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 2que_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.661 174.600 0.101 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 2 L N 1.062 122.374 121.223 0.148 0.000 2.189 2 L HA -0.066 4.246 4.340 -0.047 0.000 0.214 2 L C 2.274 179.256 176.870 0.186 0.000 1.097 2 L CA 1.635 56.615 54.840 0.233 0.000 0.764 2 L CB -1.722 40.456 42.059 0.197 0.000 0.900 2 L HN 0.778 nan 8.230 nan 0.000 0.436 3 L N -0.855 120.427 121.223 0.098 0.000 2.017 3 L HA -0.228 4.083 4.340 -0.047 0.000 0.208 3 L C 2.439 179.355 176.870 0.076 0.000 1.073 3 L CA 1.207 56.087 54.840 0.066 0.000 0.745 3 L CB -0.429 41.644 42.059 0.023 0.000 0.894 3 L HN 0.180 nan 8.230 nan 0.000 0.432 4 E N -0.374 119.840 120.200 0.024 0.000 2.106 4 E HA -0.202 4.120 4.350 -0.047 0.000 0.192 4 E C 1.841 178.572 176.600 0.219 0.000 0.984 4 E CA 1.007 57.439 56.400 0.052 0.000 0.806 4 E CB -0.251 29.214 29.700 -0.392 0.000 0.750 4 E HN 0.264 nan 8.360 nan 0.000 0.458 5 F N 0.735 120.730 119.950 0.075 0.000 2.113 5 F HA 0.016 4.521 4.527 -0.036 0.000 0.297 5 F C 2.208 178.049 175.800 0.068 0.000 1.103 5 F CA 1.652 59.713 58.000 0.102 0.000 1.248 5 F CB -0.824 38.272 39.000 0.160 0.000 0.999 5 F HN 0.064 nan 8.300 nan 0.000 0.475 6 G N -0.387 108.436 108.800 0.037 0.000 2.432 6 G HA2 -0.304 3.628 3.960 -0.047 0.000 0.219 6 G HA3 -0.304 3.628 3.960 -0.047 0.000 0.219 6 G C 1.761 176.635 174.900 -0.043 0.000 1.135 6 G CA 0.858 45.912 45.100 -0.078 0.000 0.767 6 G HN 0.405 nan 8.290 nan 0.000 0.550 7 K N -0.461 119.963 120.400 0.040 0.000 2.103 7 K HA 0.144 4.436 4.320 -0.047 0.000 0.204 7 K C 2.374 179.027 176.600 0.087 0.000 1.052 7 K CA 0.712 57.046 56.287 0.078 0.000 0.945 7 K CB -0.209 32.374 32.500 0.139 0.000 0.722 7 K HN 0.298 nan 8.250 nan 0.000 0.443 8 M N 0.708 120.348 119.600 0.068 0.000 2.132 8 M HA -0.120 4.332 4.480 -0.047 0.000 0.263 8 M C 1.834 178.098 176.300 -0.060 0.000 1.065 8 M CA 1.503 56.806 55.300 0.006 0.000 1.122 8 M CB -0.014 32.546 32.600 -0.067 0.000 1.365 8 M HN 0.177 nan 8.290 nan 0.000 0.411 9 I N -0.046 120.420 120.570 -0.173 0.000 2.226 9 I HA -0.294 3.848 4.170 -0.047 0.000 0.245 9 I C 2.288 178.345 176.117 -0.100 0.000 1.100 9 I CA 0.743 61.920 61.300 -0.205 0.000 1.374 9 I CB -0.508 37.256 38.000 -0.393 0.000 1.057 9 I HN 0.348 nan 8.210 nan 0.000 0.413 10 L N 1.086 122.271 121.223 -0.063 0.000 2.017 10 L HA -0.195 4.116 4.340 -0.047 0.000 0.208 10 L C 2.338 179.204 176.870 -0.007 0.000 1.073 10 L CA 1.898 56.722 54.840 -0.026 0.000 0.745 10 L CB -0.715 41.339 42.059 -0.009 0.000 0.894 10 L HN 0.193 nan 8.230 nan 0.000 0.432 11 E N -0.756 119.454 120.200 0.016 0.000 2.077 11 E HA -0.203 4.118 4.350 -0.047 0.000 0.193 11 E C 2.027 178.639 176.600 0.021 0.000 0.989 11 E CA 1.236 57.657 56.400 0.035 0.000 0.800 11 E CB -0.064 29.684 29.700 0.081 0.000 0.746 11 E HN 0.520 nan 8.360 nan 0.000 0.452 12 E N -0.177 120.028 120.200 0.008 0.000 2.028 12 E HA -0.119 4.203 4.350 -0.047 0.000 0.190 12 E C 2.337 178.938 176.600 0.001 0.000 0.984 12 E CA 1.885 58.288 56.400 0.005 0.000 0.800 12 E CB -0.236 29.462 29.700 -0.002 0.000 0.758 12 E HN 0.380 nan 8.360 nan 0.000 0.448 13 T N -2.777 111.769 114.554 -0.013 0.000 3.015 13 T HA 0.388 4.709 4.350 -0.047 0.000 0.250 13 T C 0.976 175.654 174.700 -0.036 0.000 1.057 13 T CA 0.705 62.794 62.100 -0.018 0.000 1.066 13 T CB 0.700 69.559 68.868 -0.014 0.000 0.959 13 T HN 0.323 nan 8.240 nan 0.000 0.488 17 L N 2.050 123.246 121.223 -0.045 0.000 2.349 17 L HA 0.279 4.591 4.340 -0.047 0.000 0.275 17 L C 1.632 178.512 176.870 0.016 0.000 1.115 17 L CA 0.003 54.833 54.840 -0.015 0.000 0.820 17 L CB 1.052 43.104 42.059 -0.011 0.000 1.135 17 L HN 0.984 nan 8.230 nan 0.000 0.445 18 A N 4.701 127.537 