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 3kxb_1_D DATA FIRST_RESID 37 DATA SEQUENCE YVYKVLKQVH PDTGISSKAM SIMNSFVNDV FERIAGEASR LAHYNKRSTI DATA SEQUENCE TSREIQTAVR LLLPGELAKH AVSEGTKAVT KYTSAK 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 37 Y HA 0.000 nan 4.550 nan 0.000 0.201 37 Y C 0.000 175.950 175.900 0.083 0.000 1.272 37 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 37 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 38 V N 0.428 120.482 119.914 0.233 0.000 2.427 38 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 38 V C 1.871 178.039 176.094 0.123 0.000 1.051 38 V CA 2.459 64.861 62.300 0.170 0.000 1.048 38 V CB -0.569 31.353 31.823 0.165 0.000 0.666 38 V HN 0.482 nan 8.190 nan 0.000 0.456 39 Y N 0.980 121.305 120.300 0.043 0.000 2.224 39 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 39 Y C 2.480 178.398 175.900 0.029 0.000 1.146 39 Y CA 1.711 59.825 58.100 0.023 0.000 1.182 39 Y CB -0.077 38.377 38.460 -0.009 0.000 0.983 39 Y HN 0.187 nan 8.280 nan 0.000 0.524 40 K N -0.934 119.538 120.400 0.120 0.000 2.026 40 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 40 K C 1.948 178.556 176.600 0.013 0.000 1.048 40 K CA 1.704 58.036 56.287 0.074 0.000 0.929 40 K CB -0.475 32.089 32.500 0.107 0.000 0.713 40 K HN 0.134 nan 8.250 nan 0.000 0.439 41 V N 1.816 121.749 119.914 0.033 0.000 2.407 41 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 41 V C 2.189 178.259 176.094 -0.040 0.000 1.055 41 V CA 1.331 63.639 62.300 0.013 0.000 1.049 41 V CB -0.441 31.411 31.823 0.049 0.000 0.662 41 V HN 0.264 nan 8.190 nan 0.000 0.455 42 L N 0.414 121.583 121.223 -0.091 0.000 1.989 42 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 42 L C 2.409 179.192 176.870 -0.144 0.000 1.071 42 L CA 2.032 56.791 54.840 -0.136 0.000 0.749 42 L CB -0.842 41.049 42.059 -0.280 0.000 0.890 42 L HN 0.122 nan 8.230 nan 0.000 0.431 43 K N -0.125 120.149 120.400 -0.209 0.000 2.152 43 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 43 K C 2.112 178.672 176.600 -0.065 0.000 1.048 43 K CA 1.521 57.731 56.287 -0.128 0.000 0.933 43 K CB -0.425 32.017 32.500 -0.097 0.000 0.721 43 K HN 0.622 nan 8.250 nan 0.000 0.447 44 Q N 0.167 119.931 119.800 -0.060 0.000 2.123 44 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 44 Q C 2.051 177.997 176.000 -0.090 0.000 0.966 44 Q CA 1.524 57.296 55.803 -0.052 0.000 0.845 44 Q CB 0.023 28.741 28.738 -0.033 0.000 0.907 44 Q HN 0.295 nan 8.270 nan 0.000 0.439 45 V N -3.321 116.513 119.914 -0.132 0.000 2.992 45 V HA 0.056 4.176 4.120 -0.000 0.000 0.250 45 V C 0.488 176.285 176.094 -0.495 0.000 1.090 45 V CA 0.741 62.868 62.300 -0.287 0.000 1.101 45 V CB 0.156 31.806 31.823 -0.288 0.000 0.743 45 V HN 0.248 nan 8.190 nan 0.000 0.468 46 H N 0.099 119.139 119.070 -0.051 0.000 2.596 46 H HA 0.353 4.909 4.556 -0.000 0.000 0.240 46 H C -2.446 172.845 175.328 -0.061 0.000 1.406 46 H CA -1.464 54.555 56.048 -0.049 0.000 1.504 46 H CB 1.505 31.236 29.762 -0.052 0.000 1.688 46 H HN 0.224 nan 8.280 nan 0.000 0.546 47 P HA -0.130 nan 4.420 nan 0.000 0.217 