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 1prt_1_E DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N 2.050 121.940 119.914 -0.040 0.000 2.823 2 V HA 0.443 4.563 4.120 0.000 0.000 0.312 2 V C -1.373 174.650 176.094 -0.118 0.000 1.072 2 V CA -1.364 60.871 62.300 -0.109 0.000 0.937 2 V CB 2.272 34.008 31.823 -0.145 0.000 1.013 2 V HN 0.517 nan 8.190 nan 0.000 0.430 3 P HA -0.048 nan 4.420 nan 0.000 0.220 3 P C -0.558 176.766 177.300 0.040 0.000 1.148 3 P CA 1.415 64.481 63.100 -0.056 0.000 0.803 3 P CB 0.107 31.810 31.700 0.006 0.000 0.782 4 Y N -4.758 115.553 120.300 0.019 0.000 2.677 4 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 4 Y C -0.689 175.222 175.900 0.019 0.000 1.196 4 Y CA -1.969 56.142 58.100 0.019 0.000 1.059 4 Y CB 0.285 38.754 38.460 0.014 0.000 1.315 4 Y HN -0.428 nan 8.280 nan 0.000 0.455 5 V N 3.942 123.991 119.914 0.225 0.000 2.509 5 V HA 0.003 4.123 4.120 0.000 0.000 0.297 5 V C 0.521 176.696 176.094 0.136 0.000 1.014 5 V CA 0.306 62.693 62.300 0.145 0.000 1.127 5 V CB -0.532 31.390 31.823 0.165 0.000 0.925 5 V HN 0.631 nan 8.190 nan 0.000 0.480 6 L N 5.403 126.643 121.223 0.029 0.000 2.469 6 L HA 0.632 4.972 4.340 0.000 0.000 0.253 6 L C -0.216 176.575 176.870 -0.130 0.000 1.143 6 L CA -0.685 54.149 54.840 -0.010 0.000 0.804 6 L CB 1.327 43.365 42.059 -0.036 0.000 1.214 6 L HN 0.322 nan 8.230 nan 0.000 0.476 7 V N 1.352 121.144 119.914 -0.203 0.000 2.595 7 V HA 0.219 4.340 4.120 0.000 0.000 0.269 7 V C -0.423 175.522 176.094 -0.249 0.000 0.982 7 V CA -0.945 61.104 62.300 -0.417 0.000 0.873 7 V CB 1.110 32.592 31.823 -0.568 0.000 1.051 7 V HN 0.578 nan 8.190 nan 0.000 0.466 8 K N 1.621 121.914 120.400 -0.178 0.000 2.126 8 K HA 0.723 5.043 4.320 0.000 0.000 0.257 8 K C 0.118 176.657 176.600 -0.101 0.000 1.007 8 K CA -0.252 55.972 56.287 -0.106 0.000 0.928 8 K CB 1.753 34.212 32.500 -0.068 0.000 1.013 8 K HN 0.529 nan 8.250 nan 0.000 0.473 9 T N 0.976 115.492 114.554 -0.063 0.000 2.907 9 T HA 0.211 4.561 4.350 0.000 0.000 0.290 9 T C -0.047 174.640 174.700 -0.022 0.000 1.066 9 T CA -0.669 61.406 62.100 -0.043 0.000 1.012 9 T CB 0.715 69.558 68.868 -0.041 0.000 1.184 9 T HN 0.569 nan 8.240 nan 0.000 0.522 10 N N 1.164 119.857 118.700 -0.012 0.000 2.701 10 N HA -0.138 4.602 4.740 0.000 0.000 0.250 10 N C -0.440 175.071 175.510 0.002 0.000 1.046 10 N CA 0.720 53.769 53.050 -0.002 0.000 0.733 10 N CB -0.625 37.863 38.487 0.001 0.000 0.973 10 N HN 0.422 nan 8.380 nan 0.000 0.541 11 M N 0.113 119.710 119.600 -0.005 0.000 2.342 11 M HA 0.433 4.913 4.480 0.000 0.000 0.332 11 M C 0.762 177.071 176.300 0.015 0.000 1.166 11 M CA -0.786 54.514 55.300 0.001 0.000 1.086 11 M CB 1.394 33.978 32.600 -0.026 0.000 1.541 11 M HN -0.008 nan 8.290 nan 0.000 0.462 12 V N 0.115 120.052 119.914 0.039 0.000 2.638 12 V HA 0.634 4.754 4.120 0.000 0.000 0.306 12 V C -0.415 175.747 176.094 0.114 0.000 1.052 12 V CA -1.050 61.288 62.300 0.063 0.000 0.885 12 V CB 1.453 33.309 31.823 0.055 0.000 0.999 12 V HN 0.534 nan 8.190 nan 0.000 0.424 13 V N 3.844 123.858 119.914 0.168 0.000 2.470 13 V HA 0.215 4.336 4.120 0.000 0.000 0.276 13 V C 1.306 177.603 176.094 0.338 0.000 1.040 13 V CA 0.911 63.384 62.300 0.289 0.000 1.008 13 V CB 0.673 32.709 31.823 0.355 0.000 0.990 13 V HN 1.136 nan 8.190 nan 0.000 0.477 14 T N 2.543 117.277 114.554 0.299 0.000 3.034 14 T HA 0.142 4.492 4.350 0.000 0.000 0.248 14 T C 0.645 175.573 174.700 0.380 0.000 1.040 14 T CA 0.770 63.035 62.100 0.275 0.000 1.107 14 T CB 0.280 69.245 68.868 0.162 0.000 0.932 14 T HN 0.626 nan 8.240 nan 0.000 0.474 15 S N 0.127 115.976 115.700 0.250 0.000 2.556 15 S HA 0.700 5.170 