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_F DATA FIRST_RESID 1 DATA SEQUENCE MDSNTMSSFQ VDCFLWHIRK RFADNGLGDA PFLDRLRRDQ KSLKGRGNTL DATA SEQUENCE GLDIETATLV GKQIVEWILK EE 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 0.000 176.288 176.300 -0.021 0.000 0.000 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.000 1 M CB 0.000 32.585 32.600 -0.024 0.000 0.000 2 D N -0.055 120.333 120.400 -0.020 0.000 2.970 2 D HA 0.436 5.076 4.640 -0.000 0.000 0.230 2 D C 0.581 176.876 176.300 -0.008 0.000 1.276 2 D CA -0.144 53.849 54.000 -0.013 0.000 0.910 2 D CB 1.765 42.559 40.800 -0.010 0.000 1.590 2 D HN 0.605 nan 8.370 nan 0.000 0.551 3 S N 3.111 118.807 115.700 -0.008 0.000 2.383 3 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 3 S C 1.558 176.159 174.600 0.002 0.000 1.026 3 S CA 0.729 58.925 58.200 -0.006 0.000 0.981 3 S CB -0.217 62.974 63.200 -0.015 0.000 0.818 3 S HN 0.476 nan 8.310 nan 0.000 0.472 4 N N 1.841 120.542 118.700 0.002 0.000 2.149 4 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 4 N C 1.751 177.278 175.510 0.028 0.000 1.019 4 N CA 1.848 54.904 53.050 0.011 0.000 0.857 4 N CB -1.215 37.277 38.487 0.008 0.000 0.997 4 N HN 0.546 nan 8.380 nan 0.000 0.426 5 T N 0.998 115.565 114.554 0.023 0.000 2.720 5 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 5 T C 1.953 176.692 174.700 0.066 0.000 1.037 5 T CA 1.098 63.218 62.100 0.032 0.000 1.144 5 T CB -0.117 68.753 68.868 0.003 0.000 0.864 5 T HN 0.245 nan 8.240 nan 0.000 0.444 6 M N 0.821 120.454 119.600 0.055 0.000 2.156 6 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 6 M C 2.706 179.082 176.300 0.126 0.000 1.067 6 M CA 1.111 56.468 55.300 0.096 0.000 1.131 6 M CB -0.435 32.194 32.600 0.049 0.000 1.368 6 M HN 0.132 nan 8.290 nan 0.000 0.416 7 S N 0.467 116.208 115.700 0.068 0.000 2.368 7 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 7 S C 2.070 176.711 174.600 0.069 0.000 1.030 7 S CA 1.563 59.791 58.200 0.046 0.000 0.999 7 S CB -0.234 62.971 63.200 0.009 0.000 0.844 7 S HN 0.401 nan 8.310 nan 0.000 0.459 8 S N 0.993 116.745 115.700 0.087 0.000 2.383 8 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 8 S C 1.498 176.181 174.600 0.138 0.000 1.026 8 S CA 0.823 59.080 58.200 0.096 0.000 0.981 8 S CB -0.360 62.891 63.200 0.085 0.000 0.818 8 S HN 0.569 nan 8.310 nan 0.000 0.472 9 F N 2.446 122.408 119.950 0.020 0.000 2.146 9 F HA -0.090 4.436 4.527 -0.000 0.000 0.298 9 F C 2.263 178.088 175.800 0.042 0.000 1.096 9 F CA 1.343 59.356 58.000 0.021 0.000 1.275 9 F CB -0.584 38.418 39.000 0.005 0.000 1.008 9 F HN 0.157 nan 8.300 nan 0.000 0.480 10 Q N -0.097 119.698 119.800 -0.008 0.000 2.050 10 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 10 Q C 2.459 178.443 176.000 -0.028 0.000 0.980 10 Q CA 2.477 58.236 55.803 -0.072 0.000 0.840 10 Q CB -0.601 28.146 28.738 0.014 0.000 0.898 10 Q HN 0.520 nan 8.270 nan 0.000 0.424 11 V N -1.078 118.855 119.914 