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 3abm_1_V DATA FIRST_RESID 3 DATA SEQUENCE ALAKPQMRGL LARRLRFHIV GAFMVSLGFA TFYKFAVAEK RKKAYADFYR DATA SEQUENCE NYDSMKDFEE MRKAGIFQSA K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.582 177.584 -0.003 0.000 0.000 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 3 A CB 0.000 18.998 19.000 -0.002 0.000 0.000 4 L N 2.267 123.487 121.223 -0.004 0.000 2.305 4 L HA 0.599 4.939 4.340 0.000 0.000 0.281 4 L C 1.046 177.913 176.870 -0.004 0.000 1.085 4 L CA -0.275 54.563 54.840 -0.004 0.000 0.813 4 L CB 1.501 43.557 42.059 -0.004 0.000 1.157 4 L HN 0.940 nan 8.230 nan 0.000 0.436 5 A N 3.885 126.702 122.820 -0.005 0.000 2.386 5 A HA 0.202 4.522 4.320 0.000 0.000 0.248 5 A C 0.091 177.672 177.584 -0.005 0.000 1.082 5 A CA -0.401 51.633 52.037 -0.005 0.000 0.789 5 A CB 0.305 19.302 19.000 -0.005 0.000 1.025 5 A HN 0.744 nan 8.150 nan 0.000 0.490 6 K N 2.326 122.723 120.400 -0.005 0.000 2.379 6 K HA 0.258 4.578 4.320 0.000 0.000 0.284 6 K C -1.969 174.627 176.600 -0.007 0.000 1.044 6 K CA -0.991 55.292 56.287 -0.005 0.000 0.974 6 K CB 0.268 32.765 32.500 -0.005 0.000 0.962 6 K HN 0.627 nan 8.250 nan 0.000 0.474 7 P HA 0.097 nan 4.420 nan 0.000 0.280 7 P C -1.013 176.282 177.300 -0.009 0.000 1.272 7 P CA -0.667 62.428 63.100 -0.010 0.000 0.819 7 P CB 0.809 32.502 31.700 -0.011 0.000 1.122 8 Q N 0.714 120.507 119.800 -0.011 0.000 2.311 8 Q HA 0.144 4.484 4.340 0.000 0.000 0.272 8 Q C 0.376 176.370 176.000 -0.009 0.000 1.012 8 Q CA 0.652 56.449 55.803 -0.010 0.000 0.891 8 Q CB 1.014 29.745 28.738 -0.011 0.000 1.201 8 Q HN 0.474 nan 8.270 nan 0.000 0.391 9 M N 2.557 122.153 119.600 -0.007 0.000 2.300 9 M HA 0.190 4.670 4.480 0.000 0.000 0.313 9 M C -0.175 176.123 176.300 -0.004 0.000 0.988 9 M CA 0.257 55.553 55.300 -0.006 0.000 1.012 9 M CB 0.851 33.448 32.600 -0.005 0.000 1.586 9 M HN 0.219 nan 8.290 nan 0.000 0.562 10 R N -0.000 120.498 120.500 -0.003 0.000 2.637 10 R HA 0.637 4.977 4.340 0.000 0.000 0.291 10 R C 0.670 176.970 176.300 0.001 0.000 0.963 10 R CA -0.406 55.694 56.100 -0.001 0.000 0.901 10 R CB 1.137 31.437 30.300 -0.001 0.000 1.160 10 R HN 0.224 nan 8.270 nan 0.000 0.457 11 G N 1.731 110.533 108.800 0.003 0.000 2.249 11 G HA2 -0.272 3.688 3.960 0.000 0.000 0.273 11 G HA3 -0.272 3.688 3.960 0.000 0.000 0.273 11 G C 0.565 175.470 174.900 0.008 0.000 1.036 11 G CA 0.335 45.439 45.100 0.007 0.000 0.824 11 G HN 0.595 nan 8.290 nan 0.000 