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 3m8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSNTMSSFQ VDCFLWHIRK RFADNGLGDA PFLDRLRRDQ KSLKGRGNTL DATA SEQUENCE GLDIETATLV GKQIVEWILK E 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.291 176.300 -0.016 0.000 0.000 1 M CA 0.000 55.286 55.300 -0.022 0.000 0.000 1 M CB 0.000 32.585 32.600 -0.025 0.000 0.000 2 D N 0.660 121.052 120.400 -0.013 0.000 2.232 2 D HA 0.455 5.098 4.640 0.005 0.000 0.242 2 D C 0.966 177.266 176.300 0.000 0.000 1.093 2 D CA 0.380 54.377 54.000 -0.005 0.000 0.845 2 D CB 1.646 42.444 40.800 -0.002 0.000 1.124 2 D HN 0.570 nan 8.370 nan 0.000 0.467 3 S N 3.382 119.082 115.700 -0.000 0.000 2.359 3 S HA -0.209 4.264 4.470 0.005 0.000 0.224 3 S C 1.543 176.151 174.600 0.014 0.000 1.035 3 S CA 1.407 59.608 58.200 0.001 0.000 1.018 3 S CB -0.202 62.993 63.200 -0.008 0.000 0.876 3 S HN 0.538 nan 8.310 nan 0.000 0.448 4 N N 0.662 119.373 118.700 0.018 0.000 2.244 4 N HA -0.022 4.721 4.740 0.005 0.000 0.183 4 N C 1.752 177.290 175.510 0.046 0.000 1.016 4 N CA 1.613 54.682 53.050 0.031 0.000 0.866 4 N CB -1.063 37.442 38.487 0.029 0.000 0.980 4 N HN 0.425 nan 8.380 nan 0.000 0.430 5 T N 1.028 115.605 114.554 0.038 0.000 2.746 5 T HA -0.037 4.316 4.350 0.005 0.000 0.267 5 T C 1.979 176.728 174.700 0.083 0.000 1.039 5 T CA 1.060 63.188 62.100 0.047 0.000 1.142 5 T CB -0.100 68.777 68.868 0.016 0.000 0.866 5 T HN 0.213 nan 8.240 nan 0.000 0.444 6 M N 0.858 120.499 119.600 0.068 0.000 2.099 6 M HA -0.058 4.425 4.480 0.005 0.000 0.262 6 M C 2.702 179.087 176.300 0.143 0.000 1.067 6 M CA 1.272 56.636 55.300 0.106 0.000 1.124 6 M CB -0.443 32.189 32.600 0.054 0.000 1.353 6 M HN 0.091 nan 8.290 nan 0.000 0.410 7 S N 0.258 116.008 115.700 0.084 0.000 2.368 7 S HA -0.111 4.362 4.470 0.005 0.000 0.225 7 S C 2.091 176.745 174.600 0.091 0.000 1.030 7 S CA 1.592 59.833 58.200 0.068 0.000 0.999 7 S CB -0.299 62.924 63.200 0.038 0.000 0.844 7 S HN 0.395 nan 8.310 nan 0.000 0.459 8 S N 0.999 116.763 115.700 0.106 0.000 2.382 8 S HA -0.031 4.442 4.470 0.005 0.000 0.228 8 S C 1.512 176.195 174.600 0.140 0.000 1.027 8 S CA 0.953 59.219 58.200 0.110 0.000 0.991 8 S CB -0.377 62.884 63.200 0.101 0.000 0.823 8 S HN 0.580 nan 8.310 nan 0.000 0.469 9 F N 2.385 122.354 119.950 0.032 0.000 2.146 9 F HA -0.108 4.422 4.527 0.005 0.000 0.298 9 F C 2.277 178.108 175.800 0.050 0.000 1.096 9 F CA 1.401 59.419 58.000 0.030 0.000 1.275 9 