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 2g5l_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYXX XXXXXXXXYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKXXXXN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.741 174.900 -0.265 0.000 0.946 16 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 17 I N 1.871 122.148 120.570 -0.488 0.000 2.400 17 I HA 0.064 4.234 4.170 0.000 0.000 0.248 17 I C 1.204 177.263 176.117 -0.097 0.000 1.109 17 I CA 0.879 61.959 61.300 -0.367 0.000 1.425 17 I CB -0.127 37.475 38.000 -0.663 0.000 1.094 17 I HN -0.044 nan 8.210 nan 0.000 0.425 18 T N 1.978 116.404 114.554 -0.213 0.000 2.871 18 T HA 0.395 4.745 4.350 0.000 0.000 0.296 18 T C 0.277 174.867 174.700 -0.183 0.000 0.998 18 T CA 0.851 62.828 62.100 -0.205 0.000 1.162 18 T CB 0.400 69.156 68.868 -0.187 0.000 0.947 18 T HN 0.672 nan 8.240 nan 0.000 0.536 19 G N 2.641 111.295 108.800 -0.244 0.000 2.340 19 G HA2 0.235 4.195 3.960 0.000 0.000 0.282 19 G HA3 0.235 4.195 3.960 0.000 0.000 0.282 19 G C -0.855 173.791 174.900 -0.424 0.000 1.312 19 G CA -0.978 43.926 45.100 -0.327 0.000 0.942 19 G HN 0.659 nan 8.290 nan 0.000 0.495 20 T N 0.592 114.843 114.554 -0.505 0.000 2.799 20 T HA 0.600 4.950 4.350 0.000 0.000 0.286 20 T C -1.045 173.193 174.700 -0.770 0.000 0.973 20 T CA 0.332 62.101 62.100 -0.551 0.000 1.035 20 T CB 0.806 69.405 68.868 -0.448 0.000 0.932 20 T HN 0.442 nan 8.240 nan 0.000 0.469 21 W N 1.795 122.766 121.300 -0.548 0.000 2.844 21 W HA 0.601 5.261 4.660 -0.000 0.000 0.340 21 W C -1.248 175.081 176.519 -0.317 0.000 1.093 21 W CA -0.919 56.267 57.345 -0.265 0.000 1.212 21 W CB 1.268 30.756 29.460 0.047 0.000 1.422 21 W HN 0.556 nan 8.180 nan 0.000 0.515 22 Y N 1.662 122.270 120.300 0.513 0.000 2.350 22 Y HA 0.239 4.789 4.550 0.000 0.000 0.338 22 Y C 0.571 176.682 175.900 0.352 0.000 0.961 22 Y CA -1.369 56.938 58.100 0.345 0.000 1.100 22 Y CB 1.171 39.732 38.460 0.169 0.000 1.179 22 Y HN 0.497 nan 8.280 nan 0.000 0.454 23 N N 0.941 119.829 118.700 0.313 0.000 2.366 23 N HA 0.087 4.827 4.740 0.000 0.000 0.277 23 N C 0.145 175.684 175.510 0.048 0.000 1.275 23 N CA -0.686 52.310 53.050 -0.090 0.000 0.964 23 N CB 0.759 39.025 38.487 -0.368 0.000 1.167 23 N HN 0.465 nan 8.380 nan 0.000 0.568 24 Q N -0.340 119.451 119.800 -0.015 0.000 2.280 24 Q HA 0.247 4.587 4.340 0.000 0.000 0.202 24 Q C 0.318 176.339 176.000 0.035 0.000 0.903 24 Q CA 0.366 56.189 55.803 0.033 0.000 0.948 24 Q CB -0.080 28.677 28.738 0.031 0.000 1.058 24 Q HN 0.604 nan 8.270 nan 0.000 0.493 25 L N -1.847 119.402 121.223 0.043 0.000 3.229 25 L HA 0.365 4.705 4.340 0.000 0.000 0.286 25 L C 0.984 177.891 176.870 0.062 0.000 1.239 25 L CA 0.229 55.096 54.840 0.044 0.000 1.035 25 L CB 0.929 43.009 42.059 0.034 0.000 1.408 25 L HN 0.268 nan 8.230 nan 0.000 0.593 26 G N -0.845 108.006 108.800 0.085 0.000 2.561 26 G HA2 -0.251 3.709 3.960 0.000 0.000 0.203 26 G HA3 -0.251 3.709 3.960 0.000 0.000 0.203 26 G C 0.366 175.356 174.900 0.150 0.000 1.101 26 G CA -0.038 45.121 45.100 0.099 0.000 0.711 26 G HN 0.198 nan 8.290 nan 0.000 0.511 27 S N 1.341 117.134 115.700 0.155 0.000 2.559 27 S HA 0.469 4.939 4.470 0.000 0.000 0.282 27 S C 0.125 174.787 174.600 0.103 0.000 1.336 27 S CA 1.108 59.390 58.200 0.137 0.000 1.037 27 S CB 1.090 64.441 63.200 0.251 0.000 0.853 27 S HN 0.745 nan 8.310 nan 0.000 0.523 28 T N 2.969 117.467 114.554 -0.094 0.000 2.881 28 T HA 0.494 4.844 4.350 0.000 0.000 0.290 28 T C -1.229 173.266 174.700 -0.341 0.000 