122.820 0.026 0.000 1.896 18 A HA -0.133 4.159 4.320 -0.047 0.000 0.220 18 A C 0.974 178.613 177.584 0.091 0.000 1.206 18 A CA 1.461 53.534 52.037 0.060 0.000 0.647 18 A CB -0.639 18.360 19.000 -0.003 0.000 0.828 18 A HN 0.604 nan 8.150 nan 0.000 0.455 19 I N 0.247 120.855 120.570 0.063 0.000 2.354 19 I HA 0.257 4.399 4.170 -0.047 0.000 0.292 19 I C -1.833 174.304 176.117 0.033 0.000 0.989 19 I CA -1.695 59.645 61.300 0.066 0.000 1.188 19 I CB 2.167 40.211 38.000 0.074 0.000 1.342 19 I HN 0.142 nan 8.210 nan 0.000 0.457 20 P HA 0.213 nan 4.420 nan 0.000 0.278 20 P C 0.543 177.861 177.300 0.030 0.000 1.502 20 P CA -0.037 63.091 63.100 0.047 0.000 1.114 20 P CB 0.751 32.480 31.700 0.048 0.000 1.541 21 S N -0.464 115.200 115.700 -0.060 0.000 2.387 21 S HA -0.035 4.407 4.470 -0.047 0.000 0.226 21 S C 0.605 174.982 174.600 -0.371 0.000 1.026 21 S CA 1.035 59.091 58.200 -0.240 0.000 0.972 21 S CB -0.545 62.319 63.200 -0.562 0.000 0.814 21 S HN 0.344 nan 8.310 nan 0.000 0.477 22 Y N 0.449 120.739 120.300 -0.017 0.000 2.715 22 Y HA 0.289 4.812 4.550 -0.044 0.000 0.255 22 Y C 1.577 177.535 175.900 0.097 0.000 1.139 22 Y CA -0.328 57.749 58.100 -0.038 0.000 1.151 22 Y CB 0.333 38.597 38.460 -0.327 0.000 1.201 22 Y HN 0.254 nan 8.280 nan 0.000 0.556 23 S N -1.681 114.161 115.700 0.236 0.000 2.505 23 S HA 0.044 4.486 4.470 -0.047 0.000 0.216 23 S C 1.027 175.771 174.600 0.239 0.000 1.018 23 S CA 0.411 58.752 58.200 0.236 0.000 0.911 23 S CB 0.029 63.340 63.200 0.186 0.000 0.818 23 S HN 0.178 nan 8.310 nan 0.000 0.497 24 S N -0.199 115.638 115.700 0.228 0.000 2.977 24 S HA 0.369 4.811 4.470 -0.047 0.000 0.250 24 S C -0.701 174.027 174.600 0.214 0.000 1.005 24 S CA -0.676 57.645 58.200 0.203 0.000 1.081 24 S CB -0.677 62.609 63.200 0.144 0.000 1.018 24 S HN 0.411 nan 8.310 nan 0.000 0.539 25 Y N 2.839 123.212 120.300 0.121 0.000 2.336 25 Y HA 0.523 5.044 4.550 -0.047 0.000 0.335 25 Y C 1.234 177.162 175.900 0.047 0.000 1.046 25 Y CA 1.201 59.342 58.100 0.069 0.000 1.198 25 Y CB 0.432 38.920 38.460 0.047 0.000 1.182 25 Y HN 0.652 nan 8.280 nan 0.000 0.502 26 G N 3.247 111.809 108.800 -0.397 0.000 2.594 26 G HA2 -0.362 3.570 3.960 -0.047 0.000 0.297 26 G HA3 -0.362 3.570 3.960 -0.047 0.000 0.297 26 G C 0.856 175.662 174.900 -0.157 0.000 1.273 26 G CA 0.275 45.087 45.100 -0.480 0.000 0.974 26 G HN 0.840 nan 8.290 nan 0.000 0.552 27 c N -1.451 117.058 118.600 -0.152 0.000 2.735 27 c HA 0.436 4.978 4.570 -0.047 0.000 0.271 27 c C 1.977 175.871 174.090 -0.327 0.000 1.281 27 c CA 1.244 57.471 56.329 -0.171 0.000 1.719 27 c CB -0.963 41.407 42.510 -0.232 0.000 2.024 27 c HN 0.496 nan 8.230 nan 0.000 0.566 28 Y N -1.469 118.926 120.300 0.158 0.000 2.423 28 Y HA 0.235 4.758 4.550 -0.045 0.000 0.257 28 Y C 1.342 177.396 175.900 0.257 0.000 1.087 28 Y CA -0.276 57.955 58.100 0.219 0.000 1.258 28 Y CB -0.071 38.540 38.460 0.253 0.000 1.237 28 Y HN 0.083 nan 8.280 nan 0.000 0.517 29 c N 2.384 121.228 118.600 0.408 0.000 2.345 29 c HA 0.646 5.188 4.570 -0.047 0.000 0.349 29 c C 1.241 175.542 174.090 0.352 0.000 1.130 29 c CA 0.452 57.030 56.329 0.416 0.000 1.574 29 c CB -1.515 41.284 42.510 0.483 0.000 2.108 29 c HN 0.848 nan 8.230 nan 0.000 0.516 30 G N 2.644 111.644 108.800 0.333 0.000 2.253 30 G HA2 -0.177 3.755 3.960 -0.047 0.000 0.190 30 G HA3 -0.177 3.755 3.960 -0.047 0.000 0.190 30 G C 0.147 175.236 174.900 0.314 0.000 1.274 30 G CA -0.078 45.212 45.100 0.317 0.000 1.275 30 G HN 0.443 nan 8.290 nan 0.000 0.518 31 W N 2.361 123.743 121.300 0.137 0.000 2.425 31 W HA 0.335 4.970 4.660 -0.041 0.000 0.277 31 W C 2.030 178.601 176.519 0.086 0.000 1.231 31 W CA 1.778 59.187 57.345 0.107 0.000 1.248 31 W CB -0.388 29.123 29.460 0.085 0.000 1.117 31 W HN 0.907 nan 8.180 nan 0.000 0.568 32 G N 0.409 