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 2a10_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSAQSAVGSI ETIGFPGILA AADAMVKAGR ITIVGYIRAG SARFTLNIRG DATA SEQUENCE DVQEVKTAMA AGIDAINRTE GADVKTWVII PRPHENVVAV LPIDFSPEVE DATA SEQUENCE PFREA 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 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 0.763 116.461 115.700 -0.004 0.000 2.540 2 S HA 0.939 5.409 4.470 0.000 0.000 0.275 2 S C 0.069 174.671 174.600 0.003 0.000 1.123 2 S CA -0.257 57.943 58.200 -0.000 0.000 0.907 2 S CB 1.804 65.003 63.200 -0.002 0.000 1.081 2 S HN 2.290 nan 8.310 nan 0.000 0.476 3 A N 2.339 125.164 122.820 0.009 0.000 2.332 3 A HA 0.494 4.814 4.320 0.000 0.000 0.258 3 A C 0.206 177.807 177.584 0.028 0.000 1.087 3 A CA -0.412 51.632 52.037 0.011 0.000 0.802 3 A CB 0.111 19.119 19.000 0.014 0.000 1.042 3 A HN 0.688 nan 8.150 nan 0.000 0.489 4 Q N 1.253 121.071 119.800 0.030 0.000 2.286 4 Q HA 0.130 4.470 4.340 0.000 0.000 0.290 4 Q C 0.816 176.862 176.000 0.076 0.000 1.049 4 Q CA 0.482 56.322 55.803 0.062 0.000 0.923 4 Q CB 0.603 29.369 28.738 0.047 0.000 1.183 4 Q HN 0.872 nan 8.270 nan 0.000 0.383 5 S N 0.815 116.587 115.700 0.120 0.000 2.589 5 S HA 0.476 4.946 4.470 0.000 0.000 0.265 5 S C 0.191 174.843 174.600 0.087 0.000 1.342 5 S CA -0.498 57.773 58.200 0.117 0.000 1.005 5 S CB 0.857 64.168 63.200 0.185 0.000 0.909 5 S HN 0.663 nan 8.310 nan 0.000 0.555 6 A N 0.707 123.571 122.820 0.073 0.000 2.425 6 A HA 0.517 4.837 4.320 0.000 0.000 0.242 6 A C 0.088 177.699 177.584 0.044 0.000 1.077 6 A CA -0.465 51.606 52.037 0.057 0.000 0.781 6 A CB 0.038 19.072 19.000 0.057 0.000 1.020 6 A HN 1.442 nan 8.150 nan 0.000 0.494 7 V N 1.326 121.261 119.914 0.036 0.000 2.604 7 V HA 0.788 4.908 4.120 0.000 0.000 0.305 7 V C 0.319 176.440 176.094 0.044 0.000 1.043 7 V CA 0.371 62.682 62.300 0.018 0.000 0.888 7 V CB 1.742 33.565 31.823 -0.001 0.000 0.995 7 V HN 1.379 nan 8.190 nan 0.000 0.429 8 G N 3.156 111.982 108.800 0.045 0.000 2.452 8 G HA2 0.628 4.588 3.960 0.000 0.000 0.324 8 G HA3 0.628 4.588 3.960 0.000 0.000 0.324 8 G C -1.124 173.820 174.900 0.074 0.000 1.214 8 G CA -0.443 44.706 45.100 0.082 0.000 0.947 8 G HN 1.006 nan 8.290 nan 0.000 0.478 9 S N 0.768 116.538 115.700 0.116 0.000 2.571 9 S HA 0.737 5.207 4.470 0.000 0.000 0.284 9 S C -1.090 173.606 174.600 0.160 0.000 1.128 9 S CA -0.638 57.624 58.200 0.103 0.000 0.970 9 S CB 1.098 64.343 63.200 0.074 0.000 1.039 9 S HN 0.685 nan 8.310 nan 0.000 0.485 10 I N 3.001 123.648 120.570 0.129 0.000 2.802 10 I HA 0.607 4.777 4.170 0.000 0.000 0.298 10 I C -1.244 174.944 176.117 0.118 0.000 1.176 10 I CA -0.458 60.931 61.300 0.150 0.000 1.025 10 I CB 2.035 40.090 38.000 0.092 0.000 1.243 10 I HN 0.753 nan 8.210 nan 0.000 0.424 11 E N 4.071 124.346 120.200 0.126 0.000 2.292 11 E HA 0.538 4.888 4.350 0.000 0.000 0.272 11 E C -1.628 175.035 176.600 0.104 0.000 0.881 11 E CA -0.411 56.056 56.400 0.112 0.000 0.754 11 E CB 2.222 31.978 29.700 0.094 0.000 1.201 11 E HN 0.597 nan 8.360 nan 0.000 0.425 12 T N 2.886 117.508 114.554 0.114 0.000 2.841 12 T HA 0.504 4.854 4.350 0.000 0.000 0.296 12 T C -0.929 173.854 174.700 0.140 0.000 1.166 12 T CA -0.626 61.535 62.100 0.101 0.000 1.007 12 T CB 0.796 69.705 68.868 0.067 0.000 1.253 12 T HN 0.418 nan 8.240 nan 0.000 0.511 13 I N 2.546 123.186 120.570 0.117 0.000 2.371 13 I HA 0.535 4.706 4.170 0.000 0.000 0.290 13 I C 0.993 177.217 176.117 0.178 0.000 1.028 13 I CA 0.149 61.535 61.300 0.142 0.000 1.345 13 I CB 0.615 38.670 38.000 0.092 0.000 1.407 13 I HN 