47 P C 0.584 177.897 177.300 0.022 0.000 1.148 47 P CA 1.349 64.457 63.100 0.013 0.000 0.828 47 P CB 0.463 32.171 31.700 0.013 0.000 0.783 48 D N -1.375 119.049 120.400 0.040 0.000 2.738 48 D HA 0.138 4.778 4.640 -0.000 0.000 0.246 48 D C -0.214 176.095 176.300 0.015 0.000 1.270 48 D CA 0.376 54.393 54.000 0.028 0.000 0.833 48 D CB -0.116 40.700 40.800 0.027 0.000 1.040 48 D HN 0.051 nan 8.370 nan 0.000 0.487 49 T N -0.561 113.997 114.554 0.006 0.000 2.886 49 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 49 T C 0.516 175.202 174.700 -0.022 0.000 1.012 49 T CA -0.744 61.343 62.100 -0.022 0.000 0.982 49 T CB 2.386 71.215 68.868 -0.064 0.000 1.018 49 T HN 0.065 nan 8.240 nan 0.000 0.451 50 G N 1.055 109.866 108.800 0.019 0.000 2.606 50 G HA2 0.825 4.785 3.960 -0.000 0.000 0.262 50 G HA3 0.825 4.785 3.960 -0.000 0.000 0.262 50 G C -1.095 173.844 174.900 0.065 0.000 1.394 50 G CA -0.653 44.499 45.100 0.087 0.000 1.044 50 G HN 0.801 nan 8.290 nan 0.000 0.553 51 I N 0.109 120.759 120.570 0.134 0.000 2.667 51 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 51 I C 0.318 176.491 176.117 0.093 0.000 1.267 51 I CA -0.663 60.694 61.300 0.094 0.000 1.055 51 I CB 1.651 39.711 38.000 0.099 0.000 1.294 51 I HN 0.740 nan 8.210 nan 0.000 0.429 52 S N 4.057 119.789 115.700 0.052 0.000 2.572 52 S HA 0.037 4.507 4.470 -0.000 0.000 0.267 52 S C 1.351 175.976 174.600 0.042 0.000 1.361 52 S CA 0.257 58.481 58.200 0.039 0.000 1.009 52 S CB 1.346 64.559 63.200 0.023 0.000 0.888 52 S HN 0.846 nan 8.310 nan 0.000 0.553 53 S N 1.722 117.439 115.700 0.029 0.000 2.402 53 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 53 S C 1.541 176.157 174.600 0.027 0.000 1.021 53 S CA 0.758 58.974 58.200 0.026 0.000 0.974 53 S CB -0.523 62.684 63.200 0.012 0.000 0.800 53 S HN 0.780 nan 8.310 nan 0.000 0.484 54 K N 1.604 122.018 120.400 0.023 0.000 2.057 54 K HA 0.136 4.455 4.320 -0.000 0.000 0.206 54 K C 2.589 179.205 176.600 0.026 0.000 1.050 54 K CA 1.106 57.406 56.287 0.021 0.000 0.935 54 K CB -0.519 31.990 32.500 0.015 0.000 0.715 54 K HN 0.480 nan 8.250 nan 0.000 0.439 55 A N 1.356 124.192 122.820 0.027 0.000 1.933 55 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 55 A C 2.125 179.735 177.584 0.044 0.000 1.175 55 A CA 1.452 53.505 52.037 0.027 0.000 0.628 55 A CB -0.382 18.630 19.000 0.021 0.000 0.814 55 A HN 0.230 nan 8.150 nan 0.000 0.444 56 M N -0.054 119.580 119.600 0.057 0.000 2.159 56 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 56 M C 2.229 178.570 176.300 0.069 0.000 1.063 56 M CA 2.138 57.483 55.300 0.075 0.000 1.110 56 M CB -0.693 31.955 32.600 0.080 0.000 1.374 56 M HN 0.365 nan 8.290 nan 0.000 0.411 57 S N -0.219 115.513 115.700 0.053 0.000 2.382 57 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 57 S C 1.922 176.558 174.600 0.061 0.000 1.027 57 S CA 1.470 59.700 58.200 0.049 0.000 0.991 57 S CB -0.490 62.731 63.200 0.035 0.000 0.823 57 S HN 0.600 nan 8.310 nan 0.000 0.469 58 I N 1.187 121.791 120.570 0.057 0.000 2.252 58 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 58 I C 