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 2o66_1_B DATA FIRST_RESID 6 DATA SEQUENCE YIPDSKFYKV EAIVRPWRIQ QVSSALLKIG IRGVTVSDVR GFXXXXXXXX DATA SEQUENCE XXXXXXXXXD KFVAKVKMEI VVKKDQVESV INTIIEGART GEIGDGKIFV DATA SEQUENCE LPVSDVIRVR TGERGEKAEK MTGDM 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.937 175.900 0.062 0.000 1.272 6 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 6 Y CB 0.000 38.318 38.460 -0.237 0.000 1.050 7 I N 3.413 124.113 120.570 0.217 0.000 2.406 7 I HA 0.463 4.631 4.170 -0.003 0.000 0.290 7 I C -2.202 174.023 176.117 0.181 0.000 0.999 7 I CA -2.316 59.085 61.300 0.169 0.000 1.124 7 I CB 1.179 39.238 38.000 0.098 0.000 1.289 7 I HN 0.476 nan 8.210 nan 0.000 0.441 8 P HA 0.186 nan 4.420 nan 0.000 0.271 8 P C -0.593 176.856 177.300 0.248 0.000 1.218 8 P CA -0.235 62.962 63.100 0.162 0.000 0.780 8 P CB 0.585 32.349 31.700 0.107 0.000 0.901 9 D N 0.361 120.870 120.400 0.181 0.000 2.345 9 D HA 0.425 5.064 4.640 -0.003 0.000 0.247 9 D C -0.620 175.737 176.300 0.096 0.000 1.108 9 D CA 0.357 54.481 54.000 0.205 0.000 0.894 9 D CB 0.472 41.346 40.800 0.122 0.000 1.203 9 D HN 0.195 nan 8.370 nan 0.000 0.430 10 S N 1.804 117.535 115.700 0.052 0.000 2.552 10 S HA 0.228 4.697 4.470 -0.003 0.000 0.272 10 S C 0.379 174.877 174.600 -0.171 0.000 1.150 10 S CA -0.757 57.331 58.200 -0.188 0.000 0.849 10 S CB 1.142 64.015 63.200 -0.545 0.000 1.113 10 S HN 0.444 nan 8.310 nan 0.000 0.458 11 K N 0.881 121.174 120.400 -0.178 0.000 2.155 11 K HA 0.105 4.423 4.320 -0.003 0.000 0.203 11 K C -0.418 175.846 176.600 -0.559 0.000 1.052 11 K CA 1.251 57.346 56.287 -0.320 0.000 0.948 11 K CB 0.031 32.318 32.500 -0.355 0.000 0.728 11 K HN 0.479 nan 8.250 nan 0.000 0.448 12 F N -1.058 118.784 119.950 -0.181 0.000 2.577 12 F HA 0.392 4.919 4.527 -0.001 0.000 0.318 12 F C -0.575 174.989 175.800 -0.394 0.000 1.065 12 F CA -1.142 56.774 58.000 -0.140 0.000 0.929 12 F CB 1.352 40.297 39.000 -0.091 0.000 1.237 12 F HN -0.225 nan 8.300 nan 0.000 0.468 13 Y N 0.335 120.730 120.300 0.159 0.000 2.492 13 Y HA 0.399 4.947 4.550 -0.003 0.000 0.346 13 Y C -0.495 175.427 175.900 0.037 0.000 0.997 13 Y CA -1.280 56.842 58.100 0.038 0.000 1.025 13 Y CB 2.224 40.624 38.460 -0.099 0.000 1.263 13 Y HN 0.393 nan 8.280 nan 0.000 0.454 14 K N 2.096 122.592 120.400 0.160 0.000 2.227 14 K HA 0.607 4.925 4.320 -0.003 0.000 0.280 14 K C -1.506 175.151 176.600 0.095 0.000 1.041 14 K CA -0.395 55.952 56.287 0.100 0.000 0.905 14 K CB 0.680 33.218 32.500 0.064 0.000 1.068 14 K HN 0.506 nan 8.250 nan 0.000 0.470 15 V N 4.603 124.554 119.914 0.062 0.000 2.350 15 V HA 0.217 4.335 4.120 -0.003 0.000 0.276 15 V C -0.335 175.781 176.094 0.037 0.000 1.028 15 V CA -0.561 61.758 62.300 0.032 0.000 0.860 15 V CB 1.080 32.902 31.823 -0.001 0.000 0.990 15 V HN 0.818 nan 8.190 nan 0.000 0.453 16 E N 3.687 123.925 120.200 0.063 0.000 2.145 16 E HA 0.682 5.030 4.350 -0.003 0.000 0.262 16 E C -0.573 176.048 176.600 0.034 0.000 0.883 16 E CA -0.547 55.906 56.400 0.088 0.000 0.748 16 E CB 1.425 31.238 29.700 0.188 0.000 1.140 16 E HN 0.824 nan 8.360 nan 0.000 0.417 17 A N 5.870 128.682 122.820 -0.013 0.000 2.287 17 A HA 0.476 4.794 4.320 -0.003 0.000 0.317 17 A C -0.653 176.901 177.584 -0.051 0.000 1.220 17 A CA -0.720 51.268 52.037 -0.081 0.000 0.835 17 A CB 0.560 19.509 19.000 -0.085 0.000 1.180 17 A HN 0.576 nan 8.150 nan 0.000 0.500 18 I N 4.821 125.343 120.570 -0.079 0.000 2.306 18 I HA 0.396 4.564 4.170 -0.003 0.000 0.288 18 I C 0.185 176.262 176.117 -0.066 0.000 1.036 18 I CA -0.177 61.107 61.300 -0.027 0.000 1.221 18 I CB 0.111 38.138 38.000 0.046 0.000 1.385 18 I HN 0.493 nan 8.210 nan 0.000 0.472 19 V N 4.129 124.003 119.914 -0.067 0.000 3.156 