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 1x1y_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.553 177.584 -0.052 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 A N 0.410 123.199 122.820 -0.052 0.000 2.488 2 A HA 0.586 4.907 4.320 0.002 0.000 0.249 2 A C -0.174 177.362 177.584 -0.081 0.000 1.083 2 A CA 0.150 52.154 52.037 -0.055 0.000 0.768 2 A CB -0.106 18.865 19.000 -0.048 0.000 1.017 2 A HN 1.825 nan 8.150 nan 0.000 0.496 3 V N 4.207 124.074 119.914 -0.079 0.000 2.777 3 V HA 0.400 4.521 4.120 0.002 0.000 0.306 3 V C -0.970 175.074 176.094 -0.084 0.000 1.112 3 V CA -0.474 61.762 62.300 -0.106 0.000 0.917 3 V CB 1.902 33.661 31.823 -0.107 0.000 1.018 3 V HN 0.728 nan 8.190 nan 0.000 0.426 4 I N 5.311 125.821 120.570 -0.099 0.000 2.503 4 I HA 0.435 4.607 4.170 0.002 0.000 0.282 4 I C -0.153 175.956 176.117 -0.013 0.000 1.059 4 I CA -0.177 61.097 61.300 -0.042 0.000 1.081 4 I CB 1.888 39.860 38.000 -0.046 0.000 1.210 4 I HN 0.909 nan 8.210 nan 0.000 0.450 5 N N 2.674 121.367 118.700 -0.013 0.000 2.232 5 N HA 0.011 4.752 4.740 0.002 0.000 0.240 5 N C -0.046 175.442 175.510 -0.036 0.000 1.307 5 N CA -0.314 52.744 53.050 0.012 0.000 0.859 5 N CB 0.445 38.890 38.487 -0.070 0.000 1.260 5 N HN 0.463 nan 8.380 nan 0.000 0.501 6 T N -2.928 111.609 114.554 -0.029 0.000 2.918 6 T HA 0.428 4.780 4.350 0.002 0.000 0.283 6 T C 0.998 175.678 174.700 -0.032 0.000 1.001 6 T CA -0.586 61.468 62.100 -0.077 0.000 1.041 6 T CB 0.593 69.466 68.868 0.008 0.000 1.028 6 T HN -0.131 nan 8.240 nan 0.000 0.511 7 F N 0.870 120.867 119.950 0.077 0.000 2.065 7 F HA -0.099 4.430 4.527 0.004 0.000 0.298 7 F C 2.396 178.240 175.800 0.073 0.000 1.112 7 F CA 1.755 59.801 58.000 0.078 0.000 1.212 7 F CB -0.607 38.431 39.000 0.063 0.000 0.975 7 F HN 0.602 nan 8.300 nan 0.000 0.476 8 D N -0.556 119.996 120.400 0.255 0.000 2.149 8 D HA -0.070 4.572 4.640 0.002 0.000 0.201 8 D C 2.513 178.890 176.300 0.129 0.000 0.972 8 D CA 1.382 55.479 54.000 0.161 0.000 0.835 8 D CB -0.786 40.087 40.800 0.122 0.000 0.966 8 D HN 0.366 nan 8.370 nan 0.000 0.476 9 G N 0.874 109.744 108.800 0.116 0.000 2.402 9 G HA2 -0.166 3.795 3.960 0.002 0.000 0.216 9 G HA3 -0.166 3.795 3.960 0.002 0.000 0.216 9 G C 1.853 176.838 174.900 0.142 0.000 1.162 9 G CA 0.448 45.616 45.100 0.113 0.000 0.777 9 G HN 0.205 nan 8.290 nan 0.000 0.539 10 V N 1.336 121.327 119.914 0.128 0.000 2.453 10 V HA -0.009 4.112 4.120 0.002 0.000 0.247 10 V C 3.263 179.430 176.094 0.122 0.000 1.048 10 V CA 1.676 64.046 62.300 0.116 0.000 1.049 10 V CB -0.573 31.294 31.823 0.072 0.000 0.672 10 V HN 0.454 nan 8.190 nan 0.000 0.457 11 A N 0.225 123.129 122.820 0.139 0.000 1.883 11 A HA -0.267 4.055 4.320 0.002 0.000 0.217 11 A C 1.988 179.630 177.584 0.098 0.000 1.186 11 A CA 2.179 54.296 52.037 0.134 0.000 0.624 11 A CB -0.666 18.422 19.000 0.146 0.000 0.822 11 A HN 0.517 nan 8.150 nan 0.000 0.444 12 D N -1.670 118.787 120.400 0.094 0.000 2.092 12 D HA -0.169 4.472 4.640 0.002 0.000 0.193 12 D C 1.733 178.047 176.300 0.024 0.000 0.994 12 D CA 1.600 55.627 54.000 0.045 0.000 0.828 12 D CB -0.541 40.293 40.800 0.056 0.000 0.963 12 D HN 0.562 nan 8.370 nan 0.000 0.450 13 Y N 1.005 121.304 120.300 -0.002 0.000 2.165 13 Y HA -0.150 4.402 4.550 0.004 0.000 0.286 13 Y C 2.289 178.166 175.900 -0.038 0.000 1.155 13 Y CA 1.202 59.325 58.100 0.038 0.000 1.164 13 Y CB -0.301 38.215 38.460 0.092 0.000 0.978 13 Y HN -0.064 nan 8.280 nan 0.000 0.513 14 L N -0.396 120.895 121.223 0.114 0.000 2.017 14 L HA -0.286 4.056 4.340 0.002 0.000 0.208 14 L C 2.456 179.191 176.870 -0.226 0.000 1.073 14 L CA 1.714 56.527 54.840 -0.045 0.000 0.745 14 L CB -0.575 41.464 42.059 -0.034 0.000 0.894 14 L HN 0.254 nan 8.230 nan 0.000 0.432 15 Q N -1.164 