0.032 0.000 2.427 11 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 11 V C 1.427 177.578 176.094 0.095 0.000 1.051 11 V CA 1.963 64.321 62.300 0.098 0.000 1.048 11 V CB -0.525 31.360 31.823 0.104 0.000 0.666 11 V HN 0.131 nan 8.190 nan 0.000 0.456 12 D N 0.028 120.447 120.400 0.031 0.000 2.144 12 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 12 D C 2.192 178.503 176.300 0.017 0.000 0.984 12 D CA 1.838 55.855 54.000 0.028 0.000 0.834 12 D CB -0.454 40.361 40.800 0.024 0.000 0.955 12 D HN 0.582 nan 8.370 nan 0.000 0.465 13 C N 0.164 119.392 119.300 -0.119 0.000 2.432 13 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 13 C C 2.494 177.580 174.990 0.159 0.000 1.249 13 C CA 0.064 59.019 59.018 -0.105 0.000 1.725 13 C CB -1.152 26.370 27.740 -0.364 0.000 2.028 13 C HN 0.275 nan 8.230 nan 0.000 0.477 14 F N 1.254 121.220 119.950 0.027 0.000 2.186 14 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 14 F C 1.995 177.891 175.800 0.161 0.000 1.090 14 F CA 1.373 59.434 58.000 0.102 0.000 1.307 14 F CB -0.448 38.581 39.000 0.049 0.000 1.019 14 F HN 0.117 nan 8.300 nan 0.000 0.489 15 L N -1.610 119.628 121.223 0.025 0.000 2.141 15 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 15 L C 2.208 179.035 176.870 -0.072 0.000 1.094 15 L CA 1.232 56.026 54.840 -0.078 0.000 0.763 15 L CB -0.908 41.158 42.059 0.013 0.000 0.908 15 L HN 0.361 nan 8.230 nan 0.000 0.437 16 W N 0.545 121.786 121.300 -0.099 0.000 2.388 16 W HA -0.227 4.433 4.660 -0.000 0.000 0.294 16 W C 2.778 179.256 176.519 -0.068 0.000 1.212 16 W CA 1.859 59.156 57.345 -0.080 0.000 1.271 16 W CB -0.137 29.287 29.460 -0.059 0.000 1.126 16 W HN 0.224 nan 8.180 nan 0.000 0.535 17 H N -0.089 119.005 119.070 0.041 0.000 2.353 17 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 17 H C 2.010 177.159 175.328 -0.299 0.000 1.090 17 H CA 3.003 59.005 56.048 -0.077 0.000 1.327 17 H CB -0.500 29.270 29.762 0.014 0.000 1.383 17 H HN 0.212 nan 8.280 nan 0.000 0.508 18 I N 0.114 120.384 120.570 -0.500 0.000 2.179 18 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 18 I C 2.628 178.563 176.117 -0.303 0.000 1.088 18 I CA 1.351 62.387 61.300 -0.441 0.000 1.357 18 I CB -0.318 37.452 38.000 -0.383 0.000 1.051 18 I HN 0.277 nan 8.210 nan 0.000 0.409 19 R N 0.632 120.950 120.500 -0.304 0.000 2.081 19 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 19 R C 2.319 178.509 176.300 -0.183 0.000 1.131 19 R CA 1.367 57.374 56.100 -0.154 0.000 0.960 19 R CB -0.323 29.783 30.300 -0.323 0.000 0.856 19 R HN 0.141 nan 8.270 nan 0.000 0.436 20 K N 0.842 120.878 120.400 -0.607 0.000 2.057 20 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 20 K C 2.023 178.451 176.600 -0.286 0.000 1.050 20 K CA 1.354 57.294 56.287 -0.579 0.000 0.935 20 K CB -0.009 31.963 32.500 -0.879 0.000 0.715 20 K HN -0.082 nan 8.250 nan 0.000 0.439 21 R N -0.352 119.953 120.500 -0.325 0.000 2.081 21 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 