19 V HA 0.632 4.750 4.120 -0.003 0.000 0.311 19 V C 0.177 176.210 176.094 -0.103 0.000 1.208 19 V CA -1.457 60.782 62.300 -0.103 0.000 1.063 19 V CB 1.767 33.508 31.823 -0.137 0.000 1.098 19 V HN 0.587 nan 8.190 nan 0.000 0.452 20 R N 1.235 121.632 120.500 -0.172 0.000 2.570 20 R HA 0.247 4.585 4.340 -0.003 0.000 0.277 20 R C -1.833 174.360 176.300 -0.178 0.000 1.039 20 R CA -0.852 55.136 56.100 -0.187 0.000 1.065 20 R CB 0.465 30.512 30.300 -0.421 0.000 0.964 20 R HN 0.575 nan 8.270 nan 0.000 0.428 21 P HA -0.184 nan 4.420 nan 0.000 0.218 21 P C 0.608 177.955 177.300 0.079 0.000 1.148 21 P CA 1.126 64.253 63.100 0.045 0.000 0.822 21 P CB 0.016 31.782 31.700 0.110 0.000 0.784 22 W N -1.182 120.115 121.300 -0.004 0.000 3.180 22 W HA 0.188 4.846 4.660 -0.003 0.000 0.254 22 W C 0.389 176.906 176.519 -0.005 0.000 1.318 22 W CA 0.049 57.391 57.345 -0.004 0.000 1.608 22 W CB -0.919 28.539 29.460 -0.003 0.000 1.124 22 W HN -0.104 nan 8.180 nan 0.000 0.694 23 R N 0.835 121.127 120.500 -0.348 0.000 2.362 23 R HA 0.182 4.520 4.340 -0.003 0.000 0.227 23 R C 1.721 177.927 176.300 -0.157 0.000 0.905 23 R CA -0.191 55.702 56.100 -0.345 0.000 1.067 23 R CB -0.628 29.364 30.300 -0.513 0.000 1.078 23 R HN 0.329 nan 8.270 nan 0.000 0.516 24 I N 1.235 121.754 120.570 -0.084 0.000 2.091 24 I HA -0.357 3.811 4.170 -0.003 0.000 0.239 24 I C 2.253 178.351 176.117 -0.031 0.000 1.061 24 I CA 1.569 62.842 61.300 -0.046 0.000 1.317 24 I CB -0.166 37.826 38.000 -0.013 0.000 1.031 24 I HN 0.083 nan 8.210 nan 0.000 0.401 25 Q N 0.292 120.087 119.800 -0.009 0.000 2.124 25 Q HA -0.243 4.095 4.340 -0.003 0.000 0.202 25 Q C 2.171 178.165 176.000 -0.011 0.000 0.977 25 Q CA 1.614 57.417 55.803 -0.000 0.000 0.850 25 Q CB -0.398 28.353 28.738 0.020 0.000 0.901 25 Q HN 0.623 nan 8.270 nan 0.000 0.429 26 Q N -0.242 119.544 119.800 -0.024 0.000 2.079 26 Q HA -0.093 4.246 4.340 -0.003 0.000 0.200 26 Q C 2.267 178.241 176.000 -0.044 0.000 0.974 26 Q CA 1.295 57.078 55.803 -0.033 0.000 0.840 26 Q CB 0.079 28.786 28.738 -0.051 0.000 0.898 26 Q HN 0.144 nan 8.270 nan 0.000 0.430 27 V N 0.104 119.982 119.914 -0.060 0.000 2.295 27 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 27 V C 2.136 178.209 176.094 -0.035 0.000 1.049 27 V CA 1.941 64.208 62.300 -0.056 0.000 1.024 27 V CB -0.561 31.220 31.823 -0.070 0.000 0.648 27 V HN 0.298 nan 8.190 nan 0.000 0.447 28 S N 0.097 115.780 115.700 -0.028 0.000 2.359 28 S HA -0.209 4.259 4.470 -0.003 0.000 0.224 28 S C 2.228 176.821 174.600 -0.012 0.000 1.035 28 S CA 1.856 60.046 58.200 -0.017 0.000 1.018 28 S CB -0.344 62.849 63.200 -0.012 0.000 0.876 28 S HN 0.597 nan 8.310 nan 0.000 0.448 29 S N 1.476 117.170 115.700 -0.011 0.000 2.368 29 S HA 0.007 4.475 4.470 -0.003 0.000 0.224 29 S C 2.268 176.863 174.600 -0.008 0.000 1.029 29 S CA 0.898 59.094 58.200 -0.006 0.000 0.988 29 S CB -0.478 62.720 63.200 -0.003 0.000 0.838 29 S HN 0.601 nan 8.310 nan 0.000 0.462 30 A N 1.458 124.270 122.820 -0.013 0.000 1.902 30 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 30 A C 2.100 179.678 177.584 -0.011 0.000 1.181 30 A CA 1.119 53.148 52.037 -0.014 0.000 0.623 30 A CB -0.724 18.263 19.000 -0.022 0.000 0.818 30 A HN 0.448 nan 8.150 nan 0.000 0.443 31 L N -0.684 120.532 121.223 -0.012 0.000 2.083 31 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 31 L C 2.519 179.388 176.870 -0.001 0.000 1.083 31 L CA 0.584 55.419 54.840 -0.007 0.000 0.752 31 L CB -0.431 41.623 42.059 -0.008 0.000 0.899 31 L HN 0.339 nan 8.230 nan 0.000 0.433 32 L N 0.304 121.526 121.223 -0.002 0.000 2.079 32 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 32 L C 2.568 179.439 176.870 0.002 0.000 1.081 32 L CA 1.815 56.656 54.840 0.001 0.000 