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 2fj7_1_H DATA FIRST_RESID 30 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.293 176.300 -0.012 0.000 0.893 30 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 30 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 31 K N 1.458 121.849 120.400 -0.015 0.000 2.166 31 K HA 0.451 4.771 4.320 -0.000 0.000 0.245 31 K C -0.702 175.881 176.600 -0.029 0.000 0.967 31 K CA -0.413 55.863 56.287 -0.020 0.000 0.863 31 K CB 1.463 33.954 32.500 -0.016 0.000 1.107 31 K HN 0.478 nan 8.250 nan 0.000 0.436 32 E N -0.113 120.060 120.200 -0.046 0.000 2.390 32 E HA 0.645 4.995 4.350 -0.000 0.000 0.249 32 E C -1.093 175.452 176.600 -0.092 0.000 0.981 32 E CA -1.021 55.334 56.400 -0.075 0.000 0.860 32 E CB 1.885 31.516 29.700 -0.115 0.000 1.278 32 E HN 0.409 nan 8.360 nan 0.000 0.416 33 S N -1.175 114.435 115.700 -0.151 0.000 2.735 33 S HA 0.086 4.556 4.470 -0.000 0.000 0.279 33 S C -1.422 173.089 174.600 -0.148 0.000 0.989 33 S CA -0.579 57.534 58.200 -0.144 0.000 0.883 33 S CB -0.215 62.974 63.200 -0.019 0.000 1.117 33 S HN 0.596 nan 8.310 nan 0.000 0.458 34 Y N 2.026 122.396 120.300 0.118 0.000 2.482 34 Y HA 0.293 4.843 4.550 -0.000 0.000 0.270 34 Y C 2.439 178.489 175.900 0.249 0.000 1.152 34 Y CA 0.538 58.754 58.100 0.193 0.000 1.292 34 Y CB -0.231 38.286 38.460 0.095 0.000 1.070 34 Y HN 0.835 nan 8.280 nan 0.000 0.528 35 A N 1.841 124.812 122.820 0.253 0.000 1.899 35 A HA -0.340 3.980 4.320 -0.000 0.000 0.230 35 A C 2.195 179.876 177.584 0.161 0.000 1.593 35 A CA 2.828 54.964 52.037 0.164 0.000 0.728 35 A CB -1.221 17.821 19.000 0.069 0.000 0.848 35 A HN 0.522 nan 8.150 nan 0.000 0.490 36 I N -2.717 117.909 120.570 0.094 0.000 2.163 36 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 36 I C 2.255 178.380 176.117 0.014 0.000 1.085 36 I CA 2.152 63.443 61.300 -0.015 0.000 1.347 36 I CB -2.157 35.698 38.000 -0.242 0.000 1.044 36 I HN 0.440 nan 8.210 nan 0.000 0.408 37 Y N 1.543 121.926 120.300 0.138 0.000 2.574 37 Y HA 0.003 4.553 4.550 0.000 0.000 0.294 37 Y C 2.696 178.671 175.900 0.125 0.000 1.142 37 Y CA 0.797 58.972 58.100 0.125 0.000 1.314 37 Y CB -0.956 37.585 38.460 0.136 0.000 0.991 37 Y HN -0.007 nan 8.280 nan 0.000 0.555 38 V N -1.618 118.474 119.914 0.298 0.000 2.535 38 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 38 V C 1.884 178.108 176.094 0.217 0.000 1.045 38 V CA 1.372 63.807 62.300 0.225 0.000 1.058 38 V CB -0.685 31.265 31.823 0.213 0.000 0.689 38 V HN 0.314 nan 8.190 nan 0.000 0.461 39 Y N 1.371 121.708 120.300 0.062 0.000 2.153 39 Y HA -0.094 4.456 4.550 -0.000 0.000 0.289 39 Y C 2.495 178.409 175.900 0.023 0.000 1.127 39 Y CA 1.407 59.525 58.100 0.031 0.000 1.131 39 Y CB -0.323 38.142 38.460 0.008 0.000 0.995 39 Y HN 0.099 nan 8.280 nan 0.000 0.505 40 K N -0.780 119.660 120.400 0.066 0.000 2.228 40 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 40 K C 1.833 178.413 176.600 -0.033 0.000 1.045 40 K CA 1.602 57.873 56.287 -0.028 0.000 0.931 40 K CB -0.275 32.231 32.500 0.010 0.000 0.727 40 K HN 0.236 nan 8.250 nan 0.000 0.458 41 V N 0.527 120.452 119.914 0.018 0.000 2.949 41 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 41 V C 1.812 177.896 176.094 -0.016 0.000 1.086 41 V CA 