109.403 108.800 0.323 0.000 2.238 32 G HA2 0.255 4.187 3.960 -0.047 0.000 0.234 32 G HA3 0.255 4.187 3.960 -0.047 0.000 0.234 32 G C 0.647 175.577 174.900 0.050 0.000 1.181 32 G CA 0.348 45.527 45.100 0.130 0.000 0.871 32 G HN 0.454 nan 8.290 nan 0.000 0.490 33 G N 0.919 109.683 108.800 -0.060 0.000 5.103 33 G HA2 0.478 4.410 3.960 -0.047 0.000 0.233 33 G HA3 0.478 4.410 3.960 -0.047 0.000 0.233 33 G C 0.013 174.952 174.900 0.066 0.000 0.910 33 G CA 0.213 45.349 45.100 0.060 0.000 0.763 33 G HN 1.001 nan 8.290 nan 0.000 0.290 34 K N -1.014 119.269 120.400 -0.194 0.000 2.548 34 K HA 0.822 5.114 4.320 -0.047 0.000 0.282 34 K C 0.407 176.963 176.600 -0.073 0.000 1.006 34 K CA -0.340 55.949 56.287 0.004 0.000 0.892 34 K CB 1.671 34.198 32.500 0.046 0.000 1.499 34 K HN 1.361 nan 8.250 nan 0.000 0.433 35 G N 0.052 108.913 108.800 0.103 0.000 2.681 35 G HA2 -0.128 3.804 3.960 -0.047 0.000 0.220 35 G HA3 -0.128 3.804 3.960 -0.047 0.000 0.220 35 G C -1.027 173.981 174.900 0.180 0.000 1.353 35 G CA -0.348 44.807 45.100 0.091 0.000 0.872 35 G HN 0.751 nan 8.290 nan 0.000 0.557 36 T N 3.355 117.957 114.554 0.080 0.000 2.749 36 T HA 0.581 4.903 4.350 -0.047 0.000 0.287 36 T C -2.247 172.461 174.700 0.013 0.000 0.970 36 T CA -0.599 61.504 62.100 0.004 0.000 0.980 36 T CB 1.674 70.515 68.868 -0.045 0.000 0.924 36 T HN 0.497 nan 8.240 nan 0.000 0.456 37 P HA 0.039 nan 4.420 nan 0.000 0.261 37 P C 0.807 178.008 177.300 -0.165 0.000 1.173 37 P CA -0.126 62.964 63.100 -0.016 0.000 0.760 37 P CB 0.611 32.244 31.700 -0.111 0.000 0.783 38 K N 1.992 122.197 120.400 -0.325 0.000 2.155 38 K HA -0.041 4.251 4.320 -0.047 0.000 0.203 38 K C 0.792 177.086 176.600 -0.510 0.000 1.052 38 K CA 1.549 57.476 56.287 -0.601 0.000 0.948 38 K CB -0.346 31.352 32.500 -1.336 0.000 0.728 38 K HN 0.666 nan 8.250 nan 0.000 0.448 39 D N -3.271 116.922 120.400 -0.345 0.000 2.692 39 D HA 0.252 4.863 4.640 -0.047 0.000 0.303 39 D C 0.673 176.960 176.300 -0.022 0.000 1.278 39 D CA -0.010 53.901 54.000 -0.148 0.000 0.852 39 D CB 0.341 41.079 40.800 -0.102 0.000 1.375 39 D HN -0.143 nan 8.370 nan 0.000 0.453 40 A N 0.125 122.961 122.820 0.028 0.000 1.896 40 A HA -0.220 4.072 4.320 -0.047 0.000 0.220 40 A C 1.988 179.638 177.584 0.111 0.000 1.206 40 A CA 3.220 55.293 52.037 0.059 0.000 0.647 40 A CB -1.576 17.466 19.000 0.069 0.000 0.828 40 A HN 0.672 nan 8.150 nan 0.000 0.455 41 T N -0.610 114.036 114.554 0.154 0.000 2.788 41 T HA -0.147 4.175 4.350 -0.047 0.000 0.268 41 T C 1.694 176.558 174.700 0.272 0.000 1.044 41 T CA 1.663 63.894 62.100 0.220 0.000 1.139 41 T CB -0.408 68.488 68.868 0.047 0.000 0.867 41 T HN 0.585 nan 8.240 nan 0.000 0.454 42 D N 0.666 121.217 120.400 0.253 0.000 2.178 42 D HA -0.014 4.597 4.640 -0.047 0.000 0.202 42 D C 2.324 178.754 176.300 0.216 0.000 0.974 42 D CA 0.759 54.928 54.000 0.282 0.000 0.841 42 D CB -0.036 40.847 40.800 0.138 0.000 0.953 42 D HN 0.245 nan 8.370 nan 0.000 0.478 43 R N -0.621 119.949 120.500 0.116 0.000 2.115 43 R HA -0.034 4.278 4.340 -0.047 0.000 0.230 43 R C 2.439 178.808 176.300 0.114 0.000 1.111 43 R CA 0.874 57.018 56.100 0.074 0.000 0.976 43 R CB -0.377 29.930 30.300 0.011 0.000 0.870 43 R HN 0.295 nan 8.270 nan 0.000 0.445 44 c N -0.355 118.304 118.600 0.098 0.000 2.429 44 c HA -0.122 4.420 4.570 -0.047 0.000 0.277 44 c C 2.823 176.903 174.090 -0.016 0.000 1.262 44 c CA 0.274 56.590 56.329 -0.023 0.000 1.733 44 c CB -0.745 41.693 42.510 -0.122 0.000 2.010 44 c HN 0.608 nan 8.230 nan 0.000 0.483 45 c N -0.153 118.547 118.600 0.167 0.000 2.450 45 c HA -0.052 4.490 4.570 -0.047 0.000 0.279 45 c C 2.392 176.593 174.090 0.184 0.000 1.335 45 c CA 0.511 56.983 56.329 0.237 0.000 1.749 45 c CB -1.638 41.120 42.510 0.414 0.000 1.963 45 c HN 0.681 nan 8.230 nan 0.000 