0.504 12 L N -1.356 119.870 121.223 0.005 0.000 2.083 12 L HA -0.052 4.288 4.340 0.000 0.000 0.209 12 L C 2.831 179.710 176.870 0.015 0.000 1.083 12 L CA 1.545 56.388 54.840 0.004 0.000 0.752 12 L CB -0.424 41.634 42.059 -0.001 0.000 0.899 12 L HN 0.414 nan 8.230 nan 0.000 0.433 13 L N 0.154 121.386 121.223 0.016 0.000 2.005 13 L HA -0.097 4.243 4.340 0.000 0.000 0.207 13 L C 2.676 179.568 176.870 0.037 0.000 1.072 13 L CA 1.968 56.823 54.840 0.024 0.000 0.744 13 L CB -0.688 41.380 42.059 0.015 0.000 0.895 13 L HN 0.127 nan 8.230 nan 0.000 0.433 14 A N -0.311 122.527 122.820 0.031 0.000 1.940 14 A HA -0.278 4.042 4.320 0.000 0.000 0.219 14 A C 2.546 180.161 177.584 0.052 0.000 1.176 14 A CA 1.997 54.056 52.037 0.036 0.000 0.631 14 A CB -0.713 18.301 19.000 0.024 0.000 0.814 14 A HN 0.547 nan 8.150 nan 0.000 0.446 15 R N -0.590 119.937 120.500 0.045 0.000 2.073 15 R HA -0.089 4.251 4.340 0.000 0.000 0.229 15 R C 2.413 178.772 176.300 0.099 0.000 1.120 15 R CA 1.346 57.479 56.100 0.055 0.000 0.967 15 R CB -0.329 29.985 30.300 0.023 0.000 0.862 15 R HN 0.527 nan 8.270 nan 0.000 0.436 16 R N 0.484 121.045 120.500 0.102 0.000 2.091 16 R HA -0.177 4.163 4.340 0.000 0.000 0.238 16 R C 2.277 178.760 176.300 0.305 0.000 1.136 16 R CA 1.687 57.906 56.100 0.198 0.000 0.959 16 R CB -0.350 30.032 30.300 0.137 0.000 0.856 16 R HN 0.294 nan 8.270 nan 0.000 0.437 17 L N 1.050 122.381 121.223 0.179 0.000 2.056 17 L HA -0.117 4.223 4.340 0.000 0.000 0.207 17 L C 2.323 179.289 176.870 0.159 0.000 1.078 17 L CA 1.674 56.607 54.840 0.155 0.000 0.749 17 L CB -0.345 41.764 42.059 0.084 0.000 0.901 17 L HN 0.082 nan 8.230 nan 0.000 0.433 18 R N -1.435 119.144 120.500 0.132 0.000 2.081 18 R HA -0.202 4.138 4.340 0.000 0.000 0.235 18 R C 2.311 178.681 176.300 0.117 0.000 1.131 18 R CA 1.957 58.117 56.100 0.100 0.000 0.960 18 R CB -0.719 29.626 30.300 0.076 0.000 0.856 18 R HN 0.404 nan 8.270 nan 0.000 0.436 19 F N 0.842 120.785 119.950 -0.011 0.000 2.046 19 F HA -0.276 4.251 4.527 0.000 0.000 0.297 19 F C 2.119 177.838 175.800 -0.135 0.000 1.123 19 F CA 2.009 59.951 58.000 -0.096 0.000 1.199 19 F CB -0.193 38.711 39.000 -0.160 0.000 0.972 19 F HN 0.103 nan 8.300 nan 0.000 0.474 20 H N -0.546 118.606 119.070 0.138 0.000 2.389 20 H HA -0.118 4.438 4.556 0.000 0.000 0.299 20 H C 2.255 177.573 175.328 -0.017 0.000 1.081 20 H CA 1.502 57.562 56.048 0.020 0.000 1.345 20 H CB -0.143 29.683 29.762 0.107 0.000 1.393 20 H HN 