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 2qjz_1_B DATA FIRST_RESID 15 DATA SEQUENCE LSRHDXLAWI NESLQLNLTK IEQLCSGAAY CQFXDXLFPG SIALKKVKFQ DATA SEQUENCE AKLEHEYIQN FKILQAGFKR XGVDKIIPVD KLVKGKFQDN FEFVQWFKKF DATA SEQUENCE FDANYDGKDY DPVAARQGQ 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 177.035 176.870 0.275 0.000 1.165 15 L CA 0.000 54.916 54.840 0.127 0.000 0.813 15 L CB 0.000 42.116 42.059 0.095 0.000 0.961 16 S N 0.137 115.992 115.700 0.257 0.000 2.624 16 S HA 0.367 4.837 4.470 0.000 0.000 0.263 16 S C 1.175 175.933 174.600 0.263 0.000 1.287 16 S CA 0.143 58.505 58.200 0.270 0.000 0.990 16 S CB 0.837 64.190 63.200 0.256 0.000 0.950 16 S HN 0.785 nan 8.310 nan 0.000 0.561 17 R N 0.613 121.099 120.500 -0.024 0.000 2.127 17 R HA -0.168 4.172 4.340 0.000 0.000 0.238 17 R C 1.557 177.806 176.300 -0.084 0.000 1.134 17 R CA 1.840 57.883 56.100 -0.097 0.000 0.975 17 R CB -1.179 28.904 30.300 -0.362 0.000 0.865 17 R HN 0.831 nan 8.270 nan 0.000 0.447 18 H N 1.003 120.151 119.070 0.131 0.000 2.363 18 H HA 0.069 4.626 4.556 0.000 0.000 0.301 18 H C 0.397 175.804 175.328 0.132 0.000 1.074 18 H CA 0.639 56.750 56.048 0.105 0.000 1.354 18 H CB -0.362 29.439 29.762 0.065 0.000 1.397 18 H HN 0.276 nan 8.280 nan 0.000 0.516 22 A N 0.244 123.148 122.820 0.139 0.000 1.902 22 A HA -0.235 4.086 4.320 0.000 0.000 0.217 22 A C 1.736 179.403 177.584 0.138 0.000 1.181 22 A CA 2.063 54.171 52.037 0.119 0.000 0.623 22 A CB -0.805 18.274 19.000 0.133 0.000 0.818 22 A HN 0.642 nan 8.150 nan 0.000 0.443 23 W N 0.891 122.195 121.300 0.006 0.000 2.333 23 W HA -0.201 4.459 4.660 -0.000 0.000 0.316 23 W C 1.683 178.187 176.519 -0.024 0.000 1.215 23 W CA 1.942 59.260 57.345 -0.045 0.000 1.278 23 W CB -0.663 28.737 29.460 -0.100 0.000 1.154 23 W HN 0.281 nan 8.180 nan 0.000 0.486 24 I N 1.223 121.511 120.570 -0.471 0.000 2.252 24 I HA -0.345 3.825 4.170 0.000 0.000 0.245 24 I C 2.251 178.153 176.117 -0.358 0.000 1.102 24 I CA 1.601 62.506 61.300 -0.658 0.000 1.385 24 I CB -0.842 36.851 38.000 -0.512 0.000 1.064 24 I HN 0.045 nan 8.210 nan 0.000 0.414 25 N N 0.554 119.138 118.700 -0.193 0.000 2.166 25 N HA -0.221 4.519 4.740 0.000 0.000 0.186 25 N C 1.813 177.266 175.510 -0.095 0.000 1.019 25 N CA 1.294 54.268 53.050 -0.126 0.000 0.856 25 N CB -0.262 38.188 38.487 -0.062 0.000 0.993 25 N HN 0.368 nan 8.380 nan 0.000 0.426 26 E N 0.930 121.095 120.200 -0.059 0.000 2.028 26 E HA -0.060 4.290 4.350 0.000 0.000 0.190 26 E C 1.910 178.501 176.600 -0.014 0.000 0.984 26 E CA 1.655 58.049 56.400 -0.010 0.000 0.800 26 E CB -0.362 29.366 29.700 0.047 0.000 0.758 26 E HN 0.319 nan 8.360 nan 0.000 0.448 27 S N -0.184 115.487 115.700 -0.047 0.000 2.402 27 S HA -0.075 4.395 4.470 0.000 0.000 0.229 27 S C 1.817 176.412 174.600 -0.009 0.000 1.021 27 S CA 1.123 59.334 58.200 0.019 0.000 0.974 27 S CB -0.266 62.959 63.200 0.041 0.000 0.800 27 S HN 0.324 nan 8.310 nan 0.000 0.484 28 L N 0.425 121.547 121.223 -0.168 0.000 2.693 28 L HA 0.278 4.618 4.340 0.000 0.000 0.235 28 L C 0.031 176.819 176.870 -0.137 0.000 1.127 28 L CA -0.191 54.532 54.840 -0.193 0.000 0.914 28 L CB -0.196 41.594 42.059 -0.449 0.000 1.193 28 L HN 0.162 nan 8.230 nan 0.000 0.502 29 Q N 1.089 120.827 119.800 -0.103 0.000 2.453 29 Q HA -0.174 4.166 4.340 0.000 0.000 0.330 29 Q C -0.530 175.407 176.000 -0.106 0.000 1.417 29 Q CA 0.979 56.731 55.803 -0.085 0.000 0.902 29 Q CB -1.778 26.918 28.738 -0.070 0.000 1.154 29 Q HN 0.490 nan 8.270 nan 0.000 0.395 30 L N -0.244 120.905 121.223 -0.123 0.000 2.299 30 L HA 0.464 4.804 4.340 0.000 0.000 0.268 30 L C 1.197 178.014 176.870 -0.088 0.000 1.012 30 L CA -0.797 53.970 54.840 -0.122 0.000 0.816 30 L CB 0.782 42.741 42.059 -0.168 0.000 1.355 30 L HN 0.064 nan 8.230 