1.051 nan 8.210 nan 0.000 0.501 14 G N 4.753 113.736 108.800 0.304 0.000 2.721 14 G HA2 -0.276 3.684 3.960 0.000 0.000 0.686 14 G HA3 -0.276 3.684 3.960 0.000 0.000 0.686 14 G C -0.297 174.710 174.900 0.179 0.000 1.236 14 G CA -0.382 44.892 45.100 0.290 0.000 0.786 14 G HN 0.659 nan 8.290 nan 0.000 0.616 15 F N 3.042 122.855 119.950 -0.228 0.000 2.163 15 F HA 0.141 4.668 4.527 0.000 0.000 0.297 15 F C 0.414 176.020 175.800 -0.323 0.000 1.094 15 F CA 2.074 59.687 58.000 -0.646 0.000 1.290 15 F CB -0.527 37.992 39.000 -0.801 0.000 1.017 15 F HN 0.395 nan 8.300 nan 0.000 0.483 16 P HA -0.156 nan 4.420 nan 0.000 0.216 16 P C 1.735 178.898 177.300 -0.228 0.000 1.150 16 P CA 2.237 65.243 63.100 -0.157 0.000 0.843 16 P CB -0.525 31.155 31.700 -0.033 0.000 0.787 17 G N -0.628 108.073 108.800 -0.166 0.000 2.402 17 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 17 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 17 G C 1.494 176.274 174.900 -0.201 0.000 1.162 17 G CA 0.389 45.408 45.100 -0.135 0.000 0.777 17 G HN 0.202 nan 8.290 nan 0.000 0.539 18 I N 0.223 120.618 120.570 -0.291 0.000 2.394 18 I HA -0.014 4.156 4.170 0.000 0.000 0.251 18 I C 2.405 178.254 176.117 -0.446 0.000 1.136 18 I CA 0.436 61.546 61.300 -0.318 0.000 1.425 18 I CB -0.139 37.706 38.000 -0.257 0.000 1.079 18 I HN 0.150 nan 8.210 nan 0.000 0.425 19 L N 0.775 121.595 121.223 -0.671 0.000 2.017 19 L HA -0.133 4.207 4.340 0.000 0.000 0.208 19 L C 2.511 179.199 176.870 -0.305 0.000 1.073 19 L CA 2.314 56.818 54.840 -0.560 0.000 0.745 19 L CB -1.260 40.427 42.059 -0.621 0.000 0.894 19 L HN 0.239 nan 8.230 nan 0.000 0.432 20 A N -0.417 122.256 122.820 -0.245 0.000 1.883 20 A HA -0.157 4.163 4.320 0.000 0.000 0.217 20 A C 2.457 179.954 177.584 -0.144 0.000 1.186 20 A CA 2.196 54.137 52.037 -0.161 0.000 0.624 20 A CB -1.284 17.640 19.000 -0.128 0.000 0.822 20 A HN 0.618 nan 8.150 nan 0.000 0.444 21 A N -0.290 122.439 122.820 -0.152 0.000 1.898 21 A HA 0.185 4.505 4.320 0.000 0.000 0.216 21 A C 2.534 180.043 177.584 -0.124 0.000 1.181 21 A CA 2.123 54.086 52.037 -0.124 0.000 0.620 21 A CB -1.086 17.850 19.000 -0.107 0.000 0.819 21 A HN 1.081 nan 8.150 nan 0.000 0.442 22 A N -0.012 122.717 122.820 -0.153 0.000 1.865 22 A HA -0.242 4.078 4.320 0.000 0.000 0.217 22 A C 1.869 179.376 177.584 -0.128 0.000 1.191 22 A CA 2.296 54.248 52.037 -0.142 0.000 0.623 22 A CB -0.857 18.034 19.000 -0.181 0.000 0.826 22 A HN 0.538 nan 8.150 nan 0.000 0.444 23 D N -0.624 119.695 120.400 -0.134 0.000 2.117 23 D HA -0.017 4.623 4.640 0.000 0.000 0.197 23 D C 2.025 178.271 176.300 -0.090 0.000 0.987 23 D CA 1.568 55.502 54.000 -0.110 0.000 0.829 23 D CB -0.167 40.570 40.800 -0.104 0.000 0.961 23 D HN 0.356 nan 8.370 nan 0.000 0.460 24 A N -0.246 122.520 122.820 -0.090 0.000 1.930 24 A HA -0.111 4.209 4.320 0.000 0.000 0.217 24 A C 2.258 179.799 177.584 -0.073 0.000 1.175 24 A CA 1.305 53.296 52.037 -0.077 0.000 0.627 24 A CB -0.538 18.413 19.000 -0.082 0.000 0.815 24 A HN 0.271 nan 8.150 nan 0.000 0.443 25 M N -1.276 118.276 119.600 -0.079 0.000 2.067 25 M HA -0.107 4.373 4.480 0.000 0.000 0.260 25 M C 2.151 178.418 176.300 -0.055 0.000 1.069 25 M CA 1.569 56.828 55.300 -0.069 0.000 1.117 25 M CB -0.430 32.128 32.600 -0.069 0.000 1.334 25 M HN 0.261 nan 8.290 nan 0.000 0.407 26 V N 0.402 120.278 119.914 -0.063 0.000 2.626 26 V HA -0.232 3.888 4.120 0.000 0.000 0.252 26 V C 1.978 178.049 176.094 -0.038 0.000 1.067 26 V CA 1.879 64.147 62.300 -0.055 0.000 1.081 26 V CB -0.356 31.413 31.823 -0.091 0.000 0.686 26 V HN 0.423 nan 8.190 