0.513 62.820 62.300 0.013 0.000 1.097 41 V CB -0.020 31.835 31.823 0.053 0.000 0.762 41 V HN 0.213 nan 8.190 nan 0.000 0.470 42 L N 0.651 121.867 121.223 -0.012 0.000 2.046 42 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 42 L C 1.606 178.408 176.870 -0.114 0.000 1.077 42 L CA 1.889 56.717 54.840 -0.021 0.000 0.747 42 L CB -0.778 41.307 42.059 0.042 0.000 0.896 42 L HN 0.105 nan 8.230 nan 0.000 0.432 43 K N 0.798 121.054 120.400 -0.241 0.000 3.233 43 K HA 0.034 4.354 4.320 -0.000 0.000 0.283 43 K C 0.549 177.068 176.600 -0.135 0.000 1.209 43 K CA 0.343 56.478 56.287 -0.253 0.000 1.197 43 K CB -0.402 31.878 32.500 -0.366 0.000 1.431 43 K HN 0.609 nan 8.250 nan 0.000 0.326 44 Q N -0.763 118.979 119.800 -0.097 0.000 1.687 44 Q HA -0.045 4.295 4.340 -0.000 0.000 0.173 44 Q C 0.807 176.751 176.000 -0.094 0.000 0.704 44 Q CA 0.158 55.914 55.803 -0.077 0.000 0.762 44 Q CB 0.742 29.448 28.738 -0.053 0.000 1.202 44 Q HN 0.166 nan 8.270 nan 0.000 0.384 45 V N -3.195 116.654 119.914 -0.108 0.000 3.219 45 V HA 0.426 4.546 4.120 -0.000 0.000 0.240 45 V C 0.487 176.341 176.094 -0.401 0.000 1.222 45 V CA 0.238 62.412 62.300 -0.210 0.000 1.181 45 V CB 0.732 32.474 31.823 -0.134 0.000 0.941 45 V HN 0.191 nan 8.190 nan 0.000 0.471 46 H N 0.769 119.810 119.070 -0.049 0.000 2.651 46 H HA 0.374 4.930 4.556 0.000 0.000 0.252 46 H C -2.473 172.821 175.328 -0.056 0.000 1.365 46 H CA -1.264 54.759 56.048 -0.042 0.000 1.539 46 H CB 1.671 31.416 29.762 -0.029 0.000 1.621 46 H HN 0.243 nan 8.280 nan 0.000 0.526 47 P HA -0.114 nan 4.420 nan 0.000 0.223 47 P C 0.594 177.898 177.300 0.005 0.000 1.144 47 P CA 1.170 64.256 63.100 -0.024 0.000 0.783 47 P CB 0.413 32.093 31.700 -0.033 0.000 0.771 48 D N -0.249 120.180 120.400 0.048 0.000 3.168 48 D HA 0.168 4.808 4.640 -0.000 0.000 0.255 48 D C -0.192 176.133 176.300 0.041 0.000 1.314 48 D CA 0.507 54.533 54.000 0.043 0.000 0.900 48 D CB 0.013 40.840 40.800 0.046 0.000 1.072 48 D HN 0.067 nan 8.370 nan 0.000 0.487 49 T N -1.549 113.032 114.554 0.045 0.000 2.886 49 T HA 0.542 4.892 4.350 -0.000 0.000 0.330 49 T C 0.301 175.057 174.700 0.093 0.000 1.488 49 T CA -0.806 61.317 62.100 0.038 0.000 1.054 49 T CB 2.094 70.959 68.868 -0.005 0.000 1.348 49 T HN 0.107 nan 8.240 nan 0.000 0.489 50 G N 0.460 109.319 108.800 0.099 0.000 3.039 50 G HA2 0.827 4.787 3.960 -0.000 0.000 0.159 50 G HA3 0.827 4.787 3.960 -0.000 0.000 0.159 50 G C -1.258 173.723 174.900 0.136 0.000 1.284 50 G CA -0.603 44.599 45.100 0.170 0.000 0.996 50 G HN 0.751 nan 8.290 nan 0.000 0.592 51 I N 0.542 121.160 120.570 0.080 0.000 2.740 51 I HA 0.259 4.429 4.170 -0.000 0.000 0.281 51 I C -0.244 175.876 176.117 0.005 0.000 1.427 51 I CA -0.390 60.938 61.300 0.047 0.000 1.110 51 I CB 1.120 39.172 38.000 0.085 0.000 1.416 51 I HN 0.570 nan 8.210 nan 0.000 0.429 52 S N 4.397 120.098 115.700 0.002 0.000 2.552 52 S HA 0.015 4.485 4.470 -0.000 0.000 0.289 52 S C 1.445 176.040 174.600 -0.008 0.000 1.304 52 S CA 1.130 59.326 58.200 -0.006 0.000 1.063 52 S CB 0.870 64.068 63.200 -0.003 0.000 0.848 52 S HN 0.773 nan 8.310 nan 0.000 0.499 53 S N 3.511 119.202 115.700 -0.016 0.000 2.402 53 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 53 S C 1.498 176.099 174.600 0.000 0.000 1.030 53 S