4.470 0.000 0.000 0.271 15 S C -1.587 172.907 174.600 -0.177 0.000 1.135 15 S CA -0.647 57.629 58.200 0.126 0.000 0.858 15 S CB 1.591 64.846 63.200 0.091 0.000 1.114 15 S HN 0.095 nan 8.310 nan 0.000 0.468 16 V N 1.008 120.691 119.914 -0.385 0.000 3.040 16 V HA 1.064 5.184 4.120 0.000 0.000 0.312 16 V C -0.178 175.689 176.094 -0.379 0.000 1.115 16 V CA -0.751 61.247 62.300 -0.502 0.000 0.998 16 V CB 1.265 32.668 31.823 -0.700 0.000 1.042 16 V HN 1.241 nan 8.190 nan 0.000 0.433 17 A N 3.285 125.834 122.820 -0.451 0.000 2.589 17 A HA 0.900 5.220 4.320 0.000 0.000 0.296 17 A C -1.203 176.162 177.584 -0.365 0.000 1.062 17 A CA -0.666 51.169 52.037 -0.338 0.000 0.686 17 A CB 2.095 20.936 19.000 -0.266 0.000 1.282 17 A HN 0.715 nan 8.150 nan 0.000 0.404 18 M N 2.133 121.600 119.600 -0.221 0.000 2.311 18 M HA 0.484 4.964 4.480 0.000 0.000 0.325 18 M C -0.518 175.712 176.300 -0.116 0.000 1.061 18 M CA -0.345 54.839 55.300 -0.194 0.000 0.957 18 M CB 1.492 34.008 32.600 -0.140 0.000 1.646 18 M HN 0.837 nan 8.290 nan 0.000 0.434 19 K N 2.490 122.824 120.400 -0.110 0.000 2.532 19 K HA 0.750 5.070 4.320 0.000 0.000 0.265 19 K C -3.199 173.400 176.600 -0.002 0.000 0.948 19 K CA -1.642 54.628 56.287 -0.029 0.000 0.842 19 K CB 2.541 35.054 32.500 0.021 0.000 1.392 19 K HN 0.232 nan 8.250 nan 0.000 0.436 20 P HA -0.080 nan 4.420 nan 0.000 0.271 20 P C -1.011 176.364 177.300 0.125 0.000 1.220 20 P CA -0.112 63.020 63.100 0.053 0.000 0.768 20 P CB 0.170 31.888 31.700 0.030 0.000 0.848 21 Y N 4.857 125.141 120.300 -0.026 0.000 2.730 21 Y HA -0.065 4.485 4.550 -0.000 0.000 0.354 21 Y C 1.947 177.843 175.900 -0.007 0.000 1.139 21 Y CA -0.741 57.348 58.100 -0.018 0.000 1.516 21 Y CB -0.336 38.115 38.460 -0.015 0.000 1.204 21 Y HN 0.546 nan 8.280 nan 0.000 0.520 22 E N 2.196 122.364 120.200 -0.052 0.000 2.245 22 E HA -0.303 4.047 4.350 0.000 0.000 0.217 22 E C 0.815 177.202 176.600 -0.355 0.000 1.069 22 E CA 2.246 58.537 56.400 -0.182 0.000 0.877 22 E CB -0.736 28.903 29.700 -0.101 0.000 0.757 22 E HN 0.460 nan 8.360 nan 0.000 0.464 23 V N 1.157 120.597 119.914 -0.790 0.000 2.686 23 V HA -0.036 4.084 4.120 0.000 0.000 0.213 23 V C 1.091 176.967 176.094 -0.363 0.000 1.163 23 V CA 1.117 63.071 62.300 -0.576 0.000 1.208 23 V CB -0.528 30.900 31.823 -0.658 0.000 0.840 23 V HN 0.210 nan 8.190 nan 0.000 0.505 24 T N 3.321 117.683 114.554 -0.320 0.000 2.784 24 T HA 0.124 4.474 4.350 0.000 0.000 0.291 24 T C -1.598 173.123 174.700 0.035 0.000 0.942 24 T CA -0.590 61.486 62.100 -0.040 0.000 1.161 24 T CB 0.844 69.772 68.868 0.099 0.000 0.885 24 T HN 0.444 nan 8.240 nan 0.000 0.534 25 P HA -0.053 nan 4.420 nan 0.000 0.234 25 P C 1.331 178.657 177.300 0.044 0.000 1.167 25 P CA 0.656 63.771 63.100 0.025 0.000 0.763 25 P CB -0.191 31.511 31.700 0.003 0.000 0.835 26 T N -3.722 110.866 114.554 0.057 0.000 3.100 26 T HA 0.147 4.497 4.350 0.000 0.000 0.253 26 T C 0.968 175.706 174.700 0.064 0.000 1.118 26 T CA -0.002 62.128 62.100 0.050 0.000 1.058 26 T CB -0.016 68.879 68.868 0.044 0.000 0.953 26 T HN 0.115 nan 8.240 nan 0.000 0.515 27 R N 0.600 121.165 120.500 0.108 0.000 2.854 27 R HA 0.777 5.117 4.340 0.000 0.000 0.271 27 R C -0.459 175.915 176.300 0.123 0.000 0.994 27 R CA -0.951 55.211 56.100 0.104 0.000 0.945 27 R CB 2.103 32.483 30.300 0.134 0.000 1.194 27 R HN 0.386 nan 8.270 nan 0.000 0.476 28 M N -0.027 119.589 119.600 0.028 0.000 2.745 28 M HA 0.601 5.081 4.480 0.000 0.000 0.290 28 M C -1.570 174.661 176.300 -0.116 0.000 1.262 28 M CA -1.010 54.295 55.300 0.009 0.000 0.795 28 M CB 1.879 34.464 32.600 -0.026 0.000 1.758 28 M HN 0.350 nan 8.290 nan 0.000 0.461 29 L N 1.693 