nan 0.000 0.468 27 K N -0.355 120.019 120.400 -0.044 0.000 2.243 27 K HA 0.137 4.457 4.320 0.000 0.000 0.201 27 K C 2.058 178.643 176.600 -0.026 0.000 1.051 27 K CA 1.087 57.355 56.287 -0.031 0.000 0.970 27 K CB -0.150 32.328 32.500 -0.036 0.000 0.755 27 K HN 0.524 nan 8.250 nan 0.000 0.465 28 A N 0.974 123.774 122.820 -0.033 0.000 1.984 28 A HA 0.176 4.496 4.320 0.000 0.000 0.214 28 A C 1.084 178.655 177.584 -0.021 0.000 1.173 28 A CA 0.888 52.907 52.037 -0.031 0.000 0.673 28 A CB 0.083 19.056 19.000 -0.044 0.000 0.830 28 A HN 0.284 nan 8.150 nan 0.000 0.453 29 G N -1.206 107.584 108.800 -0.017 0.000 2.569 29 G HA2 0.508 4.468 3.960 0.000 0.000 0.300 29 G HA3 0.508 4.468 3.960 0.000 0.000 0.300 29 G C -0.585 174.321 174.900 0.010 0.000 1.269 29 G CA -0.871 44.227 45.100 -0.004 0.000 0.959 29 G HN 0.150 nan 8.290 nan 0.000 0.478 30 R N 0.616 121.129 120.500 0.021 0.000 3.247 30 R HA 0.178 4.518 4.340 0.000 0.000 0.212 30 R C -0.345 175.986 176.300 0.052 0.000 1.604 30 R CA 0.076 56.198 56.100 0.037 0.000 1.279 30 R CB -0.646 29.676 30.300 0.036 0.000 1.277 30 R HN 0.488 nan 8.270 nan 0.000 0.669 31 I N -2.826 117.776 120.570 0.052 0.000 3.002 31 I HA 0.494 4.664 4.170 0.000 0.000 0.310 31 I C -0.322 175.847 176.117 0.087 0.000 1.087 31 I CA -0.738 60.602 61.300 0.067 0.000 1.017 31 I CB 2.250 40.270 38.000 0.034 0.000 1.226 31 I HN -0.144 nan 8.210 nan 0.000 0.443 32 T N 4.051 118.677 114.554 0.120 0.000 2.792 32 T HA 0.615 4.965 4.350 0.000 0.000 0.280 32 T C -0.025 174.702 174.700 0.045 0.000 0.990 32 T CA -0.164 62.021 62.100 0.141 0.000 0.960 32 T CB 0.732 69.795 68.868 0.326 0.000 0.939 32 T HN 0.456 nan 8.240 nan 0.000 0.439 33 I N 3.738 124.299 120.570 -0.014 0.000 2.452 33 I HA 0.078 4.248 4.170 0.000 0.000 0.287 33 I C 1.526 177.641 176.117 -0.004 0.000 1.079 33 I CA -0.169 61.111 61.300 -0.033 0.000 1.387 33 I CB 0.894 38.849 38.000 -0.075 0.000 1.404 33 I HN 0.532 nan 8.210 nan 0.000 0.522 34 V N 2.803 122.702 119.914 -0.025 0.000 3.565 34 V HA 0.614 4.734 4.120 0.000 0.000 0.260 34 V C 0.718 176.823 176.094 0.018 0.000 1.231 34 V CA 0.541 62.822 62.300 -0.032 0.000 1.100 34 V CB -0.190 31.518 31.823 -0.192 0.000 0.807 34 V HN 0.880 nan 8.190 nan 0.000 0.454 35 G N -0.193 108.638 108.800 0.051 0.000 2.338 35 G HA2 0.505 4.465 3.960 0.000 0.000 0.295 35 G HA3 0.505 4.465 3.960 0.000 0.000 0.295 35 G C -1.753 173.262 174.900 0.193 0.000 1.461 35 G CA -0.231 44.934 45.100 0.108 0.000 0.817 35 G HN 0.882 nan 8.290 nan 0.000 0.556 36 Y N -1.068 119.269 120.300 0.061 0.000 2.576 36 Y HA 0.870 5.420 4.550 0.000 0.000 0.346 36 Y C -0.943 175.031 175.900 0.123 0.000 1.018 36 Y CA -1.703 56.458 58.100 0.103 0.000 1.050 36 Y CB 1.867 40.414 38.460 0.146 0.000 1.280 36 Y HN 0.525 nan 8.280 nan 0.000 0.474 37 I N 3.281 123.891 120.570 0.068 0.000 2.466 37 I HA 0.406 4.576 4.170 0.000 0.000 0.289 37 I C -0.485 175.666 176.117 0.057 0.000 1.026 37 I CA -1.004 60.261 61.300 -0.058 0.000 1.078 37 I CB 2.032 40.018 38.000 -0.024 0.000 1.249 37 I HN 0.682 nan 8.210 nan 0.000 0.429 38 R N 4.942 125.401 120.500 -0.069 0.000 2.325 38 R HA 0.356 4.696 4.340 0.000 0.000 0.323 38 R C 0.780 176.925 176.300 -0.259 0.000 1.177 38 R CA 0.038 55.978 56.100 -0.266 0.000 1.018 38 R CB 0.736 30.968 30.300 -0.113 0.000 1.070 38 R HN 0.900 nan 8.270 nan 0.000 0.495 39 A N 3.414 126.066 122.820 -0.280 0.000 2.119 39 A HA 0.208 4.529 4.320 0.000 0.000 0.216 39 A C 0.881 178.377 177.584 -0.147 0.000 1.152 39 A CA 0.906 52.850 52.037 -0.156 0.000 0.708 39 A CB -0.048 18.892 19.000 -0.101 0.000 