21 R C 2.304 178.540 176.300 -0.107 0.000 1.131 21 R CA 1.376 57.341 56.100 -0.225 0.000 0.960 21 R CB -0.956 29.166 30.300 -0.297 0.000 0.856 21 R HN 0.354 nan 8.270 nan 0.000 0.436 22 F N 1.406 121.226 119.950 -0.216 0.000 2.095 22 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 22 F C 2.225 177.911 175.800 -0.190 0.000 1.104 22 F CA 1.728 59.607 58.000 -0.202 0.000 1.232 22 F CB -0.351 38.516 39.000 -0.222 0.000 0.987 22 F HN 0.043 nan 8.300 nan 0.000 0.475 23 A N -0.106 122.725 122.820 0.018 0.000 1.933 23 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 23 A C 1.899 179.414 177.584 -0.115 0.000 1.175 23 A CA 1.889 53.907 52.037 -0.030 0.000 0.628 23 A CB -0.995 18.078 19.000 0.122 0.000 0.814 23 A HN 0.466 nan 8.150 nan 0.000 0.444 24 D N 0.216 120.550 120.400 -0.110 0.000 2.218 24 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 24 D C 1.270 177.495 176.300 -0.125 0.000 0.976 24 D CA 0.780 54.722 54.000 -0.096 0.000 0.853 24 D CB -0.349 40.402 40.800 -0.081 0.000 0.939 24 D HN 0.427 nan 8.370 nan 0.000 0.481 25 N N 0.002 118.588 118.700 -0.189 0.000 2.461 25 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 25 N C 1.031 176.391 175.510 -0.251 0.000 1.134 25 N CA 0.738 53.660 53.050 -0.213 0.000 0.878 25 N CB 0.787 39.125 38.487 -0.250 0.000 0.972 25 N HN 0.172 nan 8.380 nan 0.000 0.456 26 G N 1.192 109.836 108.800 -0.259 0.000 2.176 26 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 26 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 26 G C 0.656 175.353 174.900 -0.338 0.000 1.024 26 G CA 0.033 44.993 45.100 -0.233 0.000 0.755 26 G HN 0.348 nan 8.290 nan 0.000 0.507 27 L N -0.031 120.817 121.223 -0.625 0.000 2.567 27 L HA 0.336 4.675 4.340 -0.000 0.000 0.225 27 L C 1.827 178.259 176.870 -0.730 0.000 1.119 27 L CA 0.457 54.762 54.840 -0.892 0.000 0.871 27 L CB 0.171 41.243 42.059 -1.645 0.000 1.036 27 L HN 0.362 nan 8.230 nan 0.000 0.459 28 G N 0.283 108.805 108.800 -0.463 0.000 2.377 28 G HA2 0.345 4.305 3.960 -0.000 0.000 0.299 28 G HA3 0.345 4.305 3.960 -0.000 0.000 0.299 28 G C -0.710 174.191 174.900 0.001 0.000 1.150 28 G CA -0.414 44.607 45.100 -0.132 0.000 0.847 28 G HN 0.125 nan 8.290 nan 0.000 0.501 29 D N 0.755 121.203 120.400 0.080 0.000 2.451 29 D HA 0.402 5.042 4.640 -0.000 0.000 0.259 29 D C 1.502 177.878 176.300 0.128 0.000 1.201 29 D CA -0.016 54.031 54.000 0.078 0.000 1.028 29 D CB 0.882 41.724 40.800 0.069 0.000 1.095 29 D HN 0.352 nan 8.370 nan 0.000 0.539 30 A N -0.190 122.682 122.820 0.087 0.000 1.883 30 A HA -0.061 4.258 4.320 -0.000 0.000 0.217 30 A C -0.395 177.248 177.584 0.097 0.000 1.186 30 A CA 1.620 53.707 52.037 0.082 0.000 0.624 30 A CB -1.798 17.233 19.000 0.052 0.000 0.822 30 A HN 0.571 nan 8.150 nan 0.000 0.444 31 P HA -0.111 nan 4.420 nan 0.000 0.218 31 P C 1.386 178.749 177.300 0.105 0.000 1.149 31 P CA 0.794 63.944 63.100 0.084 0.000 0.817 31 P CB -0.121 31.623 31.700 