0.752 32 L CB -0.794 41.265 42.059 0.001 0.000 0.896 32 L HN 0.314 nan 8.230 nan 0.000 0.433 33 K N 0.289 120.690 120.400 0.001 0.000 2.209 33 K HA -0.094 4.224 4.320 -0.003 0.000 0.204 33 K C 1.627 178.229 176.600 0.003 0.000 1.048 33 K CA 1.237 57.525 56.287 0.001 0.000 0.940 33 K CB -0.246 32.254 32.500 -0.000 0.000 0.729 33 K HN 0.584 nan 8.250 nan 0.000 0.451 34 I N -3.436 117.137 120.570 0.004 0.000 3.891 34 I HA 0.340 4.509 4.170 -0.003 0.000 0.331 34 I C 0.675 176.798 176.117 0.011 0.000 1.406 34 I CA 0.133 61.437 61.300 0.007 0.000 1.139 34 I CB 0.108 38.111 38.000 0.006 0.000 1.056 34 I HN 0.104 nan 8.210 nan 0.000 0.399 35 G N 2.167 110.973 108.800 0.010 0.000 2.143 35 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.249 35 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.249 35 G C -0.193 174.717 174.900 0.016 0.000 0.981 35 G CA 0.017 45.125 45.100 0.013 0.000 0.665 35 G HN 0.370 nan 8.290 nan 0.000 0.528 36 I N 1.417 121.995 120.570 0.014 0.000 2.287 36 I HA 0.379 4.548 4.170 -0.003 0.000 0.290 36 I C 1.535 177.657 176.117 0.009 0.000 1.069 36 I CA -0.621 60.688 61.300 0.015 0.000 1.237 36 I CB 1.065 39.074 38.000 0.014 0.000 1.418 36 I HN 0.025 nan 8.210 nan 0.000 0.481 37 R N 4.045 124.551 120.500 0.009 0.000 2.276 37 R HA 0.330 4.668 4.340 -0.003 0.000 0.196 37 R C 0.691 176.993 176.300 0.003 0.000 0.961 37 R CA -0.024 56.080 56.100 0.006 0.000 1.024 37 R CB 0.264 30.568 30.300 0.006 0.000 0.940 37 R HN 0.632 nan 8.270 nan 0.000 0.480 38 G N 0.441 109.243 108.800 0.003 0.000 2.719 38 G HA2 0.460 4.418 3.960 -0.003 0.000 0.298 38 G HA3 0.460 4.418 3.960 -0.003 0.000 0.298 38 G C -1.661 173.238 174.900 -0.001 0.000 1.433 38 G CA -0.291 44.809 45.100 -0.001 0.000 1.034 38 G HN -0.023 nan 8.290 nan 0.000 0.517 39 V N 1.407 121.319 119.914 -0.004 0.000 2.876 39 V HA 0.828 4.946 4.120 -0.003 0.000 0.312 39 V C -0.397 175.693 176.094 -0.006 0.000 1.085 39 V CA -0.465 61.832 62.300 -0.005 0.000 0.945 39 V CB 2.490 34.309 31.823 -0.008 0.000 1.017 39 V HN 0.749 nan 8.190 nan 0.000 0.428 40 T N 5.401 119.951 114.554 -0.006 0.000 2.771 40 T HA 0.651 4.999 4.350 -0.003 0.000 0.281 40 T C -0.686 174.010 174.700 -0.006 0.000 0.982 40 T CA -0.232 61.864 62.100 -0.006 0.000 0.978 40 T CB 1.297 70.160 68.868 -0.007 0.000 0.930 40 T HN 0.549 nan 8.240 nan 0.000 0.447 41 V N 3.636 123.545 119.914 -0.007 0.000 2.604 41 V HA 0.789 4.907 4.120 -0.003 0.000 0.305 41 V C -0.171 175.919 176.094 -0.007 0.000 1.043 41 V CA -0.754 61.541 62.300 -0.007 0.000 0.888 41 V CB 2.024 33.842 31.823 -0.009 0.000 0.995 41 V HN 1.073 nan 8.190 nan 0.000 0.429 42 S N 1.855 117.551 115.700 -0.007 0.000 2.588 42 S HA 0.603 5.071 4.470 -0.003 0.000 0.275 42 S C -1.477 173.115 174.600 -0.013 0.000 1.130 42 S CA -1.076 57.117 58.200 -0.011 0.000 0.855 42 S CB 2.189 65.383 63.200 -0.010 0.000 1.116 42 S HN 0.599 nan 8.310 nan 0.000 0.472 43 D N 1.519 121.907 120.400 -0.021 0.000 2.264 43 D HA 0.509 5.148 4.640 -0.003 0.000 0.250 43 D C 0.219 176.493 176.300 -0.042 0.000 1.113 43 D CA -0.099 53.883 54.000 -0.029 0.000 0.871 43 D CB 1.712 42.490 40.800 -0.037 0.000 1.167 43 D HN 0.625 nan 8.370 nan 0.000 0.447 44 V N -0.008 119.882 119.914 -0.040 0.000 3.141 44 V HA 0.713 4.832 4.120 -0.003 0.000 0.312 44 V C -0.634 175.413 176.094 -0.077 0.000 1.157 44 V CA -1.132 61.135 62.300 -0.054 0.000 1.041 44 V CB 2.518 34.332 31.823 -0.015 0.000 1.071 44 V HN 0.390 nan 8.190 nan 0.000 0.441 45 R N 0.784 121.212 120.500 -0.120 0.000 2.621 45 R HA 0.739 5.078 4.340 -0.003 0.000 0.292 45 R C -0.106 176.138 176.300 -0.093 0.000 0.969 45 R CA -0.267 55.746 56.100 -0.145 0.000 0.887 45 R CB 2.297 32.359 30.300 -0.397 0.000 1.180 45 R HN 1.156 nan 