118.565 119.800 -0.119 0.000 2.291 15 Q HA -0.132 4.209 4.340 0.002 0.000 0.205 15 Q C 2.046 177.841 176.000 -0.341 0.000 0.970 15 Q CA 1.629 57.336 55.803 -0.159 0.000 0.876 15 Q CB -0.028 28.694 28.738 -0.028 0.000 0.935 15 Q HN 0.520 nan 8.270 nan 0.000 0.455 16 T N -0.503 113.784 114.554 -0.444 0.000 2.814 16 T HA -0.056 4.295 4.350 0.002 0.000 0.254 16 T C 0.910 175.024 174.700 -0.976 0.000 1.037 16 T CA 0.954 62.621 62.100 -0.722 0.000 1.143 16 T CB -0.090 68.259 68.868 -0.864 0.000 0.866 16 T HN 0.257 nan 8.240 nan 0.000 0.431 17 Y N -0.048 119.900 120.300 -0.586 0.000 2.449 17 Y HA 0.318 4.869 4.550 0.003 0.000 0.254 17 Y C 0.611 176.255 175.900 -0.428 0.000 1.140 17 Y CA -0.712 57.067 58.100 -0.534 0.000 1.272 17 Y CB -0.443 37.691 38.460 -0.544 0.000 1.114 17 Y HN 0.426 nan 8.280 nan 0.000 0.525 18 H N 0.431 119.149 119.070 -0.586 0.000 2.826 18 H HA -0.190 4.368 4.556 0.002 0.000 0.306 18 H C -0.114 175.089 175.328 -0.208 0.000 1.235 18 H CA 0.668 56.123 56.048 -0.987 0.000 1.150 18 H CB -1.323 28.018 29.762 -0.702 0.000 1.409 18 H HN 0.428 nan 8.280 nan 0.000 0.420 19 K N -0.846 119.589 120.400 0.059 0.000 2.658 19 K HA 0.510 4.831 4.320 0.002 0.000 0.293 19 K C -1.291 175.412 176.600 0.172 0.000 1.026 19 K CA -1.069 55.333 56.287 0.192 0.000 0.871 19 K CB 1.460 34.083 32.500 0.205 0.000 1.524 19 K HN 0.003 nan 8.250 nan 0.000 0.400 20 L N 1.093 122.361 121.223 0.075 0.000 2.439 20 L HA 0.427 4.768 4.340 0.002 0.000 0.261 20 L C -2.078 174.758 176.870 -0.057 0.000 1.153 20 L CA -2.096 52.709 54.840 -0.057 0.000 0.808 20 L CB 0.789 42.725 42.059 -0.204 0.000 1.126 20 L HN 0.535 nan 8.230 nan 0.000 0.460 21 P HA -0.013 nan 4.420 nan 0.000 0.271 21 P C -0.337 176.867 177.300 -0.160 0.000 1.233 21 P CA -0.206 62.460 63.100 -0.723 0.000 0.789 21 P CB 0.430 31.758 31.700 -0.620 0.000 0.951 22 D N 0.422 120.719 120.400 -0.173 0.000 2.392 22 D HA -0.090 4.551 4.640 0.002 0.000 0.228 22 D C 0.811 177.066 176.300 -0.075 0.000 1.003 22 D CA 0.743 54.703 54.000 -0.066 0.000 0.917 22 D CB -0.418 40.346 40.800 -0.059 0.000 0.890 22 D HN 0.475 nan 8.370 nan 0.000 0.532 23 N N -0.084 118.534 118.700 -0.137 0.000 2.313 23 N HA -0.102 4.639 4.740 0.002 0.000 0.207 23 N C -0.415 174.864 175.510 -0.386 0.000 1.141 23 N CA -0.167 52.737 53.050 -0.242 0.000 0.830 23 N CB -0.047 38.260 38.487 -0.300 0.000 1.008 23 N HN 0.096 nan 8.380 nan 0.000 0.481 24 Y N 1.225 121.477 120.300 -0.080 0.000 2.446 24 Y HA 0.588 5.141 4.550 0.005 0.000 0.338 24 Y C 0.447 176.318 175.900 -0.047 0.000 1.055 24 Y CA -1.125 56.939 58.100 -0.060 0.000 1.101 24 Y CB 1.722 40.159 38.460 -0.038 0.000 1.221 24 Y HN 0.004 nan 8.280 nan 0.000 0.460 25 I N -0.962 119.669 120.570 0.101 0.000 2.827 25 I HA 0.632 4.804 4.170 0.002 0.000 0.298 25 I C -0.372 175.763 176.117 0.030 0.000 1.235 25 I CA -1.092 60.232 61.300 0.041 0.000 1.021 25 I CB 2.273 40.255 38.000 -0.030 0.000 1.259 25 I HN 0.575 nan 8.210 nan 0.000 0.427 26 T N 0.659 115.242 114.554 0.048 0.000 2.828 26 T HA 0.339 4.691 4.350 0.002 0.000 0.290 26 T C 0.804 175.523 174.700 0.033 0.000 1.019 26 T CA -0.406 61.727 62.100 0.056 0.000 1.031 26 T CB 1.371 70.288 68.868 0.081 0.000 1.001 26 T HN 0.822 nan 8.240 nan 0.000 0.531 27 K N 0.447 120.895 120.400 0.080 0.000 2.063 27 K HA -0.126 4.196 4.320 0.002 0.000 0.208 27 K C 2.654 179.398 176.600 0.239 0.000 1.048 27 K CA 1.498 57.905 56.287 0.199 0.000 0.928 27 K CB -0.487 32.200 32.500 0.311 0.000 0.713 27 K HN 0.604 nan 8.250 nan 0.000 0.442 28 S N 0.937 116.731 115.700 0.157 0.000 2.382 28 S HA -0.164 4.308 4.470 0.002 0.000 0.228 28 S C 1.703 176.372 174.600 0.115 0.000 1.027 28 S CA 1.315 59.593 58.200 0.130 0.000 0.991 28 S CB -0.066 63.190 63.200 0.093 0.000 0.823 28 S HN 0.278 