0.805 39 A HN 0.935 nan 8.150 nan 0.000 0.460 40 G N -2.792 105.887 108.800 -0.202 0.000 2.587 40 G HA2 0.283 4.243 3.960 0.000 0.000 0.686 40 G HA3 0.283 4.243 3.960 0.000 0.000 0.686 40 G C 0.208 175.037 174.900 -0.118 0.000 1.236 40 G CA -0.192 44.825 45.100 -0.138 0.000 0.820 40 G HN 1.339 nan 8.290 nan 0.000 0.645 41 S N -1.202 114.452 115.700 -0.078 0.000 3.635 41 S HA 0.088 4.558 4.470 0.000 0.000 0.328 41 S C 2.070 176.648 174.600 -0.036 0.000 1.135 41 S CA 1.832 60.006 58.200 -0.043 0.000 0.942 41 S CB -1.446 61.736 63.200 -0.029 0.000 0.930 41 S HN 2.775 nan 8.310 nan 0.000 0.512 42 A N -1.200 121.578 122.820 -0.070 0.000 2.829 42 A HA -0.287 4.033 4.320 0.000 0.000 0.267 42 A C 0.491 178.065 177.584 -0.016 0.000 1.370 42 A CA 1.995 54.019 52.037 -0.022 0.000 0.900 42 A CB -1.388 17.671 19.000 0.099 0.000 1.044 42 A HN 0.720 nan 8.150 nan 0.000 0.691 43 R N -1.640 118.784 120.500 -0.127 0.000 2.410 43 R HA 0.669 5.009 4.340 0.000 0.000 0.288 43 R C -0.717 175.437 176.300 -0.243 0.000 1.051 43 R CA -0.084 55.986 56.100 -0.049 0.000 1.021 43 R CB 0.466 30.753 30.300 -0.022 0.000 1.032 43 R HN 0.314 nan 8.270 nan 0.000 0.481 44 F N -0.167 119.843 119.950 0.100 0.000 2.556 44 F HA 0.306 4.833 4.527 0.000 0.000 0.314 44 F C 0.088 175.951 175.800 0.104 0.000 1.106 44 F CA -0.662 57.424 58.000 0.142 0.000 0.911 44 F CB 2.456 41.571 39.000 0.191 0.000 1.190 44 F HN 0.323 nan 8.300 nan 0.000 0.448 45 T N 4.104 118.817 114.554 0.265 0.000 2.867 45 T HA 0.614 4.964 4.350 0.000 0.000 0.282 45 T C -1.160 173.664 174.700 0.207 0.000 1.000 45 T CA -0.501 61.706 62.100 0.178 0.000 1.042 45 T CB 1.594 70.525 68.868 0.105 0.000 0.973 45 T HN 0.353 nan 8.240 nan 0.000 0.465 46 L N 3.291 124.596 121.223 0.137 0.000 2.346 46 L HA 0.537 4.877 4.340 0.000 0.000 0.276 46 L C -0.826 176.086 176.870 0.070 0.000 1.006 46 L CA -0.392 54.513 54.840 0.109 0.000 0.817 46 L CB 1.532 43.618 42.059 0.045 0.000 1.272 46 L HN 0.631 nan 8.230 nan 0.000 0.421 47 N N 5.178 123.912 118.700 0.056 0.000 2.342 47 N HA 0.744 5.484 4.740 0.000 0.000 0.293 47 N C -1.193 174.311 175.510 -0.010 0.000 1.026 47 N CA -0.652 52.410 53.050 0.020 0.000 0.857 47 N CB 1.865 40.356 38.487 0.006 0.000 1.256 47 N HN 0.576 nan 8.380 nan 0.000 0.484 48 I N -1.917 118.641 120.570 -0.019 0.000 2.934 48 I HA 0.700 4.870 4.170 0.000 0.000 0.306 48 I C -0.981 175.108 176.117 -0.046 0.000 1.110 48 I CA -0.970 60.311 61.300 -0.032 0.000 1.019 48 I CB 1.963 39.956 38.000 -0.011 0.000 1.227 48 I HN 0.202 nan 8.210 nan 0.000 0.434 49 R N 2.472 122.946 120.500 -0.045 0.000 2.795 49 R HA 0.919 5.259 4.340 0.000 0.000 0.275 49 R C -0.445 175.913 176.300 0.096 0.000 0.981 49 R CA -0.802 55.287 56.100 -0.017 0.000 0.917 49 R CB 1.756 31.947 30.300 -0.183 0.000 1.202 49 R HN 1.161 nan 8.270 nan 0.000 0.469 50 G N 0.677 109.548 108.800 0.118 0.000 2.315 50 G HA2 0.122 4.082 3.960 0.000 0.000 0.294 50 G HA3 0.122 4.082 3.960 0.000 0.000 0.294 50 G C -1.671 173.283 174.900 0.090 0.000 1.300 50 G CA -0.863 44.307 45.100 0.117 0.000 0.843 50 G HN 0.331 nan 8.290 nan 0.000 0.527 51 D N -0.314 120.129 120.400 0.072 0.000 2.400 51 D HA 0.259 4.900 4.640 0.000 0.000 0.238 51 D C 1.973 178.301 176.300 0.048 0.000 1.157 51 D CA -0.141 53.892 54.000 0.054 0.000 0.889 51 D CB 1.676 42.501 40.800 0.042 0.000 1.199 51 D HN 0.181 nan 8.370 nan 0.000 0.436 52 V N 1.456 121.397 119.914 0.044 0.000 2.287 52 V HA -0.276 3.844 4.120 0.000 0.000 0.248 52 V C 2.269 178.386 176.094 0.038 0.000 1.053 52 V CA 1.648 63.975 62.300 0.044 0.000 1.027 52 V CB -0.492 