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 1zpq_1_C DATA FIRST_RESID 3 DATA SEQUENCE RANKRNEALR IESALLNKIA MLGTEKTAEA VGVDKSQISR WKRDWIPKFS DATA SEQUENCE MLLAVLEWGV VDDDMARLAR QVAAILTN 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 R HA 0.000 nan 4.340 nan 0.000 0.000 3 R C 0.000 176.300 176.300 0.000 0.000 0.000 3 R CA 0.000 56.100 56.100 0.000 0.000 0.000 3 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 4 A N 1.561 124.382 122.820 0.001 0.000 2.583 4 A HA -0.039 4.282 4.320 0.001 0.000 0.254 4 A C 0.871 178.456 177.584 0.002 0.000 0.960 4 A CA 1.181 53.219 52.037 0.001 0.000 0.904 4 A CB -0.008 18.994 19.000 0.003 0.000 0.827 4 A HN 0.834 nan 8.150 nan 0.000 0.450 5 N N 1.327 120.028 118.700 0.001 0.000 2.672 5 N HA 0.033 4.773 4.740 0.001 0.000 0.229 5 N C 0.992 176.504 175.510 0.003 0.000 1.043 5 N CA 0.889 53.940 53.050 0.002 0.000 0.932 5 N CB -0.028 38.459 38.487 0.001 0.000 1.500 5 N HN 0.504 nan 8.380 nan 0.000 0.445 6 K N 0.381 120.783 120.400 0.002 0.000 2.240 6 K HA 0.165 4.486 4.320 0.001 0.000 0.202 6 K C 1.944 178.546 176.600 0.003 0.000 1.053 6 K CA 0.185 56.474 56.287 0.002 0.000 0.973 6 K CB -0.186 32.314 32.500 -0.001 0.000 0.924 6 K HN 0.048 nan 8.250 nan 0.000 0.477 7 R N 2.644 123.145 120.500 0.002 0.000 2.159 7 R HA -0.185 4.155 4.340 0.001 0.000 0.249 7 R C 1.757 178.061 176.300 0.007 0.000 1.136 7 R CA 1.971 58.073 56.100 0.003 0.000 0.951 7 R CB -1.081 29.219 30.300 0.001 0.000 0.876 7 R HN 0.231 nan 8.270 nan 0.000 0.440 8 N N -0.045 118.659 118.700 0.008 0.000 2.025 8 N HA -0.164 4.576 4.740 0.001 0.000 0.194 8 N C 1.472 176.991 175.510 0.016 0.000 1.044 8 N CA 1.973 55.030 53.050 0.011 0.000 0.851 8 N CB -0.198 38.295 38.487 0.009 0.000 1.036 8 N HN 0.290 nan 8.380 nan 0.000 0.422 9 E N 1.040 121.249 120.200 0.016 0.000 2.058 9 E HA -0.073 4.277 4.350 0.001 0.000 0.194 9 E C 1.905 178.522 176.600 0.027 0.000 0.997 9 E CA 1.195 57.608 56.400 0.022 0.000 0.801 9 E CB -0.674 29.037 29.700 0.019 0.000 0.746 9 E HN 0.402 nan 8.360 nan 0.000 0.450 10 A N 0.542 123.373 122.820 0.019 0.000 2.093 10 A HA -0.202 4.119 4.320 0.001 0.000 0.222 10 A C 2.085 179.689 177.584 0.034 0.000 1.162 10 A CA 1.290 53.339 52.037 0.020 0.000 0.655 10 A CB -0.568 18.437 19.000 0.009 0.000 0.805 10 A HN 0.218 nan 8.150 nan 0.000 0.461 11 L N -2.290 118.952 121.223 0.031 0.000 2.168 11 L HA 0.010 4.350 4.340 0.001 0.000 0.203 11 L C 2.733 179.628 176.870 0.041 0.000 1.078 11 L CA 0.938 55.799 54.840 0.035 0.000 0.780 11 L CB -0.503 41.572 42.059 0.025 0.000 0.939 11 L HN 0.412 nan 8.230 nan 0.000 0.451 12 R N 0.774 121.296 120.500 0.037 0.000 2.070 12 R HA -0.152 4.188 4.340 0.001 0.000 0.233 12 R C 2.323 178.657 176.300 0.057 0.000 1.137 12 R CA 1.511 57.635 56.100 0.040 0.000 0.945 12 R CB -0.173 30.146 30.300 0.032 0.000 0.845 12 R HN 0.225 nan 8.270 nan 0.000 0.430 13 I N 0.736 121.346 120.570 0.066 0.000 2.127 13 I HA -0.331 3.839 4.170 0.001 0.000 0.241 13 I C 2.539 178.723 176.117 0.112 0.000 1.075 13 I CA 1.829 63.186 61.300 0.095 0.000 1.334 13 I CB -0.577 37.481 38.000 0.097 0.000 1.040 13 I HN 0.428 nan 8.210 nan 0.000 0.405 14 E N 0.547 120.808 120.200 0.102 0.000 2.147 14 E HA -0.281 4.070 4.350 0.001 0.000 0.199 14 E C 2.143 178.805 176.600 0.103 0.000 1.005 14 E CA 1.735 58.205 56.400 0.117 0.000 0.810 14 E CB -0.017 29.739 29.700 0.093 0.000 0.736 14 E HN 0.360 nan 8.360 nan 0.000 0.460 15 S N -0.081 115.667 115.700 0.081 0.000 2.426 15 S HA -0.229 4.241 4.470 0.001 0.000 0.220 15 S C 2.071 176.718 174.600 0.078 0.000 1.040 15 S CA 1.821 60.063 58.200 0.069 0.000 1.094 15 S CB -0.645 62.587 63.200 0.053 0.000 1.072 15 S HN 0.513 nan 8.310 nan 0.000 0.415 16 A N 0.792 123.660 122.820 0.079 0.000 2.093 16 A HA -0.078 4.242 4.320 0.001 0.000 0.222 16 A C 2.033 179.674 177.584 0.094 0.000 1.162 16 A CA 1.527 53.611 52.037 0.079 0.000 0.655 16 A CB -0.736 18.312 19.000 0.080 0.000 0.805 16 A HN 0.489 nan 8.150 nan 0.000 0.461 17 L N -0.704 120.591 121.223 0.119 0.000 1.961 17 L HA -0.115 4.225 4.340 0.001 0.000 0.209 17 L C 2.222 179.154 176.870 0.104 0.000 1.075 17 L CA 1.981 56.902 54.840 0.134 0.000 0.749 17 L CB -0.974 41.197 42.059 0.188 0.000 0.890 17 L HN 0.509 nan 8.230 nan 0.000 0.433 18 L N -1.897 119.389 121.223 0.105 0.000 2.633 18 L HA -0.039 4.301 4.340 0.001 0.000 0.235 18 L C 1.814 178.721 176.870 0.062 0.000 1.163 18 L CA 1.254 56.146 54.840 0.086 0.000 0.859 18 L CB -1.957 40.158 42.059 0.094 0.000 0.973 18 L HN 0.351 nan 8.230 nan 0.000 0.451 19 N N 0.340 119.077 118.700 0.061 0.000 2.333 19 N HA -0.100 4.641 4.740 0.001 0.000 0.178 19 N C 1.514 177.050 175.510 0.043 0.000 1.018 19 N CA 0.605 53.684 53.050 0.048 0.000 0.882 19 N CB 0.284 38.801 38.487 0.050 0.000 0.984 19 N HN 0.378 nan 8.380 nan 0.000 0.434 20 K N 0.563 120.993 120.400 0.049 0.000 2.352 20 K HA 0.215 4.535 4.320 0.001 0.000 0.194 20 K C 1.218 177.831 176.600 0.020 0.000 1.038 20 K CA 0.030 56.339 56.287 0.037 0.000 1.023 20 K CB 0.653 33.181 32.500 0.047 0.000 0.840 20 K HN 0.244 nan 8.250 nan 0.000 0.519 21 I N 0.461 121.045 120.570 0.023 0.000 3.806 21 I HA 0.027 4.197 4.170 0.001 0.000 0.321 21 I C 1.370 177.487 176.117 -0.001 0.000 1.315 21 I CA 0.062 61.361 61.300 -0.002 0.000 1.148 21 I CB 0.194 38.200 38.000 0.010 0.000 1.028 21 I HN -0.061 nan 8.210 nan 0.000 0.415 22 A N -0.096 122.729 122.820 0.009 0.000 1.878 22 A HA 0.223 4.543 4.320 0.001 0.000 0.201 22 A C 1.809 179.396 177.584 0.005 0.000 1.684 22 A CA -0.133 51.908 52.037 0.007 0.000 1.113 22 A CB 0.049 19.059 19.000 0.018 0.000 1.131 22 A HN 