nan 8.310 nan 0.000 0.469 29 E N 0.623 120.876 120.200 0.089 0.000 2.152 29 E HA 0.020 4.372 4.350 0.002 0.000 0.192 29 E C 2.361 179.005 176.600 0.073 0.000 0.983 29 E CA 0.844 57.283 56.400 0.066 0.000 0.818 29 E CB -0.244 29.482 29.700 0.043 0.000 0.758 29 E HN 0.604 nan 8.360 nan 0.000 0.467 30 A N 1.481 124.346 122.820 0.076 0.000 1.873 30 A HA -0.229 4.092 4.320 0.002 0.000 0.215 30 A C 2.096 179.851 177.584 0.285 0.000 1.186 30 A CA 1.228 53.319 52.037 0.090 0.000 0.616 30 A CB -0.419 18.484 19.000 -0.161 0.000 0.823 30 A HN 0.135 nan 8.150 nan 0.000 0.442 31 Q N -0.510 119.510 119.800 0.366 0.000 2.096 31 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 31 Q C 2.387 178.480 176.000 0.155 0.000 0.982 31 Q CA 1.478 57.445 55.803 0.273 0.000 0.850 31 Q CB -0.443 28.413 28.738 0.196 0.000 0.901 31 Q HN 0.683 nan 8.270 nan 0.000 0.422 32 A N 0.919 123.813 122.820 0.123 0.000 1.978 32 A HA -0.148 4.173 4.320 0.002 0.000 0.220 32 A C 1.970 179.599 177.584 0.076 0.000 1.170 32 A CA 1.110 53.196 52.037 0.081 0.000 0.636 32 A CB -0.559 18.481 19.000 0.066 0.000 0.810 32 A HN 0.308 nan 8.150 nan 0.000 0.448 33 L N -1.762 119.515 121.223 0.091 0.000 2.478 33 L HA 0.143 4.485 4.340 0.002 0.000 0.223 33 L C 1.655 178.578 176.870 0.088 0.000 1.140 33 L CA 0.654 55.539 54.840 0.075 0.000 0.842 33 L CB -0.157 41.940 42.059 0.064 0.000 0.953 33 L HN 0.616 nan 8.230 nan 0.000 0.452 34 G N -1.711 107.158 108.800 0.115 0.000 2.175 34 G HA2 -0.256 3.706 3.960 0.002 0.000 0.182 34 G HA3 -0.256 3.706 3.960 0.002 0.000 0.182 34 G C -0.259 174.730 174.900 0.148 0.000 1.003 34 G CA -0.525 44.635 45.100 0.100 0.000 0.666 34 G HN 0.220 nan 8.290 nan 0.000 0.506 35 W N 1.604 122.902 121.300 -0.004 0.000 2.251 35 W HA 0.520 5.178 4.660 -0.003 0.000 0.327 35 W C -0.225 176.291 176.519 -0.005 0.000 1.361 35 W CA -0.333 57.005 57.345 -0.011 0.000 1.234 35 W CB 0.927 30.379 29.460 -0.013 0.000 1.212 35 W HN 0.318 nan 8.180 nan 0.000 0.557 36 V N 9.077 128.721 119.914 -0.451 0.000 2.398 36 V HA 0.302 4.423 4.120 0.002 0.000 0.282 36 V C 1.019 176.665 176.094 -0.747 0.000 1.014 36 V CA -0.265 61.708 62.300 -0.544 0.000 0.838 36 V CB 0.319 32.010 31.823 -0.220 0.000 1.018 36 V HN 0.874 nan 8.190 nan 0.000 0.432 37 A N 4.106 126.238 122.820 -1.147 0.000 1.896 37 A HA -0.210 4.112 4.320 0.002 0.000 0.220 37 A C 2.364 179.870 177.584 -0.130 0.000 1.206 37 A CA 2.747 54.374 52.037 -0.683 0.000 0.647 37 A CB -0.619 18.047 19.000 -0.556 0.000 0.828 37 A HN 1.195 nan 8.150 nan 0.000 0.455 38 S N -0.449 115.201 115.700 -0.085 0.000 2.465 38 S HA -0.144 4.327 4.470 0.002 0.000 0.241 38 S C 1.566 176.299 174.600 0.222 0.000 1.000 38 S CA 1.540 59.809 58.200 0.115 0.000 0.964 38 S CB -0.312 62.906 63.200 0.031 0.000 0.763 38 S HN 0.661 nan 8.310 nan 0.000 0.512 39 K N 0.622 121.039 120.400 0.028 0.000 2.356 39 K HA 0.227 4.549 4.320 0.002 0.000 0.195 39 K C 1.195 177.634 176.600 -0.268 0.000 1.037 39 K CA 0.361 56.646 56.287 -0.002 0.000 1.014 39 K CB -0.282 32.195 32.500 -0.039 0.000 0.815 39 K HN 0.507 nan 8.250 nan 0.000 0.507 40 G N 3.767 112.286 108.800 -0.469 0.000 2.323 40 G HA2 -0.246 3.716 3.960 0.002 0.000 0.292 40 G HA3 -0.246 3.716 3.960 0.002 0.000 0.292 40 G C 0.024 174.727 174.900 -0.329 0.000 1.040 40 G CA 0.643 45.211 45.100 -0.888 0.000 0.942 40 G HN 0.504 nan 8.290 nan 0.000 0.506 41 N N -0.354 118.331 118.700 -0.024 0.000 2.321 41 N HA 0.223 4.964 4.740 0.002 0.000 0.242 41 N C 1.591 177.215 175.510 0.190 0.000 1.141 41 N CA 0.017 53.105 53.050 0.064 0.000 0.864 41 N CB 0.316 38.832 38.487 0.049 0.000 1.100 41 N HN 0.396 nan 8.380 nan 0.000 0.510 42 L N 1.065 122.430 121.223 0.237 0.000 2.042 42 L HA 0.024 4.366 4.340 0.002 0.000 0.210 42 L C 2.186 179.075 176.870 