31.356 31.823 0.041 0.000 0.646 52 V HN 0.466 nan 8.190 nan 0.000 0.447 53 Q N -0.152 119.667 119.800 0.031 0.000 2.172 53 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 53 Q C 2.165 178.176 176.000 0.018 0.000 0.964 53 Q CA 1.384 57.202 55.803 0.024 0.000 0.855 53 Q CB -0.245 28.504 28.738 0.019 0.000 0.918 53 Q HN 0.625 nan 8.270 nan 0.000 0.444 54 E N -0.729 119.484 120.200 0.022 0.000 2.072 54 E HA -0.081 4.269 4.350 0.000 0.000 0.190 54 E C 2.043 178.651 176.600 0.013 0.000 0.982 54 E CA 1.036 57.446 56.400 0.018 0.000 0.803 54 E CB -0.240 29.477 29.700 0.027 0.000 0.755 54 E HN 0.217 nan 8.360 nan 0.000 0.453 55 V N 1.586 121.514 119.914 0.024 0.000 2.407 55 V HA -0.245 3.875 4.120 0.000 0.000 0.248 55 V C 2.265 178.364 176.094 0.008 0.000 1.055 55 V CA 1.715 64.028 62.300 0.022 0.000 1.049 55 V CB -0.376 31.472 31.823 0.042 0.000 0.662 55 V HN 0.190 nan 8.190 nan 0.000 0.455 56 K N -0.224 120.185 120.400 0.015 0.000 2.057 56 K HA -0.155 4.165 4.320 0.000 0.000 0.207 56 K C 2.244 178.819 176.600 -0.041 0.000 1.049 56 K CA 1.978 58.265 56.287 -0.000 0.000 0.931 56 K CB -0.461 32.053 32.500 0.022 0.000 0.714 56 K HN 0.455 nan 8.250 nan 0.000 0.440 57 T N 0.792 115.329 114.554 -0.029 0.000 2.777 57 T HA -0.127 4.223 4.350 0.000 0.000 0.266 57 T C 1.957 176.621 174.700 -0.059 0.000 1.040 57 T CA 1.302 63.377 62.100 -0.041 0.000 1.141 57 T CB -0.274 68.580 68.868 -0.023 0.000 0.868 57 T HN 0.322 nan 8.240 nan 0.000 0.444 58 A N 1.462 124.252 122.820 -0.049 0.000 1.883 58 A HA -0.112 4.208 4.320 0.000 0.000 0.217 58 A C 2.257 179.782 177.584 -0.098 0.000 1.186 58 A CA 1.964 53.965 52.037 -0.060 0.000 0.624 58 A CB -0.711 18.266 19.000 -0.038 0.000 0.822 58 A HN 0.407 nan 8.150 nan 0.000 0.444 59 M N 0.276 119.804 119.600 -0.120 0.000 2.108 59 M HA -0.060 4.421 4.480 0.000 0.000 0.261 59 M C 2.147 178.269 176.300 -0.297 0.000 1.066 59 M CA 1.707 56.879 55.300 -0.214 0.000 1.107 59 M CB -0.705 31.742 32.600 -0.255 0.000 1.356 59 M HN 0.391 nan 8.290 nan 0.000 0.406 60 A N -0.355 122.317 122.820 -0.247 0.000 1.883 60 A HA -0.000 4.320 4.320 0.000 0.000 0.217 60 A C 2.376 179.855 177.584 -0.176 0.000 1.186 60 A CA 2.208 54.107 52.037 -0.230 0.000 0.624 60 A CB -1.471 17.438 19.000 -0.152 0.000 0.822 60 A HN 0.640 nan 8.150 nan 0.000 0.444 61 A N -0.577 122.163 122.820 -0.134 0.000 1.933 61 A HA 0.137 4.457 4.320 0.000 0.000 0.218 61 A C 2.408 179.923 177.584 -0.115 0.000 1.175 61 A CA 1.910 53.883 52.037 -0.107 0.000 0.628 61 A CB -1.359 17.591 19.000 -0.083 0.000 0.814 61 A HN 0.732 nan 8.150 nan 0.000 0.444 62 G N 0.050 108.770 108.800 -0.132 0.000 2.418 62 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 62 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 62 G C 1.529 176.347 174.900 -0.138 0.000 1.158 62 G CA 1.113 46.137 45.100 -0.127 0.000 0.771 62 G HN 0.470 nan 8.290 nan 0.000 0.545 63 I N 1.163 121.617 120.570 -0.192 0.000 2.163 63 I HA -0.156 4.015 4.170 0.000 0.000 0.243 63 I C 2.238 178.282 176.117 -0.122 0.000 1.085 63 I CA 1.351 62.538 61.300 -0.188 0.000 1.347 63 I CB -0.161 37.657 38.000 -0.304 0.000 1.044 63 I HN 0.078 nan 8.210 nan 0.000 0.408 64 D N 0.983 121.313 120.400 -0.116 0.000 2.178 64 D HA -0.128 4.512 4.640 0.000 0.000 0.202 64 D C 2.215 178.473 176.300 -0.070 0.000 0.974 64 D CA 1.473 55.424 54.000 -0.081 0.000 0.841 64 D CB -0.135 40.621 40.800 -0.074 0.000 0.953 64 D HN 0.381 nan 8.370 nan 0.000 0.478 65 A N 0.834 123.607 122.820 -0.078 0.000 1.897 65 A HA -0.076 4.244 4.320 0.000 0.000 0.215 65 A C 2.353 179.896 177.584 -0.068 