nan 0.000 0.457 31 N N 0.894 119.547 118.700 -0.078 0.000 2.517 31 N HA 0.246 4.986 4.740 0.000 0.000 0.285 31 N C -0.941 174.542 175.510 -0.047 0.000 1.528 31 N CA -0.215 52.804 53.050 -0.052 0.000 0.892 31 N CB 0.931 39.392 38.487 -0.043 0.000 1.356 31 N HN 0.257 nan 8.380 nan 0.000 0.495 32 L N 1.102 122.289 121.223 -0.061 0.000 2.485 32 L HA 0.066 4.406 4.340 0.000 0.000 0.275 32 L C 1.933 178.793 176.870 -0.016 0.000 1.207 32 L CA 0.833 55.644 54.840 -0.049 0.000 0.855 32 L CB 0.681 42.697 42.059 -0.073 0.000 1.114 32 L HN 0.223 nan 8.230 nan 0.000 0.485 33 T N -1.921 112.631 114.554 -0.003 0.000 2.975 33 T HA 0.304 4.654 4.350 0.000 0.000 0.257 33 T C 0.484 175.204 174.700 0.033 0.000 1.003 33 T CA -0.205 61.906 62.100 0.018 0.000 0.932 33 T CB 0.174 69.051 68.868 0.016 0.000 1.087 33 T HN 0.403 nan 8.240 nan 0.000 0.512 34 K N 0.485 120.904 120.400 0.032 0.000 2.501 34 K HA 0.500 4.820 4.320 0.000 0.000 0.252 34 K C 0.186 176.830 176.600 0.073 0.000 0.934 34 K CA -0.949 55.375 56.287 0.062 0.000 0.797 34 K CB 2.121 34.657 32.500 0.059 0.000 1.270 34 K HN -0.224 nan 8.250 nan 0.000 0.431 35 I N 1.985 122.638 120.570 0.139 0.000 2.335 35 I HA -0.230 3.940 4.170 0.000 0.000 0.251 35 I C 1.399 177.565 176.117 0.080 0.000 1.129 35 I CA 1.727 63.103 61.300 0.128 0.000 1.402 35 I CB -0.556 37.535 38.000 0.152 0.000 1.069 35 I HN 0.726 nan 8.210 nan 0.000 0.424 36 E N 0.533 120.799 120.200 0.110 0.000 2.209 36 E HA -0.228 4.122 4.350 0.000 0.000 0.196 36 E C 2.083 178.686 176.600 0.005 0.000 0.993 36 E CA 0.794 57.238 56.400 0.074 0.000 0.819 36 E CB -0.261 29.500 29.700 0.102 0.000 0.745 36 E HN 0.544 nan 8.360 nan 0.000 0.477 37 Q N -0.179 119.610 119.800 -0.018 0.000 2.364 37 Q HA -0.050 4.290 4.340 0.000 0.000 0.207 37 Q C 1.652 177.561 176.000 -0.153 0.000 0.970 37 Q CA 0.537 56.288 55.803 -0.087 0.000 0.888 37 Q CB -0.025 28.670 28.738 -0.072 0.000 0.951 37 Q HN 0.351 nan 8.270 nan 0.000 0.469 38 L N 0.384 121.541 121.223 -0.109 0.000 2.549 38 L HA -0.134 4.206 4.340 0.000 0.000 0.229 38 L C 2.501 179.349 176.870 -0.037 0.000 1.158 38 L CA 0.245 54.988 54.840 -0.161 0.000 0.842 38 L CB -0.667 41.339 42.059 -0.089 0.000 0.952 38 L HN 0.501 nan 8.230 nan 0.000 0.452 39 C N -1.828 117.441 119.300 -0.052 0.000 2.409 39 C HA -0.100 4.361 4.460 0.000 0.000 0.288 39 C C 3.014 177.851 174.990 -0.255 0.000 1.395 39 C CA 0.418 59.417 59.018 -0.031 0.000 1.792 39 C CB -1.428 26.242 27.740 -0.116 0.000 1.847 39 C HN 0.642 nan 8.230 nan 0.000 0.534 40 S N 0.305 115.671 115.700 -0.558 0.000 2.461 40 S HA 0.311 4.782 4.470 0.000 0.000 0.228 40 S C 1.889 176.228 174.600 -0.436 0.000 1.005 40 S CA 1.480 59.259 58.200 -0.701 0.000 0.942 40 S CB -0.890 61.996 63.200 -0.523 0.000 0.776 40 S HN 1.837 nan 8.310 nan 0.000 0.514 41 G N 0.810 109.261 108.800 -0.581 0.000 2.205 41 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 41 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 41 G C 1.092 175.651 174.900 -0.568 0.000 0.980 41 G CA 0.425 44.926 45.100 -0.998 0.000 0.632 41 G HN 1.258 nan 8.290 nan 0.000 0.533 42 A N 0.400 122.957 122.820 -0.438 0.000 1.898 42 A HA 0.456 4.776 4.320 0.000 0.000 0.216 42 A C 2.837 180.241 177.584 -0.301 0.000 1.181 42 A CA 2.637 54.446 52.037 -0.379 0.000 0.620 42 A CB -0.851 17.963 19.000 -0.310 0.000 0.819 42 A HN 1.772 nan 8.150 nan 0.000 0.442 43 A N -0.985 121.605 122.820 -0.384 0.000 1.877 43 A HA -0.109 4.211 4.320 0.000 0.000 0.216 43 A C 2.099 179.451 177.584 -0.386 0.000 1.186 43 A CA 1.514 53.268 52.037 -0.471 0.000 0.620 43 A CB -0.942 17.695 19.000 -0.606 0.000 0.822 43 A HN 0.644 nan 8.150 nan 0.000 0.443 44 Y N -0.637 119.543 120.300 -0.199 0.000 2.181 44 Y HA -0.316 4.233 4.550 -0.000 0.000 0.288 44 Y C 