122.829 121.223 -0.145 0.000 2.356 29 L HA 0.637 4.977 4.340 0.000 0.000 0.277 29 L C -1.227 175.410 176.870 -0.389 0.000 0.996 29 L CA -1.096 53.579 54.840 -0.275 0.000 0.822 29 L CB 2.248 44.188 42.059 -0.199 0.000 1.256 29 L HN 0.527 nan 8.230 nan 0.000 0.413 30 V N 2.556 122.094 119.914 -0.627 0.000 2.333 30 V HA 0.321 4.441 4.120 0.000 0.000 0.274 30 V C -0.112 175.438 176.094 -0.907 0.000 1.028 30 V CA -0.337 61.482 62.300 -0.801 0.000 0.851 30 V CB 1.122 32.261 31.823 -1.140 0.000 1.000 30 V HN 0.821 nan 8.190 nan 0.000 0.456 31 c N 3.573 121.645 118.600 -0.880 0.000 2.562 31 c HA 1.037 5.607 4.570 0.000 0.000 0.332 31 c C 0.841 174.173 174.090 -1.264 0.000 1.201 31 c CA -0.418 55.218 56.329 -1.155 0.000 1.803 31 c CB 1.361 42.873 42.510 -1.665 0.000 2.328 31 c HN 1.050 nan 8.230 nan 0.000 0.500 32 G N 0.370 108.202 108.800 -1.613 0.000 2.645 32 G HA2 0.683 4.643 3.960 0.000 0.000 0.292 32 G HA3 0.683 4.643 3.960 0.000 0.000 0.292 32 G C -1.902 172.475 174.900 -0.872 0.000 1.415 32 G CA -0.322 44.034 45.100 -1.241 0.000 0.785 32 G HN 0.477 nan 8.290 nan 0.000 0.483 33 I N 1.438 121.888 120.570 -0.201 0.000 2.411 33 I HA 0.543 4.713 4.170 0.000 0.000 0.284 33 I C 0.574 176.834 176.117 0.238 0.000 1.012 33 I CA -0.978 60.332 61.300 0.017 0.000 1.119 33 I CB 0.694 38.624 38.000 -0.118 0.000 1.261 33 I HN 0.654 nan 8.210 nan 0.000 0.448 34 A N 5.350 128.381 122.820 0.352 0.000 2.304 34 A HA 0.908 5.228 4.320 0.000 0.000 0.301 34 A C -0.106 177.542 177.584 0.106 0.000 1.132 34 A CA -0.381 51.782 52.037 0.210 0.000 0.819 34 A CB 1.056 20.101 19.000 0.074 0.000 1.094 34 A HN 0.836 nan 8.150 nan 0.000 0.492 35 A N 1.501 124.372 122.820 0.086 0.000 2.422 35 A HA 0.632 4.953 4.320 0.000 0.000 0.302 35 A C -0.352 177.264 177.584 0.053 0.000 1.041 35 A CA -0.708 51.373 52.037 0.074 0.000 0.708 35 A CB 0.866 19.914 19.000 0.081 0.000 1.257 35 A HN 0.860 nan 8.150 nan 0.000 0.414 36 K N 2.846 123.273 120.400 0.046 0.000 2.383 36 K HA 0.359 4.679 4.320 0.000 0.000 0.286 36 K C -0.491 176.127 176.600 0.031 0.000 1.051 36 K CA -0.184 56.121 56.287 0.030 0.000 0.974 36 K CB 0.058 32.573 32.500 0.024 0.000 0.968 36 K HN 0.702 nan 8.250 nan 0.000 0.475 37 L N 4.602 125.840 121.223 0.025 0.000 2.601 37 L HA -0.073 4.267 4.340 0.000 0.000 0.277 37 L C 1.412 178.294 176.870 0.020 0.000 1.219 37 L CA 1.415 56.269 54.840 0.023 0.000 0.915 37 L CB 0.162 42.231 42.059 0.017 0.000 1.160 37 L HN 1.182 nan 8.230 nan 0.000 0.494 38 G N 2.293 111.105 108.800 0.021 0.000 2.304 38 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 38 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 38 G C 0.614 175.526 174.900 0.020 0.000 1.014 38 G CA 0.216 45.327 45.100 0.018 0.000 0.619 38 G HN 1.029 nan 8.290 nan 0.000 0.525 39 A N 0.576 123.410 122.820 0.024 0.000 2.504 39 A HA 0.606 4.927 4.320 0.000 0.000 0.242 39 A C 1.287 178.886 177.584 0.026 0.000 1.100 39 A CA 1.251 53.303 52.037 0.025 0.000 0.786 39 A CB -0.167 18.851 19.000 0.030 0.000 1.050 39 A HN 2.223 nan 8.150 nan 0.000 0.512 40 A N -0.209 122.625 122.820 0.023 0.000 2.477 40 A HA 0.484 4.805 4.320 0.000 0.000 0.246 40 A C 1.522 179.122 177.584 0.027 0.000 1.078 40 A CA 0.362 52.411 52.037 0.021 0.000 0.770 40 A CB -0.390 18.620 19.000 0.017 0.000 1.011 40 A HN 2.147 nan 8.150 nan 0.000 0.494 41 A N 2.041 124.876 122.820 0.025 0.000 2.148 41 A HA -0.101 4.219 4.320 0.000 0.000 0.222 41 A C 1.966 179.565 177.584 0.026 0.000 1.161 41 A CA 2.348 54.403 52.037 0.029 0.000 0.662 41 A CB -0.534 18.480 19.000 0.022 0.000 0.799 41 A HN 1.649 nan 8.150 nan 0.000 0.466 42 S N -1.159 114.553 115.700 0.019 0.000 2.603 42 S