0.033 0.000 1.076 42 L CA 1.887 56.744 54.840 0.028 0.000 0.749 42 L CB -0.882 41.001 42.059 -0.294 0.000 0.893 42 L HN 0.297 nan 8.230 nan 0.000 0.432 43 A N -1.256 121.612 122.820 0.080 0.000 2.125 43 A HA -0.170 4.152 4.320 0.002 0.000 0.219 43 A C 1.882 179.473 177.584 0.011 0.000 1.156 43 A CA 1.673 53.729 52.037 0.032 0.000 0.671 43 A CB -0.636 18.361 19.000 -0.004 0.000 0.794 43 A HN 0.576 nan 8.150 nan 0.000 0.459 44 D N -0.475 119.941 120.400 0.027 0.000 2.183 44 D HA -0.064 4.577 4.640 0.002 0.000 0.205 44 D C 2.103 178.420 176.300 0.027 0.000 0.962 44 D CA 1.785 55.798 54.000 0.022 0.000 0.849 44 D CB -0.158 40.658 40.800 0.028 0.000 0.978 44 D HN 0.478 nan 8.370 nan 0.000 0.488 45 V N -1.937 118.004 119.914 0.045 0.000 3.354 45 V HA 0.507 4.628 4.120 0.002 0.000 0.258 45 V C 0.784 176.888 176.094 0.016 0.000 1.159 45 V CA 0.642 62.968 62.300 0.045 0.000 1.125 45 V CB 0.011 31.889 31.823 0.091 0.000 0.774 45 V HN 0.074 nan 8.190 nan 0.000 0.464 46 A N 0.607 123.423 122.820 -0.007 0.000 3.307 46 A HA 0.705 5.026 4.320 0.002 0.000 0.289 46 A C -2.953 174.608 177.584 -0.039 0.000 1.138 46 A CA -1.049 50.968 52.037 -0.033 0.000 0.860 46 A CB 0.164 19.125 19.000 -0.066 0.000 1.318 46 A HN 0.345 nan 8.150 nan 0.000 0.551 47 P HA 0.254 nan 4.420 nan 0.000 0.264 47 P C 1.300 178.567 177.300 -0.056 0.000 1.183 47 P CA 2.287 65.364 63.100 -0.038 0.000 0.763 47 P CB 0.731 32.411 31.700 -0.034 0.000 0.807 48 G N 1.058 109.818 108.800 -0.066 0.000 2.196 48 G HA2 -0.245 3.716 3.960 0.002 0.000 0.268 48 G HA3 -0.245 3.716 3.960 0.002 0.000 0.268 48 G C 0.223 175.052 174.900 -0.118 0.000 0.975 48 G CA 0.162 45.208 45.100 -0.091 0.000 0.648 48 G HN 0.485 nan 8.290 nan 0.000 0.538 49 K N 0.349 120.688 120.400 -0.101 0.000 2.095 49 K HA 0.764 5.085 4.320 0.002 0.000 0.252 49 K C -0.062 176.451 176.600 -0.146 0.000 0.977 49 K CA -0.336 55.856 56.287 -0.158 0.000 0.900 49 K CB 1.709 34.127 32.500 -0.137 0.000 1.060 49 K HN 0.137 nan 8.250 nan 0.000 0.449 50 S N 0.862 116.389 115.700 -0.288 0.000 2.599 50 S HA 0.485 4.956 4.470 0.002 0.000 0.287 50 S C -0.237 174.238 174.600 -0.207 0.000 1.105 50 S CA -0.815 57.223 58.200 -0.269 0.000 0.899 50 S CB 1.237 64.235 63.200 -0.337 0.000 1.100 50 S HN 0.307 nan 8.310 nan 0.000 0.482 51 I N 2.414 122.835 120.570 -0.249 0.000 2.588 51 I HA 0.535 4.707 4.170 0.002 0.000 0.283 51 I C 0.918 177.132 176.117 0.163 0.000 1.119 51 I CA 0.647 61.859 61.300 -0.146 0.000 1.419 51 I CB 0.071 37.909 38.000 -0.269 0.000 1.394 51 I HN 0.833 nan 8.210 nan 0.000 0.562 52 G N 2.577 111.496 108.800 0.198 0.000 2.519 52 G HA2 0.506 4.468 3.960 0.002 0.000 0.292 52 G HA3 0.506 4.468 3.960 0.002 0.000 0.292 52 G C -0.013 174.977 174.900 0.150 0.000 1.507 52 G CA 0.164 45.377 45.100 0.188 0.000 0.806 52 G HN 0.954 nan 8.290 nan 0.000 0.523 53 G N -0.220 108.683 108.800 0.172 0.000 2.213 53 G HA2 -0.203 3.758 3.960 0.002 0.000 0.226 53 G HA3 -0.203 3.758 3.960 0.002 0.000 0.226 53 G C 0.022 175.011 174.900 0.147 0.000 0.992 53 G CA 0.407 45.632 45.100 0.208 0.000 0.632 53 G HN 0.822 nan 8.290 nan 0.000 0.511 54 D N 1.243 121.719 120.400 0.127 0.000 2.362 54 D HA 0.330 4.971 4.640 0.002 0.000 0.242 54 D C 1.171 177.522 176.300 0.085 0.000 1.132 54 D CA -0.179 53.883 54.000 0.104 0.000 0.907 54 D CB 0.845 41.716 40.800 0.119 0.000 1.195 54 D HN 0.067 nan 8.370 nan 0.000 0.429 55 I N 1.613 122.221 120.570 0.064 0.000 2.710 55 I HA -0.080 4.091 4.170 0.002 0.000 0.286 55 I C 0.266 176.444 176.117 0.102 0.000 1.181 55 I CA 0.324 61.655 61.300 0.052 0.000 1.430 55 I CB -0.515 37.496 38.000 0.018 0.000 1.367 55 I HN 0.225 nan 8.210 nan 0.000 0.577 56 F N 5.514 125.443 119.950 -0.034 0.000 2.375 56 F HA 0.276 4.804 4.527 0.002 0.000 0.361 56 F C 