2.414 178.596 176.117 0.109 0.000 1.102 58 I CA 0.992 62.331 61.300 0.065 0.000 1.385 58 I CB -0.279 37.741 38.000 0.033 0.000 1.064 58 I HN 0.345 nan 8.210 nan 0.000 0.414 59 M N 0.017 119.682 119.600 0.108 0.000 2.213 59 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 59 M C 1.968 178.394 176.300 0.210 0.000 1.062 59 M CA 1.569 56.975 55.300 0.177 0.000 1.105 59 M CB -1.635 31.050 32.600 0.142 0.000 1.385 59 M HN 0.247 nan 8.290 nan 0.000 0.417 60 N N 0.283 119.066 118.700 0.138 0.000 2.216 60 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 60 N C 1.612 177.180 175.510 0.096 0.000 1.017 60 N CA 1.440 54.554 53.050 0.105 0.000 0.861 60 N CB 0.052 38.583 38.487 0.073 0.000 0.986 60 N HN 0.149 nan 8.380 nan 0.000 0.428 61 S N -0.344 115.422 115.700 0.110 0.000 2.368 61 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 61 S C 1.557 176.245 174.600 0.148 0.000 1.030 61 S CA 0.814 59.076 58.200 0.103 0.000 0.999 61 S CB -0.489 62.770 63.200 0.099 0.000 0.844 61 S HN 0.482 nan 8.310 nan 0.000 0.459 62 F N 2.652 122.623 119.950 0.034 0.000 2.102 62 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 62 F C 2.098 177.928 175.800 0.050 0.000 1.105 62 F CA 1.115 59.138 58.000 0.039 0.000 1.239 62 F CB -0.749 38.273 39.000 0.036 0.000 0.991 62 F HN -0.027 nan 8.300 nan 0.000 0.474 63 V N 1.134 120.979 119.914 -0.114 0.000 2.343 63 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 63 V C 2.306 178.331 176.094 -0.115 0.000 1.051 63 V CA 2.145 64.316 62.300 -0.215 0.000 1.036 63 V CB -0.916 30.884 31.823 -0.039 0.000 0.654 63 V HN 0.389 nan 8.190 nan 0.000 0.451 64 N N 0.175 118.846 118.700 -0.048 0.000 2.142 64 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 64 N C 1.710 177.241 175.510 0.034 0.000 1.023 64 N CA 1.737 54.774 53.050 -0.022 0.000 0.852 64 N CB -0.404 38.066 38.487 -0.028 0.000 0.998 64 N HN 0.550 nan 8.380 nan 0.000 0.424 65 D N 0.785 121.185 120.400 -0.000 0.000 2.084 65 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 65 D C 1.941 178.223 176.300 -0.028 0.000 0.990 65 D CA 0.692 54.698 54.000 0.010 0.000 0.826 65 D CB -0.074 40.748 40.800 0.038 0.000 0.971 65 D HN -0.067 nan 8.370 nan 0.000 0.453 66 V N 0.375 120.197 119.914 -0.153 0.000 2.343 66 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 66 V C 2.260 178.309 176.094 -0.074 0.000 1.051 66 V CA 1.678 63.872 62.300 -0.176 0.000 1.036 66 V CB -0.781 30.803 31.823 -0.398 0.000 0.654 66 V HN 0.240 nan 8.190 nan 0.000 0.451 67 F N 1.442 121.293 119.950 -0.165 0.000 2.069 67 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 67 F C 2.444 178.192 175.800 -0.086 0.000 1.113 67 F CA 2.374 60.304 58.000 -0.117 0.000 1.214 67 F CB -0.219 38.718 39.000 -0.105 0.000 0.978 67 F HN 0.198 nan 8.300 nan 0.000 0.474 68 E N -0.033 120.292 120.200 0.208 0.000 2.077 68 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 68 E C 2.322 178.895 176.600 -0.045 0.000 0.989 68 E CA 1.392 57.849 56.400 0.095 0.000 0.800 68 E CB -0.240 29.536 29.700 0.128 0.000 0.746 68 E HN 0.464 nan 8.360 nan 0.000 0.452 69 R N 0.398 120.873 