 V N 2.205 122.157 119.914 0.062 0.000 2.277 96 V HA -0.295 3.825 4.120 0.001 0.000 0.255 96 V C 2.927 179.125 176.094 0.173 0.000 1.074 96 V CA 2.677 65.060 62.300 0.139 0.000 1.058 96 V CB -1.154 30.758 31.823 0.148 0.000 0.656 96 V HN 1.006 nan 8.190 nan 0.000 0.449 97 R N 1.215 121.734 120.500 0.032 0.000 2.094 97 R HA -0.218 4.122 4.340 0.001 0.000 0.239 97 R C 2.250 178.627 176.300 0.129 0.000 1.137 97 R CA 2.488 58.559 56.100 -0.050 0.000 0.943 97 R CB -0.611 29.633 30.300 -0.094 0.000 0.850 97 R HN 0.794 nan 8.270 nan 0.000 0.433 98 E N -0.772 119.495 120.200 0.112 0.000 2.250 98 E HA 0.046 4.397 4.350 0.001 0.000 0.192 98 E C 1.875 178.574 176.600 0.165 0.000 0.986 98 E CA 0.652 57.131 56.400 0.132 0.000 0.849 98 E CB -0.257 29.495 29.700 0.086 0.000 0.797 98 E HN 0.352 nan 8.360 nan 0.000 0.482 99 A N 2.306 125.210 122.820 0.141 0.000 1.883 99 A HA -0.121 4.199 4.320 0.001 0.000 0.217 99 A C 2.511 180.169 177.584 0.123 0.000 1.186 99 A CA 2.069 54.165 52.037 0.099 0.000 0.624 99 A CB -1.383 17.634 19.000 0.029 0.000 0.822 99 A HN 0.406 nan 8.150 nan 0.000 0.444 100 G N -0.741 108.204 108.800 0.241 0.000 2.402 100 G HA2 -0.069 3.891 3.960 0.001 0.000 0.216 100 G HA3 -0.069 3.891 3.960 0.001 0.000 0.216 100 G C 1.417 176.368 174.900 0.085 0.000 1.162 100 G CA 1.013 46.144 45.100 0.052 0.000 0.777 100 G HN 0.349 nan 8.290 nan 0.000 0.539 101 L N 1.528 122.928 121.223 0.295 0.000 2.042 101 L HA 0.063 4.403 4.340 0.001 0.000 0.210 101 L C 3.164 180.099 176.870 0.108 0.000 1.076 101 L CA 1.834 56.795 54.840 0.203 0.000 0.749 101 L CB -1.130 41.043 42.059 0.190 0.000 0.893 101 L HN 0.291 nan 8.230 nan 0.000 0.432 102 A N -0.870 122.011 122.820 0.101 0.000 1.877 102 A HA -0.204 4.116 4.320 0.001 0.000 0.216 102 A C 2.323 179.892 177.584 -0.025 0.000 1.186 102 A CA 1.862 53.918 52.037 0.032 0.000 0.620 102 A CB -0.799 18.285 19.000 0.141 0.000 0.822 102 A HN 0.437 nan 8.150 nan 0.000 0.443 103 L N 0.531 121.728 121.223 -0.043 0.000 2.131 103 L HA -0.162 4.178 4.340 0.001 0.000 0.210 103 L C 2.858 179.873 176.870 0.243 0.000 1.092 103 L CA 1.459 56.222 54.840 -0.130 0.000 0.759 103 L CB -0.309 41.537 42.059 -0.355 0.000 0.903 103 L HN 0.613 nan 8.230 nan 0.000 0.435 104 S N -1.143 114.634 115.700 0.129 0.000 2.507 104 S HA -0.126 4.344 4.470 0.001 0.000 0.235 104 S C 1.332 176.015 174.600 0.138 0.000 0.988 104 S CA 0.803 59.087 58.200 0.139 0.000 0.944 104 S CB -0.174 63.074 63.200 0.080 0.000 0.762 104 S HN 0.533 nan 8.310 nan 0.000 0.526 105 E N -0.034 120.244 120.200 0.130 0.000 2.603 105 E HA 0.374 4.725 4.350 0.001 0.000 0.211 105 E C 1.038 177.701 