2.935 178.895 175.900 0.101 0.000 1.146 44 Y CA 0.873 58.901 58.100 -0.120 0.000 1.164 44 Y CB -0.750 37.584 38.460 -0.210 0.000 0.982 44 Y HN 0.378 nan 8.280 nan 0.000 0.515 45 C N -0.273 119.080 119.300 0.089 0.000 2.413 45 C HA -0.251 4.209 4.460 0.000 0.000 0.276 45 C C 2.764 177.854 174.990 0.167 0.000 1.236 45 C CA 1.491 60.563 59.018 0.089 0.000 1.735 45 C CB -1.058 26.621 27.740 -0.101 0.000 2.031 45 C HN 0.566 nan 8.230 nan 0.000 0.474 46 Q N -0.757 119.098 119.800 0.091 0.000 2.167 46 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 46 Q C 0.686 176.775 176.000 0.150 0.000 0.970 46 Q CA 0.834 56.722 55.803 0.141 0.000 0.855 46 Q CB -0.108 28.701 28.738 0.120 0.000 0.911 46 Q HN 0.670 nan 8.270 nan 0.000 0.438 52 F N 1.664 121.649 119.950 0.058 0.000 2.769 52 F HA 0.417 4.944 4.527 0.000 0.000 0.358 52 F C -2.469 173.385 175.800 0.089 0.000 1.285 52 F CA -1.769 56.274 58.000 0.073 0.000 1.199 52 F CB 0.546 39.617 39.000 0.118 0.000 1.558 52 F HN -0.284 nan 8.300 nan 0.000 0.583 53 P HA 0.157 nan 4.420 nan 0.000 0.262 53 P C 0.975 178.379 177.300 0.173 0.000 1.182 53 P CA 1.137 64.335 63.100 0.164 0.000 0.761 53 P CB 0.795 32.574 31.700 0.131 0.000 0.795 54 G N 2.589 111.490 108.800 0.169 0.000 2.195 54 G HA2 -0.314 3.647 3.960 0.000 0.000 0.246 54 G HA3 -0.314 3.647 3.960 0.000 0.000 0.246 54 G C 1.264 176.253 174.900 0.147 0.000 0.984 54 G CA 0.512 45.697 45.100 0.143 0.000 0.633 54 G HN 0.584 nan 8.290 nan 0.000 0.525 55 S N -0.270 115.544 115.700 0.191 0.000 2.423 55 S HA 0.367 4.838 4.470 0.000 0.000 0.231 55 S C 1.152 175.847 174.600 0.158 0.000 1.014 55 S CA 1.263 59.571 58.200 0.180 0.000 0.965 55 S CB -0.253 63.094 63.200 0.245 0.000 0.785 55 S HN 1.793 nan 8.310 nan 0.000 0.495 56 I N -2.842 117.826 120.570 0.164 0.000 3.074 56 I HA 0.853 5.023 4.170 0.000 0.000 0.310 56 I C -0.825 175.363 176.117 0.117 0.000 1.153 56 I CA -1.749 59.629 61.300 0.130 0.000 0.993 56 I CB 1.915 39.994 38.000 0.132 0.000 1.237 56 I HN -0.030 nan 8.210 nan 0.000 0.443 57 A N 3.440 126.313 122.820 0.089 0.000 2.294 57 A HA 0.471 4.792 4.320 0.000 0.000 0.316 57 A C 0.543 178.178 177.584 0.085 0.000 1.359 57 A CA -0.439 51.649 52.037 0.085 0.000 0.956 57 A CB 0.445 19.484 19.000 0.064 0.000 1.155 57 A HN 0.842 nan 8.150 nan 0.000 0.544 58 L N 2.932 124.230 121.223 0.125 0.000 2.265 58 L HA -0.154 4.186 4.340 0.000 0.000 0.215 58 L C 2.594 179.560 176.870 0.160 0.000 1.117 58 L CA 2.229 57.168 54.840 0.165 0.000 0.782 58 L CB -0.364 41.857 42.059 0.270 0.000 0.914 58 L HN 0.855 nan 8.230 nan 0.000 0.441 59 K N -1.574 118.900 120.400 0.124 0.000 2.209 59 K HA -0.163 4.157 4.320 0.000 0.000 0.204 59 K C 1.634 178.271 176.600 0.061 0.000 1.048 59 K CA 1.098 57.448 56.287 0.104 0.000 0.940 59 K CB -0.275 32.272 32.500 0.078 0.000 0.729 59 K HN 0.131 nan 8.250 nan 0.000 0.451 60 K N 1.149 121.567 120.400 0.029 0.000 2.365 60 K HA 0.091 4.411 4.320 0.000 0.000 0.197 60 K C 0.373 176.937 176.600 -0.059 0.000 1.042 60 K CA 0.192 56.478 56.287 -0.003 0.000 0.987 60 K CB 0.117 32.618 32.500 0.002 0.000 0.779 60 K HN 0.028 nan 8.250 nan 0.000 0.484 61 V N 2.716 122.553 119.914 -0.127 0.000 2.572 61 V HA 0.016 4.136 4.120 0.000 0.000 0.291 61 V C 0.540 176.431 176.094 -0.337 0.000 1.039 61 V CA -0.042 62.060 62.300 -0.330 0.000 1.055 61 V CB 0.597 32.036 31.823 -0.640 0.000 0.969 61 V HN 0.062 nan 8.190 nan 0.000 0.482 62 K N 4.348 124.579 120.400 -0.282 0.000 2.257 62 K HA 0.322 4.642 4.320 0.000 0.000 0.270 62 K C 0.193 176.671 176.600 -0.202 0.000 1.098 62 K CA -0.084 56.112 56.287 -0.152 0.000 0.943 62 K CB 0.398 32.859 32.500 -0.064 0.000 1.316 62 K HN 0.554 nan 8.250 nan 0.000 0.447 63 F N 1.094 121.028 119.950 -0.027 0.000 2.407 63 F HA -0.091 4.437 