120.500 -0.042 0.000 2.073 69 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 69 R C 2.453 178.691 176.300 -0.102 0.000 1.134 69 R CA 1.142 57.209 56.100 -0.056 0.000 0.952 69 R CB -0.335 29.943 30.300 -0.036 0.000 0.850 69 R HN 0.214 nan 8.270 nan 0.000 0.433 70 I N 0.525 121.005 120.570 -0.151 0.000 2.179 70 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 70 I C 2.616 178.594 176.117 -0.232 0.000 1.088 70 I CA 1.250 62.441 61.300 -0.182 0.000 1.357 70 I CB -0.404 37.473 38.000 -0.205 0.000 1.051 70 I HN 0.184 nan 8.210 nan 0.000 0.409 71 A N 0.888 123.501 122.820 -0.345 0.000 1.933 71 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 71 A C 2.420 179.886 177.584 -0.197 0.000 1.175 71 A CA 1.801 53.631 52.037 -0.345 0.000 0.628 71 A CB -1.368 17.320 19.000 -0.519 0.000 0.814 71 A HN 0.465 nan 8.150 nan 0.000 0.444 72 G N -0.432 108.282 108.800 -0.144 0.000 2.421 72 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 72 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 72 G C 1.420 176.258 174.900 -0.104 0.000 1.171 72 G CA 0.945 45.991 45.100 -0.090 0.000 0.775 72 G HN 0.483 nan 8.290 nan 0.000 0.543 73 E N 0.859 120.996 120.200 -0.106 0.000 2.085 73 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 73 E C 2.954 179.469 176.600 -0.142 0.000 0.994 73 E CA 1.083 57.420 56.400 -0.105 0.000 0.801 73 E CB -0.456 29.197 29.700 -0.079 0.000 0.743 73 E HN 0.369 nan 8.360 nan 0.000 0.453 74 A N 0.949 123.678 122.820 -0.151 0.000 1.902 74 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 74 A C 2.431 179.902 177.584 -0.189 0.000 1.181 74 A CA 1.911 53.852 52.037 -0.161 0.000 0.623 74 A CB -0.675 18.224 19.000 -0.168 0.000 0.818 74 A HN 0.245 nan 8.150 nan 0.000 0.443 75 S N -0.571 115.024 115.700 -0.176 0.000 2.351 75 S HA -0.231 4.239 4.470 -0.000 0.000 0.220 75 S C 2.219 176.699 174.600 -0.200 0.000 1.035 75 S CA 1.796 59.894 58.200 -0.170 0.000 1.031 75 S CB -0.318 62.835 63.200 -0.078 0.000 0.928 75 S HN 0.623 nan 8.310 nan 0.000 0.433 76 R N 0.048 120.406 120.500 -0.237 0.000 2.081 76 R HA -0.052 4.287 4.340 -0.000 0.000 0.235 76 R C 2.314 178.090 176.300 -0.874 0.000 1.131 76 R CA 1.432 57.212 56.100 -0.532 0.000 0.960 76 R CB -0.628 29.335 30.300 -0.562 0.000 0.856 76 R HN 0.342 nan 8.270 nan 0.000 0.436 77 L N 0.856 121.767 121.223 -0.519 0.000 2.013 77 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 77 L C 2.247 178.989 176.870 -0.213 0.000 1.073 77 L CA 2.112 56.766 54.840 -0.310 0.000 0.753 77 L CB -0.784 41.181 42.059 -0.157 0.000 0.890 77 L HN 0.184 nan 8.230 nan 0.000 0.432 78 A N -1.669 121.008 122.820 -0.239 0.000 1.877 78 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 78 A C 2.230 179.705 177.584 -0.182 0.000 1.186 78 A CA 1.728 53.635 52.037 -0.217 0.000 0.620 78 A CB -0.938 17.879 19.000 -0.304 0.000 0.822 78 A HN 0.646 nan 8.150 nan 0.000 0.443 79 H N -1.449 117.544 119.070 -0.128 0.000 2.353 79 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 79 H C 1.970 177.353 175.328 0.091 0.000 1.090 79 H CA 1.764 57.787 56.048 -0.042 0.000 1.327 79 H CB -0.593 29.133 29.762 -0.060 0.000 1.383 79 H HN 0.780 nan 8.280 nan 0.000 0.508 80 Y N 0.619 120.983 120.300 0.107 0.000 2.315 80 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 80 Y C 1.663 177.583 175.900 0.033 0.000 1.154 80 Y CA 0.289 58.422 58.100 0.055 0.000 1.229 80 Y CB 0.109 38.588 38.460 0.032 0.000 0.980 80 Y HN 0.194 nan 8.280 nan 0.000 0.540 81 N N 0.303 119.101 118.700 0.164 0.000 2.251 81 N HA 0.030 4.770 4.740 -0.000 0.000 0.217 81 N C -0.379 175.164 175.510 0.055 0.000 1.124 81 N CA 0.190 53.292 53.050 0.086 0.000 0.843 81 N CB 0.288 38.803 38.487 0.048 0.000 1.024 81 N HN 0.232 nan 8.380 nan 0.000 0.501 82 K N 0.918 121.364 120.400 0.076 0.000 3.156 82 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 82 K C -0.609 176.002 176.600 0.018 0.000 0.966 82 K CA 0.657 56.980 56.287 0.060 0.000 0.719 82 K CB -0.698 31.833 32.500 0.053 0.000 1.333 82 K HN 0.140 nan 8.250 nan 0.000 0.468 83 R N 0.118 120.605 120.500 -0.021 0.000 2.494 83 R HA 0.187 4.527 4.340 -0.000 0.000 0.305 83 R C 1.064 177.304 176.300 -0.100 0.000 0.959 83 R CA -0.283 55.786 56.100 -0.052 0.000 0.864 83 R CB 1.632 31.894 30.300 -0.062 0.000 1.159 83 R HN 0.266 nan 8.270 nan 0.000 0.446 84 S N -0.547 115.110 115.700 -0.072 0.000 2.556 84 S HA 0.079 4.549 4.470 -0.000 0.000 0.216 84 S C 0.414 174.959 174.600 -0.092 0.000 0.970 84 S CA -0.125 58.025 58.200 -0.082 0.000 0.912 84 S CB 0.333 63.513 63.200 -0.033 0.000 0.790 84 S HN 0.455 nan 8.310 nan 0.000 0.504 85 T N 2.473 116.975 114.554 -0.087 0.000 2.829 85 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 85 T C -0.505 174.137 174.700 -0.095 0.000 0.999 85 T CA -0.525 61.529 62.100 -0.078 0.000 0.983 85 T CB 1.530 70.368 68.868 -0.050 0.000 0.968 85 T HN 0.193 nan 8.240 nan 0.000 0.446 86 I N 3.826 124.339 120.570 -0.096 0.000 2.312 86 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 86 I C 1.007 177.075 176.117 -0.081 0.000 1.008 86 I CA -0.436 60.801 61.300 -0.104 0.000 1.226 86 I CB 1.122 39.050 38.000 -0.120 0.000 1.371 86 I HN 0.754 nan 8.210 nan 0.000 0.468 87 T N 0.621 115.131 114.554 -0.073 0.000 2.919 87 T HA 0.212 4.562 4.350 -0.000 0.000 0.282 87 T C 1.209 175.872 174.700 -0.063 0.000 1.020 87 T CA -0.175 61.891 62.100 -0.058 0.000 0.994 87 T CB 1.548 70.391 68.868 -0.042 0.000 1.180 87 T HN 0.547 nan 8.240 nan 0.000 0.566 88 S N -0.255 115.414 115.700 -0.052 0.000 2.440 88 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 88 S C 2.005 176.577 174.600 -0.047 0.000 1.010 88 S CA 0.946 59.115 58.200 -0.053 0.000 0.972 88 S CB -0.702 62.475 63.200 -0.039 0.000 0.774 88 S HN 0.776 nan 8.310 nan 0.000 0.501 89 R N 1.353 121.829 120.500 -0.040 0.000 2.075 89 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 89 R C 2.102 178.375 176.300 -0.045 0.000 1.126 89 R CA 1.597 57.676 56.100 -0.035 0.000 0.963 89 R CB -0.128 30.156 30.300 -0.027 0.000 0.858 89 R HN 0.455 nan 8.270 nan 0.000 0.435 90 E N 0.824 120.988 120.200 -0.061 0.000 2.072 90 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 90 E C 2.062 178.613 176.600 -0.082 0.000 0.985 90 