HA 0.201 4.671 4.470 0.000 0.000 0.232 42 S C 0.652 175.262 174.600 0.016 0.000 1.016 42 S CA 0.254 58.461 58.200 0.011 0.000 0.976 42 S CB -0.338 62.864 63.200 0.003 0.000 0.921 42 S HN 0.509 nan 8.310 nan 0.000 0.516 43 S N 3.538 119.253 115.700 0.025 0.000 2.579 43 S HA 0.269 4.740 4.470 0.000 0.000 0.275 43 S C -1.306 173.317 174.600 0.038 0.000 1.345 43 S CA -0.893 57.323 58.200 0.026 0.000 1.031 43 S CB 0.159 63.375 63.200 0.026 0.000 0.892 43 S HN 0.207 nan 8.310 nan 0.000 0.529 44 P HA -0.142 nan 4.420 nan 0.000 0.216 44 P C 0.128 177.469 177.300 0.069 0.000 1.150 44 P CA 1.294 64.423 63.100 0.047 0.000 0.843 44 P CB -0.103 31.617 31.700 0.034 0.000 0.787 45 D N -0.489 119.944 120.400 0.055 0.000 2.323 45 D HA 0.164 4.804 4.640 0.000 0.000 0.239 45 D C 1.432 177.776 176.300 0.073 0.000 1.129 45 D CA 0.300 54.334 54.000 0.056 0.000 0.865 45 D CB -0.372 40.447 40.800 0.032 0.000 0.913 45 D HN 0.204 nan 8.370 nan 0.000 0.517 46 A N -0.147 122.730 122.820 0.096 0.000 2.348 46 A HA 0.033 4.353 4.320 0.000 0.000 0.224 46 A C 0.387 178.087 177.584 0.194 0.000 1.227 46 A CA 0.056 52.159 52.037 0.111 0.000 0.885 46 A CB 0.104 19.156 19.000 0.087 0.000 0.933 46 A HN 0.236 nan 8.150 nan 0.000 0.506 47 H N -0.262 118.845 119.070 0.062 0.000 3.288 47 H HA 0.323 4.880 4.556 0.001 0.000 0.337 47 H C -2.414 172.970 175.328 0.093 0.000 1.363 47 H CA -0.068 56.027 56.048 0.079 0.000 1.641 47 H CB 0.927 30.724 29.762 0.059 0.000 2.077 47 H HN -0.049 nan 8.280 nan 0.000 0.522 48 V N 6.603 126.562 119.914 0.075 0.000 2.325 48 V HA 0.293 4.413 4.120 0.000 0.000 0.280 48 V C -2.373 173.823 176.094 0.169 0.000 1.016 48 V CA -1.652 60.727 62.300 0.131 0.000 0.818 48 V CB 1.185 33.081 31.823 0.122 0.000 1.019 48 V HN 0.534 nan 8.190 nan 0.000 0.434 49 P HA 0.412 nan 4.420 nan 0.000 0.276 49 P C -0.840 176.625 177.300 0.275 0.000 1.230 49 P CA 0.073 63.286 63.100 0.188 0.000 0.776 49 P CB 0.395 32.222 31.700 0.211 0.000 0.888 50 F N 1.129 121.106 119.950 0.045 0.000 2.643 50 F HA 0.851 5.378 4.527 -0.001 0.000 0.314 50 F C -1.498 174.265 175.800 -0.062 0.000 1.096 50 F CA -1.056 56.957 58.000 0.023 0.000 0.953 50 F CB 0.786 39.812 39.000 0.042 0.000 1.345 50 F HN 0.232 nan 8.300 nan 0.000 0.468 51 c N 1.179 119.863 118.600 0.139 0.000 3.285 51 c HA 0.831 5.401 4.570 0.000 0.000 0.325 51 c C -1.340 172.849 174.090 0.165 0.000 1.304 51 c CA -1.106 55.172 56.329 -0.085 0.000 1.319 51 c CB 1.391 43.817 42.510 -0.140 0.000 1.640 51 c HN 0.935 nan 8.230 nan 0.000 0.477 52 F N -0.379 119.530 119.950 -0.067 0.000 2.619 52 F HA 0.785 5.311 4.527 -0.002 0.000 0.308 52 F C 0.077 175.792 175.800 -0.143 0.000 1.097 52 F CA -0.722 57.237 58.000 -0.068 0.000 0.953 52 F CB 0.691 39.684 39.000 -0.011 0.000 1.287 52 F HN 0.761 nan 8.300 nan 0.000 0.446 53 G N 1.529 110.358 108.800 0.048 0.000 2.415 53 G HA2 0.470 4.430 3.960 0.000 0.000 0.269 53 G HA3 0.470 4.430 3.960 0.000 0.000 0.269 53 G C -1.565 173.344 174.900 0.016 0.000 1.209 53 G CA -0.812 44.218 45.100 -0.116 0.000 0.835 53 G HN 0.932 nan 8.290 nan 0.000 0.534 54 K N 1.229 121.599 120.400 -0.049 0.000 2.345 54 K HA 0.294 4.614 4.320 0.000 0.000 0.255 54 K C -1.417 175.182 176.600 -0.002 0.000 0.934 54 K CA -0.780 55.510 56.287 0.005 0.000 0.801 54 K CB 1.774 34.259 32.500 -0.024 0.000 1.137 54 K HN 0.419 nan 8.250 nan 0.000 0.424 55 D N 4.775 125.184 120.400 0.016 0.000 2.339 55 D HA 0.102 4.742 4.640 0.000 0.000 0.241 55 D C 0.880 177.190 176.300 0.016 0.000 1.183 55 D CA -0.209 53.802 54.000 0.018 0.000 0.859 55 D CB 0.839 41.651 40.800 0.019 0.000 1.067 55 D HN 0.587 nan 8.370 nan 0.000 0.484 56 L N 3.251 124.485 121.223 