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 1ugi_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.655 174.700 -0.075 0.000 1.109 2 T CA 0.000 62.057 62.100 -0.072 0.000 1.349 2 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 3 N N 0.066 118.711 118.700 -0.092 0.000 2.058 3 N HA -0.004 4.707 4.740 -0.049 0.000 0.191 3 N C 1.997 177.453 175.510 -0.090 0.000 1.037 3 N CA 1.492 54.494 53.050 -0.079 0.000 0.848 3 N CB -0.179 38.261 38.487 -0.079 0.000 1.021 3 N HN 0.419 nan 8.380 nan 0.000 0.422 4 L N 0.797 121.934 121.223 -0.144 0.000 2.013 4 L HA -0.231 4.080 4.340 -0.049 0.000 0.212 4 L C 2.608 179.417 176.870 -0.101 0.000 1.073 4 L CA 1.386 56.126 54.840 -0.166 0.000 0.753 4 L CB -0.900 40.982 42.059 -0.295 0.000 0.890 4 L HN 0.350 nan 8.230 nan 0.000 0.432 5 S N -0.874 114.773 115.700 -0.088 0.000 2.370 5 S HA -0.225 4.216 4.470 -0.049 0.000 0.226 5 S C 1.584 176.159 174.600 -0.041 0.000 1.033 5 S CA 1.467 59.634 58.200 -0.054 0.000 1.011 5 S CB -0.514 62.658 63.200 -0.047 0.000 0.852 5 S HN 0.379 nan 8.310 nan 0.000 0.457 6 D N 1.874 122.249 120.400 -0.043 0.000 2.097 6 D HA 0.008 4.619 4.640 -0.049 0.000 0.195 6 D C 1.885 178.169 176.300 -0.026 0.000 0.989 6 D CA 1.134 55.115 54.000 -0.031 0.000 0.827 6 D CB -0.451 40.331 40.800 -0.029 0.000 0.966 6 D HN 0.464 nan 8.370 nan 0.000 0.456 7 I N 0.756 121.308 120.570 -0.029 0.000 2.286 7 I HA -0.215 3.926 4.170 -0.049 0.000 0.248 7 I C 2.327 178.433 176.117 -0.018 0.000 1.115 7 I CA 0.733 62.021 61.300 -0.020 0.000 1.392 7 I CB -0.084 37.905 38.000 -0.018 0.000 1.065 7 I HN 0.002 nan 8.210 nan 0.000 0.418 8 I N -0.013 120.545 120.570 -0.021 0.000 2.546 8 I HA -0.183 3.957 4.170 -0.049 0.000 0.255 8 I C 2.538 178.645 176.117 -0.018 0.000 1.163 8 I CA 0.964 62.256 61.300 -0.014 0.000 1.457 8 I CB -0.458 37.536 38.000 -0.009 0.000 1.092 8 I HN 0.324 nan 8.210 nan 0.000 0.434 9 E N 2.183 122.371 120.200 -0.020 0.000 2.107 9 E HA -0.235 4.085 4.350 -0.049 0.000 0.191 9 E C 2.078 178.667 176.600 -0.019 0.000 0.982 9 E CA 1.302 57.690 56.400 -0.020 0.000 0.809 9 E CB 0.171 29.859 29.700 -0.020 0.000 0.756 9 E HN 0.511 nan 8.360 nan 0.000 0.459 10 K N 1.046 121.436 120.400 -0.018 0.000 2.063 10 K HA -0.206 4.084 4.320 -0.049 0.000 0.208 10 K C 1.954 178.544 176.600 -0.017 0.000 1.048 10 K CA 1.927 58.205 56.287 -0.016 0.000 0.928 10 K CB -0.292 32.200 32.500 -0.015 0.000 0.713 10 K HN -0.059 nan 8.250 nan 0.000 0.442 11 E N 0.496 120.686 120.200 -0.017 0.000 2.112 11 E HA -0.097 4.224 4.350 -0.049 0.000 0.190 11 E C 1.649 178.235 176.600 -0.022 0.000 0.979 11 E CA 1.833 58.222 56.400 -0.018 0.000 0.814 11 E CB -0.105 29.586 29.700 -0.015 0.000 0.762 11 E HN 0.580 nan 8.360 nan 0.000 0.460 12 T N -4.419 110.120 114.554 -0.025 0.000 3.015 12 T HA 0.317 4.638 4.350 -0.049 0.000 0.250 