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 1aoi_1_H DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.597 176.600 -0.004 0.000 0.988 24 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 24 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 25 K N 0.574 120.972 120.400 -0.004 0.000 5.860 25 K HA -0.326 3.994 4.320 -0.000 0.000 0.293 25 K C -0.510 176.087 176.600 -0.005 0.000 0.645 25 K CA 2.428 58.712 56.287 -0.005 0.000 0.970 25 K CB -0.894 31.603 32.500 -0.006 0.000 0.789 25 K HN 0.573 nan 8.250 nan 0.000 0.882 26 R N 1.534 122.031 120.500 -0.005 0.000 1.880 26 R HA -0.168 4.172 4.340 -0.000 0.000 0.387 26 R C -1.785 174.512 176.300 -0.006 0.000 1.166 26 R CA 1.341 57.437 56.100 -0.006 0.000 0.844 26 R CB -1.083 29.214 30.300 -0.005 0.000 2.694 26 R HN 0.589 nan 8.270 nan 0.000 0.489 27 R N 2.453 122.949 120.500 -0.007 0.000 3.170 27 R HA 0.221 4.561 4.340 -0.000 0.000 0.257 27 R C -1.067 175.228 176.300 -0.008 0.000 1.139 27 R CA -0.931 55.165 56.100 -0.007 0.000 1.158 27 R CB 0.892 31.188 30.300 -0.007 0.000 1.269 27 R HN 0.411 nan 8.270 nan 0.000 0.459 28 K N 0.812 121.206 120.400 -0.009 0.000 2.378 28 K HA 0.315 4.635 4.320 -0.000 0.000 0.222 28 K C -0.028 176.564 176.600 -0.012 0.000 1.178 28 K CA 1.129 57.409 56.287 -0.011 0.000 0.827 28 K CB 0.516 33.009 32.500 -0.011 0.000 1.412 28 K HN 0.772 nan 8.250 nan 0.000 0.443 29 T N -0.211 114.336 114.554 -0.012 0.000 14.013 29 T HA -0.214 4.136 4.350 -0.000 0.000 0.419 29 T C -0.964 173.726 174.700 -0.017 0.000 1.443 29 T CA 0.856 62.948 62.100 -0.013 0.000 2.340 29 T CB -0.816 68.044 68.868 -0.013 0.000 2.763 29 T HN 0.484 nan 8.240 nan 0.000 0.336 30 R N 0.806 121.295 120.500 -0.019 0.000 1.002 30 R HA -0.054 4.286 4.340 -0.000 0.000 0.430 30 R C -1.369 174.914 176.300 -0.028 0.000 1.355 30 R CA 0.265 56.350 56.100 -0.024 0.000 1.047 30 R CB -0.298 29.987 30.300 -0.025 0.000 3.187 30 R HN 0.470 nan 8.270 nan 0.000 0.514 31 K N 3.582 123.963 120.400 -0.032 0.000 2.675 31 K HA 0.167 4.487 4.320 -0.000 0.000 0.224 31 K C -0.622 175.947 176.600 -0.050 0.000 1.003 31 K CA -0.459 55.805 56.287 -0.037 0.000 1.034 31 K CB 1.181 33.664 32.500 -0.027 0.000 1.218 31 K HN 0.430 nan 8.250 nan 0.000 0.507 32 E N 0.872 121.029 120.200 -0.072 0.000 2.404 32 E HA 0.106 4.456 4.350 -0.000 0.000 0.261 32 E C -0.150 176.377 176.600 -0.123 0.000 1.074 32 E CA 0.263 56.601 56.400 -0.102 0.000 0.917 32 E CB 1.089 30.701 29.700 -0.146 0.000 0.965 32 E HN 0.371 nan 8.360 nan 0.000 0.433 33 S N 1.334 116.957 115.700 -0.129 0.000 2.543 33 S HA 0.185 4.655 4.470 -0.000 0.000 0.274 33 S C -0.736 173.837 174.600 -0.044 0.000 1.149 33 S CA -0.676 57.469 58.200 -0.091 0.000 0.866 33 S CB 0.410 63.606 63.200 -0.007 0.000 1.111 33 S HN 0.497 nan 8.310 nan 0.000 0.457 34 Y N 2.481 122.854 120.300 0.122 0.000 2.578 34 Y HA 0.196 4.746 4.550 -0.000 0.000 0.297 34 Y C 2.406 178.446 175.900 0.233 0.000 1.176 34 Y CA 0.732 58.975 58.100 0.238 0.000 1.315 34 Y CB -0.604 37.941 38.460 0.142 0.000 1.031 34 Y HN 0.836 nan 8.280 nan 0.000 0.524 35 A N 1.351 124.302 122.820 0.219 0.000 1.896 35 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 35 A C 2.215 179.834 177.584 0.058 0.000 1.206 35 A CA 2.467 54.580 52.037 0.127 0.000 0.647 35 A CB -1.238 17.795 19.000 0.055 0.000 0.828 35 A HN 0.651 nan 8.150 nan 0.000 0.455 36 I N -4.141 116.346 120.570 -0.139 0.000 2.493 36 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 36 I C 2.203 178.182 176.117 -0.229 0.000 1.160 36 