1.000 28 T CA -0.386 61.632 62.100 -0.137 0.000 0.978 28 T CB 0.744 69.586 68.868 -0.044 0.000 0.997 28 T HN 0.447 nan 8.240 nan 0.000 0.443 29 F N 5.199 124.867 119.950 -0.471 0.000 2.496 29 F HA 0.668 5.195 4.527 0.000 0.000 0.341 29 F C -0.941 174.647 175.800 -0.352 0.000 1.134 29 F CA -2.030 55.665 58.000 -0.509 0.000 0.968 29 F CB 0.543 39.191 39.000 -0.587 0.000 1.205 29 F HN 0.588 nan 8.300 nan 0.000 0.436 30 I N 8.654 128.965 120.570 -0.433 0.000 2.321 30 I HA 0.702 4.872 4.170 0.000 0.000 0.291 30 I C -1.474 174.277 176.117 -0.611 0.000 0.998 30 I CA -0.649 60.365 61.300 -0.477 0.000 1.227 30 I CB 1.088 38.918 38.000 -0.283 0.000 1.368 30 I HN 0.486 nan 8.210 nan 0.000 0.466 31 V N 2.719 122.205 119.914 -0.713 0.000 2.789 31 V HA 0.681 4.801 4.120 0.000 0.000 0.311 31 V C -0.400 175.438 176.094 -0.426 0.000 1.073 31 V CA -0.219 61.662 62.300 -0.699 0.000 0.921 31 V CB 1.673 32.780 31.823 -1.194 0.000 1.009 31 V HN 0.753 nan 8.190 nan 0.000 0.426 32 T N 3.816 118.179 114.554 -0.318 0.000 2.792 32 T HA 0.772 5.122 4.350 0.000 0.000 0.280 32 T C 0.024 174.592 174.700 -0.220 0.000 0.990 32 T CA 0.127 62.088 62.100 -0.231 0.000 0.960 32 T CB 1.400 70.175 68.868 -0.155 0.000 0.939 32 T HN 1.395 nan 8.240 nan 0.000 0.439 33 A N 2.921 125.588 122.820 -0.254 0.000 2.260 33 A HA 0.710 5.030 4.320 0.000 0.000 0.312 33 A C 0.834 178.400 177.584 -0.030 0.000 1.321 33 A CA -0.624 51.248 52.037 -0.275 0.000 0.928 33 A CB 0.052 18.627 19.000 -0.708 0.000 1.158 33 A HN 0.933 nan 8.150 nan 0.000 0.542 34 G N 0.618 109.488 108.800 0.117 0.000 2.539 34 G HA2 0.462 4.422 3.960 0.000 0.000 0.258 34 G HA3 0.462 4.422 3.960 0.000 0.000 0.258 34 G C 1.105 176.110 174.900 0.176 0.000 1.202 34 G CA 0.103 45.269 45.100 0.111 0.000 0.851 34 G HN 1.282 nan 8.290 nan 0.000 0.556 35 A N 0.471 123.344 122.820 0.088 0.000 1.978 35 A HA -0.061 4.259 4.320 0.000 0.000 0.220 35 A C 1.620 179.219 177.584 0.025 0.000 1.170 35 A CA 1.924 54.002 52.037 0.068 0.000 0.636 35 A CB -0.076 18.942 19.000 0.030 0.000 0.810 35 A HN 0.500 nan 8.150 nan 0.000 0.448 36 D N -2.195 118.205 120.400 0.000 0.000 2.363 36 D HA 0.345 4.985 4.640 0.000 0.000 0.214 36 D C 1.146 177.366 176.300 -0.132 0.000 1.093 36 D CA 0.971 54.936 54.000 -0.058 0.000 0.837 36 D CB 0.506 41.287 40.800 -0.031 0.000 0.948 36 D HN 0.580 nan 8.370 nan 0.000 0.507 37 G N 0.313 109.001 108.800 -0.187 0.000 2.205 37 G HA2 -0.099 3.861 3.960 0.000 0.000 0.180 37 G HA3 -0.099 3.861 3.960 0.000 0.000 0.180 37 G C 0.478 175.391 174.900 0.022 0.000 1.004 37 G CA -0.100 44.769 45.100 -0.386 0.000 0.670 37 G HN 0.502 nan 8.290 nan 0.000 0.496 38 A N 0.636 123.542 122.820 0.143 0.000 2.401 38 A HA 0.747 5.067 4.320 0.000 0.000 0.259 38 A C 0.254 177.965 177.584 0.210 0.000 1.103 38 A CA 0.117 52.245 52.037 0.151 0.000 0.789 38 A CB 0.377 19.424 19.000 0.078 0.000 1.035 38 A HN 0.776 nan 8.150 nan 0.000 0.491 39 L N 2.661 123.976 121.223 0.153 0.000 2.313 39 L HA 0.615 4.955 4.340 0.000 0.000 0.283 39 L C 0.327 177.200 176.870 0.005 0.000 1.013 39 L CA -0.411 54.453 54.840 0.041 0.000 0.816 39 L CB 2.000 44.096 42.059 0.062 0.000 1.236 39 L HN 0.918 nan 8.230 nan 0.000 0.419 40 T N -0.624 113.890 114.554 -0.068 0.000 2.896 40 T HA 0.951 5.301 4.350 0.000 0.000 0.297 40 T C -0.157 174.463 174.700 -0.134 0.000 1.108 40 T CA -0.234 61.827 62.100 -0.064 0.000 1.004 40 T CB 2.661 71.502 68.868 -0.044 0.000 1.159 40 T HN 0.927 nan 8.240 nan 0.000 0.499 41 G N 0.663 109.400 108.800 -0.104 0.000 