0.501 46 F N 1.954 121.871 119.950 -0.055 0.000 2.113 46 F HA -0.115 4.391 4.527 -0.036 0.000 0.297 46 F C 2.198 177.865 175.800 -0.222 0.000 1.103 46 F CA 1.753 59.545 58.000 -0.347 0.000 1.248 46 F CB -0.561 38.071 39.000 -0.613 0.000 0.999 46 F HN 0.024 nan 8.300 nan 0.000 0.475 47 V N 0.621 120.436 119.914 -0.165 0.000 2.407 47 V HA -0.318 3.774 4.120 -0.047 0.000 0.248 47 V C 2.578 178.507 176.094 -0.275 0.000 1.055 47 V CA 2.278 64.425 62.300 -0.255 0.000 1.049 47 V CB -1.153 30.619 31.823 -0.084 0.000 0.662 47 V HN 0.546 nan 8.190 nan 0.000 0.455 48 H N 0.039 118.920 119.070 -0.316 0.000 2.321 48 H HA -0.188 4.345 4.556 -0.039 0.000 0.300 48 H C 2.166 177.194 175.328 -0.499 0.000 1.087 48 H CA 2.095 57.885 56.048 -0.430 0.000 1.319 48 H CB 0.107 29.620 29.762 -0.415 0.000 1.379 48 H HN 0.407 nan 8.280 nan 0.000 0.501 49 D N 0.208 120.401 120.400 -0.346 0.000 2.108 49 D HA -0.163 4.449 4.640 -0.047 0.000 0.190 49 D C 2.613 178.699 176.300 -0.356 0.000 0.995 49 D CA 1.596 55.407 54.000 -0.315 0.000 0.834 49 D CB -0.847 39.873 40.800 -0.134 0.000 0.967 49 D HN 0.348 nan 8.370 nan 0.000 0.446 50 c N 0.162 118.480 118.600 -0.469 0.000 2.385 50 c HA -0.235 4.307 4.570 -0.047 0.000 0.275 50 c C 3.092 177.019 174.090 -0.271 0.000 1.199 50 c CA 0.638 56.724 56.329 -0.405 0.000 1.782 50 c CB -1.106 41.084 42.510 -0.533 0.000 2.068 50 c HN 0.537 nan 8.230 nan 0.000 0.471 51 c N -0.538 117.883 118.600 -0.298 0.000 2.429 51 c HA -0.131 4.411 4.570 -0.047 0.000 0.277 51 c C 2.642 176.663 174.090 -0.116 0.000 1.262 51 c CA 0.930 57.126 56.329 -0.221 0.000 1.733 51 c CB -1.515 40.833 42.510 -0.270 0.000 2.010 51 c HN 0.660 nan 8.230 nan 0.000 0.483 52 Y N 1.181 121.267 120.300 -0.357 0.000 2.352 52 Y HA 0.058 4.573 4.550 -0.059 0.000 0.292 52 Y C 2.663 178.437 175.900 -0.210 0.000 1.136 52 Y CA 1.145 59.063 58.100 -0.303 0.000 1.227 52 Y CB -1.482 36.776 38.460 -0.338 0.000 0.991 52 Y HN 0.442 nan 8.280 nan 0.000 0.545 53 G N 0.088 108.861 108.800 -0.044 0.000 2.462 53 G HA2 -0.254 3.678 3.960 -0.047 0.000 0.220 53 G HA3 -0.254 3.678 3.960 -0.047 0.000 0.220 53 G C 1.394 176.251 174.900 -0.072 0.000 1.121 53 G CA 0.793 45.850 45.100 -0.071 0.000 0.758 53 G HN 0.328 nan 8.290 nan 0.000 0.559 54 N N 0.271 118.924 118.700 -0.077 0.000 2.461 54 N HA 0.068 4.780 4.740 -0.047 0.000 0.188 54 N C 0.415 175.885 175.510 -0.067 0.000 1.134 54 N CA 0.327 53.335 53.050 -0.071 0.000 0.878 54 N CB 0.313 38.755 38.487 -0.075 0.000 0.972 54 N HN 0.311 nan 8.380 nan 0.000 0.456 55 L N 1.348 122.527 121.223 -0.074 0.000 2.839 55 L HA 0.362 4.674 4.340 -0.047 0.000 0.259 55 L C -2.208 174.609 176.870 -0.088 0.000 1.369 55 L CA -1.485 53.304 54.840 -0.085 0.000 0.845 55 L CB 0.876 42.869 42.059 -0.109 0.000 1.181 55 L HN -0.204 nan 8.230 nan 0.000 0.529 68 P HA -0.196 nan 4.420 nan 0.000 0.216 68 P C 1.019 178.184 177.300 -0.226 0.000 1.150 68 P CA 1.311 64.112 63.100 -0.498 0.000 0.843 68 P CB 0.428 31.275 31.700 -1.421 0.000 0.787 69 K N -0.487 119.826 120.400 -0.145 0.000 2.057 69 K HA -0.073 4.219 4.320 -0.047 0.000 0.207 69 K C 2.187 178.789 176.600 0.003 0.000 1.049 69 K CA 1.991 58.271 56.287 -0.012 0.000 0.931 69 K CB -0.501 32.003 32.500 0.006 0.000 0.714 69 K HN 0.229 nan 8.250 nan 0.000 0.440 70 S N -0.730 114.956 115.700 -0.023 0.000 2.506 70 S HA 0.063 4.505 4.470 -0.047 0.000 0.219 70 S C 0.404 174.995 174.600 -0.015 0.000 1.031 70 S CA -0.391 57.802 58.200 -0.011 0.000 0.911 70 S CB 0.092 63.286 63.200 -0.011 0.000 0.812 70 S HN 0.069 nan 8.310 nan 0.000 0.497 71 D N 2.754 123.142 120.400 -0.021 0.000 2.371 71 D HA 0.199 4.811 4.640 -0.047 0.000 0.256 71 D C -0.210 176.101 176.300 0.017 0.000 1.193 71 D CA 0.114 54.113 54.000 -0.001 0.000 0.881 71 D CB 0.521 41.319 40.800 -0.003 