I CA 1.573 62.724 61.300 -0.249 0.000 1.445 36 I CB -0.556 37.194 38.000 -0.416 0.000 1.086 36 I HN 0.321 nan 8.210 nan 0.000 0.433 37 Y N 1.296 121.683 120.300 0.145 0.000 2.286 37 Y HA -0.011 4.539 4.550 0.000 0.000 0.293 37 Y C 2.682 178.668 175.900 0.144 0.000 1.124 37 Y CA 1.021 59.206 58.100 0.140 0.000 1.178 37 Y CB -1.058 37.496 38.460 0.157 0.000 1.010 37 Y HN -0.052 nan 8.280 nan 0.000 0.536 38 V N -0.517 119.569 119.914 0.287 0.000 2.233 38 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 38 V C 2.060 178.254 176.094 0.167 0.000 1.050 38 V CA 2.163 64.591 62.300 0.213 0.000 1.010 38 V CB -0.957 30.991 31.823 0.209 0.000 0.637 38 V HN 0.395 nan 8.190 nan 0.000 0.444 39 Y N 1.167 121.499 120.300 0.053 0.000 2.069 39 Y HA -0.338 4.212 4.550 -0.000 0.000 0.278 39 Y C 2.598 178.518 175.900 0.033 0.000 1.175 39 Y CA 2.253 60.370 58.100 0.027 0.000 1.134 39 Y CB -0.339 38.117 38.460 -0.007 0.000 0.965 39 Y HN 0.179 nan 8.280 nan 0.000 0.498 40 K N -0.821 119.674 120.400 0.158 0.000 2.089 40 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 40 K C 1.911 178.525 176.600 0.023 0.000 1.048 40 K CA 2.058 58.397 56.287 0.086 0.000 0.926 40 K CB -0.632 31.937 32.500 0.116 0.000 0.714 40 K HN 0.241 nan 8.250 nan 0.000 0.448 41 V N 1.586 121.531 119.914 0.052 0.000 2.343 41 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 41 V C 2.194 178.282 176.094 -0.010 0.000 1.051 41 V CA 1.336 63.658 62.300 0.038 0.000 1.036 41 V CB -0.500 31.368 31.823 0.076 0.000 0.654 41 V HN 0.251 nan 8.190 nan 0.000 0.451 42 L N 0.518 121.707 121.223 -0.056 0.000 2.012 42 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 42 L C 2.313 179.115 176.870 -0.114 0.000 1.073 42 L CA 1.985 56.772 54.840 -0.089 0.000 0.748 42 L CB -0.899 41.044 42.059 -0.192 0.000 0.891 42 L HN 0.146 nan 8.230 nan 0.000 0.431 43 K N -0.366 119.910 120.400 -0.206 0.000 2.442 43 K HA -0.125 4.195 4.320 -0.000 0.000 0.198 43 K C 2.068 178.626 176.600 -0.070 0.000 1.044 43 K CA 0.928 57.123 56.287 -0.154 0.000 0.948 43 K CB -0.209 32.186 32.500 -0.175 0.000 0.762 43 K HN 0.603 nan 8.250 nan 0.000 0.472 44 Q N -0.227 119.542 119.800 -0.052 0.000 2.204 44 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 44 Q C 1.923 177.882 176.000 -0.068 0.000 0.946 44 Q CA 0.557 56.337 55.803 -0.039 0.000 0.859 44 Q CB 0.481 29.209 28.738 -0.016 0.000 0.946 44 Q HN 0.016 nan 8.270 nan 0.000 0.474 45 V N -0.631 119.236 119.914 -0.078 0.000 2.331 45 V HA -0.120 4.000 4.120 -0.000 0.000 0.242 45 V C 0.148 176.015 176.094 -0.377 0.000 1.034 45 V CA 1.383 63.573 62.300 -0.184 0.000 1.027 45 V CB -0.189 31.577 31.823 -0.095 0.000 0.667 45 V HN 0.276 nan 8.190 nan 0.000 0.457 46 H N -0.554 118.487 119.070 -0.048 0.000 2.675 46 H HA 0.312 4.868 4.556 -0.000 0.000 0.258 46 H C -2.117 173.171 175.328 -0.067 0.000 1.271 46 H CA -1.553 54.466 56.048 -0.048 0.000 1.462 46 H CB 1.217 30.951 29.762 -0.047 0.000 1.467 46 H HN 0.161 nan 8.280 nan 0.000 0.501 47 P HA -0.166 nan 4.420 nan 0.000 0.219 47 P C 0.498 177.795 177.300 -0.004 0.000 1.146 47 P CA 1.238 64.329 63.100 -0.016 0.000 0.808 47 P CB 0.412 32.103 31.700 -0.015 0.000 0.779 48 D N -1.971 118.444 120.400 0.025 0.000 2.368 48 D HA 0.066 4.706 4.640 -0.000 0.000 0.218 48 D C 0.033 176.343 176.300 0.017 0.000 1.112 48 D CA 0.515 54.529 54.000 0.022 0.000 0.834 48 D CB 0.039 40.854 40.800 0.026 0.000 0.953 48 D HN 0.139 nan 8.370 nan 0.000 0.505 49 T N 0.384 114.944 114.554 0.010 0.000 2.794 49 