2.398 41 G HA2 0.507 4.467 3.960 0.000 0.000 0.251 41 G HA3 0.507 4.467 3.960 0.000 0.000 0.251 41 G C -0.823 174.037 174.900 -0.065 0.000 1.277 41 G CA -0.022 44.994 45.100 -0.140 0.000 0.927 41 G HN 1.764 nan 8.290 nan 0.000 0.477 42 T N -2.567 111.949 114.554 -0.063 0.000 2.900 42 T HA 0.722 5.072 4.350 0.000 0.000 0.303 42 T C -1.103 173.670 174.700 0.122 0.000 1.142 42 T CA -0.556 61.570 62.100 0.043 0.000 1.007 42 T CB 2.516 71.392 68.868 0.014 0.000 1.156 42 T HN 1.170 nan 8.240 nan 0.000 0.490 55 V N 3.849 123.847 119.914 0.141 0.000 2.655 55 V HA 0.271 4.391 4.120 0.000 0.000 0.300 55 V C -0.286 175.846 176.094 0.062 0.000 1.044 55 V CA -0.032 62.311 62.300 0.072 0.000 1.095 55 V CB 0.562 32.409 31.823 0.039 0.000 0.952 55 V HN 0.514 nan 8.190 nan 0.000 0.485 56 L N 4.015 125.278 121.223 0.067 0.000 2.356 56 L HA 0.936 5.276 4.340 0.000 0.000 0.277 56 L C -0.150 176.765 176.870 0.075 0.000 0.996 56 L CA -0.123 54.774 54.840 0.095 0.000 0.822 56 L CB 2.012 44.140 42.059 0.115 0.000 1.256 56 L HN 0.694 nan 8.230 nan 0.000 0.413 57 T N 0.628 115.256 114.554 0.122 0.000 2.876 57 T HA 0.991 5.341 4.350 0.000 0.000 0.289 57 T C -0.068 174.743 174.700 0.184 0.000 1.014 57 T CA -0.049 62.118 62.100 0.111 0.000 0.986 57 T CB 1.644 70.554 68.868 0.071 0.000 1.021 57 T HN 1.190 nan 8.240 nan 0.000 0.458 58 G N 1.555 110.468 108.800 0.189 0.000 2.731 58 G HA2 0.732 4.692 3.960 0.000 0.000 0.309 58 G HA3 0.732 4.692 3.960 0.000 0.000 0.309 58 G C -1.692 173.326 174.900 0.196 0.000 1.273 58 G CA -1.045 44.197 45.100 0.236 0.000 0.798 58 G HN 0.742 nan 8.290 nan 0.000 0.509 59 R N -1.117 119.517 120.500 0.224 0.000 2.740 59 R HA 0.573 4.913 4.340 0.000 0.000 0.273 59 R C -1.718 174.753 176.300 0.286 0.000 0.998 59 R CA -0.640 55.580 56.100 0.200 0.000 0.900 59 R CB 1.670 32.032 30.300 0.105 0.000 1.223 59 R HN 0.864 nan 8.270 nan 0.000 0.466 60 Y N -2.115 118.222 120.300 0.061 0.000 2.588 60 Y HA 0.443 4.993 4.550 -0.000 0.000 0.343 60 Y C -0.786 175.140 175.900 0.043 0.000 1.065 60 Y CA -1.635 56.501 58.100 0.060 0.000 1.038 60 Y CB 1.075 39.560 38.460 0.042 0.000 1.297 60 Y HN 0.434 nan 8.280 nan 0.000 0.467 61 D N 1.528 121.900 120.400 -0.048 0.000 2.342 61 D HA 0.115 4.755 4.640 0.000 0.000 0.260 61 D C 0.675 176.824 176.300 -0.251 0.000 1.278 61 D CA 0.563 54.483 54.000 -0.133 0.000 0.910 61 D CB 0.861 41.675 40.800 0.023 0.000 1.079 61 D HN 0.686 nan 8.370 nan 0.000 0.496 62 S N 2.288 117.713 115.700 -0.458 0.000 2.593 62 S HA 0.246 4.716 4.470 0.000 0.000 0.217 62 S C 0.782 175.340 174.600 -0.070 0.000 0.966 62 S CA -0.146 57.842 58.200 -0.355 0.000 0.914 62 S CB 0.324 63.270 63.200 -0.423 0.000 0.776 62 S HN 0.456 nan 8.310 nan 0.000 0.523 63 A N 2.520 125.315 122.820 -0.042 0.000 3.370 63 A HA 0.572 4.892 4.320 0.000 0.000 0.295 63 A C -2.653 174.950 177.584 0.031 0.000 1.030 63 A CA -1.258 50.783 52.037 0.007 0.000 0.883 63 A CB 0.356 19.351 19.000 -0.008 0.000 1.191 63 A HN 0.361 nan 8.150 nan 0.000 0.507 64 P HA 0.384 nan 4.420 nan 0.000 0.272 64 P C 0.416 177.755 177.300 0.064 0.000 1.240 64 P CA 0.039 63.187 63.100 0.079 0.000 0.791 64 P CB 0.782 32.559 31.700 0.129 0.000 0.978 65 A N 1.272 124.127 122.820 0.057 0.000 2.466 65 A HA 0.283 4.603 4.320 0.000 0.000 0.238 65 A C 1.130 178.746 177.584 0.053 0.000 1.074 65 A CA 0.418 52.483 52.037 0.047 0.000 0.774 65 A CB -0.639 18.386 19.000 0.040 0.000 1.015 65 A HN 0.648 nan 8.150 nan 0.000 0.498 66 T N -1.665 112.915 114.554 0.043 0.000 3.258 66 T HA 