4.527 0.001 0.000 0.299 63 F C 1.333 177.111 175.800 -0.036 0.000 1.097 63 F CA 0.704 58.677 58.000 -0.046 0.000 1.422 63 F CB 0.343 39.314 39.000 -0.047 0.000 1.067 63 F HN 0.420 nan 8.300 nan 0.000 0.539 64 Q N 0.303 120.186 119.800 0.139 0.000 2.206 64 Q HA 0.364 4.704 4.340 0.000 0.000 0.265 64 Q C 0.096 176.130 176.000 0.057 0.000 0.866 64 Q CA -0.252 55.601 55.803 0.083 0.000 1.073 64 Q CB 0.530 29.310 28.738 0.070 0.000 1.165 64 Q HN 0.176 nan 8.270 nan 0.000 0.465 65 A N 0.798 123.652 122.820 0.057 0.000 2.511 65 A HA 0.155 4.476 4.320 0.000 0.000 0.242 65 A C 0.562 178.230 177.584 0.140 0.000 1.069 65 A CA 0.320 52.400 52.037 0.071 0.000 0.763 65 A CB 0.389 19.461 19.000 0.120 0.000 1.001 65 A HN 0.374 nan 8.150 nan 0.000 0.498 66 K N 1.089 121.491 120.400 0.004 0.000 2.521 66 K HA 0.293 4.613 4.320 0.000 0.000 0.213 66 K C -0.737 175.708 176.600 -0.259 0.000 1.223 66 K CA 0.109 56.391 56.287 -0.009 0.000 1.013 66 K CB 0.430 32.924 32.500 -0.010 0.000 1.017 66 K HN 0.660 nan 8.250 nan 0.000 0.591 67 L N 0.750 121.638 121.223 -0.557 0.000 2.354 67 L HA 0.315 4.655 4.340 0.000 0.000 0.269 67 L C 1.410 177.598 176.870 -1.137 0.000 1.005 67 L CA -0.500 53.902 54.840 -0.729 0.000 0.819 67 L CB 1.979 43.623 42.059 -0.693 0.000 1.311 67 L HN -0.014 nan 8.230 nan 0.000 0.423 68 E N 1.211 120.922 120.200 -0.815 0.000 2.097 68 E HA -0.274 4.076 4.350 0.000 0.000 0.196 68 E C 1.704 178.121 176.600 -0.305 0.000 1.000 68 E CA 1.955 58.022 56.400 -0.555 0.000 0.804 68 E CB 0.053 29.654 29.700 -0.165 0.000 0.740 68 E HN 0.804 nan 8.360 nan 0.000 0.454 69 H N -0.526 118.437 119.070 -0.178 0.000 2.421 69 H HA -0.058 4.497 4.556 -0.001 0.000 0.298 69 H C 1.502 176.791 175.328 -0.064 0.000 1.087 69 H CA 1.324 57.321 56.048 -0.085 0.000 1.330 69 H CB -0.243 29.478 29.762 -0.069 0.000 1.388 69 H HN 0.321 nan 8.280 nan 0.000 0.526 70 E N 0.600 120.562 120.200 -0.395 0.000 2.107 70 E HA -0.118 4.232 4.350 0.000 0.000 0.191 70 E C 1.907 178.520 176.600 0.021 0.000 0.982 70 E CA 0.769 57.068 56.400 -0.169 0.000 0.809 70 E CB -0.110 29.439 29.700 -0.252 0.000 0.756 70 E HN 0.447 nan 8.360 nan 0.000 0.459 71 Y N 0.806 121.069 120.300 -0.062 0.000 2.145 71 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 71 Y C 2.190 178.168 175.900 0.130 0.000 1.145 71 Y CA 0.382 58.493 58.100 0.020 0.000 1.148 71 Y CB -0.846 37.664 38.460 0.082 0.000 0.981 71 Y HN 0.035 nan 8.280 nan 0.000 0.507 72 I N -0.214 120.516 120.570 0.267 0.000 2.208 72 I HA -0.344 3.827 4.170 0.000 0.000 0.245 72 I C 2.552 178.762 176.117 0.156 0.000 1.097 72 I CA 1.800 63.226 61.300 0.209 0.000 1.363 72 I CB -0.354 37.716 38.000 0.116 0.000 1.051 72 I HN 0.164 nan 8.210 nan 0.000 0.413 73 Q N 1.192 121.052 119.800 0.099 0.000 2.084 73 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 73 Q C 1.898 177.905 176.000 0.011 0.000 0.978 73 Q CA 1.753 57.587 55.803 0.051 0.000 0.844 73 Q CB -0.175 28.586 28.738 0.039 0.000 0.898 73 Q HN 0.388 nan 8.270 nan 0.000 0.426 74 N N -0.547 118.138 118.700 -0.026 0.000 2.104 74 N HA -0.141 4.599 4.740 0.000 0.000 0.190 74 N C 1.407 176.804 175.510 -0.188 0.000 1.024 74 N CA 1.281 54.237 53.050 -0.157 0.000 0.853 74 N CB -0.429 37.899 38.487 -0.264 0.000 1.008 74 N HN 0.305 nan 8.380 nan 0.000 0.424 75 F N 1.396 121.321 119.950 -0.041 0.000 2.234 75 F HA -0.024 4.503 4.527 0.001 0.000 0.299 75 F C 2.197 177.931 175.800 -0.110 0.000 1.087 75 F CA 0.825 58.772 58.000 -0.088 0.000 1.340 75 F CB 0.101 39.037 39.000 -0.106 0.000 1.031 75 F HN -0.019 nan 8.300 nan 0.000 0.500 76 K N 0.311 120.766 120.400 0.092 0.000 2.097 76 K HA -0.132 4.188 4.320 0.000 0.000 0.205 76 K C 1.932 178.531 176.600 -0.002 0.000 1.050 76 K CA 1.326 57.631 56.287 0.029 0.000 0.938 76 K CB -0.262 32.254 32.500 0.028 0.000 0.718 76 K HN 0.264 nan 8.250 nan 0.000 0.442 77 I N 0.889 121.450 120.570 -0.015 0.000 2.179 77 I HA -0.291 3.879 4.170 0.000 0.000 0.242 77 I C 2.298 178.400 176.117 -0.025 0.000 1.088 77 I CA 0.764 62.052 61.300 -0.019 0.000 1.357 77 I CB -0.206 37.770 38.000 -0.040 0.000 1.051 77 I HN 0.115 nan 8.210 nan 0.000 0.409 78 L N 0.574 121.756 121.223 -0.068 0.000 2.017 78 L HA -0.259 4.081 4.340 0.000 0.000 0.208 78 L C 2.519 179.221 176.870 -0.280 0.000 1.073 78 L CA 1.902 56.661 54.840 -0.133 0.000 0.745 78 L CB -0.639 41.323 42.059 -0.162 0.000 0.894 78 L HN 0.229 nan 8.230 nan 0.000 0.432 79 Q N -0.787 118.885 119.800 -0.214 0.000 2.084 79 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 79 Q C 2.248 178.236 176.000 -0.019 0.000 0.978 79 Q CA 1.725 57.425 55.803 -0.171 0.000 0.844 79 Q CB -0.391 28.298 28.738 -0.083 0.000 0.898 79 Q HN 0.706 nan 8.270 nan 0.000 0.426 80 A N 0.672 123.493 122.820 0.001 0.000 1.930 80 A HA -0.086 4.235 4.320 0.000 0.000 0.217 80 A C 2.241 179.874 177.584 0.080 0.000 1.175 80 A CA 1.509 53.571 52.037 0.041 0.000 0.627 80 A CB -1.040 17.978 19.000 0.030 0.000 0.815 80 A HN 0.484 nan 8.150 nan 0.000 0.443 81 G N -1.102 107.756 108.800 0.097 0.000 2.421 81 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 81 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 81 G C 1.506 176.563 174.900 0.261 0.000 1.171 81 G CA 0.945 46.148 45.100 0.172 0.000 0.775 81 G HN 0.513 nan 8.290 nan 0.000 0.543 82 F N 0.935 120.920 119.950 0.057 0.000 2.069 82 F HA -0.120 4.407 4.527 0.001 0.000 0.298 82 F C 2.824 178.611 175.800 -0.021 0.000 1.113 82 F CA 1.444 59.450 58.000 0.010 0.000 1.214 82 F CB -0.041 38.964 39.000 0.008 0.000 0.978 82 F HN 0.119 nan 8.300 nan 0.000 0.474 83 K N 0.919 121.440 120.400 0.201 0.000 2.032 83 K HA -0.197 4.123 4.320 0.000 0.000 0.209 83 K C 1.391 178.024 176.600 0.056 0.000 1.048 83 K CA 0.726 57.072 56.287 0.097 0.000 0.927 83 K CB -0.129 32.414 32.500 0.072 0.000 0.712 83 K HN 0.052 nan 8.250 nan 0.000 0.441 87 V N 1.639 121.504 119.914 -0.083 0.000 2.555 87 V HA 0.401 4.521 4.120 0.000 0.000 0.286 87 V C -0.347 175.689 176.094 -0.098 0.000 1.044 87 V CA -0.026 62.187 62.300 -0.145 0.000 1.026 87 V CB 1.629 33.200 31.823 -0.419 0.000 0.981 87 V HN 0.279 nan 8.190 nan 0.000 0.480 88 D N 4.533 124.884 120.400 -0.082 0.000 2.477 88 D HA 0.469 5.109 4.640 0.000 0.000 0.239 88 D C -0.507 175.735 176.300 -0.097 0.000 1.102 88 D CA -0.539 53.431 54.000 -0.051 0.000 0.901 88 D CB 0.637 41.421 40.800 -0.027 0.000 1.026 88 D HN 0.486 nan 8.370 nan 0.000 0.515 89 K N 4.367 124.701 120.400 -0.109 0.000 2.581 89 K HA 0.337 4.657 4.320 0.000 0.000 0.249 89 K C -1.499 175.051 176.600 -0.083 0.000 0.966 89 K CA -0.636 55.513 56.287 -0.230 0.000 0.811 89 K CB 0.680 32.809 32.500 -0.618 0.000 1.223 89 K HN 0.167 nan 8.250 nan 0.000 0.438 90 I N 6.054 126.541 120.570 -0.138 0.000 2.452 90 I HA 0.215 4.385 4.170 0.000 0.000 0.287 90 I C 0.282 176.298 176.117 -0.168 0.000 1.079 90 I CA -0.360 60.871 61.300 -0.115 0.000 1.387 90 I CB 0.160 38.093 38.000 -0.111 0.000 1.404 90 I HN 0.619 nan 8.210 nan 0.000 0.522 91 I N 9.166 129.619 120.570 -0.195 0.000 2.325 91 I HA 0.187 4.357 4.170 0.000 0.000 0.291 91 I C -1.669 174.200 176.117 -0.413 0.000 1.019 91 I CA -1.543 59.521 61.300 -0.393 0.000 1.302 91 I CB 1.059 38.776 38.000 -0.471 0.000 1.401 91 I HN 0.371 nan 8.210 nan 0.000 0.485 92 P HA 0.085 nan 4.420 nan 0.000 0.230 92 P C 1.030 178.064 177.300 -0.444 0.000 1.791 92 P CA -0.076 62.818 63.100 -0.344 0.000 1.020 92 P CB 0.287 31.839 31.700 -0.247 0.000 1.977 93 V N 1.775 121.397 119.914 -0.486 0.000 2.282 93 V HA -0.284 3.836 4.120 0.000 0.000 0.249 93 V C 2.534 178.413 176.094 -0.360 0.000 1.057 93 V CA 2.546 64.497 62.300 -0.583 0.000 1.032 93 V CB -0.981 30.605 31.823 -0.395 0.000 0.645 93 V HN 0.399 nan 8.190 nan 0.000 0.447 94 D N 0.439 120.707 120.400 -0.220 0.000 2.182 94 D HA -0.248 4.392 4.640 0.000 0.000 0.201 94 D C 1.896 178.127 176.300 -0.116 0.000 0.986 94 D CA 1.539 55.462 54.000 -0.129 0.000 0.847 94 D CB -0.288 40.456 40.800 -0.092 0.000 0.942 94 D HN 0.452 nan 8.370 nan 0.000 0.467 95 K N 0.079 120.389 120.400 -0.150 0.000 2.076 95 K HA 0.093 4.414 4.320 0.000 0.000 0.204 95 K C 2.570 179.100 176.600 -0.116 0.000 1.051 95 K CA 0.457 56.679 56.287 -0.109 0.000 0.949 95 K CB 0.022 32.461 32.500 -0.102 0.000 0.726 95 K HN 0.154 nan 8.250 nan 0.000 0.443 96 L N 1.220 122.308 121.223 -0.226 0.000 2.056 96 L HA -0.137 4.204 4.340 0.000 0.000 0.207 96 L C 2.377 179.202 176.870 -0.076 0.000 1.078 96 L CA 0.878 55.593 54.840 -0.207 0.000 0.749 96 L CB -0.716 41.048 42.059 -0.491 0.000 0.901 96 L HN 0.080 nan 8.230 nan 0.000 0.433 97 V N -3.642 116.235 119.914 -0.061 0.000 3.305 97 V HA -0.079 4.041 4.120 0.000 0.000 0.269 97 V C 2.080 178.279 176.094 0.175 0.000 1.157 97 V CA 0.985 63.373 62.300 0.146 0.000 1.157 97 V CB -0.717 31.232 31.823 0.210 0.000 0.772 97 V HN 0.298 nan 8.190 nan 0.000 0.498 98 K N 1.535 121.982 120.400 0.078 0.000 2.504 98 K HA 0.191 4.511 4.320 0.000 0.000 0.195 98 K C 1.658 178.311 176.600 0.088 0.000 1.036 98 K CA 0.711 57.045 56.287 0.079 0.000 0.984 98 K CB -0.699 31.826 32.500 0.041 0.000 0.788 98 K HN 0.949 nan 8.250 nan 0.000 0.488 99 G N 2.403 111.250 108.800 0.078 0.000 2.221 99 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 99 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 99 G C -0.199 174.748 174.900 0.078 0.000 1.041 99 G CA 0.241 45.381 45.100 0.067 0.000 0.807 99 G HN 0.121 nan 8.290 nan 0.000 0.502 100 K N -1.043 119.404 120.400 0.078 0.000 2.123 100 K HA 0.576 4.896 4.320 0.000 0.000 0.248 100 K C 0.874 177.555 176.600 0.134 0.000 0.969 100 K CA -1.214 55.139 56.287 0.110 0.000 0.882 100 K CB 0.937 33.494 32.500 0.095 0.000 1.080 100 K HN 0.039 nan 8.250 nan 0.000 0.441 101 F N 1.761 121.743 119.950 0.053 0.000 2.084 101 F HA -0.212 4.314 4.527 -0.001 0.000 0.296 101 F C 2.624 178.501 175.800 0.128 0.000 1.111 101 F CA 1.883 59.921 58.000 0.064 0.000 1.224 101 F CB 0.071 39.072 39.000 0.002 0.000 0.991 101 F HN 0.672 nan 8.300 nan 0.000 0.471 102 Q N 0.098 120.016 119.800 0.198 0.000 2.030 102 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 102 Q C 1.909 177.948 176.000 0.064 0.000 0.986 102 Q CA 2.159 58.061 55.803 0.165 0.000 0.843 102 Q CB -0.287 28.576 28.738 0.208 0.000 0.904 102 Q HN 0.415 nan 8.270 nan 0.000 0.420 103 D N -0.042 120.390 120.400 0.053 0.000 2.117 103 D HA -0.134 4.506 4.640 0.000 0.000 0.197 103 D C 1.603 177.938 176.300 0.058 0.000 0.987 103 D CA 0.799 54.824 54.000 0.041 0.000 0.829 103 D CB -0.321 40.484 40.800 0.009 0.000 0.961 103 D HN 0.325 nan 8.370 nan 0.000 0.460 104 N N 0.117 118.837 118.700 0.032 0.000 2.188 104 N HA -0.130 4.610 4.740 0.000 0.000 0.184 104 N C 1.721 177.302 175.510 0.117 0.000 1.018 104 N CA 0.376 53.486 53.050 0.100 0.000 0.858 104 N CB -0.256 38.272 38.487 0.070 0.000 0.989 104 N HN 0.126 nan 8.380 nan 0.000 0.426 105 F N 2.476 122.242 119.950 -0.308 0.000 2.186 105 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 105 F C 2.495 178.271 175.800 -0.040 0.000 1.090 105 F CA 1.062 58.872 58.000 -0.316 0.000 1.307 105 F CB -0.319 38.219 39.000 -0.769 0.000 1.019 105 F HN 0.053 nan 8.300 nan 0.000 0.489 106 E N -0.715 119.486 120.200 0.002 0.000 2.058 106 E HA -0.301 4.049 4.350 0.000 0.000 0.194 106 E C 2.303 178.950 176.600 0.077 0.000 0.997 106 E CA 1.621 58.020 56.400 -0.001 0.000 0.801 106 