0.164 nan 8.150 nan 0.000 0.472 23 M N -0.498 119.108 119.600 0.011 0.000 2.472 23 M HA 0.023 4.503 4.480 0.001 0.000 0.267 23 M C 1.883 178.185 176.300 0.003 0.000 1.126 23 M CA 1.911 57.217 55.300 0.010 0.000 1.082 23 M CB -0.233 32.377 32.600 0.016 0.000 1.177 23 M HN 0.370 nan 8.290 nan 0.000 0.485 24 L N 1.045 122.269 121.223 0.002 0.000 2.549 24 L HA 0.094 4.434 4.340 0.001 0.000 0.229 24 L C 1.475 178.333 176.870 -0.021 0.000 1.158 24 L CA 0.983 55.818 54.840 -0.008 0.000 0.842 24 L CB -1.140 40.915 42.059 -0.006 0.000 0.952 24 L HN 0.567 nan 8.230 nan 0.000 0.452 25 G N -0.341 108.446 108.800 -0.023 0.000 4.097 25 G HA2 -0.404 3.556 3.960 0.001 0.000 0.300 25 G HA3 -0.404 3.556 3.960 0.001 0.000 0.300 25 G C 0.653 175.517 174.900 -0.060 0.000 0.851 25 G CA 0.999 46.074 45.100 -0.040 0.000 0.716 25 G HN 0.359 nan 8.290 nan 0.000 1.485 26 T N 1.416 115.937 114.554 -0.054 0.000 4.320 26 T HA 0.286 4.637 4.350 0.001 0.000 0.221 26 T C 1.032 175.706 174.700 -0.043 0.000 0.896 26 T CA 0.349 62.413 62.100 -0.059 0.000 0.928 26 T CB 0.180 69.016 68.868 -0.052 0.000 1.369 26 T HN 0.377 nan 8.240 nan 0.000 0.836 27 E N 1.212 121.386 120.200 -0.044 0.000 2.288 27 E HA 0.091 4.441 4.350 0.001 0.000 0.200 27 E C 1.638 178.213 176.600 -0.042 0.000 0.880 27 E CA 0.578 56.958 56.400 -0.035 0.000 0.971 27 E CB 0.388 30.072 29.700 -0.026 0.000 0.954 27 E HN 0.442 nan 8.360 nan 0.000 0.489 28 K N -0.197 120.171 120.400 -0.054 0.000 2.521 28 K HA 0.247 4.568 4.320 0.001 0.000 0.213 28 K C 1.440 177.984 176.600 -0.093 0.000 1.223 28 K CA 0.189 56.438 56.287 -0.064 0.000 1.013 28 K CB 0.491 32.959 32.500 -0.052 0.000 1.017 28 K HN -0.139 nan 8.250 nan 0.000 0.591 29 T N 2.070 116.554 114.554 -0.116 0.000 2.996 29 T HA -0.101 4.249 4.350 0.001 0.000 0.271 29 T C 1.893 176.461 174.700 -0.221 0.000 1.126 29 T CA 1.240 63.232 62.100 -0.181 0.000 1.103 29 T CB -0.204 68.543 68.868 -0.202 0.000 0.870 29 T HN 0.350 nan 8.240 nan 0.000 0.528 30 A N 1.238 123.959 122.820 -0.165 0.000 2.070 30 A HA -0.105 4.215 4.320 0.001 0.000 0.220 30 A C 2.263 179.760 177.584 -0.146 0.000 1.159 30 A CA 1.504 53.442 52.037 -0.165 0.000 0.656 30 A CB -0.308 18.625 19.000 -0.112 0.000 0.800 30 A HN 0.609 nan 8.150 nan 0.000 0.453 31 E N -0.520 119.607 120.200 -0.121 0.000 2.201 31 E HA 0.122 4.473 4.350 0.001 0.000 0.193 31 E C 2.052 178.580 176.600 -0.120 0.000 0.957 31 E CA 0.644 56.982 56.400 -0.103 0.000 0.858 31 E CB -0.183 29.472 29.700 -0.074 0.000 0.816 31 E HN 0.416 nan 8.360 nan 0.000 0.475 32 A N 1.016 123.758 122.820 -0.130 0.000 2.054 32 A HA -0.184 4.136 4.320 0.001 0.000 0.223 32 A C 1.802 179.280 177.584 -0.177 0.000 1.169 32 A CA 2.135 54.090 52.037 -0.137 0.000 0.655 32 A CB -0.364 18.549 19.000 -0.145 0.000 0.812 32 A HN 0.324 nan 8.150 nan 