8.270 nan 0.000 0.450 46 G N 1.652 110.445 108.800 -0.011 0.000 2.461 46 G HA2 0.572 4.530 3.960 -0.003 0.000 0.329 46 G HA3 0.572 4.530 3.960 -0.003 0.000 0.329 46 G C -0.836 174.054 174.900 -0.016 0.000 1.170 46 G CA -0.456 44.659 45.100 0.025 0.000 0.935 46 G HN 0.274 nan 8.290 nan 0.000 0.492 66 K N 1.005 121.211 120.400 -0.322 0.000 2.234 66 K HA 0.639 4.958 4.320 -0.003 0.000 0.282 66 K C -0.686 175.556 176.600 -0.598 0.000 1.039 66 K CA -0.116 56.011 56.287 -0.267 0.000 0.928 66 K CB 1.018 33.435 32.500 -0.138 0.000 1.039 66 K HN 0.069 nan 8.250 nan 0.000 0.470 67 F N 0.308 120.240 119.950 -0.029 0.000 2.629 67 F HA 0.362 4.888 4.527 -0.002 0.000 0.316 67 F C -0.384 175.385 175.800 -0.051 0.000 1.081 67 F CA -1.138 56.804 58.000 -0.096 0.000 0.954 67 F CB 1.479 40.381 39.000 -0.164 0.000 1.337 67 F HN 0.015 nan 8.300 nan 0.000 0.474 68 V N 1.970 121.975 119.914 0.152 0.000 2.384 68 V HA 0.666 4.784 4.120 -0.003 0.000 0.287 68 V C -0.095 176.045 176.094 0.077 0.000 1.020 68 V CA -1.057 61.302 62.300 0.098 0.000 0.850 68 V CB 1.139 33.010 31.823 0.081 0.000 0.987 68 V HN 0.873 nan 8.190 nan 0.000 0.436 69 A N 6.164 129.025 122.820 0.068 0.000 2.450 69 A HA 0.618 4.936 4.320 -0.003 0.000 0.255 69 A C 0.137 177.747 177.584 0.044 0.000 1.096 69 A CA -0.004 52.057 52.037 0.041 0.000 0.778 69 A CB 0.173 19.201 19.000 0.047 0.000 1.031 69 A HN 0.684 nan 8.150 nan 0.000 0.494 70 K N 0.524 120.935 120.400 0.018 0.000 2.466 70 K HA 0.652 4.970 4.320 -0.003 0.000 0.260 70 K C -1.010 175.590 176.600 0.000 0.000 1.011 70 K CA -0.553 55.742 56.287 0.013 0.000 0.871 70 K CB 2.111 34.620 32.500 0.015 0.000 1.404 70 K HN 0.811 nan 8.250 nan 0.000 0.450 71 V N -1.822 118.087 119.914 -0.009 0.000 2.680 71 V HA 0.553 4.672 4.120 -0.003 0.000 0.309 71 V C -0.372 175.716 176.094 -0.010 0.000 1.052 71 V CA -0.987 61.306 62.300 -0.011 0.000 0.908 71 V CB 1.860 33.674 31.823 -0.015 0.000 1.001 71 V HN 0.655 nan 8.190 nan 0.000 0.431 72 K N 4.594 124.994 120.400 0.000 0.000 2.234 72 K HA 0.641 4.959 4.320 -0.003 0.000 0.277 72 K C -0.827 175.774 176.600 0.002 0.000 1.038 72 K CA -0.567 55.728 56.287 0.013 0.000 0.888 72 K CB 1.103 33.621 32.500 0.029 0.000 1.091 72 K HN 0.887 nan 8.250 nan 0.000 0.467 73 M N 3.899 123.497 119.600 -0.003 0.000 2.167 73 M HA 0.267 4.745 4.480 -0.003 0.000 0.333 73 M C -0.850 175.451 176.300 0.003 0.000 1.030 73 M CA -0.400 54.895 55.300 -0.008 0.000 0.963 73 M CB 1.847 34.432 32.600 -0.025 0.000 1.589 73 M HN 0.448 nan 8.290 nan 0.000 0.431 74 E N 2.950 123.153 120.200 0.006 0.000 2.176 74 E HA 0.641 4.989 4.350 -0.003 0.000 0.267 74 E C -1.458 175.147 176.600 0.009 0.000 0.893 74 E CA -0.761 55.647 56.400 0.014 0.000 0.761 74 E CB 2.962 32.671 29.700 0.014 0.000 1.133 74 E HN 0.464 nan 8.360 nan 0.000 0.409 75 I N 2.452 123.032 120.570 0.016 0.000 2.607 75 I HA 0.256 4.424 4.170 -0.003 0.000 0.290 75 I C -1.733 174.405 176.117 0.035 0.000 1.129 75 I CA -0.810 60.501 61.300 0.018 0.000 1.042 75 I CB 1.898 39.907 38.000 0.015 0.000 1.242 75 I HN 0.279 nan 8.210 nan 0.000 0.421 76 V N 7.785 127.719 119.914 0.033 0.000 2.370 76 V HA 0.737 4.855 4.120 -0.003 0.000 0.283 76 V C -0.268 175.890 176.094 0.107 0.000 1.023 76 V CA -0.400 61.935 62.300 0.057 0.000 0.857 76 V CB 1.373 33.193 31.823 -0.006 0.000 0.985 76 V HN 0.659 nan 8.190 nan 0.000 0.443 77 V N 2.231 122.257 119.914 0.188 0.000 3.102 77 V HA 0.667 4.786 4.120 -0.003 0.000 0.312 77 V C -0.334 175.962 176.094 0.336 0.000 1.135 77 V CA -1.495 60.943 62.300 0.229 0.000 1.022 77 V CB 1.869 33.772 31.823 0.132 0.000 1.056 77 V HN 0.675 nan 8.190 nan 0.000 0.436 78 K N 0.732 121.275 120.400 0.238 0.000 2.380 78 K HA 0.159 4.477 4.320 -0.003 0.000 0.267 