0.074 0.000 0.785 32 F N 0.285 120.252 119.950 0.028 0.000 2.102 32 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 32 F C 1.923 177.741 175.800 0.029 0.000 1.105 32 F CA 1.407 59.423 58.000 0.027 0.000 1.239 32 F CB -0.707 38.333 39.000 0.067 0.000 0.991 32 F HN -0.276 nan 8.300 nan 0.000 0.474 33 L N -0.056 121.319 121.223 0.255 0.000 2.191 33 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 33 L C 1.958 178.857 176.870 0.049 0.000 1.103 33 L CA 1.656 56.586 54.840 0.150 0.000 0.769 33 L CB -0.757 41.392 42.059 0.149 0.000 0.908 33 L HN 0.205 nan 8.230 nan 0.000 0.438 34 D N 0.068 120.489 120.400 0.034 0.000 2.103 34 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 34 D C 2.346 178.639 176.300 -0.012 0.000 0.978 34 D CA 1.060 55.071 54.000 0.019 0.000 0.829 34 D CB 0.180 40.994 40.800 0.023 0.000 0.981 34 D HN 0.069 nan 8.370 nan 0.000 0.464 35 R N -0.389 120.067 120.500 -0.073 0.000 2.096 35 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 35 R C 2.249 178.495 176.300 -0.091 0.000 1.127 35 R CA 0.666 56.701 56.100 -0.107 0.000 0.968 35 R CB -0.397 29.785 30.300 -0.198 0.000 0.861 35 R HN 0.249 nan 8.270 nan 0.000 0.440 36 L N 1.400 122.528 121.223 -0.159 0.000 1.994 36 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 36 L C 2.574 179.608 176.870 0.273 0.000 1.071 36 L CA 1.793 56.614 54.840 -0.030 0.000 0.745 36 L CB -0.417 41.551 42.059 -0.151 0.000 0.892 36 L HN 0.032 nan 8.230 nan 0.000 0.431 37 R N -0.528 120.064 120.500 0.153 0.000 2.073 37 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 37 R C 2.558 178.919 176.300 0.102 0.000 1.134 37 R CA 1.725 57.913 56.100 0.147 0.000 0.952 37 R CB -0.470 29.884 30.300 0.090 0.000 0.850 37 R HN 0.417 nan 8.270 nan 0.000 0.433 38 R N 0.320 120.860 120.500 0.068 0.000 2.073 38 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 38 R C 1.237 177.560 176.300 0.037 0.000 1.134 38 R CA 2.195 58.318 56.100 0.038 0.000 0.952 38 R CB -0.338 29.975 30.300 0.021 0.000 0.850 38 R HN 0.280 nan 8.270 nan 0.000 0.433 39 D N 0.305 120.753 120.400 0.080 0.000 2.178 39 D HA -0.192 4.448 4.640 -0.000 0.000 0.202 39 D C 1.859 178.106 176.300 -0.088 0.000 0.974 39 D CA 1.026 55.068 54.000 0.071 0.000 0.841 39 D CB -0.245 40.670 40.800 0.193 0.000 0.953 39 D HN 0.458 nan 8.370 nan 0.000 0.478 40 Q N 0.685 120.407 119.800 -0.130 0.000 2.084 40 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 40 Q C 2.062 177.897 176.000 -0.275 0.000 0.978 40 Q CA 1.186 56.676 55.803 -0.522 0.000 0.844 40 Q CB 0.139 28.672 28.738 -0.341 0.000 0.898 40 Q HN 0.095 nan 8.270 nan 0.000 0.426 41 K N -0.331 120.000 120.400 -0.114 0.000 2.057 41 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 41 K C 2.274 178.839 176.600 -0.058 0.000 1.050 41 K CA 1.382 57.629 56.287 -0.067 0.000 0.935 41 K CB -0.221 32.264 32.500 -0.025 0.000 0.715 41 K HN 0.110 nan 8.250 nan 0.000 0.439 42 S N 0.792 116.464 115.700 -0.046 0.000 2.368 