0.000 1.181 65 A CA 0.576 52.569 52.037 -0.073 0.000 0.620 65 A CB -0.604 18.346 19.000 -0.083 0.000 0.821 65 A HN 0.140 nan 8.150 nan 0.000 0.443 66 I N 0.315 120.843 120.570 -0.070 0.000 2.226 66 I HA -0.267 3.903 4.170 0.000 0.000 0.245 66 I C 1.901 177.995 176.117 -0.037 0.000 1.100 66 I CA 1.185 62.453 61.300 -0.054 0.000 1.374 66 I CB -0.378 37.595 38.000 -0.044 0.000 1.057 66 I HN 0.300 nan 8.210 nan 0.000 0.413 67 N N 0.779 119.457 118.700 -0.038 0.000 2.331 67 N HA -0.086 4.654 4.740 0.000 0.000 0.180 67 N C 1.738 177.234 175.510 -0.024 0.000 1.019 67 N CA 0.904 53.939 53.050 -0.025 0.000 0.881 67 N CB -0.194 38.279 38.487 -0.024 0.000 0.972 67 N HN 0.372 nan 8.380 nan 0.000 0.435 68 R N 0.004 120.485 120.500 -0.032 0.000 2.275 68 R HA 0.096 4.436 4.340 0.000 0.000 0.199 68 R C 0.050 176.333 176.300 -0.028 0.000 0.989 68 R CA 0.383 56.466 56.100 -0.029 0.000 1.016 68 R CB 0.065 30.345 30.300 -0.034 0.000 0.918 68 R HN 0.023 nan 8.270 nan 0.000 0.473 69 T N 1.532 116.067 114.554 -0.032 0.000 2.780 69 T HA 0.034 4.384 4.350 0.000 0.000 0.294 69 T C -0.092 174.597 174.700 -0.018 0.000 0.949 69 T CA -0.296 61.785 62.100 -0.031 0.000 1.074 69 T CB 1.468 70.309 68.868 -0.045 0.000 0.910 69 T HN 0.126 nan 8.240 nan 0.000 0.501 70 E N 1.916 122.107 120.200 -0.014 0.000 2.480 70 E HA 0.210 4.561 4.350 0.000 0.000 0.258 70 E C 1.305 177.906 176.600 0.002 0.000 0.984 70 E CA 0.788 57.185 56.400 -0.005 0.000 0.930 70 E CB -0.163 29.535 29.700 -0.004 0.000 0.936 70 E HN 0.968 nan 8.360 nan 0.000 0.466 71 G N 2.496 111.301 108.800 0.008 0.000 2.179 71 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 71 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 71 G C 0.133 175.047 174.900 0.022 0.000 0.977 71 G CA 0.182 45.292 45.100 0.017 0.000 0.641 71 G HN 0.845 nan 8.290 nan 0.000 0.533 72 A N -0.399 122.429 122.820 0.013 0.000 2.320 72 A HA 0.764 5.085 4.320 0.000 0.000 0.334 72 A C -0.440 177.154 177.584 0.016 0.000 1.147 72 A CA -0.230 51.818 52.037 0.017 0.000 0.820 72 A CB 1.234 20.234 19.000 -0.000 0.000 1.218 72 A HN 0.216 nan 8.150 nan 0.000 0.482 73 D N 0.152 120.568 120.400 0.027 0.000 2.753 73 D HA 0.319 4.959 4.640 0.000 0.000 0.224 73 D C -1.045 175.279 176.300 0.041 0.000 1.213 73 D CA -0.265 53.752 54.000 0.028 0.000 0.833 73 D CB 2.160 42.979 40.800 0.032 0.000 1.607 73 D HN 0.227 nan 8.370 nan 0.000 0.463 74 V N 3.276 123.217 119.914 0.044 0.000 2.446 74 V HA 0.014 4.134 4.120 0.000 0.000 0.276 74 V C 1.545 177.697 176.094 0.096 0.000 1.030 74 V CA 0.276 62.620 62.300 0.074 0.000 1.033 74 V CB 0.892 32.764 31.823 0.082 0.000 0.993 74 V HN 0.379 nan 8.190 nan 0.000 0.477 75 K N 2.282 122.741 120.400 0.098 0.000 2.099 75 K HA 0.162 4.482 4.320 0.000 0.000 0.203 75 K C 0.826 177.482 176.600 0.093 0.000 1.047 75 K CA 0.817 57.153 56.287 0.082 0.000 0.963 75 K CB 0.412 32.951 32.500 0.065 0.000 0.759 75 K HN 0.725 nan 8.250 nan 0.000 0.451 76 T N -0.349 114.281 114.554 0.128 0.000 2.830 76 T HA 0.484 4.834 4.350 0.000 0.000 0.322 76 T C -2.227 172.604 174.700 0.219 0.000 1.501 76 T CA -0.899 61.263 62.100 0.104 0.000 1.036 76 T CB 1.058 69.940 68.868 0.024 0.000 1.379 76 T HN 0.295 nan 8.240 nan 0.000 0.493 77 W N 2.367 123.670 121.300 0.004 0.000 3.153 77 W HA 0.737 5.397 4.660 0.000 0.000 0.316 77 W C -2.697 173.823 176.519 0.002 0.000 1.255 77 W CA -0.872 56.474 57.345 0.003 0.000 1.192 77 W CB 0.318 29.779 29.460 0.001 0.000 1.400 77 W HN 0.725 nan 8.180 nan 0.000 0.568 78 V N 2.784 122.797 119.914 0.165 0.000 3.120 78 V HA 0.660 4.780 4.120 0.000 0.000 0.303 