12 T C 1.571 176.253 174.700 -0.031 0.000 1.057 12 T CA 0.354 62.435 62.100 -0.033 0.000 1.066 12 T CB 0.386 69.229 68.868 -0.041 0.000 0.959 12 T HN 0.349 nan 8.240 nan 0.000 0.488 13 G N 1.663 110.447 108.800 -0.026 0.000 2.143 13 G HA2 -0.197 3.733 3.960 -0.049 0.000 0.249 13 G HA3 -0.197 3.733 3.960 -0.049 0.000 0.249 13 G C -0.145 174.740 174.900 -0.024 0.000 0.981 13 G CA 0.279 45.365 45.100 -0.023 0.000 0.665 13 G HN 0.713 nan 8.290 nan 0.000 0.528 14 K N -0.490 119.894 120.400 -0.027 0.000 2.508 14 K HA 0.430 4.720 4.320 -0.049 0.000 0.260 14 K C -0.523 176.063 176.600 -0.022 0.000 0.949 14 K CA -0.984 55.288 56.287 -0.026 0.000 0.834 14 K CB 1.649 34.128 32.500 -0.035 0.000 1.365 14 K HN 0.069 nan 8.250 nan 0.000 0.437 15 Q N 3.604 123.393 119.800 -0.018 0.000 2.325 15 Q HA 0.151 4.462 4.340 -0.049 0.000 0.256 15 Q C -1.120 174.873 176.000 -0.011 0.000 1.142 15 Q CA 0.261 56.056 55.803 -0.014 0.000 0.902 15 Q CB -0.135 28.597 28.738 -0.010 0.000 1.350 15 Q HN 0.504 nan 8.270 nan 0.000 0.449 16 L N 2.957 124.175 121.223 -0.009 0.000 2.334 16 L HA 0.509 4.820 4.340 -0.049 0.000 0.270 16 L C -0.101 176.777 176.870 0.013 0.000 1.018 16 L CA -1.270 53.571 54.840 0.001 0.000 0.811 16 L CB 1.906 43.964 42.059 -0.002 0.000 1.271 16 L HN 0.218 nan 8.230 nan 0.000 0.443 17 V N 2.778 122.710 119.914 0.030 0.000 2.488 17 V HA 0.201 4.291 4.120 -0.049 0.000 0.277 17 V C 0.244 176.366 176.094 0.045 0.000 1.046 17 V CA -0.098 62.223 62.300 0.034 0.000 0.986 17 V CB 1.053 32.901 31.823 0.041 0.000 0.989 17 V HN 0.408 nan 8.190 nan 0.000 0.475 18 I N 5.442 126.035 120.570 0.038 0.000 2.304 18 I HA 0.261 4.402 4.170 -0.049 0.000 0.291 18 I C 0.480 176.639 176.117 0.070 0.000 1.018 18 I CA -0.415 60.919 61.300 0.058 0.000 1.260 18 I CB 0.936 38.959 38.000 0.038 0.000 1.390 18 I HN 0.582 nan 8.210 nan 0.000 0.475 19 Q N 4.837 124.685 119.800 0.081 0.000 2.471 19 Q HA 0.179 4.490 4.340 -0.049 0.000 0.223 19 Q C 0.011 176.058 176.000 0.078 0.000 1.045 19 Q CA -0.370 55.473 55.803 0.067 0.000 0.956 19 Q CB 0.639 29.410 28.738 0.055 0.000 1.249 19 Q HN 0.419 nan 8.270 nan 0.000 0.549 20 E N 1.398 121.631 120.200 0.054 0.000 2.465 20 E HA -0.004 4.317 4.350 -0.049 0.000 0.260 20 E C -0.058 176.559 176.600 0.027 0.000 0.980 20 E CA 0.117 56.548 56.400 0.050 0.000 0.927 20 E CB 0.448 30.167 29.700 0.032 0.000 0.934 20 E HN 0.576 nan 8.360 nan 0.000 0.459 21 S N 2.799 118.508 115.700 0.015 0.000 2.579 21 S HA 0.287 4.728 4.470 -0.049 0.000 0.275 21 S C 0.386 174.935 174.600 -0.085 0.000 1.345 21 S CA -0.454 57.667 58.200 -0.132 0.000 1.031 21 S CB 0.568 63.622 63.200 -0.244 0.000 0.892 21 S HN 0.385 nan 8.310 nan 0.000 0.529 22 I N 1.769 122.271 120.570 -0.114 0.000 2.436 22 I HA 0.344 4.485 4.170 -0.049 0.000 0.289 22 I C -0.576 175.498 176.117 -0.070 0.000 