0.179 nan 8.280 nan 0.000 0.520 21 I N 0.184 120.822 120.570 0.113 0.000 2.163 21 I HA -0.233 3.938 4.170 0.000 0.000 0.243 21 I C 2.247 178.386 176.117 0.037 0.000 1.085 21 I CA 1.004 62.345 61.300 0.067 0.000 1.347 21 I CB -0.906 37.126 38.000 0.054 0.000 1.044 21 I HN 0.143 nan 8.210 nan 0.000 0.408 22 V N 1.140 121.037 119.914 -0.028 0.000 2.295 22 V HA -0.219 3.901 4.120 0.000 0.000 0.246 22 V C 2.694 178.773 176.094 -0.026 0.000 1.049 22 V CA 2.033 64.303 62.300 -0.049 0.000 1.024 22 V CB -1.555 30.202 31.823 -0.110 0.000 0.648 22 V HN 0.518 nan 8.190 nan 0.000 0.447 23 G N -0.283 108.408 108.800 -0.182 0.000 2.476 23 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 23 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 23 G C 1.785 176.672 174.900 -0.021 0.000 1.164 23 G CA 1.258 46.257 45.100 -0.169 0.000 0.768 23 G HN 0.631 nan 8.290 nan 0.000 0.560 24 A N 0.443 123.279 122.820 0.026 0.000 1.908 24 A HA 0.014 4.334 4.320 0.000 0.000 0.218 24 A C 2.194 179.824 177.584 0.077 0.000 1.181 24 A CA 1.729 53.794 52.037 0.048 0.000 0.627 24 A CB -0.602 18.435 19.000 0.060 0.000 0.818 24 A HN 0.512 nan 8.150 nan 0.000 0.445 25 F N -0.200 119.733 119.950 -0.029 0.000 2.069 25 F HA -0.236 4.291 4.527 0.000 0.000 0.298 25 F C 2.130 177.923 175.800 -0.011 0.000 1.113 25 F CA 2.353 60.343 58.000 -0.016 0.000 1.214 25 F CB -0.317 38.671 39.000 -0.020 0.000 0.978 25 F HN 0.178 nan 8.300 nan 0.000 0.474 26 M N 0.732 120.409 119.600 0.128 0.000 2.226 26 M HA -0.250 4.230 4.480 0.000 0.000 0.257 26 M C 2.171 178.413 176.300 -0.097 0.000 1.070 26 M CA 1.928 57.223 55.300 -0.009 0.000 1.087 26 M CB -1.317 31.304 32.600 0.034 0.000 1.278 26 M HN 0.108 nan 8.290 nan 0.000 0.426 27 V N -0.901 118.984 119.914 -0.048 0.000 2.469 27 V HA -0.289 3.831 4.120 0.000 0.000 0.251 27 V C 2.371 178.456 176.094 -0.015 0.000 1.064 27 V CA 1.919 64.203 62.300 -0.027 0.000 1.066 27 V CB -0.897 30.913 31.823 -0.022 0.000 0.667 27 V HN 0.479 nan 8.190 nan 0.000 0.461 28 S N -0.257 115.397 115.700 -0.078 0.000 2.356 28 S HA -0.149 4.321 4.470 0.000 0.000 0.223 28 S C 1.852 176.417 174.600 -0.059 0.000 1.032 28 S CA 1.351 59.511 58.200 -0.066 0.000 1.005 28 S CB -0.303 62.812 63.200 -0.143 0.000 0.867 28 S HN 0.356 nan 8.310 nan 0.000 0.449 29 L N 1.548 122.634 121.223 -0.229 0.000 2.017 29 L HA -0.008 4.332 4.340 0.000 0.000 0.208 29 L C 2.609 179.452 176.870 -0.045 0.000 1.073 29 L CA 1.942 56.665 54.840 -0.195 0.000 0.745 