E CA 0.788 57.144 56.400 -0.074 0.000 0.801 90 E CB -0.311 29.329 29.700 -0.099 0.000 0.750 90 E HN 0.361 nan 8.360 nan 0.000 0.452 91 I N 1.512 122.028 120.570 -0.090 0.000 2.264 91 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 91 I C 2.624 178.696 176.117 -0.075 0.000 1.111 91 I CA 1.377 62.617 61.300 -0.100 0.000 1.382 91 I CB -0.983 36.954 38.000 -0.105 0.000 1.060 91 I HN 0.227 nan 8.210 nan 0.000 0.418 92 Q N 0.528 120.295 119.800 -0.056 0.000 2.046 92 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 92 Q C 2.148 178.128 176.000 -0.033 0.000 0.975 92 Q CA 2.278 58.058 55.803 -0.038 0.000 0.836 92 Q CB 0.074 28.795 28.738 -0.027 0.000 0.896 92 Q HN 0.418 nan 8.270 nan 0.000 0.428 93 T N 0.582 115.115 114.554 -0.035 0.000 2.746 93 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 93 T C 1.768 176.449 174.700 -0.032 0.000 1.039 93 T CA 1.117 63.201 62.100 -0.026 0.000 1.142 93 T CB -0.363 68.491 68.868 -0.023 0.000 0.866 93 T HN 0.464 nan 8.240 nan 0.000 0.444 94 A N 0.938 123.727 122.820 -0.052 0.000 1.940 94 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 94 A C 2.545 180.099 177.584 -0.050 0.000 1.176 94 A CA 1.327 53.327 52.037 -0.061 0.000 0.631 94 A CB -0.965 17.978 19.000 -0.094 0.000 0.814 94 A HN 0.372 nan 8.150 nan 0.000 0.446 95 V N -0.313 119.572 119.914 -0.049 0.000 2.515 95 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 95 V C 2.588 178.670 176.094 -0.020 0.000 1.058 95 V CA 2.055 64.333 62.300 -0.037 0.000 1.064 95 V CB -0.742 31.061 31.823 -0.033 0.000 0.675 95 V HN 0.520 nan 8.190 nan 0.000 0.461 96 R N -0.559 119.931 120.500 -0.017 0.000 2.115 96 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 96 R C 2.214 178.510 176.300 -0.006 0.000 1.100 96 R CA 1.061 57.155 56.100 -0.009 0.000 0.980 96 R CB -0.225 30.072 30.300 -0.006 0.000 0.875 96 R HN 0.414 nan 8.270 nan 0.000 0.445 97 L N 0.019 121.237 121.223 -0.008 0.000 2.131 97 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 97 L C 2.199 179.068 176.870 -0.002 0.000 1.087 97 L CA 0.616 55.455 54.840 -0.001 0.000 0.767 97 L CB -0.164 41.895 42.059 0.001 0.000 0.917 97 L HN 0.169 nan 8.230 nan 0.000 0.441 98 L N -0.713 120.504 121.223 -0.010 0.000 2.127 98 L HA 0.105 4.445 4.340 -0.000 0.000 0.203 98 L C 0.826 177.697 176.870 0.001 0.000 1.080 98 L CA 1.019 55.855 54.840 -0.007 0.000 0.768 98 L CB 0.184 42.230 42.059 -0.021 0.000 0.924 98 L HN -0.055 nan 8.230 nan 0.000 0.444 99 L N 0.765 121.988 121.223 -0.000 0.000 2.375 99 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 99 L C -1.937 174.935 176.870 0.002 0.000 1.107 99 L CA -2.038 52.807 54.840 0.007 0.000 0.806 99 L CB 0.056 42.120 42.059 0.008 0.000 1.146 99 L HN -0.020 nan 8.230 nan 0.000 0.447 100 P HA 0.083 nan 4.420 nan 0.000 0.272 100 P C 0.729 178.017 177.300 -0.020 0.000 1.230 100 P CA -0.157 62.940 63.100 -0.005 0.000 0.788 100 P CB 0.725 32.424 31.700 -0.001 0.000 0.949 101 G N 1.397 110.182 108.800 -0.025 0.000 2.896 101 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.225 101 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.225 