F CB -0.591 38.415 39.000 0.011 0.000 1.008 9 F HN 0.149 nan 8.300 nan 0.000 0.480 10 Q N 0.033 119.825 119.800 -0.014 0.000 2.050 10 Q HA -0.178 4.166 4.340 0.005 0.000 0.202 10 Q C 2.440 178.424 176.000 -0.026 0.000 0.980 10 Q CA 2.596 58.356 55.803 -0.071 0.000 0.840 10 Q CB -0.599 28.154 28.738 0.025 0.000 0.898 10 Q HN 0.533 nan 8.270 nan 0.000 0.424 11 V N -0.985 118.953 119.914 0.040 0.000 2.343 11 V HA -0.230 3.894 4.120 0.005 0.000 0.247 11 V C 1.457 177.611 176.094 0.100 0.000 1.051 11 V CA 2.022 64.388 62.300 0.111 0.000 1.036 11 V CB -0.625 31.269 31.823 0.118 0.000 0.654 11 V HN 0.139 nan 8.190 nan 0.000 0.451 12 D N 0.026 120.440 120.400 0.023 0.000 2.144 12 D HA -0.125 4.518 4.640 0.005 0.000 0.199 12 D C 2.198 178.494 176.300 -0.007 0.000 0.984 12 D CA 1.851 55.859 54.000 0.013 0.000 0.834 12 D CB -0.506 40.295 40.800 0.001 0.000 0.955 12 D HN 0.571 nan 8.370 nan 0.000 0.465 13 C N 0.222 119.424 119.300 -0.164 0.000 2.432 13 C HA -0.134 4.329 4.460 0.005 0.000 0.277 13 C C 2.498 177.573 174.990 0.141 0.000 1.249 13 C CA 0.059 58.997 59.018 -0.134 0.000 1.725 13 C CB -1.162 26.349 27.740 -0.381 0.000 2.028 13 C HN 0.274 nan 8.230 nan 0.000 0.477 14 F N 1.343 121.306 119.950 0.022 0.000 2.146 14 F HA -0.029 4.502 4.527 0.007 0.000 0.298 14 F C 2.043 177.941 175.800 0.162 0.000 1.096 14 F CA 1.470 59.534 58.000 0.106 0.000 1.275 14 F CB -0.460 38.576 39.000 0.060 0.000 1.008 14 F HN 0.110 nan 8.300 nan 0.000 0.480 15 L N -1.593 119.643 121.223 0.023 0.000 2.201 15 L HA -0.189 4.155 4.340 0.005 0.000 0.212 15 L C 2.227 179.057 176.870 -0.066 0.000 1.105 15 L CA 1.219 56.005 54.840 -0.089 0.000 0.775 15 L CB -0.949 41.116 42.059 0.011 0.000 0.913 15 L HN 0.374 nan 8.230 nan 0.000 0.440 16 W N 0.721 121.960 121.300 -0.103 0.000 2.381 16 W HA -0.245 4.418 4.660 0.005 0.000 0.301 16 W C 2.788 179.267 176.519 -0.066 0.000 1.205 16 W CA 1.947 59.242 57.345 -0.082 0.000 1.285 16 W CB -0.168 29.255 29.460 -0.062 0.000 1.133 16 W HN 0.228 nan 8.180 nan 0.000 0.521 17 H N -0.026 119.095 119.070 0.085 0.000 2.352 17 H HA -0.207 4.352 4.556 0.005 0.000 0.299 17 H C 1.991 177.153 175.328 -0.277 0.000 1.097 17 H CA 3.047 59.063 56.048 -0.053 0.000 1.311 17 H CB -0.547 29.219 29.762 0.006 0.000 1.377 17 H HN 0.230 nan 8.280 nan 0.000 0.504 18 I N 0.014 120.276 120.570 -0.514 0.000 2.226 18 I HA -0.245 3.928 4.170 0.005 0.000 0.245 18 I C 2.644 178.576 176.117 -0.307 0.000 1.100 18 I CA 