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 49 T C 0.656 175.333 174.700 -0.038 0.000 0.987 49 T CA -0.636 61.450 62.100 -0.023 0.000 0.993 49 T CB 2.239 71.070 68.868 -0.062 0.000 0.939 49 T HN 0.003 nan 8.240 nan 0.000 0.449 50 G N 1.464 110.259 108.800 -0.008 0.000 2.583 50 G HA2 0.782 4.742 3.960 -0.000 0.000 0.280 50 G HA3 0.782 4.742 3.960 -0.000 0.000 0.280 50 G C -1.026 173.897 174.900 0.037 0.000 1.376 50 G CA -0.626 44.497 45.100 0.039 0.000 1.043 50 G HN 0.772 nan 8.290 nan 0.000 0.538 51 I N -0.644 119.982 120.570 0.093 0.000 2.685 51 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 51 I C 0.127 176.287 176.117 0.071 0.000 1.292 51 I CA -0.569 60.775 61.300 0.073 0.000 1.050 51 I CB 1.939 39.993 38.000 0.090 0.000 1.301 51 I HN 0.618 nan 8.210 nan 0.000 0.425 52 S N 3.810 119.534 115.700 0.040 0.000 2.558 52 S HA -0.009 4.461 4.470 -0.000 0.000 0.287 52 S C 1.265 175.887 174.600 0.036 0.000 1.321 52 S CA 0.927 59.145 58.200 0.030 0.000 1.048 52 S CB 1.262 64.471 63.200 0.016 0.000 0.844 52 S HN 0.769 nan 8.310 nan 0.000 0.512 53 S N 2.889 118.605 115.700 0.028 0.000 2.368 53 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 53 S C 1.749 176.367 174.600 0.029 0.000 1.029 53 S CA 1.374 59.590 58.200 0.027 0.000 0.988 53 S CB -0.296 62.913 63.200 0.015 0.000 0.838 53 S HN 0.775 nan 8.310 nan 0.000 0.462 54 K N 0.846 121.260 120.400 0.023 0.000 2.148 54 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 54 K C 2.325 178.941 176.600 0.028 0.000 1.050 54 K CA 1.004 57.305 56.287 0.023 0.000 0.942 54 K CB -0.281 32.228 32.500 0.016 0.000 0.724 54 K HN 0.382 nan 8.250 nan 0.000 0.446 55 A N 1.348 124.183 122.820 0.026 0.000 1.902 55 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 55 A C 2.142 179.753 177.584 0.044 0.000 1.181 55 A CA 1.542 53.593 52.037 0.024 0.000 0.623 55 A CB -0.399 18.611 19.000 0.017 0.000 0.818 55 A HN 0.228 nan 8.150 nan 0.000 0.443 56 M N -0.228 119.407 119.600 0.058 0.000 2.159 56 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 56 M C 2.212 178.563 176.300 0.086 0.000 1.063 56 M CA 2.004 57.354 55.300 0.082 0.000 1.110 56 M CB -0.619 32.032 32.600 0.086 0.000 1.374 56 M HN 0.345 nan 8.290 nan 0.000 0.411 57 S N -0.300 115.440 115.700 0.067 0.000 2.399 57 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 57 S C 1.835 176.485 174.600 0.082 0.000 1.022 57 S CA 1.369 59.610 58.200 0.069 0.000 0.983 57 S CB -0.447 62.782 63.200 0.049 0.000 0.803 57 S HN 0.587 nan 8.310 nan 0.000 0.480 58 I N 0.876 121.489 120.570 0.072 0.000 2.233 58 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 58 I C 2.501 178.691 176.117 0.122 0.000 1.093 58 I CA 0.858 62.203 61.300 0.076 0.000 1.380 58 I CB -0.280 37.741 38.000 0.034 0.000 1.067 58 I HN 0.310 nan 8.210 nan 0.000 0.413 59 M N 0.389 120.058 119.600 0.115 0.000 2.082 59 M HA -0.255 4.225 4.480 -0.000 0.000 0.258 59 M C 2.118 178.568 176.300 0.251 0.000 1.069 59 M CA 1.853 57.262 55.300 0.181 0.000 1.102 59 M CB -1.753 30.933 32.600 0.143 0.000 1.336 59 M HN 0.267 nan 8.290 nan 0.000 0.404 60 N N 0.403 119.221 118.700 0.197 0.000 2.018 60 N HA -0.135 4.605 4.740 -0.000 0.000 0.196 60 N C 1.570 177.190 175.510 0.183 0.000 1.043 60 N CA 2.397 55.576 53.050 0.214 0.000 0.856 60 N CB -0.194 38.409 38.487 0.193 0.000 1.042 60 N HN 0.238 nan 8.380 nan 0.000 0.423 61 S N -0.248 115.549 115.700 0.161 0.000 2.372 61 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 61 S C 1.693 176.380 174.600 0.145 0.000 1.044 61 S CA 1.335 59.617 58.200 