42 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 42 S C 1.934 176.533 174.600 -0.001 0.000 1.030 42 S CA 0.960 59.149 58.200 -0.018 0.000 0.999 42 S CB -0.161 63.039 63.200 -0.001 0.000 0.844 42 S HN 0.302 nan 8.310 nan 0.000 0.459 43 L N 0.685 121.885 121.223 -0.038 0.000 2.141 43 L HA -0.026 4.313 4.340 -0.000 0.000 0.209 43 L C 2.618 179.551 176.870 0.105 0.000 1.094 43 L CA 1.103 55.974 54.840 0.051 0.000 0.763 43 L CB -0.329 41.642 42.059 -0.146 0.000 0.908 43 L HN 0.266 nan 8.230 nan 0.000 0.437 44 K N -0.092 120.292 120.400 -0.026 0.000 2.057 44 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 44 K C 2.161 178.753 176.600 -0.014 0.000 1.050 44 K CA 1.231 57.506 56.287 -0.020 0.000 0.935 44 K CB -0.434 32.030 32.500 -0.059 0.000 0.715 44 K HN 0.375 nan 8.250 nan 0.000 0.439 45 G N 1.475 110.262 108.800 -0.021 0.000 2.433 45 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 45 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 45 G C 1.463 176.325 174.900 -0.063 0.000 1.186 45 G CA 0.687 45.766 45.100 -0.034 0.000 0.779 45 G HN 0.215 nan 8.290 nan 0.000 0.543 46 R N 0.121 120.592 120.500 -0.049 0.000 2.091 46 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 46 R C 2.902 178.939 176.300 -0.439 0.000 1.136 46 R CA 1.095 57.100 56.100 -0.159 0.000 0.959 46 R CB -0.645 29.647 30.300 -0.014 0.000 0.856 46 R HN 0.369 nan 8.270 nan 0.000 0.437 47 G N 0.970 109.547 108.800 -0.372 0.000 2.440 47 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 47 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 47 G C 1.233 175.986 174.900 -0.246 0.000 1.154 47 G CA 0.744 45.596 45.100 -0.414 0.000 0.767 47 G HN 0.340 nan 8.290 nan 0.000 0.552 48 N N 0.155 118.769 118.700 -0.144 0.000 2.106 48 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 48 N C 2.137 177.575 175.510 -0.119 0.000 1.029 48 N CA 1.779 54.768 53.050 -0.102 0.000 0.848 48 N CB -0.225 38.222 38.487 -0.066 0.000 1.007 48 N HN 0.213 nan 8.380 nan 0.000 0.423 49 T N 1.666 116.136 114.554 -0.140 0.000 2.788 49 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 49 T C 1.903 176.511 174.700 -0.153 0.000 1.044 49 T CA 0.809 62.832 62.100 -0.127 0.000 1.139 49 T CB -0.020 68.779 68.868 -0.116 0.000 0.867 49 T HN 0.218 nan 8.240 nan 0.000 0.454 50 L N 0.052 121.132 121.223 -0.237 0.000 2.446 50 L HA 0.266 4.606 4.340 -0.000 0.000 0.219 50 L C 1.864 178.630 176.870 -0.175 0.000 1.116 50 L CA 0.368 55.067 54.840 -0.235 0.000 0.844 50 L CB -0.477 41.352 42.059 -0.383 0.000 0.970 50 L HN 0.470 nan 8.230 nan 0.000 0.457 51 G N 1.287 109.991 108.800 -0.160 0.000 2.198 51 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 51 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 51 G C -0.121 174.730 174.900 -0.083 0.000 1.042 51 G CA -0.032 45.009 45.100 -0.099 0.000 0.791 51 G HN 0.236 nan 8.290 nan 0.000 0.502 52 L N 0.356 121.506 121.223 -0.121 0.000 2.346 52 