CA 1.393 59.584 58.200 -0.015 0.000 1.003 53 S CB -0.333 62.856 63.200 -0.018 0.000 0.813 53 S HN 0.798 nan 8.310 nan 0.000 0.477 54 K N 0.138 120.539 120.400 0.003 0.000 2.522 54 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 54 K C 1.115 177.723 176.600 0.015 0.000 1.026 54 K CA 0.446 56.739 56.287 0.010 0.000 1.119 54 K CB 0.082 32.586 32.500 0.007 0.000 0.856 54 K HN 0.412 nan 8.250 nan 0.000 0.513 55 A N -0.181 122.648 122.820 0.015 0.000 2.312 55 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 55 A C 1.662 179.265 177.584 0.032 0.000 1.256 55 A CA -0.142 51.907 52.037 0.018 0.000 0.966 55 A CB 0.080 19.086 19.000 0.010 0.000 1.053 55 A HN 0.175 nan 8.150 nan 0.000 0.510 56 M N 0.551 120.170 119.600 0.031 0.000 2.098 56 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 56 M C 1.976 178.317 176.300 0.069 0.000 1.072 56 M CA 2.555 57.882 55.300 0.046 0.000 1.133 56 M CB -0.478 32.134 32.600 0.020 0.000 1.344 56 M HN 0.214 nan 8.290 nan 0.000 0.414 57 S N 0.462 116.196 115.700 0.057 0.000 2.368 57 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 57 S C 1.694 176.348 174.600 0.090 0.000 1.030 57 S CA 1.494 59.736 58.200 0.070 0.000 0.999 57 S CB -0.641 62.589 63.200 0.050 0.000 0.844 57 S HN 0.469 nan 8.310 nan 0.000 0.459 58 I N 1.283 121.898 120.570 0.075 0.000 2.953 58 I HA -0.051 4.119 4.170 -0.000 0.000 0.271 58 I C 1.711 177.899 176.117 0.119 0.000 1.286 58 I CA 1.115 62.466 61.300 0.086 0.000 1.449 58 I CB -0.374 37.658 38.000 0.052 0.000 1.086 58 I HN 0.272 nan 8.210 nan 0.000 0.483 59 M N -1.804 117.868 119.600 0.121 0.000 2.331 59 M HA 0.130 4.610 4.480 -0.000 0.000 0.266 59 M C 1.658 178.089 176.300 0.219 0.000 1.055 59 M CA 0.423 55.815 55.300 0.153 0.000 1.048 59 M CB -0.617 32.040 32.600 0.095 0.000 1.460 59 M HN 0.171 nan 8.290 nan 0.000 0.519 60 N N 0.406 119.222 118.700 0.192 0.000 2.197 60 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 60 N C 1.595 177.240 175.510 0.224 0.000 1.030 60 N CA 1.451 54.638 53.050 0.228 0.000 0.851 60 N CB 0.167 38.752 38.487 0.165 0.000 1.003 60 N HN 0.009 nan 8.380 nan 0.000 0.430 61 S N -0.613 115.192 115.700 0.175 0.000 2.419 61 S HA -0.042 4.428 4.470 -0.000 0.000 0.233 61 S C 1.449 176.137 174.600 0.147 0.000 1.016 61 S CA 0.485 58.770 58.200 0.143 0.000 0.974 61 S CB -0.437 62.831 63.200 0.113 0.000 0.786 61 S HN 0.443 nan 8.310 nan 0.000 0.492 62 F N 2.069 122.053 119.950 0.056 0.000 2.060 62 F HA -0.103 4.424 4.527 0.000 0.000 0.295 62 F C 2.043 177.858 175.800 0.025 0.000 1.120 62 F CA 1.309 59.330 58.000 0.035 0.000 1.205 62 F CB -0.738 38.278 39.000 0.026 0.000 0.986 62 F HN -0.031 nan 8.300 nan 0.000 0.470 63 V N 1.337 121.313 119.914 0.103 0.000 2.220 63 V HA -0.364 3.756 4.120 -0.000 0.000 0.246 63 V C 2.336 178.370 176.094 -0.099 0.000 1.049 63 V CA 2.253 64.487 62.300 -0.110 0.000 1.003 63 V CB -1.117 30.589 31.823 -0.196 0.000 0.634 63 V HN 0.403 nan 8.190 nan 0.000 0.444 64 N N 0.294 119.067 118.700 0.123 0.000 2.073 64 N HA -0.302 4.438 4.740 -0.000 0.000 0.199 64 N C 1.664 177.254 175.510 0.134 0.000 1.023 64 N CA 2.484 55.685 53.050 0.253 0.000 0.880 64 N CB -0.532 38.095 38.487 0.234 0.000 1.052 64 N HN 0.775 nan 8.380 nan 0.000 0.449 65 D N 0.561 120.971 120.400 0.017 