1.282 62.301 61.300 -0.468 0.000 1.374 18 I CB -0.325 37.432 38.000 -0.406 0.000 1.057 18 I HN 0.265 nan 8.210 nan 0.000 0.413 19 R N 0.705 121.032 120.500 -0.289 0.000 2.081 19 R HA -0.214 4.129 4.340 0.005 0.000 0.235 19 R C 2.324 178.529 176.300 -0.159 0.000 1.131 19 R CA 1.351 57.380 56.100 -0.120 0.000 0.960 19 R CB -0.327 29.791 30.300 -0.302 0.000 0.856 19 R HN 0.130 nan 8.270 nan 0.000 0.436 20 K N 0.966 121.018 120.400 -0.580 0.000 2.057 20 K HA -0.095 4.228 4.320 0.005 0.000 0.207 20 K C 2.017 178.448 176.600 -0.281 0.000 1.049 20 K CA 1.406 57.351 56.287 -0.570 0.000 0.931 20 K CB -0.020 31.946 32.500 -0.889 0.000 0.714 20 K HN -0.037 nan 8.250 nan 0.000 0.440 21 R N -0.489 119.825 120.500 -0.311 0.000 2.092 21 R HA -0.106 4.237 4.340 0.005 0.000 0.231 21 R C 2.338 178.576 176.300 -0.102 0.000 1.119 21 R CA 1.386 57.356 56.100 -0.215 0.000 0.970 21 R CB -0.776 29.349 30.300 -0.291 0.000 0.864 21 R HN 0.351 nan 8.270 nan 0.000 0.440 22 F N 1.568 121.391 119.950 -0.210 0.000 2.102 22 F HA -0.155 4.375 4.527 0.005 0.000 0.298 22 F C 2.275 177.965 175.800 -0.184 0.000 1.105 22 F CA 1.521 59.404 58.000 -0.195 0.000 1.239 22 F CB -0.330 38.540 39.000 -0.216 0.000 0.991 22 F HN 0.004 nan 8.300 nan 0.000 0.474 23 A N 0.103 122.890 122.820 -0.057 0.000 1.933 23 A HA -0.190 4.133 4.320 0.005 0.000 0.218 23 A C 1.908 179.400 177.584 -0.153 0.000 1.175 23 A CA 1.894 53.872 52.037 -0.100 0.000 0.628 23 A CB -1.044 18.008 19.000 0.086 0.000 0.814 23 A HN 0.476 nan 8.150 nan 0.000 0.444 24 D N 0.367 120.690 120.400 -0.129 0.000 2.221 24 D HA -0.113 4.530 4.640 0.005 0.000 0.204 24 D C 1.162 177.382 176.300 -0.133 0.000 0.982 24 D CA 0.880 54.816 54.000 -0.105 0.000 0.857 24 D CB -0.386 40.363 40.800 -0.085 0.000 0.934 24 D HN 0.443 nan 8.370 nan 0.000 0.475 25 N N 0.034 118.615 118.700 -0.198 0.000 2.461 25 N HA 0.026 4.769 4.740 0.005 0.000 0.188 25 N C 1.005 176.361 175.510 -0.256 0.000 1.134 25 N CA 0.674 53.596 53.050 -0.215 0.000 0.878 25 N CB 0.794 39.142 38.487 -0.233 0.000 0.972 25 N HN 0.168 nan 8.380 nan 0.000 0.456 26 G N 1.208 109.849 108.800 -0.265 0.000 2.221 26 G HA2 -0.248 3.715 3.960 0.005 0.000 0.265 26 G HA3 -0.248 3.715 3.960 0.005 0.000 0.265 26 G C 0.628 175.326 174.900 -0.337 0.000 1.041 26 G CA 0.091 45.048 45.100 -0.239 0.000 0.807 26 G HN 0.366 nan 8.290 nan 0.000 0.502 27 L N -0.078 120.774 121.223 -0.619 0.000 2.585 27 L HA 0.372 4.716 4.340 0.005 0.000 0.226 