0.018 0.000 2.456 56 L HA -0.043 4.297 4.340 0.000 0.000 0.224 56 L C 2.037 178.915 176.870 0.013 0.000 1.148 56 L CA 0.648 55.496 54.840 0.014 0.000 0.825 56 L CB -0.128 41.941 42.059 0.016 0.000 0.937 56 L HN 0.387 nan 8.230 nan 0.000 0.450 57 K N 0.037 120.446 120.400 0.015 0.000 2.228 57 K HA -0.031 4.289 4.320 0.000 0.000 0.202 57 K C 1.035 177.641 176.600 0.010 0.000 1.051 57 K CA 0.260 56.555 56.287 0.013 0.000 0.960 57 K CB 0.144 32.652 32.500 0.014 0.000 0.743 57 K HN 0.114 nan 8.250 nan 0.000 0.458 58 R N 2.556 123.063 120.500 0.011 0.000 2.234 58 R HA 0.123 4.463 4.340 0.000 0.000 0.324 58 R C -2.393 173.913 176.300 0.009 0.000 1.054 58 R CA -1.678 54.427 56.100 0.009 0.000 0.912 58 R CB 0.692 30.998 30.300 0.010 0.000 1.030 58 R HN -0.056 nan 8.270 nan 0.000 0.455 59 P HA 0.271 nan 4.420 nan 0.000 0.274 59 P C 0.023 177.328 177.300 0.007 0.000 1.237 59 P CA 0.173 63.276 63.100 0.007 0.000 0.793 59 P CB 1.148 32.851 31.700 0.005 0.000 0.977 60 G N 0.661 109.466 108.800 0.008 0.000 2.512 60 G HA2 -0.046 3.914 3.960 0.000 0.000 0.210 60 G HA3 -0.046 3.914 3.960 0.000 0.000 0.210 60 G C -1.055 173.853 174.900 0.014 0.000 1.295 60 G CA -0.391 44.714 45.100 0.009 0.000 0.934 60 G HN 0.690 nan 8.290 nan 0.000 0.554 61 S N -0.077 115.633 115.700 0.017 0.000 2.557 61 S HA 0.735 5.205 4.470 0.000 0.000 0.291 61 S C 0.309 174.926 174.600 0.028 0.000 1.116 61 S CA 0.190 58.406 58.200 0.027 0.000 0.992 61 S CB 1.617 64.835 63.200 0.029 0.000 1.028 61 S HN 1.753 nan 8.310 nan 0.000 0.484 62 S N 2.960 118.686 115.700 0.042 0.000 2.584 62 S HA 0.242 4.712 4.470 0.000 0.000 0.270 62 S C -2.051 172.553 174.600 0.007 0.000 1.346 62 S CA -0.786 57.429 58.200 0.025 0.000 1.018 62 S CB -0.023 63.203 63.200 0.043 0.000 0.899 62 S HN 0.355 nan 8.310 nan 0.000 0.542 63 P HA -0.149 nan 4.420 nan 0.000 0.216 63 P C 1.680 178.943 177.300 -0.062 0.000 1.153 63 P CA 1.488 64.564 63.100 -0.040 0.000 0.858 63 P CB -0.049 31.616 31.700 -0.058 0.000 0.789 64 M N -1.068 118.455 119.600 -0.127 0.000 2.080 64 M HA -0.204 4.276 4.480 0.000 0.000 0.260 64 M C 2.190 178.463 176.300 -0.045 0.000 1.068 64 M CA 1.742 56.895 55.300 -0.245 0.000 1.109 64 M CB -1.272 30.921 32.600 -0.680 0.000 1.342 64 M HN 0.067 nan 8.290 nan 0.000 0.405 65 E N 0.211 120.477 120.200 0.110 0.000 2.153 65 E HA -0.139 4.212 4.350 0.000 0.000 0.194 65 E C 1.917 178.587 176.600 0.116 0.000 0.988 65 E CA 1.020 57.556 56.400 0.226 0.000 0.811 65 E CB 0.253 30.066 29.700 0.188 0.000 0.746 65 E HN 0.302 nan 8.360 nan 0.000 0.466 66 V N 0.852 120.804 119.914 0.062 0.000 2.407 66 V HA -0.218 3.902 4.120 0.000 0.000 0.245 66 V C 2.336 178.460 176.094 0.050 0.000 1.041 66 V CA 1.672 64.000 62.300 0.047 0.000 1.040 66 V CB -0.401 31.437 31.823 0.025 0.000 0.671 66 V HN 0.374 nan 8.190 nan 0.000 0.455 67 M N -0.156 119.463 119.600 0.033 0.000 2.086 67 M HA -0.173 4.307 4.480 0.000 0.000 0.261 67 M C 2.179 178.522 176.300 0.072 0.000 1.067 67 M CA 1.958 57.277 55.300 0.032 0.000 1.116 67 M CB -0.256 32.340 32.600 -0.007 0.000 1.348 67 M HN 0.344 nan 8.290 nan 0.000 0.407 68 L N 0.623 121.904 121.223 0.097 0.000 2.089 68 L HA -0.244 4.097 4.340 0.000 0.000 0.213 68 L C 2.387 179.350 176.870 0.155 0.000 1.079 68 L CA 1.895 56.832 54.840 0.161 0.000 0.758 68 L CB -0.652 41.570 42.059 0.271 0.000 0.891 68 L HN 0.294 nan 8.230 nan 0.000 0.433 69 R N -0.616 119.960 120.500 0.126 0.000 2.062 69 R HA 0.039 4.379 4.340 0.000 0.000 0.229 69 R C 2.190 178.596 176.300 0.176 0.000 1.128 69 R CA 1.492 57.676 56.100 0.141 0.000 0.960 69 R CB -0.826 29.531 30.300 0.095 0.000 0.855 69 R HN 0.478 nan 8.270 nan 0.000 0.432 70 A