0.000 2.120 65 D HA -0.136 4.504 4.640 -0.000 0.000 0.191 65 D C 2.033 178.275 176.300 -0.097 0.000 0.994 65 D CA 2.000 55.969 54.000 -0.052 0.000 0.838 65 D CB -0.290 40.446 40.800 -0.106 0.000 0.976 65 D HN -0.023 nan 8.370 nan 0.000 0.447 66 V N -0.078 119.698 119.914 -0.230 0.000 2.277 66 V HA -0.318 3.802 4.120 -0.000 0.000 0.255 66 V C 2.222 178.280 176.094 -0.061 0.000 1.074 66 V CA 2.165 64.330 62.300 -0.225 0.000 1.058 66 V CB -0.970 30.636 31.823 -0.362 0.000 0.656 66 V HN 0.332 nan 8.190 nan 0.000 0.449 67 F N 1.433 121.285 119.950 -0.163 0.000 2.011 67 F HA -0.247 4.280 4.527 -0.000 0.000 0.296 67 F C 2.493 178.250 175.800 -0.072 0.000 1.144 67 F CA 2.320 60.259 58.000 -0.102 0.000 1.185 67 F CB -1.026 37.940 39.000 -0.056 0.000 0.961 67 F HN 0.301 nan 8.300 nan 0.000 0.485 68 E N -0.050 120.013 120.200 -0.229 0.000 2.236 68 E HA -0.301 4.049 4.350 -0.000 0.000 0.205 68 E C 2.258 178.703 176.600 -0.257 0.000 1.028 68 E CA 1.662 57.868 56.400 -0.322 0.000 0.827 68 E CB -0.268 29.351 29.700 -0.135 0.000 0.735 68 E HN 0.511 nan 8.360 nan 0.000 0.470 69 R N 0.456 120.853 120.500 -0.172 0.000 2.072 69 R HA -0.035 4.305 4.340 -0.000 0.000 0.221 69 R C 2.575 178.793 176.300 -0.136 0.000 1.166 69 R CA 1.266 57.288 56.100 -0.131 0.000 0.917 69 R CB -0.593 29.646 30.300 -0.101 0.000 0.815 69 R HN 0.126 nan 8.270 nan 0.000 0.444 70 I N 1.376 121.883 120.570 -0.106 0.000 2.227 70 I HA -0.372 3.798 4.170 -0.000 0.000 0.250 70 I C 2.616 178.663 176.117 -0.117 0.000 1.087 70 I CA 1.566 62.821 61.300 -0.076 0.000 1.352 70 I CB -0.690 37.297 38.000 -0.021 0.000 1.043 70 I HN 0.340 nan 8.210 nan 0.000 0.425 71 A N 1.237 123.911 122.820 -0.244 0.000 1.825 71 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 71 A C 2.520 179.976 177.584 -0.214 0.000 1.206 71 A CA 1.841 53.694 52.037 -0.306 0.000 0.609 71 A CB -1.549 17.028 19.000 -0.704 0.000 0.851 71 A HN 0.419 nan 8.150 nan 0.000 0.445 72 G N -0.433 108.229 108.800 -0.230 0.000 2.476 72 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 72 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 72 G C 1.425 176.241 174.900 -0.140 0.000 1.164 72 G CA 1.619 46.610 45.100 -0.181 0.000 0.768 72 G HN 0.555 nan 8.290 nan 0.000 0.560 73 E N 1.044 121.180 120.200 -0.108 0.000 2.219 73 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 73 E C 2.522 179.094 176.600 -0.047 0.000 0.998 73 E CA 1.538 57.902 56.400 -0.060 0.000 0.818 73 E CB -0.528 29.150 29.700 -0.036 0.000 0.741 73 E HN 0.361 nan 8.360 nan 0.000 0.477 74 A N -0.648 122.134 122.820 -0.062 0.000 1.975 74 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 74 A C 2.341 179.905 177.584 -0.033 0.000 1.170 74 A CA 1.254 53.270 52.037 -0.034 0.000 0.656 74 A CB -0.605 18.375 19.000 -0.033 0.000 0.821 74 A HN 0.285 nan 8.150 nan 0.000 0.449 75 S N -0.316 115.342 115.700 -0.070 0.000 2.345 75 S HA -0.161 4.309 4.470 -0.000 0.000 0.220 75 S C 2.220 176.789 174.600 -0.051 0.000 1.031 75 S CA 1.376 59.550 58.200 -0.043 0.000 0.996 75 S CB -0.313 62.803 63.200 -0.140 0.000 0.882 75 S HN 0.605 nan 8.310 nan 0.000 0.445 76 R N 0.427 120.799 120.500 -0.213 0.000 2.080 76 R HA -0.046 4.294 4.340 -0.000 0.000 0.236 76 R C 2.427 178.466 176.300 -0.435 0.000 1.137 76 R CA 1.675 