0.243 4.593 4.350 0.000 0.000 0.263 66 T C -0.060 174.662 174.700 0.036 0.000 0.983 66 T CA 0.359 62.485 62.100 0.043 0.000 0.907 66 T CB -0.320 68.571 68.868 0.038 0.000 1.096 66 T HN 0.671 nan 8.240 nan 0.000 0.556 67 D N 0.050 120.471 120.400 0.035 0.000 2.424 67 D HA 0.294 4.934 4.640 0.000 0.000 0.220 67 D C 1.548 177.864 176.300 0.028 0.000 1.150 67 D CA -0.036 53.981 54.000 0.028 0.000 0.831 67 D CB -0.380 40.435 40.800 0.025 0.000 0.981 67 D HN 0.474 nan 8.370 nan 0.000 0.500 68 G N -0.336 108.484 108.800 0.032 0.000 2.175 68 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 68 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 68 G C 0.351 175.269 174.900 0.030 0.000 0.982 68 G CA 0.113 45.230 45.100 0.028 0.000 0.641 68 G HN 0.393 nan 8.290 nan 0.000 0.527 69 S N 0.813 116.535 115.700 0.037 0.000 2.576 69 S HA 0.547 5.017 4.470 0.000 0.000 0.276 69 S C 1.226 175.859 174.600 0.055 0.000 1.339 69 S CA 0.180 58.406 58.200 0.043 0.000 1.039 69 S CB 1.245 64.473 63.200 0.046 0.000 0.902 69 S HN 1.214 nan 8.310 nan 0.000 0.516 70 G N 1.277 110.109 108.800 0.053 0.000 2.683 70 G HA2 0.356 4.316 3.960 0.000 0.000 0.260 70 G HA3 0.356 4.316 3.960 0.000 0.000 0.260 70 G C -0.571 174.406 174.900 0.129 0.000 1.238 70 G CA -0.431 44.712 45.100 0.072 0.000 0.934 70 G HN 0.589 nan 8.290 nan 0.000 0.534 71 T N 0.817 115.494 114.554 0.205 0.000 2.770 71 T HA 0.556 4.906 4.350 0.000 0.000 0.297 71 T C 0.575 175.409 174.700 0.224 0.000 0.997 71 T CA 0.001 62.250 62.100 0.248 0.000 0.949 71 T CB 1.067 70.159 68.868 0.374 0.000 0.941 71 T HN 0.817 nan 8.240 nan 0.000 0.457 72 A N 3.971 126.893 122.820 0.169 0.000 2.462 72 A HA 0.676 4.996 4.320 0.000 0.000 0.243 72 A C -0.163 177.537 177.584 0.193 0.000 1.076 72 A CA -0.233 51.894 52.037 0.150 0.000 0.773 72 A CB -0.281 18.780 19.000 0.102 0.000 1.010 72 A HN 0.840 nan 8.150 nan 0.000 0.493 73 L N -1.183 120.155 121.223 0.192 0.000 2.838 73 L HA 1.008 5.348 4.340 0.000 0.000 0.266 73 L C -0.208 176.786 176.870 0.207 0.000 1.040 73 L CA 0.010 54.997 54.840 0.244 0.000 0.906 73 L CB 1.168 43.412 42.059 0.308 0.000 1.501 73 L HN 1.275 nan 8.230 nan 0.000 0.407 74 G N -1.281 107.671 108.800 0.254 0.000 2.673 74 G HA2 0.668 4.628 3.960 0.000 0.000 0.292 74 G HA3 0.668 4.628 3.960 0.000 0.000 0.292 74 G C -2.454 172.649 174.900 0.339 0.000 1.450 74 G CA -0.084 45.121 45.100 0.175 0.000 0.837 74 G HN 1.508 nan 8.290 nan 0.000 0.505 75 W N -0.433 120.936 121.300 0.114 0.000 3.074 75 W HA 0.812 5.472 4.660 0.000 0.000 0.332 75 W C -1.090 175.522 176.519 0.155 0.000 1.253 75 W CA -1.261 56.142 57.345 0.097 0.000 1.180 75 W CB 1.053 30.540 29.460 0.045 0.000 1.445 75 W HN 0.605 nan 8.180 nan 0.000 0.573 76 T N 1.744 116.487 114.554 0.314 0.000 2.876 76 T HA 0.622 4.973 4.350 0.000 0.000 0.289 76 T C -1.447 173.345 174.700 0.153 0.000 1.014 76 T CA -0.651 61.541 62.100 0.153 0.000 0.986 76 T CB 1.841 70.736 68.868 0.045 0.000 1.021 76 T HN 0.441 nan 8.240 nan 0.000 0.458 77 V N 2.128 122.018 119.914 -0.041 0.000 2.444 77 V HA 0.727 4.847 4.120 0.000 0.000 0.294 77 V C 0.043 175.711 176.094 -0.710 0.000 1.022 77 V CA -1.014 61.046 62.300 -0.400 0.000 0.850 77 V CB 1.487 32.849 31.823 -0.768 0.000 0.992 77 V HN 1.114 nan 8.190 nan 0.000 0.426 78 A N 3.928 126.461 122.820 -0.478 0.000 2.301 78 A HA 0.537 4.857 4.320 0.000 0.000 0.298 78 A C -0.384 176.923 177.584 -0.461 0.000 1.185 78 A CA -0.397 51.395 52.037 -0.410 0.000 0.830 78 A CB 0.181 19.095 19.000 -0.144 0.000 1.112 