1.305 177.071 175.800 -0.056 0.000 1.117 56 F CA -0.195 57.774 58.000 -0.051 0.000 1.037 56 F CB 1.323 40.302 39.000 -0.035 0.000 1.192 56 F HN 0.497 nan 8.300 nan 0.000 0.452 57 S N 3.406 118.774 115.700 -0.554 0.000 2.399 57 S HA -0.205 4.267 4.470 0.002 0.000 0.231 57 S C 0.938 175.258 174.600 -0.467 0.000 1.022 57 S CA 1.396 59.342 58.200 -0.422 0.000 0.983 57 S CB -0.517 62.455 63.200 -0.380 0.000 0.803 57 S HN 0.844 nan 8.310 nan 0.000 0.480 58 N N 0.492 118.649 118.700 -0.906 0.000 2.735 58 N HA -0.206 4.536 4.740 0.002 0.000 0.248 58 N C 0.573 175.867 175.510 -0.359 0.000 1.083 58 N CA 0.610 53.321 53.050 -0.565 0.000 0.703 58 N CB -1.195 37.084 38.487 -0.347 0.000 1.005 58 N HN 0.474 nan 8.380 nan 0.000 0.550 59 R N 0.010 120.287 120.500 -0.371 0.000 2.117 59 R HA -0.152 4.189 4.340 0.002 0.000 0.243 59 R C 1.163 177.360 176.300 -0.171 0.000 1.143 59 R CA 1.845 57.806 56.100 -0.232 0.000 0.968 59 R CB -0.200 29.967 30.300 -0.221 0.000 0.863 59 R HN 0.564 nan 8.270 nan 0.000 0.444 60 E N -0.481 119.615 120.200 -0.173 0.000 2.489 60 E HA 0.062 4.413 4.350 0.002 0.000 0.193 60 E C 0.713 177.249 176.600 -0.107 0.000 1.057 60 E CA 0.293 56.627 56.400 -0.109 0.000 0.866 60 E CB 0.509 30.168 29.700 -0.068 0.000 0.916 60 E HN 0.520 nan 8.360 nan 0.000 0.500 61 G N 1.998 110.706 108.800 -0.153 0.000 2.198 61 G HA2 -0.331 3.631 3.960 0.002 0.000 0.260 61 G HA3 -0.331 3.631 3.960 0.002 0.000 0.260 61 G C 0.913 175.707 174.900 -0.178 0.000 1.025 61 G CA 0.534 45.541 45.100 -0.155 0.000 0.769 61 G HN 0.127 nan 8.290 nan 0.000 0.507 62 K N -0.990 119.275 120.400 -0.226 0.000 2.155 62 K HA 0.127 4.448 4.320 0.002 0.000 0.203 62 K C 1.466 177.787 176.600 -0.464 0.000 1.052 62 K CA 0.685 56.831 56.287 -0.235 0.000 0.948 62 K CB 0.063 32.478 32.500 -0.141 0.000 0.728 62 K HN 0.539 nan 8.250 nan 0.000 0.448 63 L N 2.592 123.402 121.223 -0.689 0.000 2.344 63 L HA 0.270 4.611 4.340 0.002 0.000 0.272 63 L C -2.192 174.415 176.870 -0.439 0.000 1.035 63 L CA -2.356 51.931 54.840 -0.922 0.000 0.807 63 L CB 1.151 42.172 42.059 -1.731 0.000 1.237 63 L HN -0.092 nan 8.230 nan 0.000 0.442 64 P HA 0.050 nan 4.420 nan 0.000 0.266 64 P C -0.306 177.120 177.300 0.209 0.000 1.215 64 P CA 0.021 63.154 63.100 0.056 0.000 0.763 64 P CB 0.713 32.502 31.700 0.149 0.000 0.806 65 G N 2.697 111.566 108.800 0.114 0.000 2.437 65 G HA2 0.607 4.568 3.960 0.002 0.000 0.319 65 G HA3 0.607 4.568 3.960 0.002 0.000 0.319 65 G C -0.989 173.958 174.900 0.078 0.000 1.158 65 G CA -0.518 44.666 45.100 0.139 0.000 0.899 65 G HN 0.593 nan 8.290 nan 0.000 0.502 66 K N -0.160 120.269 120.400 0.048 0.000 2.589 66 K HA 0.339 4.660 4.320 0.002 0.000 0.265 66 K C -0.517 176.072 176.600 -0.018 0.000 0.935 66 K CA -0.605 55.685 56.287 0.005 0.000 0.850 66 K CB 1.766 34.259 32.500 -0.011 0.000 1.372 66 K HN 0.640 nan 8.250 nan 0.000 0.420 67 S N 1.698 117.386 115.700 -0.020 0.000 2.575 67 S HA 0.268 4.740 4.470 0.002 0.000 0.295 67 S C 1.150 175.723 174.600 -0.046 0.000 1.267 67 S CA 2.112 60.295 58.200 -0.028 0.000 1.074 67 S CB -0.364 62.822 63.200 -0.022 0.000 0.829 67 S HN 1.043 nan 8.310 nan 0.000 0.497 68 G N 4.165 112.934 108.800 -0.052 0.000 2.225 68 G HA2 -0.286 3.676 3.960 0.002 0.000 0.254 68 G HA3 -0.286 3.676 3.960 0.002 0.000 0.254 68 G C 0.180 175.011 174.900 -0.115 0.000 0.988 68 G CA 0.405 45.462 45.100 -0.072 0.000 0.625 68 G HN 0.910 nan 8.290 nan 0.000 0.527 69 R N 1.601 122.023 120.500 -0.130 0.000 2.265 69 R HA 0.538 4.879 4.340 0.002 0.000 0.314 69 R C 0.252 176.418 176.300 -0.223 0.000 1.053 69 R CA 0.555 56.515 56.100 -0.232 0.000 0.931 69 R CB 0.426 30.575 30.300 -0.252 0.000 1.024 69 R HN 0.337 nan 8.270 nan 0.000 0.457 70 T N 0.704 115.073 114.554 -0.309 0.000 2.912 70 T HA 0.509 