57.483 56.100 -0.487 0.000 0.943 76 R CB -0.806 29.174 30.300 -0.533 0.000 0.846 76 R HN 0.392 nan 8.270 nan 0.000 0.431 77 L N 0.347 121.510 121.223 -0.100 0.000 2.034 77 L HA -0.321 4.019 4.340 -0.000 0.000 0.217 77 L C 2.673 179.583 176.870 0.066 0.000 1.077 77 L CA 1.675 56.575 54.840 0.099 0.000 0.769 77 L CB -0.584 41.521 42.059 0.077 0.000 0.890 77 L HN 0.336 nan 8.230 nan 0.000 0.435 78 A N -0.750 122.087 122.820 0.029 0.000 1.865 78 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 78 A C 1.865 179.426 177.584 -0.039 0.000 1.191 78 A CA 2.034 54.076 52.037 0.009 0.000 0.623 78 A CB -0.949 18.066 19.000 0.025 0.000 0.826 78 A HN 0.551 nan 8.150 nan 0.000 0.444 79 H N -2.587 116.403 119.070 -0.135 0.000 2.556 79 H HA 0.069 4.625 4.556 0.000 0.000 0.268 79 H C 1.167 176.461 175.328 -0.056 0.000 0.996 79 H CA 0.807 56.783 56.048 -0.120 0.000 1.157 79 H CB -0.154 29.506 29.762 -0.170 0.000 1.355 79 H HN 0.597 nan 8.280 nan 0.000 0.597 80 Y N 0.073 120.422 120.300 0.082 0.000 2.420 80 Y HA 0.022 4.572 4.550 -0.000 0.000 0.292 80 Y C 1.433 177.342 175.900 0.016 0.000 1.119 80 Y CA 0.495 58.619 58.100 0.041 0.000 1.229 80 Y CB 0.207 38.683 38.460 0.027 0.000 1.026 80 Y HN 0.252 nan 8.280 nan 0.000 0.554 81 N N -0.005 118.788 118.700 0.155 0.000 2.230 81 N HA 0.021 4.761 4.740 -0.000 0.000 0.202 81 N C 0.349 175.874 175.510 0.026 0.000 1.119 81 N CA 0.286 53.381 53.050 0.075 0.000 0.851 81 N CB 0.541 39.061 38.487 0.055 0.000 0.990 81 N HN 0.028 nan 8.380 nan 0.000 0.497 82 K N -0.611 119.793 120.400 0.007 0.000 3.610 82 K HA -0.147 4.173 4.320 -0.000 0.000 0.283 82 K C -0.284 176.270 176.600 -0.077 0.000 1.210 82 K CA 0.799 57.067 56.287 -0.031 0.000 1.026 82 K CB -0.912 31.583 32.500 -0.008 0.000 1.295 82 K HN 0.169 nan 8.250 nan 0.000 0.468 83 R N 0.452 120.908 120.500 -0.074 0.000 2.679 83 R HA 0.156 4.496 4.340 -0.000 0.000 0.268 83 R C 0.590 176.791 176.300 -0.165 0.000 1.044 83 R CA 0.432 56.480 56.100 -0.086 0.000 1.105 83 R CB 0.090 30.357 30.300 -0.056 0.000 0.989 83 R HN 0.117 nan 8.270 nan 0.000 0.447 84 S N -0.038 115.583 115.700 -0.132 0.000 2.572 84 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 84 S C -0.237 174.295 174.600 -0.113 0.000 0.963 84 S CA -0.179 57.926 58.200 -0.159 0.000 0.939 84 S CB 0.487 63.628 63.200 -0.099 0.000 0.804 84 S HN 0.581 nan 8.310 nan 0.000 0.480 85 T N 1.825 116.326 114.554 -0.088 0.000 2.971 85 T HA 0.456 4.806 4.350 -0.000 0.000 0.304 85 T C -0.350 174.332 174.700 -0.029 0.000 1.038 85 T CA -0.480 61.593 62.100 -0.045 0.000 1.007 85 T CB 1.498 70.350 68.868 -0.027 0.000 1.055 85 T HN 0.084 nan 8.240 nan 0.000 0.451 86 I N 3.114 123.678 120.570 -0.010 0.000 2.575 86 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 86 I C 1.145 177.262 176.117 0.000 0.000 1.085 86 I CA -0.042 61.258 61.300 0.001 0.000 1.403 86 I CB 1.261 39.269 38.000 0.012 0.000 1.409 86 I HN 0.779 nan 8.210 nan 0.000 0.557 87 T N 0.488 115.043 114.554 0.001 0.000 2.742 87 T HA 0.236 4.586 4.350 -0.000 0.000 0.282 87 T C 0.992 175.692 174.700 -0.000 0.000 1.025 87 T CA 0.026 62.126 62.100 -0.000 0.000 1.020 87 T CB 1.314 70.182 68.868 0.001 0.000 1.317 87 T HN 0.591 nan 8.240 nan 0.000 0.538 88 S N 0.169 115.867 115.700 -0.004 0.000 