0.136 0.000 1.050 61 S CB -0.788 62.485 63.200 0.122 0.000 0.901 61 S HN 0.506 nan 8.310 nan 0.000 0.447 62 F N 2.781 122.746 119.950 0.024 0.000 2.065 62 F HA -0.181 4.346 4.527 0.000 0.000 0.298 62 F C 2.162 177.948 175.800 -0.023 0.000 1.112 62 F CA 1.286 59.289 58.000 0.004 0.000 1.212 62 F CB -0.804 38.197 39.000 0.001 0.000 0.975 62 F HN -0.001 nan 8.300 nan 0.000 0.476 63 V N 1.192 120.929 119.914 -0.295 0.000 2.407 63 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 63 V C 2.316 178.180 176.094 -0.383 0.000 1.055 63 V CA 2.082 64.062 62.300 -0.532 0.000 1.049 63 V CB -0.930 30.541 31.823 -0.587 0.000 0.662 63 V HN 0.401 nan 8.190 nan 0.000 0.455 64 N N 0.316 118.930 118.700 -0.142 0.000 2.084 64 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 64 N C 1.704 177.232 175.510 0.032 0.000 1.030 64 N CA 1.896 54.964 53.050 0.030 0.000 0.849 64 N CB -0.475 38.073 38.487 0.102 0.000 1.012 64 N HN 0.570 nan 8.380 nan 0.000 0.423 65 D N 0.926 121.306 120.400 -0.032 0.000 2.108 65 D HA -0.123 4.517 4.640 -0.000 0.000 0.190 65 D C 1.943 178.189 176.300 -0.090 0.000 0.995 65 D CA 1.177 55.158 54.000 -0.032 0.000 0.834 65 D CB -0.181 40.613 40.800 -0.010 0.000 0.967 65 D HN -0.038 nan 8.370 nan 0.000 0.446 66 V N 0.310 120.073 119.914 -0.253 0.000 2.392 66 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 66 V C 2.244 178.247 176.094 -0.151 0.000 1.059 66 V CA 1.782 63.929 62.300 -0.255 0.000 1.051 66 V CB -0.863 30.680 31.823 -0.468 0.000 0.658 66 V HN 0.255 nan 8.190 nan 0.000 0.455 67 F N 1.476 121.284 119.950 -0.236 0.000 2.046 67 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 67 F C 2.488 178.232 175.800 -0.094 0.000 1.123 67 F CA 2.313 60.221 58.000 -0.153 0.000 1.199 67 F CB -0.300 38.632 39.000 -0.115 0.000 0.972 67 F HN 0.185 nan 8.300 nan 0.000 0.474 68 E N 0.010 120.296 120.200 0.144 0.000 2.085 68 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 68 E C 2.329 178.880 176.600 -0.081 0.000 0.994 68 E CA 1.358 57.792 56.400 0.057 0.000 0.801 68 E CB -0.268 29.506 29.700 0.123 0.000 0.743 68 E HN 0.488 nan 8.360 nan 0.000 0.453 69 R N 0.443 120.894 120.500 -0.081 0.000 2.073 69 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 69 R C 2.479 178.699 176.300 -0.133 0.000 1.134 69 R CA 1.008 57.055 56.100 -0.089 0.000 0.952 69 R CB -0.319 29.940 30.300 -0.068 0.000 0.850 69 R HN 0.229 nan 8.270 nan 0.000 0.433 70 I N 0.634 121.093 120.570 -0.185 0.000 2.202 70 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 70 I C 2.643 178.610 176.117 -0.249 0.000 1.091 70 I CA 1.250 62.426 61.300 -0.207 0.000 1.368 70 I CB -0.529 37.334 38.000 -0.228 0.000 1.058 70 I HN 0.180 nan 8.210 nan 0.000 0.410 71 A N 1.017 123.609 122.820 -0.379 0.000 1.908 71 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 71 A C 2.421 179.878 177.584 -0.211 0.000 1.181 71 A CA 1.953 53.775 52.037 -0.359 0.000 0.627 71 A CB -1.425 17.254 19.000 -0.535 0.000 0.818 71 A HN 0.475 nan 8.150 nan 0.000 0.445 72 G N -0.525 108.171 108.800 -0.173 0.000 2.446 72 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 72 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 72 G C 1.476 176.293 174.900 -0.138 0.000 1.168 72 G CA 1.418 46.442 45.100 -0.128 0.000 0.771 72 G HN 0.544 nan 8.290 nan 0.000 0.551 73 E N 0.856 120.979 120.200 -0.129 0.000 2.051 73 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 73 E C 2.766 179.279 176.600 -0.145 0.000 0.991 73 E CA 1.444 57.772 56.400 -0.120 0.000 0.799 73 E CB -0.625 