E CB -0.567 29.175 29.700 0.069 0.000 0.746 106 E HN 0.409 nan 8.360 nan 0.000 0.450 107 F N 0.611 120.581 119.950 0.034 0.000 2.186 107 F HA -0.123 4.404 4.527 0.001 0.000 0.299 107 F C 2.162 178.115 175.800 0.256 0.000 1.090 107 F CA 1.045 59.115 58.000 0.117 0.000 1.307 107 F CB -0.368 38.663 39.000 0.052 0.000 1.019 107 F HN -0.076 nan 8.300 nan 0.000 0.489 108 V N 0.368 120.409 119.914 0.212 0.000 2.490 108 V HA -0.296 3.824 4.120 0.000 0.000 0.250 108 V C 2.131 178.282 176.094 0.095 0.000 1.061 108 V CA 2.200 64.660 62.300 0.267 0.000 1.064 108 V CB -0.351 31.702 31.823 0.384 0.000 0.670 108 V HN 0.478 nan 8.190 nan 0.000 0.461 109 Q N -1.628 118.104 119.800 -0.113 0.000 2.084 109 Q HA -0.277 4.064 4.340 0.000 0.000 0.202 109 Q C 1.931 177.870 176.000 -0.101 0.000 0.978 109 Q CA 2.377 58.069 55.803 -0.185 0.000 0.844 109 Q CB -0.293 28.269 28.738 -0.293 0.000 0.898 109 Q HN 0.871 nan 8.270 nan 0.000 0.426 110 W N 0.238 121.411 121.300 -0.211 0.000 2.379 110 W HA -0.194 4.466 4.660 0.001 0.000 0.307 110 W C 1.712 178.107 176.519 -0.206 0.000 1.200 110 W CA 1.148 58.360 57.345 -0.222 0.000 1.297 110 W CB -0.378 28.923 29.460 -0.265 0.000 1.140 110 W HN 0.075 nan 8.180 nan 0.000 0.507 111 F N 1.698 121.484 119.950 -0.272 0.000 2.216 111 F HA -0.175 4.352 4.527 0.000 0.000 0.300 111 F C 2.464 178.161 175.800 -0.171 0.000 1.085 111 F CA 2.214 60.068 58.000 -0.244 0.000 1.326 111 F CB -0.451 38.535 39.000 -0.025 0.000 1.027 111 F HN -0.177 nan 8.300 nan 0.000 0.497 112 K N 0.918 121.273 120.400 -0.076 0.000 2.026 112 K HA -0.193 4.127 4.320 0.000 0.000 0.208 112 K C 1.869 178.177 176.600 -0.487 0.000 1.048 112 K CA 1.797 57.746 56.287 -0.562 0.000 0.929 112 K CB -0.246 31.886 32.500 -0.613 0.000 0.713 112 K HN 0.152 nan 8.250 nan 0.000 0.439 113 K N -0.771 119.358 120.400 -0.452 0.000 2.097 113 K HA -0.107 4.213 4.320 0.000 0.000 0.205 113 K C 2.042 178.357 176.600 -0.476 0.000 1.050 113 K CA 1.331 57.362 56.287 -0.427 0.000 0.938 113 K CB -0.316 31.948 32.500 -0.393 0.000 0.718 113 K HN 0.141 nan 8.250 nan 0.000 0.442 114 F N 1.177 120.576 119.950 -0.917 0.000 2.102 114 F HA -0.215 4.312 4.527 0.001 0.000 0.298 114 F C 1.944 177.415 175.800 -0.548 0.000 1.105 114 F CA 1.211 58.654 58.000 -0.929 0.000 1.239 114 F CB -0.451 37.567 39.000 -1.637 0.000 0.991 114 F HN -0.039 nan 8.300 nan 0.000 0.474 115 F N 1.403 120.959 119.950 -0.656 0.000 2.069 115 F HA -0.240 4.287 4.527 0.000 0.000 0.298 115 F C 2.249 177.804 175.800 -0.408 0.000 1.113 115 F CA 2.218 59.914 58.000 -0.507 0.000 1.214 115 F CB -0.674 38.153 39.000 -0.288 0.000 0.978 115 F HN -0.067 nan 8.300 nan 0.000 0.474 116 D N 0.562 120.863 120.400 -0.165 0.000 2.149 116 D HA -0.182 4.458 4.640 0.000 0.000 0.198 116 D C 2.308 178.456 176.300 -0.253 0.000 0.990 116 D CA 1.493 55.397 54.000 -0.161 0.000 0.839 116 D CB -0.652 40.048 40.800 -0.167 0.000 0.948 116 D HN 0.423 nan 8.370 nan 0.000 0.460 117 A N 0.515 123.141 122.820 -0.323 0.000 1.968 117 A HA -0.095 4.225 4.320 0.000 0.000 0.217 117 A C 1.880 179.262 177.584 -0.336 0.000 1.169 117 A CA 1.015 52.878 52.037 -0.291 0.000 0.638 117 A CB -0.077 18.760 19.000 -0.271 0.000 0.812 117 A HN 0.143 nan 8.150 nan 0.000 0.446 118 N N -2.152 116.249 118.700 -0.498 0.000 2.250 118 N HA 0.054 4.794 4.740 0.000 0.000 0.190 118 N C -0.397 174.790 175.510 -0.539 0.000 1.116 118 N CA -0.108 52.625 53.050 -0.530 0.000 0.881 118 N CB 0.217 38.278 38.487 -0.710 0.000 1.006 118 N HN 0.474 nan 8.380 nan 0.000 0.491 119 Y N 3.624 123.476 120.300 -0.747 0.000 2.526 119 Y HA -0.016 4.534 4.550 0.001 0.000 0.330 119 Y C 0.825 176.477 175.900 -0.413 0.000 1.156 119 Y CA -0.445 57.224 58.100 -0.717 0.000 1.419 119 Y CB 0.531 38.392 38.460 -0.998 0.000 1.250 119 Y