1.010 22 I CA -0.894 60.368 61.300 -0.064 0.000 1.098 22 I CB 1.792 39.769 38.000 -0.038 0.000 1.266 22 I HN 0.574 nan 8.210 nan 0.000 0.434 23 L N 7.646 128.839 121.223 -0.051 0.000 2.349 23 L HA 0.478 4.789 4.340 -0.049 0.000 0.275 23 L C -0.450 176.396 176.870 -0.040 0.000 1.115 23 L CA 0.413 55.223 54.840 -0.050 0.000 0.820 23 L CB 0.488 42.521 42.059 -0.044 0.000 1.135 23 L HN 0.480 nan 8.230 nan 0.000 0.445 24 M N 5.625 125.200 119.600 -0.042 0.000 2.528 24 M HA 0.403 4.854 4.480 -0.049 0.000 0.321 24 M C -0.769 175.501 176.300 -0.050 0.000 1.153 24 M CA -0.728 54.552 55.300 -0.034 0.000 0.951 24 M CB 1.820 34.409 32.600 -0.017 0.000 1.705 24 M HN 0.414 nan 8.290 nan 0.000 0.451 25 L N 2.466 123.664 121.223 -0.043 0.000 2.418 25 L HA 0.213 4.524 4.340 -0.049 0.000 0.265 25 L C -1.400 175.432 176.870 -0.063 0.000 1.143 25 L CA -1.628 53.180 54.840 -0.053 0.000 0.809 25 L CB 0.345 42.381 42.059 -0.038 0.000 1.124 25 L HN 0.405 nan 8.230 nan 0.000 0.456 26 P HA -0.199 nan 4.420 nan 0.000 0.216 26 P C 0.721 177.994 177.300 -0.045 0.000 1.150 26 P CA 1.315 64.353 63.100 -0.103 0.000 0.843 26 P CB 0.214 31.847 31.700 -0.112 0.000 0.787 27 E N -0.551 119.632 120.200 -0.028 0.000 2.358 27 E HA -0.100 4.221 4.350 -0.049 0.000 0.195 27 E C 1.592 178.195 176.600 0.005 0.000 1.010 27 E CA 0.686 57.083 56.400 -0.005 0.000 0.856 27 E CB -0.713 28.983 29.700 -0.007 0.000 0.795 27 E HN 0.429 nan 8.360 nan 0.000 0.504 28 E N 0.034 120.233 120.200 -0.002 0.000 2.371 28 E HA -0.008 4.312 4.350 -0.049 0.000 0.194 28 E C 1.395 178.010 176.600 0.026 0.000 1.012 28 E CA 0.310 56.714 56.400 0.007 0.000 0.860 28 E CB 0.418 30.117 29.700 -0.002 0.000 0.811 28 E HN 0.086 nan 8.360 nan 0.000 0.502 29 V N 1.191 121.128 119.914 0.039 0.000 3.661 29 V HA -0.066 4.025 4.120 -0.049 0.000 0.271 29 V C 1.753 177.921 176.094 0.124 0.000 1.315 29 V CA 0.641 62.993 62.300 0.086 0.000 1.072 29 V CB 0.209 32.101 31.823 0.115 0.000 0.830 29 V HN 0.244 nan 8.190 nan 0.000 0.443 30 E N -0.960 119.298 120.200 0.097 0.000 2.274 30 E HA -0.177 4.144 4.350 -0.049 0.000 0.194 30 E C 1.651 178.306 176.600 0.092 0.000 0.996 30 E CA 0.939 57.412 56.400 0.122 0.000 0.840 30 E CB -0.127 29.626 29.700 0.088 0.000 0.772 30 E HN 0.451 nan 8.360 nan 0.000 0.491 31 E N 1.131 121.370 120.200 0.064 0.000 2.015 31 E HA -0.143 4.178 4.350 -0.049 0.000 0.191 31 E C 2.288 178.916 176.600 0.046 0.000 0.991 31 E CA 1.256 57.684 56.400 0.047 0.000 0.802 31 E CB -0.551 29.170 29.700 0.035 0.000 0.759 31 E HN 0.256 nan 8.360 nan 0.000 0.447 32 V N 1.102 121.048 119.914 0.052 0.000 2.427 32 V HA -0.179 3.912 4.120 -0.049 0.000 0.248 32 V C 1.992 178.110 176.094 0.040 0.000 1.051 32 V CA 1.186 63.512 62.300 0.043 0.000 1.048 32 V CB -0.203 31.647 31.823 0.046 0.000 0.666 32 V HN 0.118 nan 8.190 nan 0.000 