27 L C 1.818 178.248 176.870 -0.734 0.000 1.113 27 L CA 0.317 54.671 54.840 -0.811 0.000 0.876 27 L CB 0.268 41.563 42.059 -1.273 0.000 1.072 27 L HN 0.334 nan 8.230 nan 0.000 0.468 28 G N 0.454 108.932 108.800 -0.537 0.000 2.415 28 G HA2 0.336 4.299 3.960 0.005 0.000 0.269 28 G HA3 0.336 4.299 3.960 0.005 0.000 0.269 28 G C -0.707 174.183 174.900 -0.018 0.000 1.209 28 G CA -0.359 44.626 45.100 -0.193 0.000 0.835 28 G HN 0.163 nan 8.290 nan 0.000 0.534 29 D N 0.664 121.112 120.400 0.080 0.000 2.466 29 D HA 0.434 5.077 4.640 0.005 0.000 0.262 29 D C 1.449 177.829 176.300 0.134 0.000 1.177 29 D CA -0.040 54.008 54.000 0.082 0.000 1.035 29 D CB 1.008 41.850 40.800 0.071 0.000 1.105 29 D HN 0.353 nan 8.370 nan 0.000 0.551 30 A N -0.006 122.867 122.820 0.088 0.000 1.883 30 A HA -0.071 4.252 4.320 0.005 0.000 0.217 30 A C -0.449 177.194 177.584 0.097 0.000 1.186 30 A CA 1.697 53.783 52.037 0.082 0.000 0.624 30 A CB -1.819 17.212 19.000 0.052 0.000 0.822 30 A HN 0.593 nan 8.150 nan 0.000 0.444 31 P HA -0.115 nan 4.420 nan 0.000 0.217 31 P C 1.450 178.812 177.300 0.102 0.000 1.150 31 P CA 0.841 63.991 63.100 0.084 0.000 0.832 31 P CB -0.164 31.582 31.700 0.077 0.000 0.787 32 F N 0.330 120.299 119.950 0.033 0.000 2.095 32 F HA -0.167 4.363 4.527 0.005 0.000 0.298 32 F C 1.949 177.771 175.800 0.036 0.000 1.104 32 F CA 1.509 59.531 58.000 0.037 0.000 1.232 32 F CB -0.711 38.337 39.000 0.080 0.000 0.987 32 F HN -0.265 nan 8.300 nan 0.000 0.475 33 L N -0.263 121.100 121.223 0.232 0.000 2.217 33 L HA -0.165 4.178 4.340 0.005 0.000 0.211 33 L C 1.944 178.843 176.870 0.049 0.000 1.107 33 L CA 1.521 56.444 54.840 0.137 0.000 0.783 33 L CB -0.692 41.456 42.059 0.149 0.000 0.919 33 L HN 0.163 nan 8.230 nan 0.000 0.442 34 D N 0.039 120.462 120.400 0.038 0.000 2.123 34 D HA -0.144 4.499 4.640 0.005 0.000 0.200 34 D C 2.360 178.659 176.300 -0.000 0.000 0.976 34 D CA 1.022 55.038 54.000 0.025 0.000 0.831 34 D CB 0.208 41.025 40.800 0.028 0.000 0.974 34 D HN 0.054 nan 8.370 nan 0.000 0.469 35 R N -0.367 120.100 120.500 -0.055 0.000 2.081 35 R HA -0.098 4.246 4.340 0.005 0.000 0.235 35 R C 2.293 178.557 176.300 -0.059 0.000 1.131 35 R CA 0.810 56.857 56.100 -0.087 0.000 0.960 35 R CB -0.473 29.717 30.300 -0.183 0.000 0.856 35 R HN 0.251 nan 8.270 nan 0.000 0.436 36 L N 1.238 122.386 121.223 -0.125 0.000 2.017 36 L HA -0.192 4.151 4.340 0.005 0.000 0.208 36 L C 2.542 179.597 176.870 0.308 0.000 1.073 36 L