2.382 88 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 88 S C 2.060 176.662 174.600 0.003 0.000 1.027 88 S CA 0.921 59.118 58.200 -0.005 0.000 0.991 88 S CB -0.750 62.446 63.200 -0.007 0.000 0.823 88 S HN 0.765 nan 8.310 nan 0.000 0.469 89 R N 1.324 121.828 120.500 0.005 0.000 2.113 89 R HA -0.177 4.163 4.340 -0.000 0.000 0.231 89 R C 2.344 178.651 176.300 0.011 0.000 1.129 89 R CA 2.071 58.177 56.100 0.009 0.000 0.915 89 R CB -0.468 29.838 30.300 0.009 0.000 0.837 89 R HN 0.348 nan 8.270 nan 0.000 0.430 90 E N 0.444 120.651 120.200 0.012 0.000 2.082 90 E HA -0.251 4.099 4.350 -0.000 0.000 0.215 90 E C 1.862 178.469 176.600 0.012 0.000 1.048 90 E CA 1.880 58.289 56.400 0.015 0.000 0.869 90 E CB -0.423 29.284 29.700 0.012 0.000 0.773 90 E HN 0.352 nan 8.360 nan 0.000 0.466 91 I N 0.787 121.363 120.570 0.009 0.000 2.290 91 I HA -0.336 3.834 4.170 -0.000 0.000 0.253 91 I C 2.404 178.527 176.117 0.010 0.000 1.112 91 I CA 1.634 62.941 61.300 0.010 0.000 1.377 91 I CB -1.021 36.986 38.000 0.013 0.000 1.060 91 I HN 0.313 nan 8.210 nan 0.000 0.428 92 Q N 0.821 120.627 119.800 0.010 0.000 1.984 92 Q HA -0.142 4.198 4.340 -0.000 0.000 0.196 92 Q C 1.905 177.912 176.000 0.010 0.000 0.975 92 Q CA 2.268 58.076 55.803 0.010 0.000 0.827 92 Q CB 0.009 28.753 28.738 0.009 0.000 0.894 92 Q HN 0.538 nan 8.270 nan 0.000 0.438 93 T N -0.349 114.213 114.554 0.013 0.000 3.118 93 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 93 T C 1.155 175.867 174.700 0.019 0.000 1.166 93 T CA 0.769 62.879 62.100 0.017 0.000 1.073 93 T CB -0.067 68.814 68.868 0.023 0.000 0.884 93 T HN 0.359 nan 8.240 nan 0.000 0.550 94 A N 0.033 122.862 122.820 0.014 0.000 2.070 94 A HA 0.468 4.788 4.320 -0.000 0.000 0.202 94 A C 2.228 179.814 177.584 0.003 0.000 1.277 94 A CA -0.029 52.014 52.037 0.009 0.000 0.872 94 A CB -0.212 18.788 19.000 0.000 0.000 0.933 94 A HN 0.324 nan 8.150 nan 0.000 0.475 95 V N 0.252 120.169 119.914 0.006 0.000 2.323 95 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 95 V C 2.569 178.667 176.094 0.008 0.000 1.041 95 V CA 2.178 64.482 62.300 0.007 0.000 1.025 95 V CB -0.509 31.321 31.823 0.011 0.000 0.656 95 V HN 0.643 nan 8.190 nan 0.000 0.451 96 R N -0.505 119.999 120.500 0.007 0.000 2.105 96 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 96 R C 2.225 178.528 176.300 0.005 0.000 1.135 96 R CA 1.593 57.695 56.100 0.005 0.000 0.967 96 R CB -0.237 30.064 30.300 0.003 0.000 0.861 96 R HN 0.449 nan 8.270 nan 0.000 0.442 97 L N 0.191 121.418 121.223 0.007 0.000 2.141 97 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 97 L C 1.752 178.625 176.870 0.006 0.000 1.094 97 L CA 0.696 55.541 54.840 0.009 0.000 0.763 97 L CB -0.107 41.961 42.059 0.015 0.000 0.908 97 L HN 0.236 nan 8.230 nan 0.000 0.437 98 L N -1.151 120.073 121.223 0.003 0.000 2.185 98 L HA 0.085 4.425 4.340 -0.000 0.000 0.198 98 L C 0.865 177.739 176.870 0.006 0.000 1.079 98 L CA 0.870 55.709 54.840 -0.001 0.000 0.780 98 L CB -0.394 41.657 42.059 -0.012 0.000 0.955 98 L HN -0.022 nan 8.230 nan 0.000 0.462 99 L N 0.860 122.090 121.223 0.012 0.000 2.380 99 L HA 0.228 4.568 4.340 -0.000 0.000 0.273 99 L C -2.028 174.857 176.870 0.024 0.000 1.138 99 L CA -1.833 53.022 54.840 0.025 0.000 0.832 99 L CB -0.223 