29 L CB -1.621 40.250 42.059 -0.313 0.000 0.894 29 L HN 0.387 nan 8.230 nan 0.000 0.432 30 G N -1.762 107.029 108.800 -0.014 0.000 2.442 30 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 30 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 30 G C 1.688 176.666 174.900 0.130 0.000 1.141 30 G CA 0.897 46.024 45.100 0.046 0.000 0.763 30 G HN 0.384 nan 8.290 nan 0.000 0.554 31 F N 2.080 122.043 119.950 0.021 0.000 2.084 31 F HA 0.141 4.668 4.527 0.000 0.000 0.296 31 F C 2.882 178.793 175.800 0.186 0.000 1.111 31 F CA 1.469 59.528 58.000 0.099 0.000 1.224 31 F CB -0.287 38.729 39.000 0.026 0.000 0.991 31 F HN 0.236 nan 8.300 nan 0.000 0.471 32 A N -0.016 122.839 122.820 0.057 0.000 1.869 32 A HA -0.299 4.021 4.320 0.000 0.000 0.218 32 A C 2.185 179.758 177.584 -0.018 0.000 1.203 32 A CA 2.822 54.845 52.037 -0.024 0.000 0.638 32 A CB -1.636 17.368 19.000 0.007 0.000 0.831 32 A HN 0.478 nan 8.150 nan 0.000 0.450 33 T N -1.004 113.561 114.554 0.019 0.000 2.597 33 T HA -0.234 4.116 4.350 0.000 0.000 0.267 33 T C 1.592 176.345 174.700 0.089 0.000 1.053 33 T CA 2.033 64.158 62.100 0.042 0.000 1.165 33 T CB -0.506 68.381 68.868 0.031 0.000 0.863 33 T HN 0.558 nan 8.240 nan 0.000 0.427 34 F N 0.234 120.158 119.950 -0.043 0.000 2.126 34 F HA -0.167 4.360 4.527 0.000 0.000 0.299 34 F C 2.168 177.958 175.800 -0.016 0.000 1.096 34 F CA 1.318 59.330 58.000 0.020 0.000 1.255 34 F CB -0.494 38.509 39.000 0.005 0.000 0.997 34 F HN 0.226 nan 8.300 nan 0.000 0.479 35 Y N 1.172 121.274 120.300 -0.330 0.000 2.200 35 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 35 Y C 2.215 177.926 175.900 -0.315 0.000 1.137 35 Y CA 1.859 59.678 58.100 -0.469 0.000 1.163 35 Y CB -0.376 37.746 38.460 -0.563 0.000 0.988 35 Y HN -0.021 nan 8.280 nan 0.000 0.518 36 K N -0.755 119.632 120.400 -0.021 0.000 2.555 36 K HA -0.083 4.237 4.320 0.000 0.000 0.193 36 K C 1.051 177.626 176.600 -0.040 0.000 1.032 36 K CA 0.832 57.105 56.287 -0.022 0.000 1.004 36 K CB -0.198 32.322 32.500 0.034 0.000 0.804 36 K HN 0.473 nan 8.250 nan 0.000 0.496 37 F N -1.598 118.178 119.950 -0.290 0.000 2.577 37 F HA 0.273 4.800 4.527 0.000 0.000 0.276 37 F C 1.576 177.158 175.800 -0.365 0.000 1.032 37 F CA 0.183 58.024 58.000 -0.265 0.000 1.297 37 F CB 0.125 39.000 39.000 -0.209 0.000 1.061 37 F HN -0.129 nan 8.300 nan 0.000 0.680 38 A N -0.171 122.125 122.820 -0.875 0.000 2.178 38 A HA 0.317 4.637 4.320 0.000 0.000 0.211 38 A C 1.448 178.587 