HN 0.062 nan 8.280 nan 0.000 0.540 120 D N 2.406 122.378 120.400 -0.714 0.000 2.431 120 D HA 0.146 4.787 4.640 0.000 0.000 0.213 120 D C 1.464 177.357 176.300 -0.677 0.000 1.130 120 D CA 0.390 54.057 54.000 -0.555 0.000 0.834 120 D CB -0.200 40.394 40.800 -0.343 0.000 0.985 120 D HN 0.855 nan 8.370 nan 0.000 0.504 121 G N 1.610 109.603 108.800 -1.345 0.000 2.155 121 G HA2 -0.381 3.579 3.960 0.000 0.000 0.257 121 G HA3 -0.381 3.579 3.960 0.000 0.000 0.257 121 G C 0.344 175.039 174.900 -0.342 0.000 0.983 121 G CA 0.822 45.368 45.100 -0.923 0.000 0.676 121 G HN 0.771 nan 8.290 nan 0.000 0.528 122 K N -0.215 120.026 120.400 -0.264 0.000 2.273 122 K HA 0.490 4.810 4.320 0.000 0.000 0.240 122 K C -0.560 176.083 176.600 0.072 0.000 1.056 122 K CA -0.370 55.877 56.287 -0.066 0.000 0.910 122 K CB 0.633 33.097 32.500 -0.060 0.000 1.196 122 K HN -0.032 nan 8.250 nan 0.000 0.509 123 D N 0.314 120.768 120.400 0.089 0.000 2.312 123 D HA 0.174 4.814 4.640 0.000 0.000 0.252 123 D C -1.275 175.167 176.300 0.238 0.000 1.150 123 D CA 0.387 54.468 54.000 0.135 0.000 0.870 123 D CB 0.363 41.212 40.800 0.081 0.000 1.153 123 D HN 0.481 nan 8.370 nan 0.000 0.457 124 Y N 1.256 121.609 120.300 0.089 0.000 2.390 124 Y HA 0.157 4.707 4.550 0.000 0.000 0.324 124 Y C -1.795 174.146 175.900 0.068 0.000 1.151 124 Y CA -0.966 57.186 58.100 0.087 0.000 1.053 124 Y CB 1.639 40.175 38.460 0.127 0.000 1.277 124 Y HN 0.135 nan 8.280 nan 0.000 0.432 125 D N 8.447 128.569 120.400 -0.464 0.000 2.454 125 D HA 0.347 4.987 4.640 0.000 0.000 0.225 125 D C -2.017 173.910 176.300 -0.622 0.000 1.081 125 D CA -2.438 51.340 54.000 -0.369 0.000 0.864 125 D CB 1.967 42.635 40.800 -0.221 0.000 1.040 125 D HN 0.361 nan 8.370 nan 0.000 0.517 126 P HA -0.091 nan 4.420 nan 0.000 0.225 126 P C 1.473 178.637 177.300 -0.227 0.000 1.156 126 P CA 0.251 63.185 63.100 -0.278 0.000 0.787 126 P CB 0.720 32.429 31.700 0.014 0.000 0.802 127 V N 1.173 120.968 119.914 -0.197 0.000 2.283 127 V HA -0.165 3.955 4.120 0.000 0.000 0.243 127 V C 2.872 178.853 176.094 -0.189 0.000 1.039 127 V CA 2.135 64.330 62.300 -0.175 0.000 1.016 127 V CB -1.718 30.028 31.823 -0.128 0.000 0.650 127 V HN 0.082 nan 8.190 nan 0.000 0.449 128 A N 0.255 122.962 122.820 -0.189 0.000 1.940 128 A HA -0.162 4.158 4.320 0.000 0.000 0.219 128 A C 2.400 179.878 177.584 -0.177 0.000 1.176 128 A CA 2.129 54.067 52.037 -0.166 0.000 0.631 128 A CB -0.821 18.088 19.000 -0.150 0.000 0.814 128 A HN 0.598 nan 8.150 nan 0.000 0.446 129 A N -0.463 122.214 122.820 -0.237 0.000 2.024 129 A HA -0.158 4.162 4.320 0.000 0.000 0.220 129 A C 2.156 179.640 177.584 -0.166 0.000 1.164 129 A CA 1.488 53.425 52.037 -0.166 0.000 0.643 129 A CB -0.378 18.529 19.000 -0.154 0.000 0.806 129 A HN 0.561 nan 8.150 nan 0.000 0.451 130 R N -0.617 119.717 120.500 -0.277 0.000 2.317 130 R HA 0.115 4.455 4.340 0.000 0.000 0.208 130 R C 0.288 176.417 176.300 -0.285 0.000 0.914 130 R CA -0.064 55.768 56.100 -0.447 0.000 1.060 130 R CB 0.121 30.052 30.300 -0.614 0.000 1.015 130 R HN 0.660 nan 8.270 nan 0.000 0.498 131 Q N -0.387 119.305 119.800 -0.181 0.000 2.396 131 Q HA 0.247 4.587 4.340 0.000 0.000 0.221 131 Q C 0.687 176.640 176.000 -0.078 0.000 1.025 131 Q CA 0.356 56.087 55.803 -0.119 0.000 0.946 131 Q CB 0.756 29.436 28.738 -0.096 0.000 1.224 131 Q HN 0.315 nan 8.270 nan 0.000 0.539 132 G N 1.024 109.793 108.800 -0.052 0.000 2.198 132 G HA2 -0.330 3.631 3.960 0.000 0.000 0.260 132 G HA3 -0.330 3.631 3.960 0.000 0.000 0.260 132 G C -0.194 174.701 174.900 -0.008 0.000 1.025 132 G CA 0.542 45.627 45.100 -0.024 0.000 0.769 132 G HN 0.640 nan 8.290 nan 0.000 0.507 133 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 133 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481