4.861 4.350 0.002 0.000 0.288 70 T C -0.751 173.740 174.700 -0.348 0.000 1.030 70 T CA -0.783 61.196 62.100 -0.201 0.000 1.020 70 T CB 1.111 69.897 68.868 -0.137 0.000 1.056 70 T HN 0.569 nan 8.240 nan 0.000 0.480 71 W N 0.462 121.678 121.300 -0.140 0.000 2.706 71 W HA 0.754 5.415 4.660 0.002 0.000 0.346 71 W C 0.507 176.905 176.519 -0.201 0.000 1.071 71 W CA -0.962 56.284 57.345 -0.165 0.000 1.206 71 W CB 1.886 31.347 29.460 0.002 0.000 1.413 71 W HN 0.573 nan 8.180 nan 0.000 0.542 72 R N 0.935 121.319 120.500 -0.194 0.000 2.836 72 R HA 0.495 4.836 4.340 0.002 0.000 0.269 72 R C -0.928 175.147 176.300 -0.375 0.000 1.010 72 R CA -1.143 54.737 56.100 -0.367 0.000 0.930 72 R CB 2.786 32.656 30.300 -0.718 0.000 1.218 72 R HN 0.648 nan 8.270 nan 0.000 0.473 73 E N 0.254 120.414 120.200 -0.068 0.000 2.392 73 E HA 0.833 5.184 4.350 0.002 0.000 0.269 73 E C -1.670 175.062 176.600 0.220 0.000 0.924 73 E CA -1.243 55.222 56.400 0.108 0.000 0.784 73 E CB 2.319 32.128 29.700 0.183 0.000 1.292 73 E HN 0.568 nan 8.360 nan 0.000 0.447 74 A N 1.505 124.457 122.820 0.219 0.000 2.547 74 A HA 0.462 4.784 4.320 0.002 0.000 0.297 74 A C -1.681 176.002 177.584 0.165 0.000 1.056 74 A CA -0.944 51.172 52.037 0.131 0.000 0.688 74 A CB 1.474 20.391 19.000 -0.139 0.000 1.282 74 A HN 0.616 nan 8.150 nan 0.000 0.400 75 D N 1.274 121.803 120.400 0.217 0.000 2.389 75 D HA 0.465 5.106 4.640 0.002 0.000 0.247 75 D C -0.008 176.405 176.300 0.187 0.000 1.128 75 D CA 0.578 54.680 54.000 0.170 0.000 0.884 75 D CB 0.639 41.484 40.800 0.075 0.000 1.194 75 D HN 0.313 nan 8.370 nan 0.000 0.441 76 I N 2.456 123.046 120.570 0.033 0.000 2.569 76 I HA 0.195 4.366 4.170 0.002 0.000 0.296 76 I C 0.424 176.451 176.117 -0.149 0.000 1.028 76 I CA -0.571 60.635 61.300 -0.157 0.000 1.082 76 I CB 1.629 39.239 38.000 -0.651 0.000 1.264 76 I HN 0.371 nan 8.210 nan 0.000 0.429 77 N N 2.614 121.224 118.700 -0.150 0.000 2.782 77 N HA -0.289 4.452 4.740 0.002 0.000 0.251 77 N C -0.542 174.961 175.510 -0.011 0.000 1.101 77 N CA 0.811 53.804 53.050 -0.095 0.000 0.764 77 N CB -1.656 36.764 38.487 -0.112 0.000 1.122 77 N HN 0.646 nan 8.380 nan 0.000 0.561 78 Y N 0.437 120.683 120.300 -0.090 0.000 2.308 78 Y HA 0.432 4.984 4.550 0.003 0.000 0.329 78 Y C 1.499 177.342 175.900 -0.096 0.000 1.111 78 Y CA 0.670 58.726 58.100 -0.073 0.000 1.179 78 Y CB 1.074 39.494 38.460 -0.066 0.000 1.201 78 Y HN 0.012 nan 8.280 nan 0.000 0.483 79 T N 2.005 115.997 114.554 -0.936 0.000 3.232 79 T HA 0.193 4.545 4.350 0.002 0.000 0.259 79 T C -0.581 173.585 174.700 -0.890 0.000 0.987 79 T CA 0.564 62.269 62.100 -0.659 0.000 1.096 79 T CB 0.007 68.659 68.868 -0.361 0.000 1.131 79 T HN 0.616 nan 8.240 nan 0.000 0.445 80 S N -0.736 114.344 115.700 -1.034 0.000 2.611 80 S HA 0.672 5.144 4.470 0.002 0.000 0.268 80 S C 0.050 174.482 174.600 -0.280 0.000 1.156 80 S CA -0.077 57.796 58.200 -0.545 0.000 0.817 80 S CB 1.366 64.424 63.200 -0.236 0.000 1.122 80 S HN 1.186 nan 8.310 nan 0.000 0.466 81 G N 0.456 109.251 108.800 -0.009 0.000 2.527 81 G HA2 -0.020 3.942 3.960 0.002 0.000 0.227 81 G HA3 -0.020 3.942 3.960 0.002 0.000 0.227 81 G C -0.699 174.264 174.900 0.105 0.000 1.291 81 G CA -0.332 44.775 45.100 0.011 0.000 0.904 81 G HN 1.117 nan 8.290 nan 0.000 0.577 82 F N 1.863 121.951 119.950 0.230 0.000 2.459 82 F HA 0.512 5.040 4.527 0.002 0.000 0.346 82 F C 1.806 177.782 175.800 0.293 0.000 1.128 82 F CA 0.074 58.213 58.000 0.231 0.000 1.268 82 F CB 0.582 39.663 39.000 0.135 0.000 1.161 82 F HN 0.448 nan 8.300 nan 0.000 0.583 83 R N 1.790 122.520 120.500 0.383 0.000 2.643 83 R HA 0.097 4.438 4.340 0.002 0.000 0.270 83 R C 0.102 176.542 176.300 0.233 0.000 1.061 83 R CA -0.459 55.785 56.100 0.241 0.000 1.107 83 R CB 0.231 30.609 30.300 