N 0.112 123.003 122.820 0.119 0.000 1.845 70 A HA -0.136 4.184 4.320 0.000 0.000 0.215 70 A C 2.189 179.836 177.584 0.105 0.000 1.195 70 A CA 2.039 54.132 52.037 0.094 0.000 0.616 70 A CB -1.216 17.820 19.000 0.059 0.000 0.832 70 A HN 0.276 nan 8.150 nan 0.000 0.443 71 V N -2.959 117.021 119.914 0.110 0.000 2.688 71 V HA -0.201 3.919 4.120 0.000 0.000 0.256 71 V C 2.168 178.358 176.094 0.160 0.000 1.084 71 V CA 2.249 64.613 62.300 0.106 0.000 1.103 71 V CB -1.153 30.723 31.823 0.088 0.000 0.688 71 V HN 0.461 nan 8.190 nan 0.000 0.480 72 F N 0.733 120.712 119.950 0.048 0.000 2.149 72 F HA 0.069 4.597 4.527 0.001 0.000 0.294 72 F C 2.335 178.156 175.800 0.035 0.000 1.095 72 F CA 1.838 59.868 58.000 0.051 0.000 1.276 72 F CB -0.168 38.867 39.000 0.059 0.000 1.023 72 F HN 0.006 nan 8.300 nan 0.000 0.480 73 M N -0.072 119.542 119.600 0.024 0.000 2.159 73 M HA -0.178 4.302 4.480 0.000 0.000 0.263 73 M C 1.730 177.963 176.300 -0.112 0.000 1.063 73 M CA 1.421 56.657 55.300 -0.107 0.000 1.110 73 M CB -1.052 31.564 32.600 0.027 0.000 1.374 73 M HN 0.285 nan 8.290 nan 0.000 0.411 74 Q N -0.477 119.298 119.800 -0.041 0.000 2.396 74 Q HA 0.076 4.416 4.340 0.000 0.000 0.209 74 Q C 0.112 176.092 176.000 -0.032 0.000 0.906 74 Q CA 0.156 55.941 55.803 -0.032 0.000 0.927 74 Q CB 0.502 29.239 28.738 -0.001 0.000 1.069 74 Q HN 0.431 nan 8.270 nan 0.000 0.523 75 Q N 1.015 120.799 119.800 -0.027 0.000 2.459 75 Q HA -0.156 4.185 4.340 0.000 0.000 0.314 75 Q C -0.747 175.260 176.000 0.012 0.000 1.432 75 Q CA 0.611 56.409 55.803 -0.009 0.000 0.823 75 Q CB -1.025 27.690 28.738 -0.038 0.000 1.124 75 Q HN 0.312 nan 8.270 nan 0.000 0.392 76 R N 0.288 120.805 120.500 0.028 0.000 2.404 76 R HA 0.483 4.824 4.340 0.000 0.000 0.291 76 R C -2.229 174.086 176.300 0.024 0.000 1.025 76 R CA -1.943 54.170 56.100 0.022 0.000 0.991 76 R CB 0.523 30.836 30.300 0.022 0.000 1.053 76 R HN -0.019 nan 8.270 nan 0.000 0.479 77 P HA 0.199 nan 4.420 nan 0.000 0.276 77 P C -0.705 176.601 177.300 0.010 0.000 1.235 77 P CA 0.124 63.231 63.100 0.013 0.000 0.772 77 P CB 0.639 32.344 31.700 0.009 0.000 0.871 78 L N 2.596 123.821 121.223 0.003 0.000 2.303 78 L HA 0.645 4.986 4.340 0.000 0.000 0.256 78 L C 0.191 177.059 176.870 -0.004 0.000 1.034 78 L CA -1.193 53.647 54.840 -0.000 0.000 0.832 78 L CB 1.952 44.002 42.059 -0.015 0.000 1.403 78 L HN 0.098 nan 8.230 nan 0.000 0.419 79 R N 1.148 121.660 120.500 0.020 0.000 2.295 79 R HA 0.694 5.034 4.340 0.000 0.000 0.324 79 R C -1.139 175.200 176.300 0.065 0.000 0.968 79 R CA -0.310 55.807 56.100 0.028 0.000 0.837 79 R CB 1.614 31.972 30.300 0.096 0.000 1.133 79 R HN 0.533 nan 8.270 nan 0.000 0.450 80 M N 3.369 122.958 119.600 -0.017 0.000 2.383 80 M HA 0.410 4.890 4.480 0.000 0.000 0.325 80 M C -1.125 175.188 176.300 0.021 0.000 1.092 80 M CA -0.660 54.654 55.300 0.022 0.000 0.961 80 M CB 1.681 34.207 32.600 -0.123 0.000 1.672 80 M HN 0.310 nan 8.290 nan 0.000 0.438 81 F N 4.017 123.916 119.950 -0.084 0.000 2.350 81 F HA 0.505 5.034 4.527 0.002 0.000 0.365 81 F C -0.270 175.502 175.800 -0.048 0.000 1.122 81 F CA -0.529 57.442 58.000 -0.048 0.000 1.139 81 F CB 0.307 39.283 39.000 -0.040 0.000 1.220 81 F HN 0.366 nan 8.300 nan 0.000 0.499 82 L N 2.221 123.473 121.223 0.049 0.000 2.352 82 L HA 0.871 5.211 4.340 0.000 0.000 0.269 82 L C 0.786 177.685 176.870 0.049 0.000 1.034 82 L CA -0.730 54.135 54.840 0.043 0.000 0.806 82 L CB 1.330 43.396 42.059 0.011 0.000 1.244 82 L HN 0.778 nan 8.230 nan 0.000 0.447 83 G N 1.635 110.466 108.800 0.052 0.000 2.796 83 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 83 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 