78 V C -1.413 174.809 176.094 0.212 0.000 1.238 78 V CA -1.038 61.248 62.300 -0.024 0.000 1.008 78 V CB 2.572 34.338 31.823 -0.094 0.000 1.064 78 V HN 0.546 nan 8.190 nan 0.000 0.434 79 I N 5.645 126.313 120.570 0.164 0.000 2.436 79 I HA 0.504 4.674 4.170 0.000 0.000 0.289 79 I C -0.977 175.184 176.117 0.074 0.000 1.010 79 I CA -0.638 60.755 61.300 0.156 0.000 1.098 79 I CB 1.924 40.054 38.000 0.216 0.000 1.266 79 I HN 0.339 nan 8.210 nan 0.000 0.434 80 I N 8.338 128.943 120.570 0.058 0.000 2.359 80 I HA 0.278 4.448 4.170 0.000 0.000 0.284 80 I C -1.816 174.330 176.117 0.048 0.000 1.018 80 I CA -2.359 58.965 61.300 0.041 0.000 1.173 80 I CB 0.940 38.959 38.000 0.032 0.000 1.326 80 I HN 0.270 nan 8.210 nan 0.000 0.462 81 P HA -0.072 nan 4.420 nan 0.000 0.219 81 P C 0.604 177.931 177.300 0.045 0.000 1.146 81 P CA 1.140 64.268 63.100 0.047 0.000 0.808 81 P CB 0.297 32.023 31.700 0.043 0.000 0.779 82 R N -0.720 119.806 120.500 0.043 0.000 2.754 82 R HA 0.216 4.556 4.340 0.000 0.000 0.255 82 R C -2.679 173.650 176.300 0.049 0.000 1.723 82 R CA -1.425 54.699 56.100 0.041 0.000 1.596 82 R CB 0.699 31.020 30.300 0.036 0.000 1.424 82 R HN -0.001 nan 8.270 nan 0.000 0.662 83 P HA -0.007 nan 4.420 nan 0.000 0.268 83 P C -0.649 176.700 177.300 0.083 0.000 1.204 83 P CA 0.012 63.152 63.100 0.066 0.000 0.768 83 P CB 0.686 32.416 31.700 0.050 0.000 0.842 84 H N 0.974 120.052 119.070 0.015 0.000 2.815 84 H HA 0.002 4.558 4.556 0.000 0.000 0.350 84 H C 1.469 176.807 175.328 0.017 0.000 1.080 84 H CA 0.531 56.588 56.048 0.015 0.000 1.433 84 H CB 0.964 30.731 29.762 0.009 0.000 1.432 84 H HN 0.273 nan 8.280 nan 0.000 0.592 85 E N 2.312 122.432 120.200 -0.132 0.000 2.118 85 E HA -0.260 4.090 4.350 0.000 0.000 0.195 85 E C 1.928 178.603 176.600 0.123 0.000 0.992 85 E CA 1.427 57.824 56.400 -0.006 0.000 0.804 85 E CB -0.445 29.207 29.700 -0.080 0.000 0.741 85 E HN 0.824 nan 8.360 nan 0.000 0.458 86 N N -0.313 118.573 118.700 0.311 0.000 2.223 86 N HA -0.159 4.581 4.740 0.000 0.000 0.185 86 N C 1.811 177.389 175.510 0.113 0.000 1.016 86 N CA 1.247 54.416 53.050 0.199 0.000 0.863 86 N CB -0.005 38.590 38.487 0.180 0.000 0.983 86 N HN 0.167 nan 8.380 nan 0.000 0.429 87 V N 0.339 120.329 119.914 0.127 0.000 2.307 87 V HA -0.172 3.948 4.120 0.000 0.000 0.245 87 V C 2.276 178.399 176.094 0.048 0.000 1.045 87 V CA 1.190 63.529 62.300 0.065 0.000 1.024 87 V CB -0.412 31.451 31.823 0.067 0.000 0.651 87 V HN 0.178 nan 8.190 nan 0.000 0.449 88 V N 0.545 120.492 119.914 0.055 0.000 2.407 88 V HA -0.257 3.863 4.120 0.000 0.000 0.248 88 V C 2.702 178.816 176.094 0.033 0.000 1.055 88 V CA 1.963 64.283 62.300 0.034 0.000 1.049 88 V CB -1.191 30.657 31.823 0.042 0.000 0.662 88 V HN 0.555 nan 8.190 nan 0.000 0.455 89 A N -0.517 122.329 122.820 0.044 0.000 1.930 89 A HA -0.108 4.212 4.320 0.000 0.000 0.217 89 A C 2.315 179.915 177.584 0.026 0.000 1.175 89 A CA 2.097 54.157 52.037 0.037 0.000 0.627 89 A CB -0.367 18.659 19.000 0.044 0.000 0.815 89 A HN 0.367 nan 8.150 nan 0.000 0.443 90 V N -0.483 119.445 119.914 0.023 0.000 2.672 90 V HA 0.150 4.270 4.120 0.000 0.000 0.242 90 V C 1.029 177.125 176.094 0.004 0.000 1.059 90 V CA 0.438 62.745 62.300 0.012 0.000 1.081 90 V CB -0.418 31.411 31.823 0.009 0.000 0.752 90 V HN 0.384 nan 8.190 nan 0.000 0.472 91 L N 2.036 123.261 121.223 0.003 0.000 2.379 91 L HA 0.339 4.679 4.340 0.000 0.000 0.269 91 L C -1.945 174.919 176.870 -0.010 0.000 1.084 91 L CA -1.555 53.282 54.840 -0.005 0.000 0.802 91 L CB 0.707 42.763 42.059 -0.004 0.000 1.175 91 L HN 0.093 nan 8.230 nan 