78 K C 1.153 177.807 176.600 0.089 0.000 0.990 78 K CA 0.301 56.590 56.287 0.004 0.000 0.946 78 K CB 0.612 33.070 32.500 -0.071 0.000 0.937 78 K HN 0.839 nan 8.250 nan 0.000 0.491 79 K N 1.811 122.269 120.400 0.096 0.000 2.059 79 K HA -0.246 4.072 4.320 -0.003 0.000 0.212 79 K C 1.137 177.848 176.600 0.185 0.000 1.050 79 K CA 2.403 58.851 56.287 0.269 0.000 0.927 79 K CB -0.075 32.617 32.500 0.320 0.000 0.714 79 K HN 0.729 nan 8.250 nan 0.000 0.447 80 D N -0.255 120.202 120.400 0.095 0.000 2.371 80 D HA -0.149 4.489 4.640 -0.003 0.000 0.221 80 D C 1.186 177.525 176.300 0.064 0.000 0.986 80 D CA 1.001 55.042 54.000 0.069 0.000 0.899 80 D CB -0.034 40.784 40.800 0.029 0.000 0.902 80 D HN 0.451 nan 8.370 nan 0.000 0.530 81 Q N -0.249 119.593 119.800 0.070 0.000 2.352 81 Q HA 0.133 4.471 4.340 -0.003 0.000 0.212 81 Q C 2.007 178.035 176.000 0.047 0.000 0.888 81 Q CA -0.082 55.754 55.803 0.055 0.000 0.934 81 Q CB 0.784 29.557 28.738 0.060 0.000 1.093 81 Q HN 0.155 nan 8.270 nan 0.000 0.523 82 V N 1.537 121.479 119.914 0.047 0.000 2.255 82 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 82 V C 2.117 178.213 176.094 0.002 0.000 1.051 82 V CA 1.862 64.147 62.300 -0.025 0.000 1.018 82 V CB -0.373 31.305 31.823 -0.242 0.000 0.641 82 V HN 0.332 nan 8.190 nan 0.000 0.445 83 E N -0.038 120.202 120.200 0.066 0.000 2.085 83 E HA -0.206 4.143 4.350 -0.003 0.000 0.194 83 E C 2.493 179.104 176.600 0.018 0.000 0.994 83 E CA 1.700 58.130 56.400 0.051 0.000 0.801 83 E CB -0.681 29.055 29.700 0.060 0.000 0.743 83 E HN 0.551 nan 8.360 nan 0.000 0.453 84 S N 0.241 115.953 115.700 0.019 0.000 2.368 84 S HA -0.123 4.345 4.470 -0.003 0.000 0.225 84 S C 2.155 176.756 174.600 0.001 0.000 1.030 84 S CA 1.190 59.396 58.200 0.009 0.000 0.999 84 S CB -0.113 63.095 63.200 0.013 0.000 0.844 84 S HN 0.064 nan 8.310 nan 0.000 0.459 85 V N 1.954 121.869 119.914 0.001 0.000 2.295 85 V HA -0.148 3.970 4.120 -0.003 0.000 0.246 85 V C 2.267 178.348 176.094 -0.023 0.000 1.049 85 V CA 1.960 64.255 62.300 -0.008 0.000 1.024 85 V CB -0.638 31.184 31.823 -0.002 0.000 0.648 85 V HN 0.503 nan 8.190 nan 0.000 0.447 86 I N 0.515 121.068 120.570 -0.028 0.000 2.118 86 I HA -0.330 3.839 4.170 -0.003 0.000 0.241 86 I C 2.257 178.352 176.117 -0.037 0.000 1.070 86 I CA 2.369 63.645 61.300 -0.040 0.000 1.327 86 I CB -0.639 37.339 38.000 -0.037 0.000 1.034 86 I HN 0.409 nan 8.210 nan 0.000 0.405 87 N N -0.267 118.419 118.700 -0.024 0.000 2.104 87 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 87 N C 1.683 177.176 175.510 -0.028 0.000 1.024 87 N CA 1.902 54.938 53.050 -0.024 0.000 0.853 87 N CB -0.133 38.345 38.487 -0.014 0.000 1.008 87 N HN 0.300 nan 8.380 nan 0.000 0.424 88 T N 0.931 115.470 114.554 -0.024 0.000 2.777 88 T HA -0.024 4.324 4.350 -0.003 0.000 0.266 88 T C 1.926 176.604 174.700 -0.037 0.000 1.040 88 T CA 0.726 62.810 62.100 -0.025 0.000 1.141 88 T CB -0.196 68.661 68.868 -0.017 0.000 0.868 88 T HN 0.180 nan 8.240 nan 0.000 0.444 89 I N 0.582 121.125 120.570 -0.044 0.000 2.179 89 I HA -0.142 4.026 4.170 -0.003 0.000 0.242 89 I C 2.239 178.313 176.117 -0.072 0.000 1.088 89 I CA 1.307 62.572 61.300 -0.060 0.000 1.357 89 I CB -0.378 37.583 38.000 -0.065 0.000 1.051 89 I HN 0.213 nan 8.210 nan 0.000 0.409 90 I N 0.612 121.142 120.570 -0.066 0.000 2.208 90 I HA -0.303 3.865 4.170 -0.003 0.000 0.245 90 I C 2.443 178.522 176.117 -0.063 0.000 1.097 90 I CA 1.553 62.812 61.300 -0.068 0.000 1.363 90 I CB -0.406 37.560 38.000 -0.056 0.000 1.051 90 I HN 0.247 nan 8.210 nan 0.000 0.413 91 E N 0.576 120.747 120.200 -0.050 0.000 2.097 91 E HA -0.215 4.133 4.350 -0.003 0.000 0.196 91 E C 2.245 178.813 176.600 -0.054 0.000 1.000 91 E CA 1.409 57.783 56.400 -0.043 