177.584 -0.742 0.000 1.157 38 A CA 1.425 52.852 52.037 -1.017 0.000 0.780 38 A CB -0.397 17.871 19.000 -1.220 0.000 0.828 38 A HN 0.300 nan 8.150 nan 0.000 0.476 39 V N -2.169 117.312 119.914 -0.722 0.000 3.278 39 V HA 0.186 4.306 4.120 0.000 0.000 0.215 39 V C 2.592 178.436 176.094 -0.416 0.000 1.287 39 V CA 0.863 62.776 62.300 -0.645 0.000 1.302 39 V CB -0.536 30.613 31.823 -1.123 0.000 1.228 39 V HN 0.375 nan 8.190 nan 0.000 0.523 40 A N -0.140 122.468 122.820 -0.354 0.000 1.854 40 A HA -0.096 4.224 4.320 0.000 0.000 0.214 40 A C 2.023 179.532 177.584 -0.126 0.000 1.192 40 A CA 1.523 53.465 52.037 -0.158 0.000 0.611 40 A CB -0.399 18.573 19.000 -0.047 0.000 0.832 40 A HN 0.456 nan 8.150 nan 0.000 0.442 41 E N 0.106 120.224 120.200 -0.136 0.000 2.051 41 E HA -0.198 4.152 4.350 0.000 0.000 0.192 41 E C 1.964 178.490 176.600 -0.123 0.000 0.991 41 E CA 1.372 57.715 56.400 -0.095 0.000 0.799 41 E CB -0.417 29.245 29.700 -0.063 0.000 0.748 41 E HN 0.696 nan 8.360 nan 0.000 0.449 42 K N 0.947 121.210 120.400 -0.227 0.000 2.059 42 K HA -0.265 4.055 4.320 0.000 0.000 0.212 42 K C 2.264 178.800 176.600 -0.106 0.000 1.050 42 K CA 2.055 58.211 56.287 -0.219 0.000 0.927 42 K CB -0.079 32.225 32.500 -0.327 0.000 0.714 42 K HN -0.072 nan 8.250 nan 0.000 0.447 43 R N 0.707 121.157 120.500 -0.083 0.000 2.073 43 R HA -0.053 4.287 4.340 0.000 0.000 0.229 43 R C 2.055 178.424 176.300 0.114 0.000 1.120 43 R CA 1.558 57.674 56.100 0.027 0.000 0.967 43 R CB 0.027 30.322 30.300 -0.008 0.000 0.862 43 R HN 0.123 nan 8.270 nan 0.000 0.436 44 K N 0.411 120.832 120.400 0.036 0.000 2.057 44 K HA -0.148 4.172 4.320 0.000 0.000 0.207 44 K C 2.086 178.746 176.600 0.099 0.000 1.049 44 K CA 1.454 57.778 56.287 0.061 0.000 0.931 44 K CB -0.094 32.415 32.500 0.015 0.000 0.714 44 K HN 0.100 nan 8.250 nan 0.000 0.440 45 K N 0.892 121.321 120.400 0.049 0.000 2.026 45 K HA -0.139 4.181 4.320 0.000 0.000 0.208 45 K C 2.151 178.786 176.600 0.057 0.000 1.048 45 K CA 1.327 57.639 56.287 0.041 0.000 0.929 45 K CB -0.144 32.354 32.500 -0.004 0.000 0.713 45 K HN 0.117 nan 8.250 nan 0.000 0.439 46 A N 0.369 123.213 122.820 0.041 0.000 1.917 46 A HA -0.207 4.113 4.320 0.000 0.000 0.219 46 A C 1.995 179.559 177.584 -0.033 0.000 1.182 46 A CA 1.568 53.593 52.037 -0.019 0.000 0.633 46 A CB -0.846 18.102 19.000 -0.088 0.000 0.819 46 A HN 0.432 nan 8.150 nan 0.000 0.448 47 Y N -0.572 119.754 120.300 0.044 0.000 2.263 47 Y HA 0.053 4.603 4.550 0.000 