29.022 29.700 -0.088 0.000 0.748 73 E HN 0.290 nan 8.360 nan 0.000 0.449 74 A N -0.074 122.664 122.820 -0.136 0.000 1.978 74 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 74 A C 2.378 179.890 177.584 -0.119 0.000 1.170 74 A CA 2.012 53.975 52.037 -0.122 0.000 0.636 74 A CB -1.016 17.912 19.000 -0.120 0.000 0.810 74 A HN 0.328 nan 8.150 nan 0.000 0.448 75 S N -0.512 115.113 115.700 -0.124 0.000 2.351 75 S HA -0.239 4.231 4.470 -0.000 0.000 0.220 75 S C 2.197 176.715 174.600 -0.137 0.000 1.035 75 S CA 1.693 59.843 58.200 -0.082 0.000 1.031 75 S CB -0.344 62.788 63.200 -0.112 0.000 0.928 75 S HN 0.629 nan 8.310 nan 0.000 0.433 76 R N 0.354 120.665 120.500 -0.316 0.000 2.094 76 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 76 R C 2.454 178.238 176.300 -0.861 0.000 1.137 76 R CA 1.958 57.667 56.100 -0.651 0.000 0.943 76 R CB -0.825 29.117 30.300 -0.596 0.000 0.850 76 R HN 0.419 nan 8.270 nan 0.000 0.433 77 L N 0.161 121.087 121.223 -0.494 0.000 2.010 77 L HA -0.321 4.019 4.340 -0.000 0.000 0.219 77 L C 2.716 179.506 176.870 -0.134 0.000 1.077 77 L CA 1.676 56.364 54.840 -0.254 0.000 0.773 77 L CB -0.725 41.278 42.059 -0.093 0.000 0.892 77 L HN 0.347 nan 8.230 nan 0.000 0.436 78 A N -0.655 122.115 122.820 -0.083 0.000 1.873 78 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 78 A C 1.980 179.564 177.584 -0.001 0.000 1.193 78 A CA 2.225 54.248 52.037 -0.025 0.000 0.629 78 A CB -0.975 18.011 19.000 -0.023 0.000 0.826 78 A HN 0.495 nan 8.150 nan 0.000 0.447 79 H N -1.808 117.188 119.070 -0.123 0.000 2.352 79 H HA -0.143 4.413 4.556 0.000 0.000 0.299 79 H C 1.944 177.345 175.328 0.123 0.000 1.097 79 H CA 2.008 58.040 56.048 -0.026 0.000 1.311 79 H CB -0.473 29.263 29.762 -0.043 0.000 1.377 79 H HN 0.582 nan 8.280 nan 0.000 0.504 80 Y N 0.812 121.186 120.300 0.123 0.000 2.151 80 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 80 Y C 1.790 177.710 175.900 0.033 0.000 1.166 80 Y CA 1.086 59.222 58.100 0.059 0.000 1.163 80 Y CB -0.651 37.831 38.460 0.037 0.000 0.974 80 Y HN 0.365 nan 8.280 nan 0.000 0.511 81 N N 0.494 119.311 118.700 0.196 0.000 2.314 81 N HA -0.011 4.729 4.740 -0.000 0.000 0.200 81 N C -0.149 175.391 175.510 0.048 0.000 1.135 81 N CA 0.156 53.265 53.050 0.097 0.000 0.835 81 N CB 0.031 38.561 38.487 0.072 0.000 0.989 81 N HN 0.305 nan 8.380 nan 0.000 0.478 82 K N 0.476 120.903 120.400 0.044 0.000 3.077 82 K HA -0.206 4.114 4.320 -0.000 0.000 0.264 82 K C -0.426 176.152 176.600 -0.037 0.000 1.008 82 K CA 0.625 56.909 56.287 -0.005 0.000 0.740 82 K CB -1.045 31.460 32.500 0.008 0.000 1.273 82 K HN 0.188 nan 8.250 nan 0.000 0.477 83 R N -0.387 120.079 120.500 -0.056 0.000 2.589 83 R HA 0.288 4.628 4.340 -0.000 0.000 0.293 83 R C 0.899 177.139 176.300 -0.100 0.000 0.963 83 R CA -0.414 55.651 56.100 -0.059 0.000 0.905 83 R CB 1.420 31.700 30.300 -0.034 0.000 1.144 83 R HN 0.043 nan 8.270 nan 0.000 0.459 84 S N -0.210 115.444 115.700 -0.077 0.000 2.470 84 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 84 S C 0.592 175.156 174.600 -0.061 0.000 1.006 84 S CA 1.009 59.160 58.200 -0.082 0.000 0.934 84 S CB 0.195 63.362 63.200 -0.056 0.000 0.778 84 S HN 0.774 nan 8.310 nan 0.000 0.517 85 T N -0.265 114.262 114.554 -0.044 0.000 2.856 85 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 85 T C -0.542 174.141 174.700 -0.029 0.000 1.008 85 T CA -0.746 61.336 62.100 -0.030 0.000 0.997 85 T CB 0.964 69.821 68.868 -0.019 0.000 0.992 85 T HN 0.041 nan 8.240 nan 0.000 0.454 86 I N 4.602 125.156 