78 A HN 0.954 nan 8.150 nan 0.000 0.508 79 W N 2.814 124.016 121.300 -0.164 0.000 2.564 79 W HA 0.311 4.971 4.660 0.000 0.000 0.447 79 W C 0.835 177.317 176.519 -0.061 0.000 0.701 79 W CA -0.037 57.082 57.345 -0.376 0.000 2.223 79 W CB 0.068 29.269 29.460 -0.433 0.000 0.990 79 W HN 0.674 nan 8.180 nan 0.000 0.698 86 A N 2.158 124.874 122.820 -0.173 0.000 2.275 86 A HA 0.186 4.506 4.320 0.000 0.000 0.212 86 A C 0.102 177.657 177.584 -0.049 0.000 1.201 86 A CA 0.233 52.213 52.037 -0.094 0.000 0.843 86 A CB -0.488 18.474 19.000 -0.062 0.000 0.873 86 A HN 0.767 nan 8.150 nan 0.000 0.492 87 H N 0.474 119.595 119.070 0.086 0.000 2.672 87 H HA -0.153 4.403 4.556 -0.000 0.000 0.325 87 H C 0.056 175.418 175.328 0.057 0.000 1.158 87 H CA 0.986 57.070 56.048 0.060 0.000 1.134 87 H CB -2.143 27.640 29.762 0.035 0.000 1.553 87 H HN 0.849 nan 8.280 nan 0.000 0.419 88 S N -1.707 114.075 115.700 0.137 0.000 2.611 88 S HA 0.889 5.359 4.470 0.000 0.000 0.268 88 S C -0.930 173.777 174.600 0.178 0.000 1.156 88 S CA -0.507 57.783 58.200 0.151 0.000 0.817 88 S CB 2.848 66.131 63.200 0.139 0.000 1.122 88 S HN 1.048 nan 8.310 nan 0.000 0.466 89 A N 0.689 123.577 122.820 0.114 0.000 2.547 89 A HA 0.821 5.141 4.320 0.000 0.000 0.297 89 A C -0.670 176.885 177.584 -0.048 0.000 1.056 89 A CA -0.704 51.292 52.037 -0.069 0.000 0.688 89 A CB 1.646 20.583 19.000 -0.105 0.000 1.282 89 A HN 0.898 nan 8.150 nan 0.000 0.400 90 T N 2.128 116.584 114.554 -0.163 0.000 2.823 90 T HA 0.688 5.038 4.350 0.000 0.000 0.279 90 T C 0.052 174.518 174.700 -0.391 0.000 0.998 90 T CA -0.081 61.815 62.100 -0.339 0.000 0.994 90 T CB 1.345 69.830 68.868 -0.639 0.000 0.960 90 T HN 1.011 nan 8.240 nan 0.000 0.448 91 T N 0.398 114.732 114.554 -0.366 0.000 2.797 91 T HA 0.571 4.921 4.350 0.000 0.000 0.279 91 T C -0.831 173.639 174.700 -0.385 0.000 0.991 91 T CA -0.883 61.061 62.100 -0.261 0.000 0.979 91 T CB 0.993 69.780 68.868 -0.136 0.000 0.943 91 T HN 0.539 nan 8.240 nan 0.000 0.444 92 W N 1.883 122.821 121.300 -0.603 0.000 2.478 92 W HA 0.566 5.226 4.660 -0.000 0.000 0.318 92 W C 0.131 176.327 176.519 -0.539 0.000 1.062 92 W CA -0.845 56.100 57.345 -0.667 0.000 1.210 92 W CB 2.144 30.734 29.460 -1.451 0.000 1.325 92 W HN 0.702 nan 8.180 nan 0.000 0.496 93 S N 2.018 117.677 115.700 -0.069 0.000 2.519 93 S HA 0.867 5.337 4.470 0.000 0.000 0.309 93 S C -0.138 174.484 174.600 0.036 0.000 1.100 93 S CA -0.019 58.167 58.200 -0.022 0.000 1.059 93 S CB 1.291 64.480 63.200 -0.019 0.000 1.008 93 S HN 0.760 nan 8.310 nan 0.000 0.478 94 G N 2.794 111.638 108.800 0.074 0.000 2.435 94 G HA2 0.511 4.471 3.960 0.000 0.000 0.296 94 G HA3 0.511 4.471 3.960 0.000 0.000 0.296 94 G C -2.127 172.853 174.900 0.133 0.000 1.240 94 G CA -0.646 44.520 45.100 0.110 0.000 0.872 94 G HN 0.886 nan 8.290 nan 0.000 0.480 95 Q N -1.154 118.732 119.800 0.143 0.000 2.345 95 Q HA 0.600 4.941 4.340 0.000 0.000 0.275 95 Q C -1.859 174.239 176.000 0.163 0.000 1.063 95 Q CA -1.050 54.846 55.803 0.154 0.000 0.819 95 Q CB 2.664 31.471 28.738 0.115 0.000 1.356 95 Q HN 0.750 nan 8.270 nan 0.000 0.418 96 Y N 1.896 122.231 120.300 0.057 0.000 2.335 96 Y HA 0.507 5.057 4.550 0.000 0.000 0.331 96 Y C -1.364 174.582 175.900 0.077 0.000 1.094 96 Y CA -0.346 57.769 58.100 0.025 0.000 1.253 96 Y CB 1.208 39.666 38.460 -0.002 0.000 1.203 96 Y HN 0.493 nan 8.280 nan 0.000 0.508 97 V N 7.375 126.912 119.914 -0.629 0.000 2.444 97 V HA 0.535 4.655 4.120 0.000 0.000 0.294 97 V C 0.599 176.235 176.094 -0.763 0.000 