CA 1.759 56.606 54.840 0.013 0.000 0.745 36 L CB -0.364 41.608 42.059 -0.145 0.000 0.894 36 L HN 0.022 nan 8.230 nan 0.000 0.432 37 R N -0.818 119.781 120.500 0.165 0.000 2.066 37 R HA -0.132 4.211 4.340 0.005 0.000 0.232 37 R C 2.456 178.820 176.300 0.108 0.000 1.131 37 R CA 1.463 57.657 56.100 0.156 0.000 0.955 37 R CB -0.158 30.200 30.300 0.097 0.000 0.851 37 R HN 0.333 nan 8.270 nan 0.000 0.432 38 R N 0.194 120.738 120.500 0.074 0.000 2.075 38 R HA -0.087 4.256 4.340 0.005 0.000 0.232 38 R C 1.837 178.161 176.300 0.039 0.000 1.126 38 R CA 1.620 57.745 56.100 0.042 0.000 0.963 38 R CB -0.208 30.108 30.300 0.027 0.000 0.858 38 R HN 0.290 nan 8.270 nan 0.000 0.435 39 D N 0.373 120.820 120.400 0.079 0.000 2.178 39 D HA -0.191 4.452 4.640 0.005 0.000 0.201 39 D C 1.812 178.062 176.300 -0.084 0.000 0.980 39 D CA 1.028 55.068 54.000 0.067 0.000 0.842 39 D CB -0.138 40.769 40.800 0.178 0.000 0.948 39 D HN 0.293 nan 8.370 nan 0.000 0.472 40 Q N 0.674 120.393 119.800 -0.135 0.000 2.084 40 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 40 Q C 2.072 177.918 176.000 -0.256 0.000 0.978 40 Q CA 1.364 56.869 55.803 -0.498 0.000 0.844 40 Q CB 0.105 28.625 28.738 -0.363 0.000 0.898 40 Q HN 0.111 nan 8.270 nan 0.000 0.426 41 K N -0.447 119.889 120.400 -0.107 0.000 2.057 41 K HA -0.100 4.223 4.320 0.005 0.000 0.206 41 K C 2.105 178.675 176.600 -0.050 0.000 1.050 41 K CA 1.585 57.834 56.287 -0.063 0.000 0.935 41 K CB -0.002 32.484 32.500 -0.024 0.000 0.715 41 K HN 0.118 nan 8.250 nan 0.000 0.439 42 S N 1.362 117.041 115.700 -0.035 0.000 2.368 42 S HA -0.115 4.358 4.470 0.005 0.000 0.225 42 S C 1.875 176.484 174.600 0.016 0.000 1.030 42 S CA 1.176 59.372 58.200 -0.007 0.000 0.999 42 S CB -0.260 62.946 63.200 0.009 0.000 0.844 42 S HN 0.247 nan 8.310 nan 0.000 0.459 43 L N 1.065 122.279 121.223 -0.014 0.000 2.083 43 L HA -0.120 4.223 4.340 0.005 0.000 0.209 43 L C 2.436 179.386 176.870 0.133 0.000 1.083 43 L CA 1.222 56.113 54.840 0.084 0.000 0.752 43 L CB -0.411 41.569 42.059 -0.131 0.000 0.899 43 L HN 0.244 nan 8.230 nan 0.000 0.433 44 K N -0.160 120.233 120.400 -0.012 0.000 2.097 44 K HA -0.107 4.216 4.320 0.005 0.000 0.206 44 K C 2.144 178.737 176.600 -0.013 0.000 1.049 44 K CA 1.218 57.499 56.287 -0.011 0.000 0.933 44 K CB -0.429 32.039 32.500 -0.053 0.000 0.717 44 K HN 0.395 nan 8.250 nan 0.000 0.442 45 G N 1.216 110.006 108.800 -0.018 0.000 2.404 45 G HA2 -0.244 3.719 3.960 0.005 0.000 