120.570 -0.027 0.000 2.291 86 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 86 I C 1.255 177.354 176.117 -0.028 0.000 1.050 86 I CA -0.498 60.783 61.300 -0.033 0.000 1.245 86 I CB 0.907 38.883 38.000 -0.041 0.000 1.405 86 I HN 0.937 nan 8.210 nan 0.000 0.478 87 T N 0.884 115.422 114.554 -0.026 0.000 2.893 87 T HA 0.200 4.550 4.350 -0.000 0.000 0.279 87 T C 1.296 175.980 174.700 -0.027 0.000 0.991 87 T CA -0.163 61.926 62.100 -0.019 0.000 0.950 87 T CB 1.432 70.294 68.868 -0.011 0.000 1.223 87 T HN 0.524 nan 8.240 nan 0.000 0.585 88 S N -0.733 114.954 115.700 -0.021 0.000 2.474 88 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 88 S C 1.981 176.567 174.600 -0.023 0.000 0.997 88 S CA 0.241 58.425 58.200 -0.027 0.000 0.949 88 S CB -0.589 62.600 63.200 -0.019 0.000 0.766 88 S HN 0.689 nan 8.310 nan 0.000 0.517 89 R N 1.053 121.543 120.500 -0.017 0.000 2.075 89 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 89 R C 2.087 178.374 176.300 -0.021 0.000 1.126 89 R CA 1.592 57.684 56.100 -0.013 0.000 0.963 89 R CB -0.224 30.072 30.300 -0.007 0.000 0.858 89 R HN 0.382 nan 8.270 nan 0.000 0.435 90 E N 0.459 120.642 120.200 -0.029 0.000 2.085 90 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 90 E C 1.842 178.409 176.600 -0.054 0.000 0.994 90 E CA 1.064 57.440 56.400 -0.041 0.000 0.801 90 E CB -0.155 29.516 29.700 -0.048 0.000 0.743 90 E HN 0.239 nan 8.360 nan 0.000 0.453 91 I N 0.824 121.359 120.570 -0.059 0.000 2.163 91 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 91 I C 2.428 178.512 176.117 -0.055 0.000 1.085 91 I CA 1.398 62.655 61.300 -0.072 0.000 1.347 91 I CB -1.282 36.673 38.000 -0.074 0.000 1.044 91 I HN 0.260 nan 8.210 nan 0.000 0.408 92 Q N 0.781 120.559 119.800 -0.037 0.000 1.975 92 Q HA -0.243 4.097 4.340 -0.000 0.000 0.205 92 Q C 2.278 178.265 176.000 -0.022 0.000 0.990 92 Q CA 3.460 59.248 55.803 -0.025 0.000 0.845 92 Q CB -0.078 28.652 28.738 -0.014 0.000 0.913 92 Q HN 0.650 nan 8.270 nan 0.000 0.420 93 T N -1.151 113.392 114.554 -0.019 0.000 2.746 93 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 93 T C 1.916 176.603 174.700 -0.021 0.000 1.039 93 T CA 1.230 63.323 62.100 -0.012 0.000 1.142 93 T CB -0.696 68.170 68.868 -0.003 0.000 0.866 93 T HN 0.406 nan 8.240 nan 0.000 0.444 94 A N 1.234 124.031 122.820 -0.038 0.000 1.917 94 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 94 A C 2.663 180.218 177.584 -0.049 0.000 1.182 94 A CA 1.885 53.890 52.037 -0.053 0.000 0.633 94 A CB -1.294 17.656 19.000 -0.083 0.000 0.819 94 A HN 0.414 nan 8.150 nan 0.000 0.448 95 V N -0.234 119.652 119.914 -0.047 0.000 2.295 95 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 95 V C 2.637 178.716 176.094 -0.024 0.000 1.049 95 V CA 2.247 64.524 62.300 -0.039 0.000 1.024 95 V CB -0.759 31.043 31.823 -0.034 0.000 0.648 95 V HN 0.543 nan 8.190 nan 0.000 0.447 96 R N -0.539 119.951 120.500 -0.016 0.000 2.117 96 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 96 R C 2.224 178.520 176.300 -0.008 0.000 1.143 96 R CA 1.588 57.684 56.100 -0.008 0.000 0.968 96 R CB -0.422 29.876 30.300 -0.003 0.000 0.863 96 R HN 0.447 nan 8.270 nan 0.000 0.444 97 L N 0.133 121.351 121.223 -0.009 0.000 2.023 97 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 97 L C 2.380 179.244 176.870 -0.010 0.000 1.073 97 L CA 1.123 55.960 54.840 -0.006 0.000 0.745 97 L CB -0.407 41.651 42.059 -0.002 0.000 0.900 97 L HN 0.177 nan 8.230 nan 0.000 0.435 98 L N -0.321 120.890 121.223 -0.020 0.000 2.093 98 