0.456 33 I N 1.059 121.669 120.570 0.065 0.000 2.406 33 I HA 0.208 4.349 4.170 -0.049 0.000 0.249 33 I C 2.199 178.323 176.117 0.013 0.000 1.122 33 I CA 1.438 62.755 61.300 0.028 0.000 1.431 33 I CB -1.564 36.483 38.000 0.078 0.000 1.087 33 I HN 0.562 nan 8.210 nan 0.000 0.424 34 G N 1.227 110.057 108.800 0.051 0.000 2.157 34 G HA2 -0.225 3.706 3.960 -0.049 0.000 0.239 34 G HA3 -0.225 3.706 3.960 -0.049 0.000 0.239 34 G C 0.213 175.153 174.900 0.066 0.000 0.982 34 G CA 0.045 45.168 45.100 0.040 0.000 0.650 34 G HN 0.385 nan 8.290 nan 0.000 0.527 35 N N -0.525 118.254 118.700 0.132 0.000 2.405 35 N HA 0.355 5.066 4.740 -0.049 0.000 0.274 35 N C -1.105 174.605 175.510 0.333 0.000 1.170 35 N CA -0.723 52.450 53.050 0.205 0.000 0.848 35 N CB 1.807 40.420 38.487 0.209 0.000 1.629 35 N HN 0.290 nan 8.380 nan 0.000 0.481 36 K N 2.052 122.587 120.400 0.225 0.000 2.227 36 K HA 0.401 4.692 4.320 -0.049 0.000 0.280 36 K C -2.239 174.387 176.600 0.043 0.000 1.041 36 K CA -1.228 55.128 56.287 0.115 0.000 0.905 36 K CB 0.746 33.276 32.500 0.051 0.000 1.068 36 K HN 0.279 nan 8.250 nan 0.000 0.470 37 P HA 0.064 nan 4.420 nan 0.000 0.279 37 P C -0.296 176.818 177.300 -0.310 0.000 1.252 37 P CA -0.250 62.486 63.100 -0.606 0.000 0.811 37 P CB 1.053 31.964 31.700 -1.314 0.000 1.035 38 E N 0.258 120.305 120.200 -0.255 0.000 2.511 38 E HA 0.066 4.387 4.350 -0.049 0.000 0.196 38 E C -0.445 176.065 176.600 -0.149 0.000 1.066 38 E CA 0.186 56.500 56.400 -0.143 0.000 0.871 38 E CB -0.088 29.557 29.700 -0.091 0.000 0.863 38 E HN 0.287 nan 8.360 nan 0.000 0.520 39 S N -0.196 115.378 115.700 -0.210 0.000 2.655 39 S HA 0.200 4.641 4.470 -0.049 0.000 0.266 39 S C -1.422 173.053 174.600 -0.209 0.000 1.149 39 S CA -0.873 57.223 58.200 -0.174 0.000 0.818 39 S CB 0.889 64.001 63.200 -0.147 0.000 1.130 39 S HN 0.081 nan 8.310 nan 0.000 0.476 40 D N 1.130 121.437 120.400 -0.155 0.000 2.400 40 D HA 0.337 4.948 4.640 -0.049 0.000 0.238 40 D C -0.400 175.803 176.300 -0.162 0.000 1.157 40 D CA 0.367 54.283 54.000 -0.140 0.000 0.889 40 D CB 0.302 41.042 40.800 -0.100 0.000 1.199 40 D HN 0.209 nan 8.370 nan 0.000 0.436 41 I N 1.470 121.960 120.570 -0.134 0.000 2.569 41 I HA 0.275 4.416 4.170 -0.049 0.000 0.296 41 I C -0.157 175.930 176.117 -0.050 0.000 1.028 41 I CA -0.615 60.627 61.300 -0.097 0.000 1.082 41 I CB 1.658 39.596 38.000 -0.103 0.000 1.264 41 I HN 0.126 nan 8.210 nan 0.000 0.429 42 L N 5.558 126.770 121.223 -0.019 0.000 2.295 42 L HA 0.483 4.794 4.340 -0.049 0.000 0.285 42 L C -0.437 176.349 176.870 -0.139 0.000 1.035 42 L CA -0.890 53.885 54.840 -0.108 0.000 0.806 42 L CB 1.824 43.819 42.059 -0.108 0.000 1.214 42 L HN 0.194 nan 8.230 nan 0.000 0.426 43 V N 2.848 122.654 119.914 -0.180 0.000 2.350 43 V HA 0.271 4.362 4.120 -0.049 0.000 0.276 43 V C -0.165 175.805 176.094 -0.207 0.000 1.028 43 V CA -0.584 61.659 62.300 -0.094 0.000 0.860 43 V CB 0.774 32.588 31.823 -0.016 0.000 0.990 43 V HN 0.581 nan 8.190 nan 0.000 0.453 44 H N 2.749 121.863 119.070 0.075 0.000 2.595 44 H HA 0.401 4.925 4.556 -0.052 0.000 0.313 44 H C -0.272 175.088 175.328 0.053 0.000 1.023 44 H CA -0.435 55.648 56.048 0.059 0.000 1.218 44 H CB 1.590 31.384 29.762 0.055 0.000 1.403 44 H HN 0.510 nan 8.280 nan 0.000 0.477 45 T N 2.264 116.899 114.554 0.136 0.000 2.867 45 T HA 0.595 4.915 4.350 -0.049 0.000 0.282 45 T C 0.121 174.884 174.700 0.106 0.000 1.000 45 T CA -0.666 61.498 62.100 0.107 0.000 1.042 45 T CB 1.521 70.437 68.868 0.080 0.000 0.973 45 T HN 0.704 nan 8.240 nan 0.000 0.465 46 A N 2.543 125.425 122.820 0.102 0.000 2.381 46 A HA 0.609 4.899 4.320 -0.049 0.000 0.299 46 A C -1.485 176.178 177.584 0.133 0.000 1.049 46 A CA -0.713 51.383 52.037 0.099 0.000 0.715 46 A CB 0.834 19.870 19.000 0.060 0.000 1.222 46 A HN 0.791 nan 8.150 nan 0.000 0.428 47 Y N 2.011 122.322 120.300 0.017 0.000 2.304 47 Y HA 0.486 5.006 4.550 -0.051 0.000 0.328 47 Y C -0.299 175.607 175.900 0.009 0.000 1.123 47 Y CA -0.320 57.788 58.100 0.013 0.000 1.218 47 Y CB 1.162 39.628 38.460 0.011 0.000 1.207 47 Y HN 0.630 nan 8.280 nan 0.000 0.495 48 D N 5.366 125.364 120.400 -0.670 0.000 2.460 48 D HA 0.138 4.749 4.640 -0.049 0.000 0.232 48 D C 0.472 176.273 176.300 -0.832 0.000 1.079 48 D CA -0.078 53.605 54.000 -0.528 0.000 0.864 48 D CB 0.730 41.366 40.800 -0.274 0.000 1.048 48 D HN 0.850 nan 8.370 nan 0.000 0.523 49 E N 1.167 120.992 120.200 -0.625 0.000 2.118 49 E HA -0.192 4.128 4.350 -0.049 0.000 0.195 49 E C 1.706 178.192 176.600 -0.190 0.000 0.992 49 E CA 1.301 57.496 56.400 -0.341 0.000 0.804 49 E CB 0.299 29.988 29.700 -0.019 0.000 0.741 49 E HN 0.582 nan 8.360 nan 0.000 0.458 50 S N -0.059 115.545 115.700 -0.161 0.000 2.399 50 S HA -0.136 4.304 4.470 -0.049 0.000 0.231 50 S C 2.055 176.603 174.600 -0.087 0.000 1.022 50 S CA 1.664 59.809 58.200 -0.091 0.000 0.983 50 S CB -0.362 62.795 63.200 -0.072 0.000 0.803 50 S HN 0.310 nan 8.310 nan 0.000 0.480 51 T N -2.985 111.493 114.554 -0.127 0.000 3.044 51 T HA 0.251 4.572 4.350 -0.049 0.000 0.260 51 T C 0.218 174.868 174.700 -0.084 0.000 1.019 51 T CA 0.403 62.450 62.100 -0.088 0.000 0.921 51 T CB -0.227 68.592 68.868 -0.082 0.000 1.053 51 T HN 0.266 nan 8.240 nan 0.000 0.533 52 D N 1.281 121.588 120.400 -0.155 0.000 2.746 52 D HA -0.149 4.462 4.640 -0.049 0.000 0.236 52 D C -0.642 175.664 176.300 0.009 0.000 1.129 52 D CA 0.710 54.684 54.000 -0.043 0.000 0.691 52 D CB -1.480 39.372 40.800 0.086 0.000 1.077 52 D HN 0.779 nan 8.370 nan 0.000 0.432 53 E N 0.123 120.247 120.200 -0.127 0.000 2.212 53 E HA 0.427 4.747 4.350 -0.049 0.000 0.268 53 E C -0.091 176.521 176.600 0.021 0.000 0.902 53 E CA -0.991 