0.000 1.143 71 D HN 0.269 nan 8.370 nan 0.000 0.473 72 R N 2.981 123.479 120.500 -0.004 0.000 2.459 72 R HA 0.373 4.685 4.340 -0.047 0.000 0.281 72 R C -0.452 175.860 176.300 0.021 0.000 1.050 72 R CA -0.637 55.423 56.100 -0.067 0.000 1.055 72 R CB 0.999 31.259 30.300 -0.067 0.000 1.045 72 R HN 0.478 nan 8.270 nan 0.000 0.495 73 Y N -1.239 119.102 120.300 0.067 0.000 2.634 73 Y HA 0.608 5.136 4.550 -0.038 0.000 0.340 73 Y C -0.845 175.125 175.900 0.117 0.000 1.058 73 Y CA -1.517 56.628 58.100 0.075 0.000 1.081 73 Y CB 1.037 39.539 38.460 0.071 0.000 1.295 73 Y HN 0.085 nan 8.280 nan 0.000 0.487 74 K N 1.270 121.887 120.400 0.362 0.000 2.259 74 K HA 0.462 4.754 4.320 -0.047 0.000 0.249 74 K C -1.634 175.206 176.600 0.400 0.000 0.942 74 K CA -0.723 55.715 56.287 0.252 0.000 0.816 74 K CB 2.270 34.836 32.500 0.110 0.000 1.155 74 K HN 0.967 nan 8.250 nan 0.000 0.428 75 Y N -1.389 119.020 120.300 0.181 0.000 2.581 75 Y HA 0.577 5.100 4.550 -0.045 0.000 0.337 75 Y C -1.231 174.726 175.900 0.094 0.000 1.108 75 Y CA -1.249 56.943 58.100 0.153 0.000 1.033 75 Y CB 1.396 39.990 38.460 0.223 0.000 1.318 75 Y HN 0.547 nan 8.280 nan 0.000 0.459 76 K N 1.582 122.045 120.400 0.105 0.000 2.444 76 K HA 0.707 4.999 4.320 -0.047 0.000 0.252 76 K C -1.230 175.439 176.600 0.115 0.000 0.993 76 K CA -1.317 54.963 56.287 -0.012 0.000 0.847 76 K CB 2.140 34.637 32.500 -0.005 0.000 1.340 76 K HN 0.568 nan 8.250 nan 0.000 0.446 77 R N 1.216 121.752 120.500 0.060 0.000 2.294 77 R HA 0.329 4.641 4.340 -0.047 0.000 0.319 77 R C -0.976 175.355 176.300 0.051 0.000 0.984 77 R CA -0.815 55.337 56.100 0.087 0.000 0.861 77 R CB 1.581 31.925 30.300 0.073 0.000 1.104 77 R HN 0.472 nan 8.270 nan 0.000 0.451 78 V N 4.887 124.833 119.914 0.053 0.000 2.225 78 V HA 0.097 4.189 4.120 -0.047 0.000 0.264 78 V C -0.249 175.864 176.094 0.031 0.000 1.067 78 V CA -0.626 61.694 62.300 0.035 0.000 0.903 78 V CB 0.025 31.868 31.823 0.033 0.000 1.136 78 V HN 0.802 nan 8.190 nan 0.000 0.456 79 N N 3.658 122.374 118.700 0.027 0.000 2.746 79 N HA -0.185 4.527 4.740 -0.047 0.000 0.250 79 N C 1.122 176.649 175.510 0.028 0.000 1.055 79 N CA 1.672 54.736 53.050 0.023 0.000 0.699 79 N CB -1.087 37.410 38.487 0.018 0.000 0.919 79 N HN 1.121 nan 8.380 nan 0.000 0.548 80 G N -1.629 107.193 108.800 0.037 0.000 2.454 80 G HA2 -0.203 3.729 3.960 -0.047 0.000 0.225 80 G HA3 -0.203 3.729 3.960 -0.047 0.000 0.225 80 G C 0.397 175.327 174.900 0.049 0.000 1.138 80 G CA 0.541 45.666 45.100 0.041 0.000 0.667 80 G HN 1.450 nan 8.290 nan 0.000 0.512 81 A N 1.020 123.866 122.820 0.043 0.000 2.520 81 A HA 0.569 4.861 4.320 -0.047 0.000 0.245 81 A C 0.579 178.204 177.584 0.069 0.000 1.072 81 A CA 0.307 52.370 52.037 0.042 0.000 0.761 81 A CB -0.048 18.970 19.000 0.030 0.000 1.004 81 A HN 0.862 nan 8.150 nan 0.000 0.499 82 I N 2.770 123.381 120.570 0.067 0.000 2.416 82 I HA 0.232 4.374 4.170 -0.047 0.000 0.288 82 I C -0.502 175.670 176.117 0.090 0.000 1.051 82 I CA -0.109 61.255 61.300 0.108 0.000 1.375 82 I CB 1.190 39.210 38.000 0.033 0.000 1.407 82 I HN 0.279 nan 8.210 nan 0.000 0.516 83 V N 6.202 126.203 119.914 0.144 0.000 2.380 83 V HA 0.184 4.275 4.120 -0.047 0.000 0.286 83 V C -0.124 176.052 176.094 0.136 0.000 1.015 83 V CA -0.726 61.635 62.300 0.100 0.000 0.834 83 V CB 1.279 33.148 31.823 0.077 0.000 1.009 83 V HN 0.822 nan 8.190 nan 0.000 0.428 84 c N 4.702 123.349 118.600 0.078 0.000 2.651 84 c HA 0.218 4.760 4.570 -0.047 0.000 0.410 84 c C 1.016 175.151 174.090 0.075 0.000 1.372 84 c CA -0.333 56.040 56.329 0.073 0.000 1.707 84 c CB -1.066 41.416 42.510 -0.047 0.000 2.501 84 c HN 0.803 nan 8.230 nan 0.000 0.598 85 E N 1.706 121.978 120.200 0.119 0.000 2.319 85 E HA 0.215 4.537 4.350 -0.047 0.000 0.268 85 E C 0.110 176.749 176.600 0.065 