0.000 0.804 91 E CB -0.349 29.333 29.700 -0.031 0.000 0.740 91 E HN 0.623 nan 8.360 nan 0.000 0.454 92 G N 0.132 108.893 108.800 -0.065 0.000 2.430 92 G HA2 -0.048 3.911 3.960 -0.003 0.000 0.216 92 G HA3 -0.048 3.911 3.960 -0.003 0.000 0.216 92 G C 1.461 176.282 174.900 -0.131 0.000 1.146 92 G CA 0.596 45.647 45.100 -0.082 0.000 0.793 92 G HN 0.326 nan 8.290 nan 0.000 0.537 93 A N -0.379 122.358 122.820 -0.138 0.000 2.115 93 A HA 0.388 4.706 4.320 -0.003 0.000 0.211 93 A C 1.497 178.963 177.584 -0.197 0.000 1.169 93 A CA -0.203 51.718 52.037 -0.194 0.000 0.787 93 A CB -0.009 18.893 19.000 -0.164 0.000 0.858 93 A HN 0.242 nan 8.150 nan 0.000 0.474 94 R N 0.975 121.396 120.500 -0.132 0.000 2.442 94 R HA 0.219 4.557 4.340 -0.003 0.000 0.291 94 R C 0.986 177.234 176.300 -0.087 0.000 1.069 94 R CA 0.977 57.018 56.100 -0.098 0.000 1.022 94 R CB 0.479 30.741 30.300 -0.063 0.000 0.976 94 R HN 0.368 nan 8.270 nan 0.000 0.443 95 T N 0.031 114.550 114.554 -0.059 0.000 2.955 95 T HA 0.222 4.570 4.350 -0.003 0.000 0.251 95 T C 1.235 175.955 174.700 0.034 0.000 1.002 95 T CA 0.436 62.541 62.100 0.008 0.000 0.970 95 T CB 0.641 69.553 68.868 0.073 0.000 1.091 95 T HN 0.751 nan 8.240 nan 0.000 0.495 96 G N 1.181 109.989 108.800 0.014 0.000 2.194 96 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.236 96 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.236 96 G C -0.175 174.742 174.900 0.028 0.000 0.987 96 G CA -0.004 45.107 45.100 0.018 0.000 0.635 96 G HN 0.591 nan 8.290 nan 0.000 0.520 97 E N 0.663 120.889 120.200 0.043 0.000 2.242 97 E HA 0.476 4.824 4.350 -0.003 0.000 0.275 97 E C 0.986 177.610 176.600 0.040 0.000 1.002 97 E CA -0.930 55.501 56.400 0.051 0.000 0.841 97 E CB 1.050 30.799 29.700 0.082 0.000 1.109 97 E HN 0.210 nan 8.360 nan 0.000 0.394 98 I N 1.197 121.789 120.570 0.037 0.000 2.741 98 I HA 0.014 4.182 4.170 -0.003 0.000 0.288 98 I C 1.403 177.545 176.117 0.041 0.000 1.192 98 I CA 1.136 62.455 61.300 0.033 0.000 1.426 98 I CB -0.785 37.234 38.000 0.032 0.000 1.367 98 I HN 0.840 nan 8.210 nan 0.000 0.563 99 G N 4.950 113.769 108.800 0.032 0.000 2.143 99 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.175 99 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.175 99 G C 0.526 175.434 174.900 0.013 0.000 1.004 99 G CA -0.095 45.026 45.100 0.036 0.000 0.671 99 G HN 0.526 nan 8.290 nan 0.000 0.512 100 D N 0.554 120.948 120.400 -0.011 0.000 2.264 100 D HA 0.366 5.004 4.640 -0.003 0.000 0.208 100 D C 1.858 178.114 176.300 -0.074 0.000 0.966 100 D CA 2.524 56.492 54.000 -0.054 0.000 0.864 100 D CB 0.044 40.809 40.800 -0.059 0.000 0.933 100 D HN 1.646 nan 8.370 nan 0.000 0.499 101 G N -0.415 108.352 108.800 -0.055 0.000 2.500 101 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.209 101 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.209 101 G C -0.778 174.047 174.900 -0.124 0.000 1.283 101 G CA -0.650 44.407 45.100 -0.072 0.000 0.960 101 G HN 0.177 nan 8.290 nan 0.000 0.528 102 K N -0.948 119.325 120.400 -0.212 0.000 2.508 102 K HA 0.698 5.017 4.320 -0.003 0.000 0.260 102 K C -0.849 175.398 176.600 -0.589 0.000 0.949 102 K CA -0.814 55.231 56.287 -0.403 0.000 0.834 102 K CB 2.319 34.505 32.500 -0.523 0.000 1.365 102 K HN 0.491 nan 8.250 nan 0.000 0.437 103 I N 2.454 122.659 120.570 -0.608 0.000 2.433 103 I HA 0.409 4.577 4.170 -0.003 0.000 0.292 103 I C -1.096 174.662 176.117 -0.599 0.000 1.001 103 I CA -0.760 60.242 61.300 -0.496 0.000 1.119 103 I CB 0.890 38.749 38.000 -0.235 0.000 1.289 103 I HN 0.334 nan 8.210 nan 0.000 0.438 104 F N 5.076 125.017 119.950 -0.016 0.000 2.508 104 F HA 0.588 5.114 4.527 -0.003 0.000 0.325 104 F C -0.076 175.710 175.800 -0.023 0.000 1.090 104 F CA -1.063 