55.395 56.400 -0.024 0.000 0.779 53 E CB 0.949 30.621 29.700 -0.045 0.000 1.172 53 E HN 0.128 nan 8.360 nan 0.000 0.409 54 N N 1.250 120.028 118.700 0.130 0.000 2.479 54 N HA 0.252 4.963 4.740 -0.049 0.000 0.285 54 N C -1.209 174.346 175.510 0.076 0.000 1.075 54 N CA -0.199 52.944 53.050 0.155 0.000 0.967 54 N CB 1.725 40.310 38.487 0.163 0.000 1.137 54 N HN 0.113 nan 8.380 nan 0.000 0.472 55 V N 3.977 123.932 119.914 0.067 0.000 2.350 55 V HA 0.375 4.466 4.120 -0.049 0.000 0.285 55 V C 0.099 176.234 176.094 0.067 0.000 1.014 55 V CA -0.458 61.870 62.300 0.047 0.000 0.831 55 V CB 0.963 32.801 31.823 0.025 0.000 1.000 55 V HN 0.548 nan 8.190 nan 0.000 0.433 56 M N 5.981 125.621 119.600 0.066 0.000 2.101 56 M HA 0.471 4.922 4.480 -0.049 0.000 0.340 56 M C -0.894 175.465 176.300 0.100 0.000 1.057 56 M CA -0.614 54.738 55.300 0.086 0.000 0.984 56 M CB 1.625 34.270 32.600 0.076 0.000 1.560 56 M HN 0.491 nan 8.290 nan 0.000 0.435 57 L N 5.455 126.764 121.223 0.142 0.000 2.264 57 L HA 0.554 4.865 4.340 -0.049 0.000 0.289 57 L C -1.530 175.497 176.870 0.262 0.000 1.044 57 L CA -0.342 54.596 54.840 0.164 0.000 0.807 57 L CB 0.716 42.852 42.059 0.129 0.000 1.192 57 L HN 0.520 nan 8.230 nan 0.000 0.425 58 L N 5.264 126.635 121.223 0.247 0.000 2.272 58 L HA 0.671 4.982 4.340 -0.049 0.000 0.289 58 L C 0.521 177.602 176.870 0.351 0.000 1.032 58 L CA 0.111 55.136 54.840 0.309 0.000 0.810 58 L CB 1.492 43.788 42.059 0.395 0.000 1.205 58 L HN 0.856 nan 8.230 nan 0.000 0.422 59 T N -1.120 113.640 114.554 0.343 0.000 2.910 59 T HA 0.737 5.058 4.350 -0.049 0.000 0.287 59 T C 0.233 175.035 174.700 0.171 0.000 1.050 59 T CA -0.580 61.699 62.100 0.299 0.000 1.011 59 T CB 1.464 70.547 68.868 0.360 0.000 1.195 59 T HN 0.519 nan 8.240 nan 0.000 0.540 60 S N 0.471 116.227 115.700 0.094 0.000 2.617 60 S HA 0.324 4.765 4.470 -0.049 0.000 0.259 60 S C 0.051 174.614 174.600 -0.063 0.000 1.301 60 S CA -0.571 57.612 58.200 -0.029 0.000 0.984 60 S CB 0.157 63.320 63.200 -0.061 0.000 0.954 60 S HN 0.857 nan 8.310 nan 0.000 0.572 61 D N 0.214 120.529 120.400 -0.143 0.000 2.384 61 D HA 0.460 5.071 4.640 -0.049 0.000 0.244 61 D C 0.421 176.425 176.300 -0.493 0.000 1.251 61 D CA 0.077 53.937 54.000 -0.233 0.000 0.961 61 D CB 0.661 41.363 40.800 -0.165 0.000 1.116 61 D HN 0.876 nan 8.370 nan 0.000 0.484 62 A N 1.047 123.465 122.820 -0.670 0.000 2.520 62 A HA 0.233 4.523 4.320 -0.049 0.000 0.235 62 A C -1.564 175.819 177.584 -0.336 0.000 1.065 62 A CA -0.500 51.080 52.037 -0.762 0.000 0.764 62 A CB -0.060 18.714 19.000 -0.376 0.000 1.002 62 A HN 0.587 nan 8.150 nan 0.000 0.502 63 P HA 0.158 nan 4.420 nan 0.000 0.267 63 P C 0.365 177.597 177.300 -0.113 0.000 1.289 63 P CA 0.214 63.203 63.100 -0.185 0.000 0.866 63 P CB 0.607 32.297 31.700 -0.017 0.000 1.309 64 E N -0.051 120.061 120.200 -0.146 0.000 2.077 64 E HA -0.132 4.189 4.350 -0.049 0.000 0.193 64 E C -0.008 176.645 176.600 0.089 0.000 0.989 64 E CA 0.754 57.140 56.400 -0.022 0.000 0.800 64 E CB -1.091 28.587 29.700 -0.036 0.000 0.746 64 E HN 0.156 nan 8.360 nan 0.000 0.452 65 Y N -0.102 120.223 120.300 0.041 0.000 3.225 65 Y HA -0.307 4.212 4.550 -0.051 0.000 0.211 65 Y C 0.287 176.219 175.900 0.054 0.000 1.223 65 Y CA 0.784 58.920 58.100 0.060 0.000 1.284 65 Y CB -1.859 36.623 38.460 0.038 0.000 1.367 65 Y HN -0.057 nan 8.280 nan 0.000 0.566 66 K N 1.919 122.404 120.400 0.142 0.000 2.349 66 K HA 0.250 4.540 4.320 -0.049 0.000 0.288 66 K C -2.533 174.165 176.600 0.164 0.000 1.058 66 K CA -1.612 54.752 56.287 0.127 0.000 0.953 66 K CB 0.721 33.274 32.500 0.088 0.000 0.997 66 K HN -0.085 nan 8.250 nan 0.000 0.477 67 P HA -0.041 nan 4.420 nan 0.000 0.267 67 P C -0.964 176.479 177.300 0.238 0.000 1.205 67 P CA -0.132 63.071 63.100 0.172 0.000 0.765 67 P CB 0.420 32.180 31.700 0.100 0.000 0.828 68 W N 4.848 126.178 121.300 0.050 0.000 3.298 68 W HA 0.563 5.228 4.660 0.009 0.000 0.239 68 W C -0.458 176.081 176.519 0.034 0.000 1.082 68 W CA 0.997 58.366 57.345 0.039 0.000 1.711 68 W CB 0.357 29.841 29.460 0.040 0.000 0.944 68 W HN 0.413 nan 8.180 nan 0.000 0.712 69 A N 0.599 123.425 122.820 0.011 0.000 2.601 69 A HA 0.585 4.875 4.320 -0.049 0.000 0.291 69 A C -2.479 175.083 177.584 -0.037 0.000 1.075 69 A CA -0.560 51.353 52.037 -0.206 0.000 0.671 69 A CB 0.946 19.638 19.000 -0.513 0.000 1.277 69 A HN 0.213 nan 8.150 nan 0.000 0.417 70 L N 1.001 122.184 121.223 -0.066 0.000 2.381 70 L HA 0.762 5.073 4.340 -0.049 0.000 0.274 70 L C -1.348 175.508 176.870 -0.023 0.000 0.988 70 L CA -0.407 54.424 54.840 -0.015 0.000 0.824 70 L CB 2.033 44.083 42.059 -0.015 0.000 1.263 70 L HN 0.544 nan 8.230 nan 0.000 0.410 71 V N 6.371 126.290 119.914 0.007 0.000 2.409 71 V HA 0.495 4.586 4.120 -0.049 0.000 0.291 71 V C -0.216 175.886 176.094 0.014 0.000 1.020 71 V CA -0.407 61.896 62.300 0.005 0.000 0.848 71 V CB 1.509 33.344 31.823 0.021 0.000 0.990 71 V HN 0.567 nan 8.190 nan 0.000 0.430 72 I N 4.405 124.978 120.570 0.005 0.000 2.354 72 I HA 0.460 4.601 4.170 -0.049 0.000 0.292 72 I C 0.010 176.135 176.117 0.015 0.000 0.989 72 I CA 0.029 61.335 61.300 0.010 0.000 1.188 72 I CB 1.497 39.496 38.000 -0.002 0.000 1.342 72 I HN 0.631 nan 8.210 nan 0.000 0.457 73 Q N 5.332 125.149 119.800 0.028 0.000 2.316 73 Q HA 0.343 4.653 4.340 -0.049 0.000 0.264 73 Q C -1.237 174.785 176.000 0.037 0.000 0.987 73 Q CA -0.879 54.944 55.803 0.032 0.000 0.852 73 Q CB 1.778 30.541 28.738 0.041 0.000 1.287 73 Q HN 0.733 nan 8.270 nan 0.000 0.448 74 D N 0.896 121.313 120.400 0.028 0.000 2.529 74 D HA 0.062 4.673 4.640 -0.049 0.000 0.273 74 D C 0.888 177.214 176.300 0.042 0.000 1.197 74 D CA -0.132 53.886 54.000 