0.000 1.050 85 E CA -0.473 55.977 56.400 0.084 0.000 0.878 85 E CB 1.020 30.773 29.700 0.089 0.000 1.066 85 E HN 0.551 nan 8.360 nan 0.000 0.406 89 T N -1.488 113.080 114.554 0.022 0.000 2.754 89 T HA 0.430 4.752 4.350 -0.047 0.000 0.286 89 T C 1.821 176.519 174.700 -0.003 0.000 0.997 89 T CA 1.146 63.250 62.100 0.007 0.000 0.982 89 T CB 1.273 70.144 68.868 0.005 0.000 1.027 89 T HN 1.412 nan 8.240 nan 0.000 0.529 90 S N -0.777 114.915 115.700 -0.013 0.000 2.370 90 S HA -0.148 4.294 4.470 -0.047 0.000 0.226 90 S C 2.149 176.728 174.600 -0.035 0.000 1.033 90 S CA 1.412 59.598 58.200 -0.024 0.000 1.011 90 S CB -1.150 62.035 63.200 -0.025 0.000 0.852 90 S HN 0.773 nan 8.310 nan 0.000 0.457 91 c N 1.331 119.911 118.600 -0.033 0.000 2.429 91 c HA 0.043 4.585 4.570 -0.047 0.000 0.277 91 c C 2.662 176.726 174.090 -0.043 0.000 1.262 91 c CA 0.995 57.296 56.329 -0.047 0.000 1.733 91 c CB -1.443 41.039 42.510 -0.046 0.000 2.010 91 c HN 0.707 nan 8.230 nan 0.000 0.483 92 E N 0.760 120.957 120.200 -0.006 0.000 2.110 92 E HA -0.159 4.163 4.350 -0.047 0.000 0.193 92 E C 1.820 178.389 176.600 -0.051 0.000 0.988 92 E CA 1.015 57.438 56.400 0.038 0.000 0.804 92 E CB -0.134 29.626 29.700 0.100 0.000 0.745 92 E HN 0.600 nan 8.360 nan 0.000 0.458 93 N N 0.815 119.481 118.700 -0.056 0.000 2.106 93 N HA -0.116 4.596 4.740 -0.047 0.000 0.188 93 N C 1.682 177.107 175.510 -0.142 0.000 1.029 93 N CA 1.068 54.063 53.050 -0.092 0.000 0.848 93 N CB -0.183 38.271 38.487 -0.054 0.000 1.007 93 N HN 0.134 nan 8.380 nan 0.000 0.423 94 R N 0.397 120.829 120.500 -0.114 0.000 2.115 94 R HA 0.119 4.431 4.340 -0.047 0.000 0.230 94 R C 2.230 178.444 176.300 -0.143 0.000 1.111 94 R CA 0.654 56.685 56.100 -0.116 0.000 0.976 94 R CB -0.260 29.987 30.300 -0.089 0.000 0.870 94 R HN 0.236 nan 8.270 nan 0.000 0.445 95 I N 0.120 120.593 120.570 -0.162 0.000 2.202 95 I HA -0.351 3.790 4.170 -0.047 0.000 0.242 95 I C 2.719 178.662 176.117 -0.291 0.000 1.091 95 I CA 0.978 62.186 61.300 -0.153 0.000 1.368 95 I CB -0.412 37.534 38.000 -0.091 0.000 1.058 95 I HN 0.306 nan 8.210 nan 0.000 0.410 96 c N 1.261 119.473 118.600 -0.646 0.000 2.413 96 c HA -0.178 4.364 4.570 -0.047 0.000 0.276 96 c C 2.860 176.698 174.090 -0.419 0.000 1.236 96 c CA 1.273 57.014 56.329 -0.980 0.000 1.735 96 c CB -0.963 40.929 42.510 -1.029 0.000 2.031 96 c HN 0.448 nan 8.230 nan 0.000 0.474 97 E N -0.136 119.903 120.200 -0.268 0.000 2.118 97 E HA -0.177 4.144 4.350 -0.047 0.000 0.195 97 E C 2.280 178.797 176.600 -0.138 0.000 0.992 97 E CA 1.568 57.868 56.400 -0.166 0.000 0.804 97 E CB -0.789 28.836 29.700 -0.125 0.000 0.741 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.175 119.697 118.600 -0.130 0.000 2.429 98 c HA -0.126 4.416 4.570 -0.047 0.000 0.277 98 c C 2.238 176.293 174.090 -0.059 0.000 1.262 98 c CA 0.703 56.964 56.329 -0.113 0.000 1.733 98 c CB -0.736 41.707 42.510 -0.112 0.000 2.010 98 c HN 0.390 nan 8.230 nan 0.000 0.483 99 D N 0.409 120.765 120.400 -0.074 0.000 2.149 99 D HA -0.103 4.509 4.640 -0.047 0.000 0.201 99 D C 2.167 178.486 176.300 0.032 0.000 0.972 99 D CA 0.891 54.844 54.000 -0.078 0.000 0.835 99 D CB -0.478 40.320 40.800 -0.005 0.000 0.966 99 D HN 0.525 nan 8.370 nan 0.000 0.476 100 K N 0.846 121.203 120.400 -0.071 0.000 2.026 100 K HA -0.123 4.169 4.320 -0.047 0.000 0.208 100 K C 1.987 178.537 176.600 -0.083 0.000 1.048 100 K CA 1.358 57.593 56.287 -0.087 0.000 0.929 100 K CB -0.049 32.382 32.500 -0.114 0.000 0.713 100 K HN 0.023 nan 8.250 nan 0.000 0.439 101 A N 1.083 123.846 122.820 -0.094 0.000 1.902 101 A HA -0.108 4.184 4.320 -0.047 0.000 0.217 101 A C 2.344 179.821 177.584 -0.178 0.000 1.181 101 A CA 1.934 53.903 52.037 -0.112 0.000 0.623 101 A CB -0.815 18.122 19.000 -0.105 0.000 0.818 101 A HN 0.514 nan 