0.215 45 G HA3 -0.244 3.719 3.960 0.005 0.000 0.215 45 G C 1.441 176.302 174.900 -0.066 0.000 1.174 45 G CA 0.491 45.570 45.100 -0.034 0.000 0.780 45 G HN 0.191 nan 8.290 nan 0.000 0.537 46 R N 0.076 120.545 120.500 -0.053 0.000 2.081 46 R HA -0.034 4.310 4.340 0.005 0.000 0.235 46 R C 2.898 178.914 176.300 -0.473 0.000 1.131 46 R CA 1.118 57.118 56.100 -0.167 0.000 0.960 46 R CB -0.578 29.721 30.300 -0.001 0.000 0.856 46 R HN 0.365 nan 8.270 nan 0.000 0.436 47 G N 0.909 109.448 108.800 -0.434 0.000 2.418 47 G HA2 -0.317 3.646 3.960 0.005 0.000 0.217 47 G HA3 -0.317 3.646 3.960 0.005 0.000 0.217 47 G C 1.214 175.958 174.900 -0.260 0.000 1.158 47 G CA 0.642 45.449 45.100 -0.488 0.000 0.771 47 G HN 0.340 nan 8.290 nan 0.000 0.545 48 N N 0.242 118.854 118.700 -0.147 0.000 2.120 48 N HA -0.135 4.608 4.740 0.005 0.000 0.188 48 N C 2.130 177.568 175.510 -0.120 0.000 1.024 48 N CA 1.872 54.860 53.050 -0.102 0.000 0.852 48 N CB -0.248 38.199 38.487 -0.067 0.000 1.003 48 N HN 0.223 nan 8.380 nan 0.000 0.424 49 T N 1.706 116.174 114.554 -0.142 0.000 2.708 49 T HA -0.044 4.309 4.350 0.005 0.000 0.266 49 T C 1.945 176.554 174.700 -0.151 0.000 1.037 49 T CA 0.920 62.943 62.100 -0.129 0.000 1.146 49 T CB -0.119 68.678 68.868 -0.119 0.000 0.865 49 T HN 0.211 nan 8.240 nan 0.000 0.435 50 L N 0.226 121.308 121.223 -0.235 0.000 2.478 50 L HA 0.223 4.566 4.340 0.005 0.000 0.223 50 L C 1.867 178.636 176.870 -0.169 0.000 1.140 50 L CA 0.432 55.135 54.840 -0.230 0.000 0.842 50 L CB -0.521 41.312 42.059 -0.377 0.000 0.953 50 L HN 0.507 nan 8.230 nan 0.000 0.452 51 G N 0.976 109.684 108.800 -0.153 0.000 2.176 51 G HA2 -0.270 3.694 3.960 0.005 0.000 0.252 51 G HA3 -0.270 3.694 3.960 0.005 0.000 0.252 51 G C -0.043 174.807 174.900 -0.082 0.000 1.024 51 G CA -0.102 44.941 45.100 -0.096 0.000 0.755 51 G HN 0.240 nan 8.290 nan 0.000 0.507 52 L N 0.228 121.376 121.223 -0.124 0.000 2.313 52 L HA 0.482 4.826 4.340 0.005 0.000 0.283 52 L C 0.196 177.106 176.870 0.066 0.000 1.013 52 L CA -1.002 53.823 54.840 -0.026 0.000 0.816 52 L CB 1.691 43.748 42.059 -0.002 0.000 1.236 52 L HN 0.244 nan 8.230 nan 0.000 0.419 53 D N 2.047 122.500 120.400 0.089 0.000 2.351 53 D HA 0.163 4.806 4.640 0.005 0.000 0.251 53 D C 1.122 177.514 176.300 0.152 0.000 1.137 53 D CA -0.179 53.876 54.000 0.092 0.000 0.879 53 D CB 1.071 41.901 40.800 0.050 0.000 1.181 53 D HN 0.409 nan 8.370 nan 0.000 0.448 54 I N 2.676 123.328 120.570 0.137 0.000 