0.130 0.000 0.999 83 R HN 0.704 nan 8.270 nan 0.000 0.460 84 N N -0.621 118.203 118.700 0.207 0.000 2.531 84 N HA 0.034 4.776 4.740 0.002 0.000 0.301 84 N C 0.122 175.677 175.510 0.075 0.000 1.310 84 N CA -0.585 52.543 53.050 0.131 0.000 0.949 84 N CB 0.269 38.835 38.487 0.133 0.000 1.111 84 N HN 0.449 nan 8.380 nan 0.000 0.565 85 S N -3.114 112.613 115.700 0.046 0.000 2.568 85 S HA 0.225 4.697 4.470 0.002 0.000 0.232 85 S C -0.789 173.828 174.600 0.030 0.000 0.975 85 S CA -0.634 57.585 58.200 0.033 0.000 0.949 85 S CB -0.546 62.653 63.200 -0.002 0.000 0.829 85 S HN 0.450 nan 8.310 nan 0.000 0.479 86 D N 2.618 123.059 120.400 0.068 0.000 2.198 86 D HA 0.519 5.161 4.640 0.002 0.000 0.245 86 D C 0.101 176.459 176.300 0.096 0.000 1.079 86 D CA -0.176 53.902 54.000 0.131 0.000 0.854 86 D CB 0.957 41.826 40.800 0.115 0.000 1.148 86 D HN 0.168 nan 8.370 nan 0.000 0.456 87 R N 1.425 122.028 120.500 0.171 0.000 2.707 87 R HA 0.550 4.891 4.340 0.002 0.000 0.272 87 R C -0.760 175.743 176.300 0.339 0.000 1.011 87 R CA -0.835 55.363 56.100 0.164 0.000 0.893 87 R CB 2.272 32.588 30.300 0.026 0.000 1.233 87 R HN 0.451 nan 8.270 nan 0.000 0.464 88 I N 2.178 122.931 120.570 0.305 0.000 2.493 88 I HA 0.392 4.564 4.170 0.002 0.000 0.298 88 I C -1.082 175.231 176.117 0.327 0.000 0.998 88 I CA -0.970 60.554 61.300 0.373 0.000 1.137 88 I CB 1.146 39.354 38.000 0.347 0.000 1.310 88 I HN 0.247 nan 8.210 nan 0.000 0.445 89 L N 8.201 129.627 121.223 0.337 0.000 2.333 89 L HA 0.467 4.809 4.340 0.002 0.000 0.280 89 L C -1.130 176.068 176.870 0.546 0.000 1.004 89 L CA -0.681 54.310 54.840 0.251 0.000 0.820 89 L CB 1.155 43.168 42.059 -0.076 0.000 1.247 89 L HN 0.590 nan 8.230 nan 0.000 0.416 90 Y N 0.219 120.741 120.300 0.370 0.000 2.457 90 Y HA 0.720 5.271 4.550 0.002 0.000 0.343 90 Y C 0.048 175.898 175.900 -0.084 0.000 0.994 90 Y CA -1.325 56.920 58.100 0.241 0.000 1.031 90 Y CB 1.293 39.887 38.460 0.223 0.000 1.246 90 Y HN 0.572 nan 8.280 nan 0.000 0.449 91 S N 0.538 115.904 115.700 -0.557 0.000 2.713 91 S HA 0.321 4.793 4.470 0.002 0.000 0.283 91 S C 0.869 174.862 174.600 -1.011 0.000 1.161 91 S CA -0.137 57.360 58.200 -1.172 0.000 0.999 91 S CB 1.194 63.343 63.200 -1.750 0.000 1.039 91 S HN 1.028 nan 8.310 nan 0.000 0.548 92 S N -0.001 115.143 115.700 -0.927 0.000 2.442 92 S HA -0.111 4.360 4.470 0.002 0.000 0.236 92 S C 0.718 174.669 174.600 -1.081 0.000 1.007 92 S CA 0.913 58.574 58.200 -0.897 0.000 0.965 92 S CB -0.751 62.138 63.200 -0.518 0.000 0.773 92 S HN 0.894 nan 8.310 nan 0.000 0.504 93 D N -0.905 118.967 120.400 -0.880 0.000 2.463 93 D HA 0.072 4.713 4.640 0.002 0.000 0.224 93 D C -0.398 175.637 176.300 -0.441 0.000 1.174 93 D CA -0.777 52.864 54.000 -0.597 0.000 0.829 93 D CB -1.312 39.310 40.800 -0.296 0.000 0.993 93 D HN 0.588 nan 8.370 nan 0.000 0.497 94 W N 0.224 121.420 121.300 -0.173 0.000 4.435 94 W HA -0.238 4.423 4.660 0.002 0.000 0.351 94 W C -0.327 176.185 176.519 -0.011 0.000 1.319 94 W CA -0.422 56.878 57.345 -0.076 0.000 0.791 94 W CB -2.380 27.031 29.460 -0.081 0.000 2.419 94 W HN 0.073 nan 8.180 nan 0.000 1.406 95 L N 1.619 122.852 121.223 0.016 0.000 2.417 95 L HA 0.372 4.714 4.340 0.002 0.000 0.268 95 L C 0.936 177.998 176.870 0.320 0.000 1.158 95 L CA -0.530 54.410 54.840 0.167 0.000 0.819 95 L CB 0.258 42.457 42.059 0.233 0.000 1.112 95 L HN -0.116 nan 8.230 nan 0.000 0.458 96 I N 2.502 123.255 120.570 0.305 0.000 2.478 96 I HA 0.373 4.544 4.170 0.002 0.000 0.287 96 I C -0.673 175.569 176.117 0.210 0.000 1.042 96 I CA -0.495 61.010 61.300 0.342 0.000 1.067 96 I CB 1.375 39.513 38.000 0.229 0.000 1.233 96 I HN 0.400 nan 8.210 nan 0.000 0.431 97 Y N 4.598 125.052 120.300 0.257 0.000 2.633 97 Y HA 0.644 5.196 4.550 0.002 0.000 0.339 97 Y C 