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 98 L C 0.780 177.642 176.870 -0.014 0.000 1.085 98 L CA 0.608 55.435 54.840 -0.021 0.000 0.755 98 L CB -0.118 41.918 42.059 -0.038 0.000 0.904 98 L HN 0.159 nan 8.230 nan 0.000 0.435 99 L N 0.769 121.984 121.223 -0.014 0.000 2.309 99 L HA 0.358 4.698 4.340 -0.000 0.000 0.282 99 L C -2.141 174.722 176.870 -0.012 0.000 1.036 99 L CA -2.117 52.717 54.840 -0.009 0.000 0.806 99 L CB 0.786 42.839 42.059 -0.009 0.000 1.220 99 L HN -0.171 nan 8.230 nan 0.000 0.429 100 P HA 0.019 nan 4.420 nan 0.000 0.271 100 P C 0.864 178.143 177.300 -0.035 0.000 1.226 100 P CA 0.258 63.347 63.100 -0.019 0.000 0.765 100 P CB 1.085 32.776 31.700 -0.015 0.000 0.835 101 G N 4.559 113.340 108.800 -0.031 0.000 3.575 101 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.292 101 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.292 101 G C 1.301 176.159 174.900 -0.070 0.000 1.114 101 G CA 1.564 46.641 45.100 -0.039 0.000 1.087 101 G HN 0.472 nan 8.290 nan 0.000 1.261 102 E N -0.095 120.038 120.200 -0.112 0.000 2.023 102 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 102 E C 2.703 179.115 176.600 -0.313 0.000 1.003 102 E CA 1.030 57.287 56.400 -0.238 0.000 0.809 102 E CB -0.694 28.846 29.700 -0.266 0.000 0.755 102 E HN 0.304 nan 8.360 nan 0.000 0.449 103 L N 0.401 121.500 121.223 -0.207 0.000 2.054 103 L HA -0.300 4.040 4.340 -0.000 0.000 0.220 103 L C 2.170 179.000 176.870 -0.066 0.000 1.081 103 L CA 2.380 57.145 54.840 -0.125 0.000 0.780 103 L CB -1.270 40.759 42.059 -0.050 0.000 0.893 103 L HN 0.219 nan 8.230 nan 0.000 0.438 104 A N -1.223 121.566 122.820 -0.051 0.000 1.873 104 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 104 A C 2.401 179.992 177.584 0.011 0.000 1.186 104 A CA 1.818 53.846 52.037 -0.015 0.000 0.616 104 A CB -0.553 18.438 19.000 -0.015 0.000 0.823 104 A HN 0.456 nan 8.150 nan 0.000 0.442 105 K N -0.628 119.773 120.400 0.003 0.000 2.034 105 K HA -0.277 4.043 4.320 -0.000 0.000 0.214 105 K C 1.882 178.587 176.600 0.174 0.000 1.051 105 K CA 2.155 58.485 56.287 0.072 0.000 0.931 105 K CB -0.479 32.064 32.500 0.072 0.000 0.715 105 K HN 0.784 nan 8.250 nan 0.000 0.446 106 H N -0.916 118.157 119.070 0.004 0.000 2.357 106 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 106 H C 2.153 177.483 175.328 0.003 0.000 1.082 106 H CA 0.531 56.582 56.048 0.004 0.000 1.342 106 H CB 0.009 29.775 29.762 0.007 0.000 1.389 106 H HN 0.433 nan 8.280 nan 0.000 0.511 107 A N 0.906 123.806 122.820 0.133 0.000 1.978 107 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 107 A C 2.618 180.226 177.584 0.041 0.000 1.170 107 A CA 1.347 53.424 52.037 0.065 0.000 0.636 107 A CB -0.780 18.240 19.000 0.034 0.000 0.810 107 A HN 0.193 nan 8.150 nan 0.000 0.448 108 V N 0.495 120.435 119.914 0.043 0.000 2.270 108 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 108 V C 3.070 179.178 176.094 0.024 0.000 1.043 108 V CA 2.431 64.747 62.300 0.026 0.000 1.014 108 V CB -0.817 31.021 31.823 0.026 0.000 0.645 108 V HN 0.845 nan 8.190 nan 0.000 0.447 109 S N -0.306 115.415 115.700 0.034 0.000 2.359 109 S HA -0.258 4.212 4.470 -0.000 0.000 0.224 109 S C 1.909 176.514 174.600 0.008 0.000 1.035 109 S CA 1.650 59.859 58.200 0.016 0.000 1.018 109 S CB -0.501 62.701 63.200 0.003 0.000 0.876 109 S HN 0.594 nan 8.310 nan 0.000 0.448 110 E N 1.517 121.725 120.200 0.014 0.000 2.070 110 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 110 E C 2.319 178.922 176.600 0.005 0.000 1.004 110 E CA 