0.000 0.292 47 Y C 2.883 178.927 175.900 0.240 0.000 1.130 47 Y CA 0.875 59.052 58.100 0.128 0.000 1.179 47 Y CB -0.376 38.153 38.460 0.115 0.000 0.998 47 Y HN 0.328 nan 8.280 nan 0.000 0.532 48 A N -0.019 122.970 122.820 0.281 0.000 1.898 48 A HA -0.158 4.162 4.320 0.000 0.000 0.216 48 A C 1.805 179.490 177.584 0.169 0.000 1.181 48 A CA 1.929 54.096 52.037 0.218 0.000 0.620 48 A CB -0.629 18.453 19.000 0.137 0.000 0.819 48 A HN 0.324 nan 8.150 nan 0.000 0.442 49 D N -0.946 119.522 120.400 0.112 0.000 2.097 49 D HA -0.133 4.507 4.640 0.000 0.000 0.195 49 D C 1.610 177.936 176.300 0.043 0.000 0.989 49 D CA 1.242 55.278 54.000 0.061 0.000 0.827 49 D CB -0.499 40.319 40.800 0.030 0.000 0.966 49 D HN 0.471 nan 8.370 nan 0.000 0.456 50 F N 0.157 120.027 119.950 -0.133 0.000 2.095 50 F HA -0.241 4.286 4.527 0.000 0.000 0.298 50 F C 1.887 177.547 175.800 -0.234 0.000 1.104 50 F CA 1.471 59.303 58.000 -0.280 0.000 1.232 50 F CB -0.321 38.347 39.000 -0.555 0.000 0.987 50 F HN -0.016 nan 8.300 nan 0.000 0.475 51 Y N -0.548 119.836 120.300 0.140 0.000 2.544 51 Y HA 0.061 4.611 4.550 0.000 0.000 0.286 51 Y C 2.439 178.387 175.900 0.080 0.000 1.141 51 Y CA 0.390 58.549 58.100 0.099 0.000 1.299 51 Y CB -0.339 38.220 38.460 0.165 0.000 1.030 51 Y HN -0.026 nan 8.280 nan 0.000 0.543 52 R N 0.866 121.460 120.500 0.158 0.000 2.080 52 R HA -0.130 4.210 4.340 0.000 0.000 0.236 52 R C 0.496 176.847 176.300 0.085 0.000 1.137 52 R CA 1.795 57.962 56.100 0.112 0.000 0.943 52 R CB -0.023 30.317 30.300 0.067 0.000 0.846 52 R HN 0.230 nan 8.270 nan 0.000 0.431 53 N N -0.228 118.496 118.700 0.039 0.000 2.389 53 N HA -0.034 4.706 4.740 0.000 0.000 0.260 53 N C -1.187 174.328 175.510 0.008 0.000 1.191 53 N CA -0.169 52.892 53.050 0.017 0.000 0.885 53 N CB 0.549 39.027 38.487 -0.015 0.000 1.162 53 N HN 0.186 nan 8.380 nan 0.000 0.512 54 Y N 2.089 122.330 120.300 -0.098 0.000 2.425 54 Y HA 0.169 4.719 4.550 0.000 0.000 0.331 54 Y C -0.152 175.727 175.900 -0.034 0.000 1.157 54 Y CA -0.332 57.675 58.100 -0.155 0.000 1.372 54 Y CB 0.652 39.011 38.460 -0.168 0.000 1.253 54 Y HN -0.037 nan 8.280 nan 0.000 0.536 55 D N 3.635 123.625 120.400 -0.682 0.000 2.462 55 D HA 0.151 4.791 4.640 0.000 0.000 0.245 55 D C 0.298 176.164 176.300 -0.723 0.000 1.122 55 D CA -0.125 53.570 54.000 -0.509 0.000 0.864 55 D CB 1.194 41.845 40.800 -0.248 0.000 1.098 55 D HN 0.619 nan 8.370 nan 0.000 0.541 56 S N 3.658 118.983 115.700 -0.625 0.000 2.387 