56.929 58.000 -0.013 0.000 0.945 104 F CB 1.721 40.721 39.000 0.000 0.000 1.156 104 F HN -0.047 nan 8.300 nan 0.000 0.463 105 V N 4.605 124.609 119.914 0.150 0.000 2.409 105 V HA 0.549 4.667 4.120 -0.003 0.000 0.291 105 V C -0.629 175.531 176.094 0.111 0.000 1.020 105 V CA -0.602 61.725 62.300 0.045 0.000 0.848 105 V CB 1.479 33.209 31.823 -0.155 0.000 0.990 105 V HN 0.499 nan 8.190 nan 0.000 0.430 106 L N 7.554 128.872 121.223 0.159 0.000 2.386 106 L HA 0.618 4.956 4.340 -0.003 0.000 0.271 106 L C -2.414 174.575 176.870 0.198 0.000 0.993 106 L CA -1.659 53.276 54.840 0.158 0.000 0.819 106 L CB 2.427 44.538 42.059 0.086 0.000 1.294 106 L HN 0.394 nan 8.230 nan 0.000 0.414 107 P HA 0.095 nan 4.420 nan 0.000 0.271 107 P C -0.916 176.302 177.300 -0.136 0.000 1.216 107 P CA -0.083 62.915 63.100 -0.171 0.000 0.771 107 P CB 1.147 32.788 31.700 -0.098 0.000 0.864 108 V N 3.430 123.224 119.914 -0.199 0.000 2.378 108 V HA 0.101 4.220 4.120 -0.003 0.000 0.288 108 V C 1.399 177.468 176.094 -0.041 0.000 1.016 108 V CA 0.108 62.363 62.300 -0.075 0.000 0.840 108 V CB 1.190 32.996 31.823 -0.027 0.000 0.994 108 V HN 0.512 nan 8.190 nan 0.000 0.431 109 S N 2.549 118.230 115.700 -0.032 0.000 2.436 109 S HA 0.063 4.531 4.470 -0.003 0.000 0.228 109 S C 0.413 175.032 174.600 0.031 0.000 1.014 109 S CA 0.729 58.928 58.200 -0.002 0.000 0.950 109 S CB -0.001 63.191 63.200 -0.014 0.000 0.784 109 S HN 0.838 nan 8.310 nan 0.000 0.504 110 D N -0.240 120.145 120.400 -0.026 0.000 2.736 110 D HA 0.413 5.051 4.640 -0.003 0.000 0.223 110 D C -1.515 174.656 176.300 -0.214 0.000 1.231 110 D CA -0.197 53.754 54.000 -0.081 0.000 0.818 110 D CB 2.761 43.530 40.800 -0.052 0.000 1.587 110 D HN -0.135 nan 8.370 nan 0.000 0.463 111 V N 2.609 122.310 119.914 -0.355 0.000 2.540 111 V HA 0.575 4.693 4.120 -0.003 0.000 0.302 111 V C -0.295 175.662 176.094 -0.229 0.000 1.035 111 V CA -0.631 61.448 62.300 -0.368 0.000 0.873 111 V CB 1.722 33.163 31.823 -0.638 0.000 0.992 111 V HN 0.359 nan 8.190 nan 0.000 0.428 112 I N 3.861 124.340 120.570 -0.151 0.000 2.498 112 I HA 0.523 4.691 4.170 -0.003 0.000 0.290 112 I C 0.025 176.094 176.117 -0.080 0.000 1.032 112 I CA -0.477 60.765 61.300 -0.097 0.000 1.073 112 I CB 1.910 39.869 38.000 -0.068 0.000 1.251 112 I HN 0.516 nan 8.210 nan 0.000 0.426 113 R N 4.620 125.082 120.500 -0.062 0.000 2.216 113 R HA 0.370 4.708 4.340 -0.003 0.000 0.332 113 R C 0.479 176.758 176.300 -0.035 0.000 1.056 113 R CA -0.236 55.836 56.100 -0.046 0.000 0.901 113 R CB 1.002 31.280 30.300 -0.037 0.000 1.039 113 R HN 0.636 nan 8.270 nan 0.000 0.456 114 V N 5.246 125.141 119.914 -0.032 0.000 2.287 114 V HA -0.284 3.835 4.120 -0.003 0.000 0.248 114 V C 2.456 178.538 176.094 -0.020 0.000 1.053 114 V CA 2.223 64.508 62.300 -0.026 0.000 1.027 114 V CB -0.654 31.154 31.823 -0.024 0.000 0.646 114 V HN 0.795 nan 8.190 nan 0.000 0.447 115 R N 0.296 120.785 120.500 -0.018 0.000 2.127 115 R HA -0.173 4.166 4.340 -0.003 0.000 0.238 115 R C 2.109 178.402 176.300 -0.012 0.000 1.134 115 R CA 2.116 58.208 56.100 -0.014 0.000 0.975 115 R CB -0.134 30.159 30.300 -0.013 0.000 0.865 115 R HN 0.719 nan 8.270 nan 0.000 0.447 116 T N -5.777 108.768 114.554 -0.014 0.000 2.958 116 T HA 0.263 4.611 4.350 -0.003 0.000 0.256 116 T C 1.218 175.911 174.700 -0.012 0.000 0.983 116 T CA 0.378 62.471 62.100 -0.011 0.000 0.924 116 T CB 1.012 69.874 68.868 -0.010 0.000 1.136 116 T HN 0.331 nan 8.240 nan 0.000 0.506 117 G N 1.695 110.485 108.800 -0.017 0.000 2.162 117 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.260 117 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.260 117 G C -0.172 174.717 174.900 -0.018 0.000 0.976 117 G CA 0.246 45.335 45.100 -0.018 0.000 0.655 