1.346 57.751 56.400 0.009 0.000 0.805 110 E CB -1.308 28.404 29.700 0.020 0.000 0.744 110 E HN 0.683 nan 8.360 nan 0.000 0.451 111 G N 1.250 110.052 108.800 0.004 0.000 2.480 111 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 111 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 111 G C 1.743 176.640 174.900 -0.004 0.000 1.200 111 G CA 2.485 47.581 45.100 -0.007 0.000 0.782 111 G HN 0.412 nan 8.290 nan 0.000 0.554 112 T N -0.171 114.385 114.554 0.003 0.000 2.759 112 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 112 T C 2.130 176.838 174.700 0.013 0.000 1.042 112 T CA 1.639 63.743 62.100 0.008 0.000 1.140 112 T CB -0.223 68.651 68.868 0.009 0.000 0.864 112 T HN 0.337 nan 8.240 nan 0.000 0.455 113 K N 1.283 121.689 120.400 0.010 0.000 2.009 113 K HA -0.021 4.299 4.320 -0.000 0.000 0.210 113 K C 2.763 179.377 176.600 0.023 0.000 1.049 113 K CA 1.292 57.587 56.287 0.014 0.000 0.929 113 K CB -0.547 31.957 32.500 0.006 0.000 0.714 113 K HN 0.405 nan 8.250 nan 0.000 0.440 114 A N 0.577 123.405 122.820 0.014 0.000 1.851 114 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 114 A C 2.286 179.890 177.584 0.032 0.000 1.195 114 A CA 1.861 53.906 52.037 0.013 0.000 0.622 114 A CB -0.898 18.091 19.000 -0.018 0.000 0.831 114 A HN 0.150 nan 8.150 nan 0.000 0.444 115 V N -0.280 119.643 119.914 0.016 0.000 2.287 115 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 115 V C 2.780 178.942 176.094 0.113 0.000 1.053 115 V CA 2.593 64.923 62.300 0.050 0.000 1.027 115 V CB -1.286 30.551 31.823 0.024 0.000 0.646 115 V HN 0.646 nan 8.190 nan 0.000 0.447 116 T N -0.577 114.020 114.554 0.071 0.000 2.622 116 T HA -0.289 4.061 4.350 -0.000 0.000 0.266 116 T C 1.969 176.717 174.700 0.080 0.000 1.047 116 T CA 2.042 64.181 62.100 0.065 0.000 1.159 116 T CB -0.286 68.605 68.868 0.038 0.000 0.863 116 T HN 0.445 nan 8.240 nan 0.000 0.422 117 K N -0.412 120.035 120.400 0.079 0.000 2.218 117 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 117 K C 2.126 178.803 176.600 0.128 0.000 1.046 117 K CA 1.238 57.574 56.287 0.081 0.000 0.933 117 K CB -0.248 32.293 32.500 0.068 0.000 0.728 117 K HN 0.421 nan 8.250 nan 0.000 0.454 118 Y N 1.227 121.530 120.300 0.005 0.000 2.153 118 Y HA -0.171 4.379 4.550 -0.000 0.000 0.289 118 Y C 2.137 178.040 175.900 0.005 0.000 1.127 118 Y CA 2.149 60.253 58.100 0.006 0.000 1.131 118 Y CB -0.521 37.942 38.460 0.006 0.000 0.995 118 Y HN 0.042 nan 8.280 nan 0.000 0.505 119 T N -0.746 113.856 114.554 0.080 0.000 2.737 119 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 119 T C 1.061 175.731 174.700 -0.051 0.000 1.038 119 T CA 1.350 63.428 62.100 -0.038 0.000 1.144 119 T CB -0.551 68.337 68.868 0.034 0.000 0.866 119 T HN 0.141 nan 8.240 nan 0.000 0.434 120 S N 2.040 117.737 115.700 -0.005 0.000 3.024 120 S HA 0.557 5.027 4.470 -0.000 0.000 0.316 120 S C 0.074 174.663 174.600 -0.019 0.000 1.197 120 S CA -0.117 58.078 58.200 -0.009 0.000 1.097 120 S CB -0.897 62.308 63.200 0.009 0.000 1.471 120 S HN 0.802 nan 8.310 nan 0.000 0.543 121 A N 2.294 125.087 122.820 -0.045 0.000 2.431 121 A HA 0.325 4.645 4.320 -0.000 0.000 0.685 121 A C -0.498 177.029 177.584 -0.095 0.000 0.138 121 A CA -0.776 51.231 52.037 -0.050 0.000 0.032 121 A CB -0.293 18.693 19.000 -0.023 0.000 3.968 121 A HN 0.460 nan 8.150 nan 0.000 0.547 122 K N 0.000 120.348 120.400 -0.086 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 122 K CB 0.000 32.398 32.500 -0.169 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543