56 S HA -0.132 4.338 4.470 0.000 0.000 0.226 56 S C 1.901 176.468 174.600 -0.056 0.000 1.026 56 S CA 0.207 58.200 58.200 -0.346 0.000 0.972 56 S CB -0.158 63.040 63.200 -0.003 0.000 0.814 56 S HN 0.435 nan 8.310 nan 0.000 0.477 57 M N 2.017 121.587 119.600 -0.049 0.000 2.117 57 M HA -0.003 4.477 4.480 0.000 0.000 0.262 57 M C 2.320 178.686 176.300 0.109 0.000 1.065 57 M CA 1.604 56.937 55.300 0.056 0.000 1.114 57 M CB -1.078 31.529 32.600 0.011 0.000 1.361 57 M HN 0.482 nan 8.290 nan 0.000 0.408 58 K N 0.038 120.437 120.400 -0.001 0.000 2.057 58 K HA -0.218 4.102 4.320 0.000 0.000 0.207 58 K C 1.711 178.330 176.600 0.031 0.000 1.049 58 K CA 1.808 58.096 56.287 0.001 0.000 0.931 58 K CB -0.124 32.341 32.500 -0.058 0.000 0.714 58 K HN 0.126 nan 8.250 nan 0.000 0.440 59 D N 0.163 120.577 120.400 0.023 0.000 2.104 59 D HA -0.218 4.422 4.640 0.000 0.000 0.194 59 D C 1.759 178.174 176.300 0.191 0.000 0.994 59 D CA 1.127 55.196 54.000 0.114 0.000 0.830 59 D CB -0.242 40.677 40.800 0.198 0.000 0.959 59 D HN 0.305 nan 8.370 nan 0.000 0.452 60 F N 1.186 121.198 119.950 0.103 0.000 2.134 60 F HA -0.134 4.393 4.527 0.000 0.000 0.299 60 F C 2.164 178.067 175.800 0.172 0.000 1.097 60 F CA 1.341 59.444 58.000 0.170 0.000 1.264 60 F CB 0.022 39.072 39.000 0.084 0.000 1.001 60 F HN -0.126 nan 8.300 nan 0.000 0.479 61 E N 0.723 120.912 120.200 -0.017 0.000 2.110 61 E HA -0.218 4.132 4.350 0.000 0.000 0.193 61 E C 2.090 178.594 176.600 -0.159 0.000 0.988 61 E CA 1.562 57.876 56.400 -0.143 0.000 0.804 61 E CB -0.490 29.225 29.700 0.024 0.000 0.745 61 E HN 0.644 nan 8.360 nan 0.000 0.458 62 E N 0.166 120.322 120.200 -0.074 0.000 2.077 62 E HA -0.140 4.210 4.350 0.000 0.000 0.193 62 E C 2.155 178.694 176.600 -0.100 0.000 0.989 62 E CA 1.095 57.458 56.400 -0.061 0.000 0.800 62 E CB -0.096 29.593 29.700 -0.019 0.000 0.746 62 E HN 0.233 nan 8.360 nan 0.000 0.452 63 M N -0.114 119.416 119.600 -0.117 0.000 2.123 63 M HA -0.107 4.373 4.480 0.000 0.000 0.263 63 M C 2.474 178.614 176.300 -0.266 0.000 1.069 63 M CA 1.083 56.269 55.300 -0.189 0.000 1.133 63 M CB -0.186 32.327 32.600 -0.146 0.000 1.356 63 M HN -0.018 nan 8.290 nan 0.000 0.415 64 R N 1.122 121.487 120.500 -0.225 0.000 2.096 64 R HA -0.202 4.138 4.340 0.000 0.000 0.240 64 R C 1.953 178.188 176.300 -0.108 0.000 1.139 64 R CA 1.904 57.925 56.100 -0.132 0.000 0.952 64 R CB -0.114 29.949 30.300 -0.394 0.000 0.854 64 R HN 0.308 nan 8.270 nan 0.000 0.436 65 K N -0.506 