41.857 42.059 0.036 0.000 1.124 99 L HN -0.067 nan 8.230 nan 0.000 0.454 100 P HA 0.017 nan 4.420 nan 0.000 0.268 100 P C 0.908 178.221 177.300 0.021 0.000 1.205 100 P CA 0.480 63.595 63.100 0.026 0.000 0.771 100 P CB 0.987 32.707 31.700 0.033 0.000 0.858 101 G N 3.107 111.913 108.800 0.011 0.000 3.465 101 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.274 101 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.274 101 G C 1.414 176.306 174.900 -0.014 0.000 0.930 101 G CA 1.632 46.731 45.100 -0.001 0.000 0.808 101 G HN 0.554 nan 8.290 nan 0.000 1.233 102 E N -0.224 119.973 120.200 -0.005 0.000 2.112 102 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 102 E C 2.435 179.047 176.600 0.020 0.000 0.979 102 E CA 0.872 57.252 56.400 -0.034 0.000 0.814 102 E CB -0.380 29.331 29.700 0.020 0.000 0.762 102 E HN 0.365 nan 8.360 nan 0.000 0.460 103 L N -0.103 121.170 121.223 0.083 0.000 2.549 103 L HA 0.025 4.364 4.340 -0.000 0.000 0.230 103 L C 1.695 178.617 176.870 0.087 0.000 1.162 103 L CA 1.606 56.521 54.840 0.125 0.000 0.834 103 L CB -0.523 41.593 42.059 0.096 0.000 0.947 103 L HN 0.216 nan 8.230 nan 0.000 0.452 104 A N -1.113 121.726 122.820 0.031 0.000 1.956 104 A HA -0.053 4.267 4.320 -0.000 0.000 0.212 104 A C 2.347 179.921 177.584 -0.016 0.000 1.188 104 A CA 0.842 52.886 52.037 0.013 0.000 0.675 104 A CB -0.321 18.680 19.000 0.001 0.000 0.845 104 A HN 0.402 nan 8.150 nan 0.000 0.455 105 K N -0.630 119.717 120.400 -0.088 0.000 2.002 105 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 105 K C 1.916 178.445 176.600 -0.119 0.000 1.048 105 K CA 1.652 57.851 56.287 -0.147 0.000 0.930 105 K CB -0.419 31.924 32.500 -0.263 0.000 0.714 105 K HN 0.560 nan 8.250 nan 0.000 0.438 106 H N 0.349 119.427 119.070 0.013 0.000 2.319 106 H HA -0.093 4.463 4.556 0.000 0.000 0.299 106 H C 2.162 177.499 175.328 0.014 0.000 1.092 106 H CA 1.447 57.502 56.048 0.013 0.000 1.302 106 H CB -0.515 29.255 29.762 0.014 0.000 1.373 106 H HN 0.418 nan 8.280 nan 0.000 0.497 107 A N 1.077 123.981 122.820 0.140 0.000 1.852 107 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 107 A C 2.859 180.475 177.584 0.054 0.000 1.215 107 A CA 2.609 54.697 52.037 0.084 0.000 0.641 107 A CB -1.173 17.866 19.000 0.065 0.000 0.838 107 A HN 0.223 nan 8.150 nan 0.000 0.450 108 V N -0.030 119.903 119.914 0.032 0.000 2.370 108 V HA -0.282 3.838 4.120 -0.000 0.000 0.252 108 V C 2.656 178.766 176.094 0.026 0.000 1.068 108 V CA 2.410 64.722 62.300 0.020 0.000 1.061 108 V CB -1.293 30.533 31.823 0.004 0.000 0.656 108 V HN 0.688 nan 8.190 nan 0.000 0.455 109 S N -0.435 115.288 115.700 0.039 0.000 2.472 109 S HA -0.240 4.230 4.470 -0.000 0.000 0.213 109 S C 2.017 176.644 174.600 0.044 0.000 1.064 109 S CA 1.716 59.944 58.200 0.047 0.000 1.144 109 S CB -0.425 62.823 63.200 0.079 0.000 1.085 109 S HN 0.672 nan 8.310 nan 0.000 0.405 110 E N 0.411 120.643 120.200 0.053 0.000 2.149 110 E HA -0.244 4.106 4.350 -0.000 0.000 0.215 110 E C 2.033 178.651 176.600 0.030 0.000 1.055 110 E CA 1.465 57.889 56.400 0.040 0.000 0.870 110 E CB -1.245 28.478 29.700 0.038 0.000 0.764 110 E HN 0.669 nan 8.360 nan 0.000 0.463 111 G N 0.935 109.752 108.800 0.028 0.000 2.679 111 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.217 