101 G C 1.436 176.294 174.900 -0.070 0.000 1.265 101 G CA 1.276 46.353 45.100 -0.037 0.000 0.778 101 G HN 0.520 nan 8.290 nan 0.000 0.714 102 E N 0.307 120.445 120.200 -0.103 0.000 2.130 102 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 102 E C 2.691 179.135 176.600 -0.260 0.000 0.998 102 E CA 0.873 57.147 56.400 -0.211 0.000 0.806 102 E CB -0.432 29.139 29.700 -0.215 0.000 0.738 102 E HN 0.519 nan 8.360 nan 0.000 0.459 103 L N -0.757 120.391 121.223 -0.126 0.000 2.093 103 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 103 L C 2.355 179.213 176.870 -0.022 0.000 1.085 103 L CA 0.914 55.719 54.840 -0.059 0.000 0.755 103 L CB -0.513 41.546 42.059 0.000 0.000 0.904 103 L HN 0.181 nan 8.230 nan 0.000 0.435 104 A N 0.402 123.206 122.820 -0.027 0.000 1.845 104 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 104 A C 2.295 179.886 177.584 0.012 0.000 1.195 104 A CA 1.823 53.857 52.037 -0.005 0.000 0.616 104 A CB -0.465 18.529 19.000 -0.010 0.000 0.832 104 A HN 0.265 nan 8.150 nan 0.000 0.443 105 K N -1.072 119.325 120.400 -0.005 0.000 2.059 105 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 105 K C 1.937 178.632 176.600 0.159 0.000 1.050 105 K CA 2.150 58.466 56.287 0.047 0.000 0.927 105 K CB -0.456 32.056 32.500 0.020 0.000 0.714 105 K HN 0.778 nan 8.250 nan 0.000 0.447 106 H N -0.877 118.197 119.070 0.007 0.000 2.428 106 H HA 0.012 4.568 4.556 -0.000 0.000 0.296 106 H C 2.141 177.473 175.328 0.006 0.000 1.062 106 H CA 0.321 56.373 56.048 0.007 0.000 1.350 106 H CB 0.149 29.917 29.762 0.010 0.000 1.403 106 H HN 0.284 nan 8.280 nan 0.000 0.533 107 A N 0.816 123.714 122.820 0.129 0.000 1.873 107 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 107 A C 2.590 180.199 177.584 0.042 0.000 1.186 107 A CA 1.291 53.368 52.037 0.067 0.000 0.616 107 A CB -0.832 18.192 19.000 0.040 0.000 0.823 107 A HN 0.183 nan 8.150 nan 0.000 0.442 108 V N 0.079 120.017 119.914 0.040 0.000 2.332 108 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 108 V C 2.809 178.918 176.094 0.024 0.000 1.055 108 V CA 2.403 64.717 62.300 0.024 0.000 1.038 108 V CB -0.807 31.029 31.823 0.023 0.000 0.651 108 V HN 0.568 nan 8.190 nan 0.000 0.450 109 S N -0.766 114.957 115.700 0.039 0.000 2.368 109 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 109 S C 1.949 176.554 174.600 0.008 0.000 1.029 109 S CA 1.224 59.437 58.200 0.021 0.000 0.988 109 S CB -0.263 62.946 63.200 0.014 0.000 0.838 109 S HN 0.631 nan 8.310 nan 0.000 0.462 110 E N 0.759 120.965 120.200 0.011 0.000 2.106 110 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 110 E C 2.311 178.912 176.600 0.002 0.000 0.984 110 E CA 1.024 57.426 56.400 0.004 0.000 0.806 110 E CB -0.495 29.211 29.700 0.010 0.000 0.750 110 E HN 0.556 nan 8.360 nan 0.000 0.458 111 G N 0.963 109.763 108.800 0.001 0.000 2.404 111 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 111 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 111 G C 1.696 176.593 174.900 -0.005 0.000 1.174 111 G CA 1.302 46.397 45.100 -0.010 0.000 0.780 111 G HN 0.194 nan 8.290 nan 