117 G HN 0.694 nan 8.290 nan 0.000 0.533 118 E N -0.144 120.045 120.200 -0.018 0.000 2.442 118 E HA 0.420 4.768 4.350 -0.003 0.000 0.262 118 E C 0.590 177.174 176.600 -0.027 0.000 1.004 118 E CA 0.222 56.613 56.400 -0.015 0.000 0.928 118 E CB 0.483 30.176 29.700 -0.011 0.000 0.937 118 E HN 0.401 nan 8.360 nan 0.000 0.446 119 R N 0.990 121.480 120.500 -0.017 0.000 2.621 119 R HA 0.465 4.804 4.340 -0.003 0.000 0.284 119 R C -0.012 176.289 176.300 0.002 0.000 0.998 119 R CA 0.434 56.517 56.100 -0.028 0.000 0.895 119 R CB 1.544 31.836 30.300 -0.015 0.000 1.195 119 R HN 0.718 nan 8.270 nan 0.000 0.450 120 G N 2.283 111.066 108.800 -0.029 0.000 2.496 120 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.243 120 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.243 120 G C 0.548 175.576 174.900 0.213 0.000 1.176 120 G CA 0.211 45.391 45.100 0.133 0.000 0.940 120 G HN 0.655 nan 8.290 nan 0.000 0.573 121 E N 0.506 120.910 120.200 0.339 0.000 2.153 121 E HA -0.096 4.252 4.350 -0.003 0.000 0.194 121 E C 2.221 178.901 176.600 0.134 0.000 0.988 121 E CA 1.120 57.687 56.400 0.279 0.000 0.811 121 E CB -0.115 29.687 29.700 0.170 0.000 0.746 121 E HN 0.325 nan 8.360 nan 0.000 0.466 122 K N -0.149 120.300 120.400 0.082 0.000 2.515 122 K HA -0.013 4.305 4.320 -0.003 0.000 0.196 122 K C 1.349 177.957 176.600 0.013 0.000 1.038 122 K CA 0.592 56.903 56.287 0.040 0.000 0.967 122 K CB 0.414 32.931 32.500 0.028 0.000 0.780 122 K HN 0.067 nan 8.250 nan 0.000 0.483 123 A N 0.651 123.466 122.820 -0.008 0.000 2.358 123 A HA -0.003 4.315 4.320 -0.003 0.000 0.223 123 A C 1.789 179.323 177.584 -0.083 0.000 1.218 123 A CA 0.143 52.146 52.037 -0.057 0.000 0.942 123 A CB 0.202 19.144 19.000 -0.098 0.000 1.005 123 A HN 0.283 nan 8.150 nan 0.000 0.514 124 E N 0.378 120.543 120.200 -0.058 0.000 2.158 124 E HA -0.003 4.345 4.350 -0.003 0.000 0.191 124 E C 0.432 177.031 176.600 -0.001 0.000 0.982 124 E CA 0.585 56.951 56.400 -0.057 0.000 0.823 124 E CB -0.117 29.621 29.700 0.064 0.000 0.766 124 E HN 0.068 nan 8.360 nan 0.000 0.468 125 K N 1.054 121.466 120.400 0.021 0.000 2.326 125 K HA 0.125 4.443 4.320 -0.003 0.000 0.275 125 K C 0.161 176.763 176.600 0.003 0.000 1.018 125 K CA -0.099 56.200 56.287 0.021 0.000 0.962 125 K CB 0.584 33.100 32.500 0.027 0.000 0.953 125 K HN 0.255 nan 8.250 nan 0.000 0.475 126 M N 2.478 122.080 119.600 0.004 0.000 2.188 126 M HA 0.032 4.510 4.480 -0.003 0.000 0.354 126 M C 0.774 177.074 176.300 -0.000 0.000 1.342 126 M CA 0.347 55.646 55.300 -0.002 0.000 1.117 126 M CB 0.324 32.923 32.600 -0.002 0.000 1.670 126 M HN 0.592 nan 8.290 nan 0.000 0.466 127 T N -0.669 113.883 114.554 -0.004 0.000 3.296 127 T HA 0.388 4.736 4.350 -0.003 0.000 0.285 127 T C 0.616 175.314 174.700 -0.003 0.000 1.014 127 T CA -0.564 61.535 62.100 -0.002 0.000 0.920 127 T CB -0.040 68.827 68.868 -0.002 0.000 1.143 127 T HN 0.713 nan 8.240 nan 0.000 0.522 128 G N 0.417 109.215 108.800 -0.004 0.000 2.507 128 G HA2 0.460 4.419 3.960 -0.003 0.000 0.271 128 G HA3 0.460 4.419 3.960 -0.003 0.000 0.271 128 G C -0.595 174.304 174.900 -0.002 0.000 1.189 128 G CA -0.562 44.535 45.100 -0.004 0.000 0.859 128 G HN 0.275 nan 8.290 nan 0.000 0.542 129 D N 0.200 120.599 120.400 -0.002 0.000 2.449 129 D HA 0.241 4.880 4.640 -0.003 0.000 0.236 129 D C 1.165 177.465 176.300 -0.001 0.000 1.149 129 D CA 0.247 54.247 54.000 -0.001 0.000 0.878 129 D CB 0.781 41.580 40.800 -0.001 0.000 1.198 129 D HN 0.451 nan 8.370 nan 0.000 0.446 130 M N 0.000 119.600 119.600 0.000 0.000 2.572 130 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 130 M CA 0.000 55.300 55.300 0.001 0.000 0.988 130 M CB 0.000 32.601 32.600 0.002 0.000 1.302 130 M HN 0.000 nan 8.290 nan 0.000 0.411