111 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.217 111 G C 1.653 176.564 174.900 0.018 0.000 1.267 111 G CA 2.240 47.350 45.100 0.017 0.000 0.799 111 G HN 0.272 nan 8.290 nan 0.000 0.606 112 T N 0.707 115.274 114.554 0.021 0.000 2.620 112 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 112 T C 2.215 176.933 174.700 0.030 0.000 1.044 112 T CA 1.748 63.862 62.100 0.023 0.000 1.161 112 T CB -0.262 68.619 68.868 0.022 0.000 0.862 112 T HN 0.238 nan 8.240 nan 0.000 0.438 113 K N 0.709 121.128 120.400 0.032 0.000 1.971 113 K HA -0.168 4.152 4.320 -0.000 0.000 0.221 113 K C 2.662 179.289 176.600 0.044 0.000 1.050 113 K CA 1.547 57.856 56.287 0.036 0.000 0.967 113 K CB -0.792 31.728 32.500 0.033 0.000 0.733 113 K HN 0.305 nan 8.250 nan 0.000 0.445 114 A N 0.891 123.734 122.820 0.039 0.000 1.935 114 A HA -0.267 4.053 4.320 -0.000 0.000 0.224 114 A C 2.421 180.045 177.584 0.067 0.000 1.324 114 A CA 2.727 54.791 52.037 0.045 0.000 0.686 114 A CB -1.203 17.809 19.000 0.021 0.000 0.837 114 A HN 0.237 nan 8.150 nan 0.000 0.481 115 V N -1.425 118.516 119.914 0.045 0.000 2.216 115 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 115 V C 2.638 178.803 176.094 0.117 0.000 1.044 115 V CA 2.550 64.886 62.300 0.061 0.000 0.995 115 V CB -1.195 30.642 31.823 0.022 0.000 0.633 115 V HN 0.643 nan 8.190 nan 0.000 0.446 116 T N -1.004 113.597 114.554 0.077 0.000 2.848 116 T HA -0.284 4.066 4.350 -0.000 0.000 0.269 116 T C 1.870 176.614 174.700 0.075 0.000 1.081 116 T CA 2.060 64.203 62.100 0.071 0.000 1.125 116 T CB -0.258 68.637 68.868 0.045 0.000 0.848 116 T HN 0.503 nan 8.240 nan 0.000 0.503 117 K N -1.052 119.401 120.400 0.088 0.000 2.211 117 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 117 K C 1.996 178.649 176.600 0.089 0.000 1.052 117 K CA 0.425 56.755 56.287 0.072 0.000 0.973 117 K CB -0.211 32.328 32.500 0.065 0.000 0.766 117 K HN 0.408 nan 8.250 nan 0.000 0.466 118 Y N 2.058 122.363 120.300 0.009 0.000 2.114 118 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 118 Y C 2.111 178.015 175.900 0.008 0.000 1.143 118 Y CA 2.389 60.495 58.100 0.009 0.000 1.135 118 Y CB -0.596 37.869 38.460 0.009 0.000 0.980 118 Y HN 0.033 nan 8.280 nan 0.000 0.499 119 T N -0.372 114.252 114.554 0.117 0.000 2.570 119 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 119 T C 0.955 175.617 174.700 -0.062 0.000 1.071 119 T CA 1.819 63.936 62.100 0.029 0.000 1.172 119 T CB -0.605 68.304 68.868 0.069 0.000 0.864 119 T HN 0.203 nan 8.240 nan 0.000 0.421 120 S N 1.435 117.116 115.700 -0.033 0.000 2.955 120 S HA 0.619 5.089 4.470 -0.000 0.000 0.294 120 S C -0.057 174.507 174.600 -0.061 0.000 1.198 120 S CA -0.368 57.807 58.200 -0.042 0.000 1.008 120 S CB 0.448 63.639 63.200 -0.016 0.000 1.279 120 S HN 0.607 nan 8.310 nan 0.000 0.508 121 A N 2.867 125.625 122.820 -0.103 0.000 2.100 121 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 121 A C -0.125 177.377 177.584 -0.137 0.000 1.447 121 A CA -0.851 51.123 52.037 -0.104 0.000 1.397 121 A CB -0.292 18.647 19.000 -0.102 0.000 1.118 121 A HN 0.476 nan 8.150 nan 0.000 0.764 122 K N 0.000 120.340 120.400 -0.100 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 122 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543