0.030 0.000 1.070 74 D CB 0.558 41.367 40.800 0.016 0.000 1.134 74 D HN 0.486 nan 8.370 nan 0.000 0.590 75 S N -0.557 115.169 115.700 0.043 0.000 2.442 75 S HA -0.215 4.226 4.470 -0.049 0.000 0.236 75 S C 0.913 175.534 174.600 0.034 0.000 1.007 75 S CA 1.175 59.405 58.200 0.049 0.000 0.965 75 S CB -0.969 62.259 63.200 0.046 0.000 0.773 75 S HN 0.532 nan 8.310 nan 0.000 0.504 76 N N 0.702 119.417 118.700 0.025 0.000 2.398 76 N HA 0.336 5.047 4.740 -0.049 0.000 0.188 76 N C 1.092 176.614 175.510 0.019 0.000 1.122 76 N CA 0.432 53.494 53.050 0.019 0.000 0.866 76 N CB 0.173 38.668 38.487 0.014 0.000 0.970 76 N HN 0.607 nan 8.380 nan 0.000 0.462 77 G N 0.520 109.335 108.800 0.023 0.000 2.176 77 G HA2 -0.271 3.660 3.960 -0.049 0.000 0.253 77 G HA3 -0.271 3.660 3.960 -0.049 0.000 0.253 77 G C -0.285 174.627 174.900 0.019 0.000 0.979 77 G CA -0.298 44.816 45.100 0.022 0.000 0.641 77 G HN 0.367 nan 8.290 nan 0.000 0.530 78 E N 0.922 121.132 120.200 0.016 0.000 2.283 78 E HA 0.390 4.711 4.350 -0.049 0.000 0.278 78 E C -0.317 176.289 176.600 0.011 0.000 1.027 78 E CA -0.712 55.695 56.400 0.011 0.000 0.843 78 E CB 0.621 30.326 29.700 0.008 0.000 1.062 78 E HN 0.250 nan 8.360 nan 0.000 0.401 79 N N 2.615 121.320 118.700 0.008 0.000 2.473 79 N HA 0.198 4.909 4.740 -0.049 0.000 0.291 79 N C -0.728 174.780 175.510 -0.002 0.000 1.083 79 N CA -0.347 52.706 53.050 0.006 0.000 0.951 79 N CB 1.414 39.905 38.487 0.007 0.000 1.164 79 N HN 0.317 nan 8.380 nan 0.000 0.480 80 K N 2.238 122.635 120.400 -0.006 0.000 2.535 80 K HA 0.382 4.672 4.320 -0.049 0.000 0.253 80 K C -1.183 175.402 176.600 -0.025 0.000 0.953 80 K CA -0.552 55.726 56.287 -0.015 0.000 0.863 80 K CB 0.507 32.999 32.500 -0.014 0.000 1.111 80 K HN 0.288 nan 8.250 nan 0.000 0.431 81 I N 3.403 123.950 120.570 -0.038 0.000 2.498 81 I HA 0.476 4.616 4.170 -0.049 0.000 0.301 81 I C -0.264 175.806 176.117 -0.078 0.000 0.984 81 I CA -0.683 60.580 61.300 -0.062 0.000 1.204 81 I CB 1.441 39.395 38.000 -0.076 0.000 1.362 81 I HN 0.468 nan 8.210 nan 0.000 0.471 82 K N 5.812 126.152 120.400 -0.101 0.000 2.535 82 K HA 0.445 4.735 4.320 -0.049 0.000 0.251 82 K C -1.326 175.177 176.600 -0.162 0.000 0.942 82 K CA -0.679 55.543 56.287 -0.108 0.000 0.798 82 K CB 1.851 34.308 32.500 -0.072 0.000 1.267 82 K HN 0.366 nan 8.250 nan 0.000 0.434 83 M N 4.445 123.931 119.600 -0.190 0.000 2.233 83 M HA 0.372 4.823 4.480 -0.049 0.000 0.350 83 M C 0.430 176.634 176.300 -0.160 0.000 1.176 83 M CA -0.386 54.753 55.300 -0.269 0.000 1.150 83 M CB -0.096 32.332 32.600 -0.287 0.000 1.530 83 M HN 0.425 nan 8.290 nan 0.000 0.459 84 L N 0.000 121.138 121.223 -0.141 0.000 2.949 84 L HA 0.000 4.311 4.340 -0.049 0.000 0.249 84 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 84 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502