176.600 0.104 0.000 0.995 105 E CA 0.149 56.600 56.400 0.086 0.000 0.990 105 E CB 0.627 30.350 29.700 0.039 0.000 1.036 105 E HN 0.601 nan 8.360 nan 0.000 0.475 106 G N 1.828 110.774 108.800 0.243 0.000 2.234 106 G HA2 -0.259 3.701 3.960 0.001 0.000 0.235 106 G HA3 -0.259 3.701 3.960 0.001 0.000 0.235 106 G C 0.388 175.480 174.900 0.320 0.000 0.997 106 G CA -0.146 45.145 45.100 0.318 0.000 0.623 106 G HN 0.124 nan 8.290 nan 0.000 0.514 107 K N -0.419 119.989 120.400 0.013 0.000 2.118 107 K HA 0.435 4.755 4.320 0.001 0.000 0.240 107 K C 0.936 177.328 176.600 -0.346 0.000 1.035 107 K CA -0.215 55.899 56.287 -0.289 0.000 0.899 107 K CB 0.341 32.444 32.500 -0.661 0.000 1.085 107 K HN 0.396 nan 8.250 nan 0.000 0.498 108 Y N -2.740 117.494 120.300 -0.109 0.000 4.548 108 Y HA -0.256 4.295 4.550 0.001 0.000 0.212 108 Y C 0.978 176.736 175.900 -0.235 0.000 1.049 108 Y CA 0.652 58.642 58.100 -0.183 0.000 1.809 108 Y CB -2.826 35.481 38.460 -0.254 0.000 1.601 108 Y HN 0.674 nan 8.280 nan 0.000 0.605 109 W N 0.177 121.515 121.300 0.064 0.000 2.409 109 W HA -0.056 4.604 4.660 0.000 0.000 0.299 109 W C 2.427 178.962 176.519 0.027 0.000 1.203 109 W CA 1.969 59.334 57.345 0.033 0.000 1.298 109 W CB -0.760 28.700 29.460 0.001 0.000 1.127 109 W HN 0.354 nan 8.180 nan 0.000 0.528 110 D N 0.766 121.310 120.400 0.240 0.000 2.116 110 D HA -0.248 4.392 4.640 0.001 0.000 0.193 110 D C 1.200 177.564 176.300 0.107 0.000 0.998 110 D CA 2.150 56.237 54.000 0.145 0.000 0.836 110 D CB -0.967 39.893 40.800 0.100 0.000 0.951 110 D HN 0.261 nan 8.370 nan 0.000 0.449 111 D N 0.174 120.627 120.400 0.089 0.000 2.097 111 D HA 0.132 4.773 4.640 0.001 0.000 0.195 111 D C 2.460 178.769 176.300 0.014 0.000 0.989 111 D CA 1.615 55.638 54.000 0.039 0.000 0.827 111 D CB -0.427 40.385 40.800 0.020 0.000 0.966 111 D HN 0.523 nan 8.370 nan 0.000 0.456 112 A N 0.820 123.646 122.820 0.010 0.000 1.917 112 A HA -0.195 4.126 4.320 0.001 0.000 0.219 112 A C 2.187 179.805 177.584 0.055 0.000 1.182 112 A CA 1.177 53.206 52.037 -0.014 0.000 0.633 112 A CB -1.041 17.920 19.000 -0.065 0.000 0.819 112 A HN 0.244 nan 8.150 nan 0.000 0.448 113 I N -0.430 120.210 120.570 0.117 0.000 2.761 113 I HA -0.254 3.917 4.170 0.001 0.000 0.266 113 I C 1.232 177.377 176.117 0.045 0.000 1.239 113 I CA 0.919 62.276 61.300 0.095 0.000 1.451 113 I CB -0.327 37.734 38.000 0.100 0.000 1.096 113 I HN 0.517 nan 8.210 nan 0.000 0.465 114 Q N 0.000 119.816 119.800 0.026 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 114 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 114 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481