119.821 120.400 -0.121 0.000 2.147 65 K HA -0.066 4.254 4.320 0.000 0.000 0.205 65 K C 1.829 178.385 176.600 -0.073 0.000 1.049 65 K CA 1.201 57.444 56.287 -0.075 0.000 0.936 65 K CB -0.025 32.438 32.500 -0.062 0.000 0.722 65 K HN 0.234 nan 8.250 nan 0.000 0.446 66 A N 0.435 123.194 122.820 -0.101 0.000 2.239 66 A HA 0.118 4.438 4.320 0.000 0.000 0.209 66 A C 1.372 178.892 177.584 -0.107 0.000 1.171 66 A CA 0.921 52.899 52.037 -0.099 0.000 0.768 66 A CB -0.467 18.465 19.000 -0.114 0.000 0.790 66 A HN 0.424 nan 8.150 nan 0.000 0.478 67 G N -0.375 108.360 108.800 -0.108 0.000 2.137 67 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 67 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 67 G C 0.702 175.516 174.900 -0.144 0.000 1.002 67 G CA 0.675 45.723 45.100 -0.087 0.000 0.702 67 G HN 1.271 nan 8.290 nan 0.000 0.515 68 I N -3.019 117.366 120.570 -0.308 0.000 2.761 68 I HA 0.474 4.644 4.170 0.000 0.000 0.261 68 I C 1.095 176.957 176.117 -0.425 0.000 1.198 68 I CA 0.090 61.132 61.300 -0.430 0.000 1.482 68 I CB -0.183 37.493 38.000 -0.540 0.000 1.100 68 I HN 0.105 nan 8.210 nan 0.000 0.445 69 F N 1.106 121.057 119.950 0.001 0.000 2.377 69 F HA 0.362 4.889 4.527 0.000 0.000 0.328 69 F C 1.680 177.500 175.800 0.033 0.000 1.094 69 F CA -0.450 57.572 58.000 0.037 0.000 1.093 69 F CB 1.089 40.133 39.000 0.073 0.000 1.214 69 F HN -0.051 nan 8.300 nan 0.000 0.518 70 Q N 0.656 120.628 119.800 0.287 0.000 2.250 70 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 70 Q C 1.584 177.672 176.000 0.147 0.000 0.941 70 Q CA 1.389 57.289 55.803 0.162 0.000 0.872 70 Q CB 0.212 29.027 28.738 0.128 0.000 0.965 70 Q HN 0.799 nan 8.270 nan 0.000 0.480 71 S N -1.260 114.540 115.700 0.167 0.000 2.511 71 S HA 0.407 4.877 4.470 0.000 0.000 0.214 71 S C 0.484 175.137 174.600 0.088 0.000 0.997 71 S CA -0.011 58.245 58.200 0.092 0.000 0.908 71 S CB 1.048 64.276 63.200 0.046 0.000 0.803 71 S HN 0.297 nan 8.310 nan 0.000 0.504 72 A N 1.992 124.899 122.820 0.146 0.000 2.763 72 A HA 0.626 4.946 4.320 0.000 0.000 0.325 72 A C -0.056 177.642 177.584 0.190 0.000 1.209 72 A CA -0.777 51.354 52.037 0.156 0.000 0.764 72 A CB 0.592 19.717 19.000 0.208 0.000 1.120 72 A HN 0.078 nan 8.150 nan 0.000 0.463 73 K N 0.000 120.475 120.400 0.125 0.000 0.000 73 K HA 0.000 4.320 4.320 0.000 0.000 0.000 73 K CA 0.000 56.343 56.287 0.093 0.000 0.000 73 K CB 0.000 32.538 32.500 0.063 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000