0.000 0.448 92 P HA 0.080 nan 4.420 nan 0.000 0.226 92 P C 0.290 177.569 177.300 -0.035 0.000 1.783 92 P CA 0.322 63.408 63.100 -0.023 0.000 0.980 92 P CB -0.404 31.279 31.700 -0.027 0.000 1.967 93 I N -3.355 117.186 120.570 -0.048 0.000 4.147 93 I HA 0.401 4.571 4.170 0.000 0.000 0.329 93 I C -0.079 175.938 176.117 -0.168 0.000 1.424 93 I CA -0.403 60.842 61.300 -0.092 0.000 1.127 93 I CB 0.298 38.258 38.000 -0.066 0.000 1.128 93 I HN -0.174 nan 8.210 nan 0.000 0.417 94 D N 1.335 121.667 120.400 -0.113 0.000 2.348 94 D HA 0.372 5.013 4.640 0.000 0.000 0.249 94 D C -0.135 176.073 176.300 -0.153 0.000 1.110 94 D CA -0.156 53.781 54.000 -0.105 0.000 0.967 94 D CB 1.005 41.819 40.800 0.025 0.000 1.139 94 D HN 0.011 nan 8.370 nan 0.000 0.466 95 F N 0.269 120.245 119.950 0.042 0.000 2.435 95 F HA 0.292 4.819 4.527 0.000 0.000 0.316 95 F C 1.295 177.123 175.800 0.048 0.000 1.220 95 F CA 0.043 58.073 58.000 0.051 0.000 1.241 95 F CB 0.627 39.656 39.000 0.048 0.000 1.234 95 F HN 0.227 nan 8.300 nan 0.000 0.569 96 S N -0.821 115.037 115.700 0.264 0.000 2.607 96 S HA 0.457 4.927 4.470 0.000 0.000 0.273 96 S C -2.503 172.184 174.600 0.145 0.000 1.148 96 S CA -1.369 56.928 58.200 0.161 0.000 0.833 96 S CB 1.752 65.022 63.200 0.117 0.000 1.130 96 S HN 0.194 nan 8.310 nan 0.000 0.470 97 P HA -0.106 nan 4.420 nan 0.000 0.217 97 P C 0.904 178.253 177.300 0.082 0.000 1.151 97 P CA 1.463 64.606 63.100 0.071 0.000 0.849 97 P CB -0.005 31.726 31.700 0.052 0.000 0.787 98 E N -0.917 119.349 120.200 0.111 0.000 2.153 98 E HA -0.115 4.235 4.350 0.000 0.000 0.194 98 E C 1.647 178.381 176.600 0.223 0.000 0.988 98 E CA 1.255 57.740 56.400 0.143 0.000 0.811 98 E CB -0.628 29.162 29.700 0.149 0.000 0.746 98 E HN 0.261 nan 8.360 nan 0.000 0.466 99 V N -2.266 117.801 119.914 0.254 0.000 3.578 99 V HA 0.217 4.338 4.120 0.000 0.000 0.290 99 V C 1.671 177.936 176.094 0.286 0.000 1.376 99 V CA 0.168 62.717 62.300 0.414 0.000 1.083 99 V CB 0.536 32.591 31.823 0.386 0.000 0.911 99 V HN -0.068 nan 8.190 nan 0.000 0.433 100 E N 2.501 122.778 120.200 0.128 0.000 2.130 100 E HA -0.095 4.255 4.350 0.000 0.000 0.196 100 E C -0.217 176.336 176.600 -0.079 0.000 0.998 100 E CA 2.366 58.778 56.400 0.020 0.000 0.806 100 E CB -1.379 28.314 29.700 -0.011 0.000 0.738 100 E HN 0.536 nan 8.360 nan 0.000 0.459 101 P HA -0.123 nan 4.420 nan 0.000 0.216 101 P C 0.801 177.878 177.300 -0.371 0.000 1.150 101 P CA 1.272 64.136 63.100 -0.393 0.000 0.837 101 P CB -0.118 31.158 31.700 -0.707 0.000 0.786 102 F N -0.856 119.118 119.950 0.041 0.000 2.293 102 F HA 0.065 4.593 4.527 0.000 0.000 0.297 102 F C 2.588 178.420 175.800 0.054 0.000 1.089 102 F CA 0.633 58.663 58.000 0.050 0.000 1.377 102 F CB -0.944 38.096 39.000 0.067 0.000 1.051 102 F HN -0.222 nan 8.300 nan 0.000 0.511 103 R N 1.257 121.875 120.500 0.198 0.000 2.105 103 R HA -0.191 4.149 4.340 0.000 0.000 0.239 103 R C 1.638 177.937 176.300 -0.002 0.000 1.135 103 R CA 1.957 58.105 56.100 0.080 0.000 0.967 103 R CB -0.333 29.881 30.300 -0.143 0.000 0.861 103 R HN 0.365 nan 8.270 nan 0.000 0.442 104 E N -0.270 119.913 120.200 -0.030 0.000 2.285 104 E HA 0.025 4.375 4.350 0.000 0.000 0.194 104 E C 0.511 177.104 176.600 -0.013 0.000 0.997 104 E CA 0.498 56.871 56.400 -0.044 0.000 0.845 104 E CB 0.224 29.883 29.700 -0.068 0.000 0.782 104 E HN 0.342 nan 8.360 nan 0.000 0.491 105 A N 0.000 122.831 122.820 0.018 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.059 52.037 0.037 0.000 0.836 105 A CB 0.000 19.031 19.000 0.052 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486