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 52 L C -0.483 176.434 176.870 0.078 0.000 1.006 52 L CA -1.287 53.542 54.840 -0.019 0.000 0.817 52 L CB 1.511 43.570 42.059 0.000 0.000 1.272 52 L HN -0.048 nan 8.230 nan 0.000 0.421 53 D N 2.736 123.200 120.400 0.106 0.000 2.351 53 D HA 0.173 4.813 4.640 -0.000 0.000 0.251 53 D C 1.305 177.711 176.300 0.176 0.000 1.137 53 D CA -0.061 54.005 54.000 0.110 0.000 0.879 53 D CB 1.926 42.762 40.800 0.060 0.000 1.181 53 D HN 0.383 nan 8.370 nan 0.000 0.448 54 I N 1.101 121.761 120.570 0.151 0.000 2.163 54 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 54 I C 2.354 178.480 176.117 0.014 0.000 1.085 54 I CA 1.217 62.556 61.300 0.066 0.000 1.347 54 I CB -0.081 37.917 38.000 -0.003 0.000 1.044 54 I HN 0.522 nan 8.210 nan 0.000 0.408 55 E N 0.745 120.962 120.200 0.028 0.000 2.033 55 E HA -0.310 4.039 4.350 -0.000 0.000 0.199 55 E C 2.135 178.743 176.600 0.013 0.000 1.011 55 E CA 2.725 59.137 56.400 0.020 0.000 0.815 55 E CB -0.040 29.675 29.700 0.024 0.000 0.755 55 E HN 0.602 nan 8.360 nan 0.000 0.451 56 T N -1.695 112.874 114.554 0.025 0.000 2.904 56 T HA 0.065 4.415 4.350 -0.000 0.000 0.267 56 T C 1.956 176.665 174.700 0.014 0.000 1.059 56 T CA 1.051 63.161 62.100 0.018 0.000 1.137 56 T CB -0.221 68.662 68.868 0.025 0.000 0.879 56 T HN 0.240 nan 8.240 nan 0.000 0.467 57 A N 1.746 124.584 122.820 0.031 0.000 1.933 57 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 57 A C 2.614 180.166 177.584 -0.053 0.000 1.175 57 A CA 2.036 54.072 52.037 -0.002 0.000 0.628 57 A CB -1.485 17.493 19.000 -0.036 0.000 0.814 57 A HN 0.556 nan 8.150 nan 0.000 0.444 58 T N 0.700 115.232 114.554 -0.037 0.000 2.720 58 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 58 T C 1.784 176.487 174.700 0.005 0.000 1.037 58 T CA 1.573 63.697 62.100 0.040 0.000 1.144 58 T CB -0.411 68.488 68.868 0.053 0.000 0.864 58 T HN 0.392 nan 8.240 nan 0.000 0.444 59 L N 0.626 121.823 121.223 -0.044 0.000 2.056 59 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 59 L C 2.665 179.457 176.870 -0.129 0.000 1.078 59 L CA 0.790 55.574 54.840 -0.094 0.000 0.749 59 L CB -0.704 41.321 42.059 -0.058 0.000 0.901 59 L HN 0.142 nan 8.230 nan 0.000 0.433 60 V N 0.196 120.061 119.914 -0.083 0.000 2.358 60 V HA -0.158 3.961 4.120 -0.000 0.000 0.246 60 V C 2.656 178.683 176.094 -0.112 0.000 1.047 60 V CA 1.899 64.151 62.300 -0.081 0.000 1.035 60 V CB -1.278 30.522 31.823 -0.038 0.000 0.658 60 V HN 0.550 nan 8.190 nan 0.000 0.452 61 G N -0.203 108.543 108.800 -0.091 0.000 2.442 61 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.219 61 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.219 61 G C 1.616 176.336 174.900 -0.301 0.000 1.141 61 G CA 1.207 46.272 45.100 -0.058 0.000 0.763 61 G HN 0.513 nan 8.290 nan 0.000 0.554 62 K N 0.084 120.044 120.400 -0.734 0.000 2.032 62 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 62 K C 2.623 178.869 176.600 -0.591 0.000 1.048 