2.208 54 I HA -0.235 3.938 4.170 0.005 0.000 0.245 54 I C 1.980 178.113 176.117 0.026 0.000 1.097 54 I CA 1.146 62.497 61.300 0.084 0.000 1.363 54 I CB -0.239 37.773 38.000 0.019 0.000 1.051 54 I HN 0.633 nan 8.210 nan 0.000 0.413 55 E N 0.229 120.447 120.200 0.030 0.000 2.051 55 E HA -0.194 4.159 4.350 0.005 0.000 0.192 55 E C 2.141 178.751 176.600 0.017 0.000 0.991 55 E CA 1.927 58.339 56.400 0.020 0.000 0.799 55 E CB -0.155 29.558 29.700 0.021 0.000 0.748 55 E HN 0.453 nan 8.360 nan 0.000 0.449 56 T N 0.834 115.406 114.554 0.030 0.000 2.708 56 T HA -0.143 4.210 4.350 0.005 0.000 0.266 56 T C 2.005 176.721 174.700 0.027 0.000 1.037 56 T CA 1.230 63.346 62.100 0.026 0.000 1.146 56 T CB -0.247 68.642 68.868 0.034 0.000 0.865 56 T HN 0.253 nan 8.240 nan 0.000 0.435 57 A N 1.329 124.181 122.820 0.054 0.000 1.933 57 A HA -0.132 4.191 4.320 0.005 0.000 0.218 57 A C 2.542 180.109 177.584 -0.028 0.000 1.175 57 A CA 2.090 54.148 52.037 0.035 0.000 0.628 57 A CB -1.262 17.776 19.000 0.063 0.000 0.814 57 A HN 0.483 nan 8.150 nan 0.000 0.444 58 T N 0.546 115.090 114.554 -0.017 0.000 2.708 58 T HA -0.111 4.243 4.350 0.005 0.000 0.266 58 T C 1.798 176.522 174.700 0.039 0.000 1.037 58 T CA 1.538 63.671 62.100 0.055 0.000 1.146 58 T CB -0.391 68.511 68.868 0.057 0.000 0.865 58 T HN 0.378 nan 8.240 nan 0.000 0.435 59 L N 0.686 121.899 121.223 -0.018 0.000 2.093 59 L HA -0.067 4.276 4.340 0.005 0.000 0.208 59 L C 2.647 179.457 176.870 -0.099 0.000 1.085 59 L CA 0.787 55.590 54.840 -0.063 0.000 0.755 59 L CB -0.605 41.429 42.059 -0.042 0.000 0.904 59 L HN 0.157 nan 8.230 nan 0.000 0.435 60 V N 0.002 119.878 119.914 -0.064 0.000 2.358 60 V HA -0.165 3.958 4.120 0.005 0.000 0.246 60 V C 2.638 178.670 176.094 -0.103 0.000 1.047 60 V CA 1.881 64.138 62.300 -0.071 0.000 1.035 60 V CB -1.266 30.538 31.823 -0.031 0.000 0.658 60 V HN 0.552 nan 8.190 nan 0.000 0.452 61 G N -0.209 108.543 108.800 -0.080 0.000 2.442 61 G HA2 -0.329 3.634 3.960 0.005 0.000 0.219 61 G HA3 -0.329 3.634 3.960 0.005 0.000 0.219 61 G C 1.627 176.317 174.900 -0.349 0.000 1.141 61 G CA 1.164 46.225 45.100 -0.065 0.000 0.763 61 G HN 0.513 nan 8.290 nan 0.000 0.554 62 K N -0.300 119.665 120.400 -0.725 0.000 2.032 62 K HA -0.142 4.181 4.320 0.005 0.000 0.209 62 K C 2.591 178.833 176.600 -0.596 0.000 1.048 62 K CA 1.386 56.851 56.287 -1.369 0.000 0.927 62 K CB -0.101 31.873 32.500 -0.877 0.000 0.712 62 K HN 0.158 nan 8.250 nan 0.000 0.441 