1.022 97 V CA -0.391 61.592 62.300 -0.528 0.000 0.850 97 V CB 0.967 32.685 31.823 -0.174 0.000 0.992 97 V HN 1.083 nan 8.190 nan 0.000 0.426 98 G N 2.479 110.900 108.800 -0.631 0.000 2.508 98 G HA2 0.717 4.677 3.960 0.000 0.000 0.278 98 G HA3 0.717 4.677 3.960 0.000 0.000 0.278 98 G C 0.348 175.218 174.900 -0.049 0.000 1.389 98 G CA 0.246 45.184 45.100 -0.269 0.000 1.050 98 G HN 1.639 nan 8.290 nan 0.000 0.522 99 G N -2.298 106.533 108.800 0.050 0.000 2.549 99 G HA2 0.337 4.297 3.960 0.000 0.000 0.404 99 G HA3 0.337 4.297 3.960 0.000 0.000 0.404 99 G C 1.054 175.987 174.900 0.054 0.000 1.292 99 G CA 0.595 45.723 45.100 0.047 0.000 0.935 99 G HN 1.719 nan 8.290 nan 0.000 0.512 100 A N -0.575 122.270 122.820 0.041 0.000 1.972 100 A HA 0.196 4.516 4.320 0.000 0.000 0.219 100 A C 1.552 179.163 177.584 0.045 0.000 1.169 100 A CA 2.532 54.591 52.037 0.037 0.000 0.635 100 A CB -0.338 18.679 19.000 0.028 0.000 0.810 100 A HN 1.630 nan 8.150 nan 0.000 0.446 101 E N 0.353 120.585 120.200 0.053 0.000 3.351 101 E HA 0.558 4.908 4.350 0.000 0.000 0.220 101 E C -0.111 176.549 176.600 0.101 0.000 1.150 101 E CA -0.132 56.311 56.400 0.071 0.000 1.359 101 E CB -1.008 28.728 29.700 0.059 0.000 1.365 101 E HN 0.337 nan 8.360 nan 0.000 0.434 102 A N 2.308 125.206 122.820 0.130 0.000 2.520 102 A HA 0.432 4.752 4.320 0.000 0.000 0.235 102 A C 0.111 177.910 177.584 0.358 0.000 1.065 102 A CA -0.059 52.097 52.037 0.199 0.000 0.764 102 A CB 0.359 19.548 19.000 0.315 0.000 1.002 102 A HN 0.376 nan 8.150 nan 0.000 0.502 103 R N 0.497 121.176 120.500 0.298 0.000 2.740 103 R HA 0.534 4.874 4.340 0.000 0.000 0.273 103 R C -1.547 174.835 176.300 0.138 0.000 0.998 103 R CA -0.562 55.737 56.100 0.331 0.000 0.900 103 R CB 1.591 32.003 30.300 0.188 0.000 1.223 103 R HN 0.680 nan 8.270 nan 0.000 0.466 104 I N 2.058 122.683 120.570 0.093 0.000 2.382 104 I HA 0.314 4.484 4.170 0.000 0.000 0.285 104 I C -0.465 175.821 176.117 0.282 0.000 1.007 104 I CA -0.573 60.766 61.300 0.066 0.000 1.142 104 I CB 1.465 39.354 38.000 -0.184 0.000 1.289 104 I HN 0.348 nan 8.210 nan 0.000 0.453 105 N N 4.474 123.301 118.700 0.212 0.000 2.422 105 N HA 0.512 5.252 4.740 0.000 0.000 0.266 105 N C -0.557 175.089 175.510 0.227 0.000 1.007 105 N CA -0.439 52.739 53.050 0.213 0.000 0.941 105 N CB 1.537 40.105 38.487 0.134 0.000 1.115 105 N HN 0.608 nan 8.380 nan 0.000 0.492 106 T N -0.924 113.799 114.554 0.282 0.000 2.909 106 T HA 0.321 4.671 4.350 0.000 0.000 0.299 106 T C -0.999 173.841 174.700 0.234 0.000 1.073 106 T CA -1.072 61.195 62.100 0.278 0.000 0.999 106 T CB 1.660 70.793 68.868 0.442 0.000 1.098 106 T HN 0.123 nan 8.240 nan 0.000 0.477 107 Q N 2.064 121.920 119.800 0.093 0.000 2.222 107 Q HA 0.425 4.765 4.340 0.000 0.000 0.252 107 Q C -0.517 175.461 176.000 -0.037 0.000 0.926 107 Q CA -0.564 55.221 55.803 -0.031 0.000 0.899 107 Q CB 1.794 30.480 28.738 -0.086 0.000 1.250 107 Q HN 0.887 nan 8.270 nan 0.000 0.441 108 W N 1.719 122.894 121.300 -0.208 0.000 2.882 108 W HA 0.719 5.379 4.660 0.000 0.000 0.345 108 W C -1.738 174.576 176.519 -0.341 0.000 1.125 108 W CA -1.026 56.045 57.345 -0.455 0.000 1.167 108 W CB 0.776 29.677 29.460 -0.932 0.000 1.431 108 W HN 0.363 nan 8.180 nan 0.000 0.543 109 L N 3.413 124.647 121.223 0.018 0.000 2.385 109 L HA 0.452 4.792 4.340 0.000 0.000 0.273 109 L C -0.939 175.970 176.870 0.065 0.000 0.990 109 L CA -1.051 53.808 54.840 0.031 0.000 0.821 109 L CB 1.944 43.967 42.059 -0.060 0.000 1.279 109 L HN 0.304 nan 8.230 nan 0.000 