62 K CA 1.652 57.088 56.287 -1.417 0.000 0.927 62 K CB -0.211 31.660 32.500 -1.048 0.000 0.712 62 K HN 0.385 nan 8.250 nan 0.000 0.441 63 Q N 0.113 119.732 119.800 -0.301 0.000 2.119 63 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 63 Q C 2.185 178.166 176.000 -0.033 0.000 0.972 63 Q CA 1.501 57.229 55.803 -0.124 0.000 0.847 63 Q CB -0.070 28.617 28.738 -0.085 0.000 0.903 63 Q HN 0.406 nan 8.270 nan 0.000 0.433 64 I N -0.158 120.379 120.570 -0.054 0.000 2.163 64 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 64 I C 2.228 178.422 176.117 0.128 0.000 1.081 64 I CA 0.858 62.170 61.300 0.020 0.000 1.353 64 I CB -0.299 37.693 38.000 -0.014 0.000 1.054 64 I HN 0.011 nan 8.210 nan 0.000 0.407 65 V N 0.729 120.681 119.914 0.063 0.000 2.332 65 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 65 V C 2.356 178.524 176.094 0.124 0.000 1.055 65 V CA 1.953 64.335 62.300 0.136 0.000 1.038 65 V CB -0.673 31.303 31.823 0.255 0.000 0.651 65 V HN 0.431 nan 8.190 nan 0.000 0.450 66 E N -1.352 118.880 120.200 0.055 0.000 2.110 66 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 66 E C 1.912 178.572 176.600 0.100 0.000 0.988 66 E CA 1.649 58.084 56.400 0.058 0.000 0.804 66 E CB -0.229 29.477 29.700 0.011 0.000 0.745 66 E HN 0.783 nan 8.360 nan 0.000 0.458 67 W N 1.099 122.383 121.300 -0.027 0.000 2.358 67 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 67 W C 1.752 178.271 176.519 -0.000 0.000 1.208 67 W CA 1.226 58.562 57.345 -0.014 0.000 1.274 67 W CB -0.087 29.362 29.460 -0.019 0.000 1.138 67 W HN -0.043 nan 8.180 nan 0.000 0.515 68 I N 0.309 121.035 120.570 0.260 0.000 2.142 68 I HA -0.353 3.817 4.170 -0.000 0.000 0.240 68 I C 2.390 178.485 176.117 -0.037 0.000 1.078 68 I CA 1.488 62.862 61.300 0.124 0.000 1.343 68 I CB -0.707 37.421 38.000 0.213 0.000 1.046 68 I HN -0.040 nan 8.210 nan 0.000 0.405 69 L N 0.354 121.579 121.223 0.004 0.000 2.131 69 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 69 L C 2.563 179.387 176.870 -0.077 0.000 1.092 69 L CA 1.317 56.148 54.840 -0.015 0.000 0.759 69 L CB -0.630 41.447 42.059 0.029 0.000 0.903 69 L HN 0.241 nan 8.230 nan 0.000 0.435 70 K N 0.134 120.456 120.400 -0.130 0.000 2.057 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 70 K C 1.933 178.384 176.600 -0.248 0.000 1.049 70 K CA 1.163 57.342 56.287 -0.179 0.000 0.931 70 K CB 0.134 32.506 32.500 -0.214 0.000 0.714 70 K HN 0.217 nan 8.250 nan 0.000 0.440 71 E N 0.770 120.742 120.200 -0.380 0.000 2.274 71 E HA -0.057 4.292 4.350 -0.000 0.000 0.194 71 E C 0.507 176.986 176.600 -0.201 0.000 0.996 71 E CA 0.598 56.770 56.400 -0.380 0.000 0.840 71 E CB 0.190 29.526 29.700 -0.606 0.000 0.772 71 E HN 0.346 nan 8.360 nan 0.000 0.491 72 E N 0.000 120.115 120.200 -0.142 0.000 2.725 72 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 72 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 72 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440