83 G C -2.482 172.450 174.900 0.053 0.000 1.381 83 G CA -0.409 44.714 45.100 0.037 0.000 0.867 83 G HN 0.509 nan 8.290 nan 0.000 0.552 84 P HA 0.078 nan 4.420 nan 0.000 0.217 84 P C 0.943 178.256 177.300 0.022 0.000 1.154 84 P CA 1.007 64.117 63.100 0.017 0.000 0.841 84 P CB 0.007 31.725 31.700 0.030 0.000 0.788 85 K N 0.649 121.072 120.400 0.038 0.000 2.591 85 K HA -0.040 4.280 4.320 0.000 0.000 0.280 85 K C 0.415 177.046 176.600 0.052 0.000 0.964 85 K CA 1.144 57.458 56.287 0.046 0.000 1.014 85 K CB -0.319 32.212 32.500 0.052 0.000 0.877 85 K HN 0.189 nan 8.250 nan 0.000 0.502 86 Q N 2.266 122.100 119.800 0.056 0.000 2.309 86 Q HA 0.279 4.619 4.340 0.000 0.000 0.270 86 Q C -0.945 175.104 176.000 0.082 0.000 1.023 86 Q CA -0.896 54.947 55.803 0.065 0.000 0.758 86 Q CB 1.363 30.132 28.738 0.051 0.000 1.247 86 Q HN 0.180 nan 8.270 nan 0.000 0.455 87 L N 1.067 122.345 121.223 0.093 0.000 2.448 87 L HA 0.517 4.857 4.340 0.000 0.000 0.258 87 L C 0.560 177.502 176.870 0.120 0.000 1.104 87 L CA -0.174 54.733 54.840 0.113 0.000 0.800 87 L CB 1.150 43.259 42.059 0.082 0.000 1.241 87 L HN 0.493 nan 8.230 nan 0.000 0.472 88 T N 1.801 116.438 114.554 0.138 0.000 2.788 88 T HA 0.426 4.776 4.350 0.000 0.000 0.296 88 T C -0.848 173.965 174.700 0.189 0.000 1.009 88 T CA -0.103 62.074 62.100 0.127 0.000 0.949 88 T CB 0.282 69.206 68.868 0.093 0.000 0.946 88 T HN 0.251 nan 8.240 nan 0.000 0.453 89 F N 2.689 122.637 119.950 -0.004 0.000 2.507 89 F HA 0.472 5.000 4.527 0.002 0.000 0.325 89 F C 0.753 176.540 175.800 -0.021 0.000 1.116 89 F CA -1.807 56.172 58.000 -0.034 0.000 0.930 89 F CB 1.282 40.233 39.000 -0.081 0.000 1.146 89 F HN 0.761 nan 8.300 nan 0.000 0.447 90 E N 4.298 124.106 120.200 -0.653 0.000 2.297 90 E HA -0.237 4.113 4.350 0.000 0.000 0.228 90 E C 1.006 177.428 176.600 -0.297 0.000 1.213 90 E CA 1.040 57.039 56.400 -0.668 0.000 0.712 90 E CB -1.142 27.871 29.700 -1.145 0.000 1.202 90 E HN 1.383 nan 8.360 nan 0.000 0.376 91 G N -0.490 108.220 108.800 -0.149 0.000 2.900 91 G HA2 -0.401 3.559 3.960 0.000 0.000 0.223 91 G HA3 -0.401 3.559 3.960 0.000 0.000 0.223 91 G C 0.407 175.280 174.900 -0.045 0.000 1.293 91 G CA 0.566 45.618 45.100 -0.079 0.000 0.792 91 G HN 0.352 nan 8.290 nan 0.000 0.527 92 K N 2.622 122.989 120.400 -0.055 0.000 2.149 92 K HA 0.427 4.747 4.320 0.000 0.000 0.245 92 K C -1.963 174.654 176.600 0.028 0.000 1.024 92 K CA -0.943 55.338 56.287 -0.010 0.000 0.899 92 K CB 0.824 33.324 32.500 -0.001 0.000 1.038 92 K HN 0.300 nan 8.250 nan 0.000 0.496 93 P HA 0.188 nan 4.420 nan 0.000 0.277 93 P C -1.450 175.910 177.300 0.101 0.000 1.271 93 P CA -0.389 62.752 63.100 0.068 0.000 0.795 93 P CB 1.031 32.762 31.700 0.052 0.000 1.101 94 A N 0.704 123.594 122.820 0.115 0.000 2.574 94 A HA 0.571 4.891 4.320 0.000 0.000 0.297 94 A C -0.890 176.769 177.584 0.124 0.000 1.062 94 A CA -0.752 51.370 52.037 0.142 0.000 0.686 94 A CB 0.708 19.817 19.000 0.183 0.000 1.285 94 A HN 0.408 nan 8.150 nan 0.000 0.403 95 L N 1.509 122.815 121.223 0.139 0.000 2.371 95 L HA 0.360 4.700 4.340 0.000 0.000 0.272 95 L C 0.887 177.848 176.870 0.151 0.000 1.124 95 L CA -0.316 54.595 54.840 0.119 0.000 0.816 95 L CB 1.049 43.168 42.059 0.099 0.000 1.129 95 L HN 0.860 nan 8.230 nan 0.000 0.448 96 E N 2.838 123.107 120.200 0.116 0.000 2.360 96 E HA 0.153 4.503 4.350 0.000 0.000 0.269 96 E C -1.015 175.668 176.600 0.140 0.000 1.022 96 E CA -0.432 56.045 56.400 0.128 0.000 0.887 96 E CB 1.012 30.763 29.700 0.084 0.000 0.990 96 E HN 0.423 nan 8.360 nan 0.000 0.426 97 L N 7.071 128.406 121.223 0.187 0.000 2.264 97 L HA 0.256 4.596 4.340 0.000 0.000 0.289 97 L C 0.774 