0.000 0.537 112 T N 0.546 115.101 114.554 0.001 0.000 2.684 112 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 112 T C 2.217 176.924 174.700 0.012 0.000 1.036 112 T CA 1.619 63.723 62.100 0.005 0.000 1.148 112 T CB -0.181 68.691 68.868 0.007 0.000 0.863 112 T HN 0.397 nan 8.240 nan 0.000 0.436 113 K N 1.037 121.443 120.400 0.010 0.000 2.097 113 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 113 K C 2.430 179.044 176.600 0.024 0.000 1.049 113 K CA 1.231 57.526 56.287 0.013 0.000 0.933 113 K CB -0.274 32.228 32.500 0.004 0.000 0.717 113 K HN 0.304 nan 8.250 nan 0.000 0.442 114 A N 0.489 123.321 122.820 0.020 0.000 1.968 114 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 114 A C 2.142 179.765 177.584 0.064 0.000 1.169 114 A CA 1.130 53.187 52.037 0.032 0.000 0.638 114 A CB -0.268 18.735 19.000 0.005 0.000 0.812 114 A HN 0.166 nan 8.150 nan 0.000 0.446 115 V N -0.482 119.460 119.914 0.046 0.000 2.379 115 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 115 V C 2.715 178.879 176.094 0.115 0.000 1.044 115 V CA 2.349 64.697 62.300 0.080 0.000 1.036 115 V CB -1.111 30.732 31.823 0.034 0.000 0.664 115 V HN 0.569 nan 8.190 nan 0.000 0.453 116 T N -0.235 114.359 114.554 0.067 0.000 2.684 116 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 116 T C 1.957 176.690 174.700 0.054 0.000 1.036 116 T CA 2.000 64.130 62.100 0.051 0.000 1.148 116 T CB -0.200 68.685 68.868 0.029 0.000 0.863 116 T HN 0.431 nan 8.240 nan 0.000 0.436 117 K N -0.176 120.261 120.400 0.062 0.000 2.026 117 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 117 K C 2.237 178.880 176.600 0.071 0.000 1.048 117 K CA 1.336 57.655 56.287 0.054 0.000 0.929 117 K CB -0.362 32.170 32.500 0.054 0.000 0.713 117 K HN 0.396 nan 8.250 nan 0.000 0.439 118 Y N 1.642 121.939 120.300 -0.005 0.000 2.207 118 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 118 Y C 1.940 177.837 175.900 -0.005 0.000 1.156 118 Y CA 2.193 60.290 58.100 -0.005 0.000 1.182 118 Y CB -0.441 38.015 38.460 -0.006 0.000 0.979 118 Y HN 0.048 nan 8.280 nan 0.000 0.521 119 T N -0.691 113.878 114.554 0.024 0.000 3.072 119 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 119 T C 1.606 176.248 174.700 -0.097 0.000 1.127 119 T CA 1.176 63.243 62.100 -0.055 0.000 1.107 119 T CB -0.406 68.490 68.868 0.047 0.000 0.910 119 T HN 0.513 nan 8.240 nan 0.000 0.513 120 S N 0.274 115.925 115.700 -0.083 0.000 2.572 120 S HA 0.585 5.055 4.470 -0.000 0.000 0.228 120 S C 0.512 175.061 174.600 -0.085 0.000 0.963 120 S CA -0.623 57.540 58.200 -0.063 0.000 0.939 120 S CB 0.178 63.360 63.200 -0.030 0.000 0.804 120 S HN 0.343 nan 8.310 nan 0.000 0.480 121 A N 1.660 124.393 122.820 -0.145 0.000 2.267 121 A HA 0.595 4.915 4.320 -0.000 0.000 0.315 121 A C 0.087 177.584 177.584 -0.145 0.000 1.297 121 A CA -0.794 51.160 52.037 -0.137 0.000 0.865 121 A CB 0.785 19.690 19.000 -0.159 0.000 1.165 121 A HN 0.462 nan 8.150 nan 0.000 0.513 122 K N 0.000 120.345 120.400 -0.092 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 122 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543