8.150 nan 0.000 0.443 102 A N -0.184 122.506 122.820 -0.217 0.000 1.902 102 A HA 0.170 4.462 4.320 -0.047 0.000 0.217 102 A C 2.512 179.681 177.584 -0.691 0.000 1.181 102 A CA 2.085 53.816 52.037 -0.510 0.000 0.623 102 A CB -1.023 17.635 19.000 -0.571 0.000 0.818 102 A HN 1.053 nan 8.150 nan 0.000 0.443 103 A N -0.068 122.578 122.820 -0.290 0.000 1.877 103 A HA -0.104 4.188 4.320 -0.047 0.000 0.216 103 A C 2.138 179.657 177.584 -0.107 0.000 1.186 103 A CA 1.596 53.538 52.037 -0.158 0.000 0.620 103 A CB -0.612 18.350 19.000 -0.063 0.000 0.822 103 A HN 0.490 nan 8.150 nan 0.000 0.443 104 I N -1.018 119.486 120.570 -0.110 0.000 2.226 104 I HA -0.287 3.854 4.170 -0.047 0.000 0.245 104 I C 2.681 178.760 176.117 -0.065 0.000 1.100 104 I CA 1.212 62.474 61.300 -0.064 0.000 1.374 104 I CB -0.345 37.619 38.000 -0.059 0.000 1.057 104 I HN 0.557 nan 8.210 nan 0.000 0.413 105 c N 0.716 119.231 118.600 -0.142 0.000 2.413 105 c HA -0.216 4.326 4.570 -0.047 0.000 0.277 105 c C 2.790 176.874 174.090 -0.011 0.000 1.265 105 c CA 0.693 56.952 56.329 -0.118 0.000 1.752 105 c CB -1.098 41.281 42.510 -0.219 0.000 1.998 105 c HN 0.420 nan 8.230 nan 0.000 0.489 106 F N 1.374 121.257 119.950 -0.112 0.000 2.134 106 F HA -0.010 4.492 4.527 -0.041 0.000 0.299 106 F C 2.539 178.305 175.800 -0.056 0.000 1.097 106 F CA 1.874 59.790 58.000 -0.140 0.000 1.264 106 F CB -1.238 37.536 39.000 -0.377 0.000 1.001 106 F HN 0.190 nan 8.300 nan 0.000 0.479 107 R N 0.818 121.401 120.500 0.139 0.000 2.081 107 R HA -0.180 4.131 4.340 -0.047 0.000 0.235 107 R C 2.104 178.445 176.300 0.068 0.000 1.131 107 R CA 1.701 57.847 56.100 0.076 0.000 0.960 107 R CB -0.884 29.439 30.300 0.038 0.000 0.856 107 R HN 0.387 nan 8.270 nan 0.000 0.436 108 Q N -0.451 119.383 119.800 0.057 0.000 2.291 108 Q HA -0.047 4.265 4.340 -0.047 0.000 0.205 108 Q C 0.213 176.253 176.000 0.067 0.000 0.970 108 Q CA 1.336 57.167 55.803 0.047 0.000 0.876 108 Q CB 0.166 28.920 28.738 0.026 0.000 0.935 108 Q HN 0.376 nan 8.270 nan 0.000 0.455 109 N N -0.311 118.451 118.700 0.102 0.000 2.235 109 N HA 0.090 4.802 4.740 -0.047 0.000 0.231 109 N C 0.825 176.426 175.510 0.151 0.000 1.177 109 N CA -0.022 53.101 53.050 0.122 0.000 0.874 109 N CB 0.548 39.118 38.487 0.139 0.000 1.097 109 N HN 0.268 nan 8.380 nan 0.000 0.518 110 L N 1.431 122.732 121.223 0.129 0.000 2.127 110 L HA -0.195 4.117 4.340 -0.047 0.000 0.211 110 L C 2.154 179.097 176.870 0.123 0.000 1.089 110 L CA 1.110 56.021 54.840 0.118 0.000 0.757 110 L CB -0.206 41.886 42.059 0.055 0.000 0.899 110 L HN 0.270 nan 8.230 nan 0.000 0.434 111 N N -0.655 118.104 118.700 0.098 0.000 2.289 111 N HA -0.183 4.529 4.740 -0.047 0.000 0.184 111 N C 1.368 176.945 175.510 0.112 0.000 1.016 111 N CA 1.902 55.005 53.050 0.088 0.000 0.872 111 N CB -0.816 37.710 38.487 0.065 0.000 0.973 111 N HN 0.386 nan 8.380 nan 0.000 0.433 112 T N -4.681 109.955 114.554 0.137 0.000 3.092 112 T HA 0.087 4.409 4.350 -0.047 0.000 0.258 112 T C 0.230 175.048 174.700 0.197 0.000 1.031 112 T CA -0.783 61.404 62.100 0.144 0.000 0.925 112 T CB -0.898 68.043 68.868 0.121 0.000 1.036 112 T HN 0.203 nan 8.240 nan 0.000 0.544 113 Y N 3.256 123.612 120.300 0.093 0.000 2.729 113 Y HA 0.332 4.853 4.550 -0.048 0.000 0.331 113 Y C -0.391 175.606 175.900 0.161 0.000 1.208 113 Y CA 0.003 58.166 58.100 0.104 0.000 1.521 113 Y CB 0.188 38.636 38.460 -0.020 0.000 1.233 113 Y HN 0.135 nan 8.280 nan 0.000 0.539 114 S N 6.721 122.392 115.700 -0.047 0.000 2.478 114 S HA 0.266 4.708 4.470 -0.047 0.000 0.312 114 S C 0.493 175.011 174.600 -0.136 0.000 1.094 114 S CA -1.104 57.086 58.200 -0.017 0.000 1.081 114 S CB 1.722 64.922 63.200 -0.001 0.000 1.007 114 S HN 0.738 nan 8.310 nan 0.000 0.475 115 K N 1.713 122.097 120.400 -0.027 0.000 2.442 115 K HA -0.061 4.231 4.320 -0.047 0.000 0.198 115 K C 1.890 178.424 176.600 -0.110 0.000 1.042 115 K CA 0.540 56.822 56.287 -0.008 0.000 0.958 115 K CB 0.020 32.554 32.500 0.057 0.000 0.766 115 K HN 0.507 nan 8.250 nan 0.000 0.474 116 K N 0.409 120.679 120.400 -0.216 0.000 2.147 116 K HA -0.147 4.145 4.320 -0.047 0.000 0.205 116 K C 0.600 176.981 176.600 -0.364 0.000 1.049 116 K CA 1.260 57.348 56.287 -0.332 0.000 0.936 116 K CB 0.078 32.264 32.500 -0.523 0.000 0.722 116 K HN 0.098 nan 8.250 nan 0.000 0.446 117 Y N 0.249 120.363 120.300 -0.311 0.000 2.583 117 Y HA 0.267 4.790 4.550 -0.045 0.000 0.294 117 Y C 0.149 175.678 175.900 -0.619 0.000 1.170 117 Y CA -0.171 57.598 58.100 -0.553 0.000 1.265 117 Y CB 0.021 37.861 38.460 -1.033 0.000 1.119 117 Y HN 0.003 nan 8.280 nan 0.000 0.522 118 M N 0.047 119.541 119.600 -0.176 0.000 2.264 118 M HA 0.275 4.727 4.480 -0.047 0.000 0.352 118 M C 0.236 176.558 176.300 0.037 0.000 1.173 118 M CA -0.123 55.151 55.300 -0.044 0.000 1.075 118 M CB 0.721 33.339 32.600 0.030 0.000 1.621 118 M HN 0.277 nan 8.290 nan 0.000 0.457 119 L N 3.292 124.557 121.223 0.071 0.000 3.843 119 L HA -0.288 4.024 4.340 -0.047 0.000 0.411 119 L C -0.810 176.109 176.870 0.080 0.000 1.205 119 L CA 0.033 54.915 54.840 0.069 0.000 0.945 119 L CB -2.053 40.028 42.059 0.038 0.000 1.929 119 L HN 0.653 nan 8.230 nan 0.000 0.934 120 Y N 2.166 122.442 120.300 -0.040 0.000 2.620 120 Y HA 0.189 4.711 4.550 -0.046 0.000 0.330 120 Y C -1.232 174.658 175.900 -0.017 0.000 1.186 120 Y CA -1.386 56.689 58.100 -0.042 0.000 1.467 120 Y CB 0.519 38.940 38.460 -0.065 0.000 1.262 120 Y HN -0.019 nan 8.280 nan 0.000 0.550 121 P HA -0.020 nan 4.420 nan 0.000 0.267 121 P C -0.225 177.011 177.300 -0.105 0.000 1.205 121 P CA -0.103 62.906 63.100 -0.151 0.000 0.765 121 P CB 0.517 32.182 31.700 -0.057 0.000 0.828 125 L N 1.225 121.995 121.223 -0.754 0.000 2.607 125 L HA 0.315 4.627 4.340 -0.047 0.000 0.228 125 L C 0.056 176.867 176.870 -0.098 0.000 1.123 125 L CA 0.021 54.501 54.840 -0.599 0.000 0.890 125 L CB 0.496 42.086 42.059 -0.781 0.000 1.103 125 L HN 0.289 nan 8.230 nan 0.000 0.468 126 c N 1.532 120.110 118.600 -0.036 0.000 2.158 126 c HA 0.318 4.860 4.570 -0.047 0.000 0.350 126 c C 0.683 174.776 174.090 0.005 0.000 1.064 126 c CA -0.627 55.714 56.329 0.020 0.000 1.507 126 c CB -1.078 41.433 42.510 0.001 0.000 1.934 126 c HN 0.202 nan 8.230 nan 0.000 0.479 127 K N 1.573 121.977 120.400 0.007 0.000 2.259 127 K HA 0.760 5.052 4.320 -0.047 0.000 0.249 127 K C 0.424 177.037 176.600 0.023 0.000 0.942 127 K CA 0.617 56.913 56.287 0.014 0.000 0.816 127 K CB 1.557 34.059 32.500 0.003 0.000 1.155 127 K HN 0.884 nan 8.250 nan 0.000 0.428 128 G N 1.421 110.239 108.800 0.031 0.000 2.526 128 G HA2 -0.062 3.870 3.960 -0.047 0.000 0.250 128 G HA3 -0.062 3.870 3.960 -0.047 0.000 0.250 128 G C -1.464 173.465 174.900 0.049 0.000 1.289 128 G CA -0.773 44.345 45.100 0.030 0.000 0.947 128 G HN 0.476 nan 8.290 nan 0.000 0.517 129 E N -1.320 118.904 120.200 0.040 0.000 2.372 129 E HA 0.727 5.049 4.350 -0.047 0.000 0.279 129 E C -1.533 175.088 176.600 0.035 0.000 0.946 129 E CA -0.686 55.752 56.400 0.063 0.000 0.769 129 E CB 2.113 31.853 29.700 0.066 0.000 1.230 129 E HN 1.105 nan 8.360 nan 0.000 0.442 130 L N 1.684 122.947 121.223 0.068 0.000 2.493 130 L HA 0.475 4.787 4.340 -0.047 0.000 0.265 130 L C -0.927 176.060 176.870 0.195 0.000 0.954 130 L CA -0.333 54.527 54.840 0.032 0.000 0.844 130 L CB 1.648 43.558 42.059 -0.248 0.000 1.302 130 L HN 0.392 nan 8.230 nan 0.000 0.405 133 c N 0.000 118.644 118.600 0.073 0.000 2.653 133 c HA 0.000 4.542 4.570 -0.047 0.000 0.325 133 c CA 0.000 56.301 56.329 -0.046 0.000 1.963 133 c CB 0.000 42.407 42.510 -0.171 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568