177.656 176.870 0.019 0.000 1.044 97 L CA -0.144 54.755 54.840 0.098 0.000 0.807 97 L CB 0.797 42.942 42.059 0.144 0.000 1.192 97 L HN 0.730 nan 8.230 nan 0.000 0.425 98 I N 1.521 122.094 120.570 0.004 0.000 4.139 98 I HA 0.376 4.547 4.170 0.000 0.000 0.335 98 I C 0.287 176.335 176.117 -0.114 0.000 1.327 98 I CA -0.245 61.030 61.300 -0.042 0.000 1.112 98 I CB 0.441 38.443 38.000 0.004 0.000 1.058 98 I HN 0.639 nan 8.210 nan 0.000 0.396 99 R N 2.312 122.748 120.500 -0.106 0.000 2.753 99 R HA 0.640 4.980 4.340 0.000 0.000 0.272 99 R C -2.033 174.215 176.300 -0.087 0.000 1.034 99 R CA -0.571 55.411 56.100 -0.195 0.000 0.869 99 R CB 1.605 31.637 30.300 -0.448 0.000 1.264 99 R HN 0.374 nan 8.270 nan 0.000 0.481 100 M N 0.900 120.433 119.600 -0.111 0.000 2.429 100 M HA 0.264 4.744 4.480 0.000 0.000 0.221 100 M C -1.997 174.273 176.300 -0.050 0.000 0.942 100 M CA -0.983 54.300 55.300 -0.028 0.000 0.805 100 M CB 1.309 33.864 32.600 -0.075 0.000 2.336 100 M HN 0.099 nan 8.290 nan 0.000 0.447 101 V N 1.504 121.429 119.914 0.018 0.000 2.513 101 V HA 0.491 4.611 4.120 0.000 0.000 0.299 101 V C 0.206 176.310 176.094 0.016 0.000 1.035 101 V CA -0.402 61.900 62.300 0.004 0.000 0.889 101 V CB 1.835 33.667 31.823 0.015 0.000 0.988 101 V HN 0.947 nan 8.190 nan 0.000 0.440 102 E N 1.707 121.910 120.200 0.005 0.000 2.404 102 E HA 0.141 4.491 4.350 0.000 0.000 0.261 102 E C -0.759 175.849 176.600 0.013 0.000 1.074 102 E CA -0.494 55.910 56.400 0.008 0.000 0.917 102 E CB 0.800 30.503 29.700 0.006 0.000 0.965 102 E HN 0.790 nan 8.360 nan 0.000 0.433 103 c N 2.940 121.548 118.600 0.012 0.000 2.593 103 c HA 0.077 4.647 4.570 0.000 0.000 0.409 103 c C 1.821 175.916 174.090 0.009 0.000 1.304 103 c CA -0.167 56.169 56.329 0.012 0.000 2.007 103 c CB 0.300 42.816 42.510 0.009 0.000 2.614 103 c HN 0.836 nan 8.230 nan 0.000 0.585 104 S N 2.288 117.993 115.700 0.009 0.000 2.404 104 S HA 0.431 4.901 4.470 0.000 0.000 0.223 104 S C 0.760 175.363 174.600 0.005 0.000 1.040 104 S CA 0.481 58.685 58.200 0.006 0.000 0.957 104 S CB 0.024 63.227 63.200 0.006 0.000 0.826 104 S HN 1.223 nan 8.310 nan 0.000 0.491 105 G N 0.798 109.601 108.800 0.005 0.000 2.341 105 G HA2 0.328 4.288 3.960 0.000 0.000 0.299 105 G HA3 0.328 4.288 3.960 0.000 0.000 0.299 105 G C -0.125 174.777 174.900 0.004 0.000 1.274 105 G CA -0.129 44.974 45.100 0.004 0.000 0.853 105 G HN 0.042 nan 8.290 nan 0.000 0.493 106 K N 0.006 120.408 120.400 0.003 0.000 2.286 106 K HA -0.188 4.132 4.320 0.000 0.000 0.203 106 K C 2.090 178.691 176.600 0.002 0.000 1.045 106 K CA 2.316 58.603 56.287 0.002 0.000 0.935 106 K CB -0.179 32.322 32.500 0.001 0.000 0.737 106 K HN 0.385 nan 8.250 nan 0.000 0.460 107 Q N 1.489 121.291 119.800 0.003 0.000 1.967 107 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 107 Q C 1.797 177.800 176.000 0.005 0.000 0.985 107 Q CA 2.301 58.106 55.803 0.004 0.000 0.839 107 Q CB -0.389 28.352 28.738 0.004 0.000 0.906 107 Q HN 0.633 nan 8.270 nan 0.000 0.423 108 D N -1.883 118.522 120.400 0.008 0.000 2.354 108 D HA -0.003 4.637 4.640 0.000 0.000 0.209 108 D C -0.168 176.137 176.300 0.009 0.000 1.015 108 D CA 0.122 54.130 54.000 0.013 0.000 0.867 108 D CB -0.075 40.737 40.800 0.021 0.000 0.933 108 D HN 0.098 nan 8.370 nan 0.000 0.520 109 c N 2.175 120.778 118.600 0.004 0.000 2.816 109 c HA 0.479 5.049 4.570 0.000 0.000 0.255 109 c C -2.481 171.607 174.090 -0.004 0.000 1.141 109 c CA -1.135 55.193 56.329 -0.001 0.000 1.554 109 c CB 0.557 43.068 42.510 0.002 0.000 1.778 109 c HN 0.191 nan 8.230 nan 0.000 0.429 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 110 P CB 0.000 31.695 31.700 -0.008 0.000 0.726