0.412 110 L N 2.907 124.220 121.223 0.150 0.000 2.318 110 L HA 0.548 4.888 4.340 0.000 0.000 0.277 110 L C -0.473 176.407 176.870 0.016 0.000 1.008 110 L CA 0.268 55.130 54.840 0.036 0.000 0.846 110 L CB 1.574 43.633 42.059 -0.001 0.000 1.220 110 L HN 0.456 nan 8.230 nan 0.000 0.423 111 T N 3.210 117.761 114.554 -0.004 0.000 2.795 111 T HA 0.529 4.879 4.350 0.000 0.000 0.282 111 T C -0.043 174.660 174.700 0.005 0.000 0.980 111 T CA -0.296 61.798 62.100 -0.011 0.000 1.012 111 T CB 1.034 69.892 68.868 -0.017 0.000 0.936 111 T HN 0.658 nan 8.240 nan 0.000 0.457 112 S N 1.669 117.363 115.700 -0.009 0.000 2.578 112 S HA 0.592 5.062 4.470 0.000 0.000 0.283 112 S C 0.813 175.418 174.600 0.008 0.000 1.195 112 S CA -0.885 57.320 58.200 0.008 0.000 1.050 112 S CB 1.282 64.473 63.200 -0.016 0.000 1.012 112 S HN 0.892 nan 8.310 nan 0.000 0.511 113 G N 2.088 110.913 108.800 0.041 0.000 2.343 113 G HA2 0.437 4.397 3.960 0.000 0.000 0.254 113 G HA3 0.437 4.397 3.960 0.000 0.000 0.254 113 G C 0.120 175.017 174.900 -0.005 0.000 1.277 113 G CA -0.165 44.950 45.100 0.025 0.000 0.909 113 G HN 0.715 nan 8.290 nan 0.000 0.502 114 T N -0.998 113.544 114.554 -0.020 0.000 2.865 114 T HA 0.712 5.062 4.350 0.000 0.000 0.294 114 T C 0.522 175.209 174.700 -0.021 0.000 1.119 114 T CA -0.149 61.931 62.100 -0.032 0.000 1.007 114 T CB 1.334 70.167 68.868 -0.058 0.000 1.225 114 T HN 0.834 nan 8.240 nan 0.000 0.515 115 T N -0.769 113.775 114.554 -0.017 0.000 2.795 115 T HA 0.245 4.595 4.350 0.000 0.000 0.314 115 T C 1.112 175.821 174.700 0.014 0.000 1.069 115 T CA -0.288 61.811 62.100 -0.001 0.000 1.071 115 T CB 0.208 69.080 68.868 0.007 0.000 0.988 115 T HN 0.719 nan 8.240 nan 0.000 0.543 116 E N 0.732 120.948 120.200 0.025 0.000 2.110 116 E HA -0.136 4.214 4.350 0.000 0.000 0.193 116 E C 2.479 179.126 176.600 0.078 0.000 0.988 116 E CA 1.116 57.541 56.400 0.043 0.000 0.804 116 E CB -0.430 29.292 29.700 0.037 0.000 0.745 116 E HN 0.827 nan 8.360 nan 0.000 0.458 117 A N 1.582 124.449 122.820 0.079 0.000 1.978 117 A HA -0.167 4.153 4.320 0.000 0.000 0.220 117 A C 1.684 179.392 177.584 0.207 0.000 1.170 117 A CA 1.310 53.423 52.037 0.126 0.000 0.636 117 A CB -0.167 18.888 19.000 0.092 0.000 0.810 117 A HN 0.133 nan 8.150 nan 0.000 0.448 118 N N -0.614 118.144 118.700 0.096 0.000 2.236 118 N HA 0.236 4.976 4.740 0.000 0.000 0.196 118 N C 1.425 176.843 175.510 -0.153 0.000 1.114 118 N CA 0.769 53.803 53.050 -0.027 0.000 0.859 118 N CB 0.089 38.532 38.487 -0.075 0.000 0.982 118 N HN 0.430 nan 8.380 nan 0.000 0.493 119 A N 1.372 124.190 122.820 -0.004 0.000 1.972 119 A HA -0.132 4.188 4.320 0.000 0.000 0.219 119 A C 1.942 179.507 177.584 -0.031 0.000 1.169 119 A CA 0.904 52.929 52.037 -0.019 0.000 0.635 119 A CB -0.955 18.070 19.000 0.041 0.000 0.810 119 A HN 0.637 nan 8.150 nan 0.000 0.446 120 W N 1.397 122.694 121.300 -0.005 0.000 2.364 120 W HA -0.148 4.512 4.660 0.000 0.000 0.281 120 W C 0.879 177.394 176.519 -0.007 0.000 1.219 120 W CA 1.314 58.655 57.345 -0.007 0.000 1.220 120 W CB -0.485 28.970 29.460 -0.007 0.000 1.127 120 W HN 0.501 nan 8.180 nan 0.000 0.556 121 K N 1.365 121.105 120.400 -1.099 0.000 2.699 121 K HA 0.262 4.582 4.320 0.000 0.000 0.210 121 K C 1.070 177.368 176.600 -0.504 0.000 1.076 121 K CA 0.536 56.181 56.287 -1.071 0.000 1.109 121 K CB -0.095 31.377 32.500 -1.713 0.000 0.862 121 K HN -0.024 nan 8.250 nan 0.000 0.470 122 S N -0.599 114.919 115.700 -0.304 0.000 2.593 122 S HA 0.037 4.507 4.470 0.000 0.000 0.217 122 S C 0.202 