0.127 176.129 175.900 0.169 0.000 1.045 97 Y CA -0.896 57.306 58.100 0.169 0.000 1.098 97 Y CB 2.136 40.658 38.460 0.103 0.000 1.296 97 Y HN 0.494 nan 8.280 nan 0.000 0.494 98 K N -0.890 119.665 120.400 0.258 0.000 2.512 98 K HA 0.832 5.153 4.320 0.002 0.000 0.263 98 K C -1.525 175.085 176.600 0.018 0.000 0.966 98 K CA -0.912 55.435 56.287 0.100 0.000 0.851 98 K CB 2.476 34.755 32.500 -0.368 0.000 1.395 98 K HN 0.546 nan 8.250 nan 0.000 0.440 99 T N -0.113 114.411 114.554 -0.050 0.000 2.933 99 T HA 0.359 4.711 4.350 0.002 0.000 0.305 99 T C -0.295 174.345 174.700 -0.100 0.000 1.092 99 T CA -0.263 61.688 62.100 -0.248 0.000 1.008 99 T CB 1.563 70.068 68.868 -0.605 0.000 1.102 99 T HN 0.807 nan 8.240 nan 0.000 0.469 100 T N -0.378 114.108 114.554 -0.113 0.000 3.043 100 T HA 0.246 4.598 4.350 0.002 0.000 0.272 100 T C 0.174 174.855 174.700 -0.031 0.000 0.990 100 T CA 0.045 62.153 62.100 0.014 0.000 0.897 100 T CB -0.047 68.841 68.868 0.032 0.000 1.111 100 T HN 0.614 nan 8.240 nan 0.000 0.529 101 D N 0.248 120.586 120.400 -0.104 0.000 2.788 101 D HA 0.109 4.751 4.640 0.002 0.000 0.289 101 D C 0.214 176.502 176.300 -0.020 0.000 1.340 101 D CA -0.710 53.255 54.000 -0.058 0.000 0.831 101 D CB -1.307 39.454 40.800 -0.066 0.000 1.103 101 D HN 0.531 nan 8.370 nan 0.000 0.476 102 H N 0.848 119.779 119.070 -0.233 0.000 2.748 102 H HA -0.293 4.265 4.556 0.003 0.000 0.322 102 H C -0.545 174.698 175.328 -0.142 0.000 1.208 102 H CA 0.790 56.679 56.048 -0.266 0.000 1.151 102 H CB -1.262 28.488 29.762 -0.020 0.000 1.505 102 H HN 0.405 nan 8.280 nan 0.000 0.429 103 Y N -2.859 117.286 120.300 -0.258 0.000 4.798 103 Y HA -0.393 4.158 4.550 0.002 0.000 0.237 103 Y C 1.697 177.391 175.900 -0.343 0.000 1.017 103 Y CA 1.372 59.223 58.100 -0.414 0.000 2.010 103 Y CB -2.082 36.374 38.460 -0.007 0.000 1.582 103 Y HN 0.516 nan 8.280 nan 0.000 0.621 104 Q N 0.238 119.939 119.800 -0.166 0.000 2.049 104 Q HA -0.005 4.336 4.340 0.002 0.000 0.198 104 Q C 1.120 177.054 176.000 -0.109 0.000 0.971 104 Q CA 1.646 57.412 55.803 -0.062 0.000 0.833 104 Q CB 0.237 28.957 28.738 -0.030 0.000 0.896 104 Q HN 0.616 nan 8.270 nan 0.000 0.434 105 T N -2.221 112.164 114.554 -0.282 0.000 2.906 105 T HA 0.635 4.987 4.350 0.002 0.000 0.295 105 T C -0.890 173.553 174.700 -0.428 0.000 1.061 105 T CA -0.824 61.167 62.100 -0.181 0.000 1.000 105 T CB 1.322 70.147 68.868 -0.071 0.000 1.103 105 T HN -0.050 nan 8.240 nan 0.000 0.486 106 F N 0.179 120.139 119.950 0.016 0.000 2.563 106 F HA 0.670 5.198 4.527 0.002 0.000 0.316 106 F C 0.385 176.248 175.800 0.104 0.000 1.076 106 F CA -0.766 57.261 58.000 0.044 0.000 0.921 106 F CB 2.829 41.835 39.000 0.011 0.000 1.209 106 F HN 0.612 nan 8.300 nan 0.000 0.462 107 T N 1.775 116.486 114.554 0.262 0.000 2.812 107 T HA 0.264 4.616 4.350 0.002 0.000 0.282 107 T C -0.643 174.072 174.700 0.025 0.000 0.990 107 T CA -0.915 61.254 62.100 0.115 0.000 0.960 107 T CB 1.392 70.240 68.868 -0.034 0.000 0.948 107 T HN 0.452 nan 8.240 nan 0.000 0.438 108 K N 3.350 123.637 120.400 -0.188 0.000 2.322 108 K HA 0.311 4.632 4.320 0.002 0.000 0.283 108 K C 0.824 177.235 176.600 -0.314 0.000 1.042 108 K CA -0.242 55.619 56.287 -0.711 0.000 0.958 108 K CB 0.210 32.280 32.500 -0.717 0.000 0.984 108 K HN 0.717 nan 8.250 nan 0.000 0.473 109 I N 0.467 120.888 120.570 -0.249 0.000 4.240 109 I HA 0.320 4.491 4.170 0.002 0.000 0.331 109 I C 0.001 176.082 176.117 -0.059 0.000 1.381 109 I CA -0.705 60.529 61.300 -0.109 0.000 1.136 109 I CB 0.333 38.299 38.000 -0.057 0.000 1.137 109 I HN 0.286 nan 8.210 nan 0.000 0.411 110 R N 0.000 120.455 120.500 -0.075 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 110 R CB 0.000 30.322 30.300 0.036 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535