63 Q N 0.590 120.208 119.800 -0.303 0.000 2.119 63 Q HA -0.101 4.242 4.340 0.005 0.000 0.201 63 Q C 2.196 178.165 176.000 -0.052 0.000 0.972 63 Q CA 1.249 56.968 55.803 -0.140 0.000 0.847 63 Q CB -0.181 28.493 28.738 -0.107 0.000 0.903 63 Q HN 0.461 nan 8.270 nan 0.000 0.433 64 I N -0.173 120.360 120.570 -0.063 0.000 2.142 64 I HA -0.247 3.926 4.170 0.005 0.000 0.240 64 I C 2.304 178.511 176.117 0.149 0.000 1.078 64 I CA 0.913 62.246 61.300 0.055 0.000 1.343 64 I CB -0.483 37.537 38.000 0.033 0.000 1.046 64 I HN -0.035 nan 8.210 nan 0.000 0.405 65 V N 0.806 120.749 119.914 0.047 0.000 2.332 65 V HA -0.289 3.834 4.120 0.005 0.000 0.248 65 V C 2.382 178.530 176.094 0.091 0.000 1.055 65 V CA 1.974 64.336 62.300 0.103 0.000 1.038 65 V CB -0.695 31.246 31.823 0.197 0.000 0.651 65 V HN 0.435 nan 8.190 nan 0.000 0.450 66 E N -1.364 118.855 120.200 0.032 0.000 2.110 66 E HA -0.281 4.072 4.350 0.005 0.000 0.193 66 E C 1.929 178.594 176.600 0.108 0.000 0.988 66 E CA 1.647 58.080 56.400 0.054 0.000 0.804 66 E CB -0.227 29.482 29.700 0.014 0.000 0.745 66 E HN 0.791 nan 8.360 nan 0.000 0.458 67 W N 1.274 122.553 121.300 -0.036 0.000 2.381 67 W HA -0.162 4.498 4.660 0.000 0.000 0.301 67 W C 1.731 178.246 176.519 -0.008 0.000 1.205 67 W CA 0.876 58.208 57.345 -0.021 0.000 1.285 67 W CB -0.021 29.424 29.460 -0.026 0.000 1.133 67 W HN -0.047 nan 8.180 nan 0.000 0.521 68 I N 0.832 121.444 120.570 0.071 0.000 2.163 68 I HA -0.283 3.891 4.170 0.005 0.000 0.243 68 I C 2.199 178.219 176.117 -0.162 0.000 1.085 68 I CA 1.647 62.884 61.300 -0.104 0.000 1.347 68 I CB -1.555 36.494 38.000 0.083 0.000 1.044 68 I HN 0.089 nan 8.210 nan 0.000 0.408 69 L N -0.124 121.061 121.223 -0.064 0.000 2.552 69 L HA -0.085 4.258 4.340 0.005 0.000 0.227 69 L C 2.217 179.040 176.870 -0.079 0.000 1.146 69 L CA 0.423 55.233 54.840 -0.051 0.000 0.858 69 L CB -0.411 41.653 42.059 0.008 0.000 0.969 69 L HN 0.200 nan 8.230 nan 0.000 0.451 70 K N 0.794 121.119 120.400 -0.125 0.000 2.155 70 K HA -0.052 4.272 4.320 0.005 0.000 0.203 70 K C 1.303 177.815 176.600 -0.147 0.000 1.052 70 K CA 0.890 57.106 56.287 -0.118 0.000 0.948 70 K CB -0.115 32.310 32.500 -0.124 0.000 0.728 70 K HN 0.424 nan 8.250 nan 0.000 0.448 71 E N 0.000 120.069 120.200 -0.218 0.000 0.000 71 E HA 0.000 4.353 4.350 0.005 0.000 0.000 71 E CA 0.000 56.285 56.400 -0.192 0.000 0.000 71 E CB 0.000 29.542 29.700 -0.263 0.000 0.000 71 E HN 0.000 nan 8.360 nan 0.000 0.000