174.735 174.600 -0.112 0.000 0.966 122 S CA -0.259 57.836 58.200 -0.175 0.000 0.914 122 S CB -0.009 63.124 63.200 -0.112 0.000 0.776 122 S HN 0.199 nan 8.310 nan 0.000 0.523 123 T N 2.492 116.981 114.554 -0.108 0.000 2.840 123 T HA 0.558 4.908 4.350 0.000 0.000 0.287 123 T C -0.629 174.038 174.700 -0.054 0.000 0.991 123 T CA -0.573 61.491 62.100 -0.059 0.000 0.964 123 T CB 1.426 70.267 68.868 -0.046 0.000 0.954 123 T HN 0.182 nan 8.240 nan 0.000 0.438 124 L N 2.766 123.987 121.223 -0.005 0.000 2.379 124 L HA 0.809 5.149 4.340 0.000 0.000 0.269 124 L C -0.073 176.774 176.870 -0.038 0.000 1.084 124 L CA -0.925 53.928 54.840 0.021 0.000 0.802 124 L CB 1.463 43.609 42.059 0.146 0.000 1.175 124 L HN 0.333 nan 8.230 nan 0.000 0.448 125 V N 1.034 120.790 119.914 -0.263 0.000 2.823 125 V HA 0.992 5.112 4.120 0.000 0.000 0.312 125 V C -0.193 175.224 176.094 -1.129 0.000 1.072 125 V CA 0.174 62.109 62.300 -0.608 0.000 0.937 125 V CB 1.857 33.464 31.823 -0.360 0.000 1.013 125 V HN 0.868 nan 8.190 nan 0.000 0.430 126 G N 3.553 111.234 108.800 -1.865 0.000 2.561 126 G HA2 0.610 4.570 3.960 0.000 0.000 0.310 126 G HA3 0.610 4.570 3.960 0.000 0.000 0.310 126 G C -1.573 172.570 174.900 -1.262 0.000 1.292 126 G CA -0.096 44.048 45.100 -1.594 0.000 0.811 126 G HN 1.562 nan 8.290 nan 0.000 0.482 127 H N -1.530 117.189 119.070 -0.585 0.000 2.865 127 H HA 0.852 5.408 4.556 0.000 0.000 0.372 127 H C -1.835 173.667 175.328 0.290 0.000 1.173 127 H CA -0.908 55.056 56.048 -0.140 0.000 1.147 127 H CB 2.971 32.681 29.762 -0.086 0.000 1.805 127 H HN 0.341 nan 8.280 nan 0.000 0.553 128 D N 1.051 121.651 120.400 0.334 0.000 2.934 128 D HA 0.277 4.917 4.640 0.000 0.000 0.230 128 D C -0.939 175.411 176.300 0.083 0.000 1.204 128 D CA -0.477 53.611 54.000 0.147 0.000 0.873 128 D CB 2.668 43.609 40.800 0.236 0.000 1.645 128 D HN 0.673 nan 8.370 nan 0.000 0.502 129 T N 2.190 116.714 114.554 -0.050 0.000 2.770 129 T HA 0.473 4.823 4.350 0.000 0.000 0.283 129 T C -0.283 174.357 174.700 -0.099 0.000 0.988 129 T CA -0.400 61.724 62.100 0.041 0.000 0.957 129 T CB 0.264 69.210 68.868 0.130 0.000 0.930 129 T HN 0.063 nan 8.240 nan 0.000 0.443 130 F N 2.511 122.620 119.950 0.265 0.000 2.421 130 F HA 0.564 5.091 4.527 0.000 0.000 0.337 130 F C 1.159 177.277 175.800 0.530 0.000 1.105 130 F CA -0.780 57.441 58.000 0.369 0.000 1.049 130 F CB 1.643 40.826 39.000 0.306 0.000 1.139 130 F HN 0.478 nan 8.300 nan 0.000 0.479 131 T N -1.216 113.762 114.554 0.707 0.000 2.907 131 T HA 0.369 4.719 4.350 0.000 0.000 0.292 131 T C 0.449 175.428 174.700 0.465 0.000 1.043 131 T CA -1.122 61.318 62.100 0.566 0.000 1.003 131 T CB 1.988 71.055 68.868 0.332 0.000 1.084 131 T HN 0.580 nan 8.240 nan 0.000 0.483 132 K N 0.366 120.806 120.400 0.066 0.000 2.515 132 K HA 0.135 4.455 4.320 0.000 0.000 0.196 132 K C 0.904 177.575 176.600 0.119 0.000 1.038 132 K CA 0.507 56.680 56.287 -0.190 0.000 0.967 132 K CB -0.308 31.965 32.500 -0.379 0.000 0.780 132 K HN 0.625 nan 8.250 nan 0.000 0.483 133 V N -1.936 118.076 119.914 0.163 0.000 2.960 133 V HA 0.364 4.484 4.120 0.000 0.000 0.315 133 V C -0.134 175.898 176.094 -0.104 0.000 1.087 133 V CA -1.480 60.833 62.300 0.020 0.000 0.982 133 V CB 1.930 33.737 31.823 -0.025 0.000 1.039 133 V HN -0.073 nan 8.190 nan 0.000 0.437 134 K N 0.000 120.125 120.400 -0.458 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.020 56.287 -0.445 0.000 0.838 134 K CB 0.000 32.189 32.500 -0.518 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543