0.000 0.462 33 V N -5.408 114.366 119.914 -0.234 0.000 3.265 33 V HA 0.575 4.696 4.120 0.001 0.000 0.346 33 V C 0.730 176.695 176.094 -0.215 0.000 1.447 33 V CA -0.253 61.893 62.300 -0.257 0.000 1.179 33 V CB -0.884 30.666 31.823 -0.456 0.000 1.103 33 V HN 1.535 nan 8.190 nan 0.000 0.530 34 G N 1.357 110.058 108.800 -0.164 0.000 2.274 34 G HA2 -0.094 3.867 3.960 0.001 0.000 0.251 34 G HA3 -0.094 3.867 3.960 0.001 0.000 0.251 34 G C -0.310 174.518 174.900 -0.120 0.000 0.836 34 G CA 0.594 45.624 45.100 -0.118 0.000 1.246 34 G HN 0.975 nan 8.290 nan 0.000 0.355 35 V N 3.592 123.426 119.914 -0.134 0.000 2.667 35 V HA 0.506 4.626 4.120 0.001 0.000 0.308 35 V C 1.008 177.068 176.094 -0.057 0.000 1.048 35 V CA -0.553 61.671 62.300 -0.127 0.000 0.928 35 V CB 1.842 33.526 31.823 -0.231 0.000 1.004 35 V HN 0.905 nan 8.190 nan 0.000 0.444 36 D N 2.851 123.246 120.400 -0.008 0.000 2.075 36 D HA -0.167 4.474 4.640 0.001 0.000 0.230 36 D C 1.191 177.494 176.300 0.005 0.000 1.393 36 D CA 0.419 54.430 54.000 0.020 0.000 0.911 36 D CB 0.557 41.397 40.800 0.067 0.000 1.430 36 D HN 0.460 nan 8.370 nan 0.000 0.543 37 K N -0.502 119.907 120.400 0.014 0.000 1.987 37 K HA -0.218 4.102 4.320 0.001 0.000 0.232 37 K C 2.146 178.742 176.600 -0.008 0.000 1.034 37 K CA 3.061 59.351 56.287 0.004 0.000 1.013 37 K CB -0.685 31.820 32.500 0.009 0.000 0.736 37 K HN 0.366 nan 8.250 nan 0.000 0.446 38 S N -2.660 113.036 115.700 -0.007 0.000 3.334 38 S HA 0.125 4.595 4.470 0.001 0.000 0.224 38 S C 1.563 176.140 174.600 -0.039 0.000 0.959 38 S CA -0.026 58.160 58.200 -0.023 0.000 0.815 38 S CB 0.079 63.267 63.200 -0.020 0.000 0.861 38 S HN 0.193 nan 8.310 nan 0.000 0.596 39 Q N 0.259 120.041 119.800 -0.030 0.000 2.622 39 Q HA 0.432 4.772 4.340 0.001 0.000 0.208 39 Q C -0.727 175.242 176.000 -0.052 0.000 0.911 39 Q CA 0.397 56.166 55.803 -0.057 0.000 0.893 39 Q CB 0.107 28.819 28.738 -0.044 0.000 1.124 39 Q HN 0.405 nan 8.270 nan 0.000 0.634 40 I N 1.149 121.727 120.570 0.014 0.000 7.356 40 I HA -0.266 3.904 4.170 0.001 0.000 0.126 40 I C 0.761 176.964 176.117 0.144 0.000 1.829 40 I CA 0.741 62.094 61.300 0.089 0.000 2.068 40 I CB -2.434 35.668 38.000 0.171 0.000 3.620 40 I HN 0.251 nan 8.210 nan 0.000 0.179 41 S N 2.415 118.180 115.700 0.108 0.000 2.465 41 S HA -0.163 4.308 4.470 0.001 0.000 0.241 41 S C 2.289 177.010 174.600 0.202 0.000 1.000 41 S CA 1.186 59.474 58.200 0.147 0.000 0.964 41 S CB -0.344 62.911 63.200 0.092 0.000 0.763 41 S HN 1.023 nan 8.310 nan 0.000 0.512 42 R N 0.359 120.961 120.500 0.169 0.000 2.200 42 R HA -0.053 4.287 4.340 0.001 0.000 0.234 42 R C 1.676 178.109 176.300 0.220 0.000 1.127 42 R CA 1.591 57.779 56.100 0.146 0.000 0.989 42 R CB -2.109 28.257 30.300 0.111 0.000 0.869 42 R HN 0.863 nan 8.270 nan 0.000 0.459 43 W N 1.276 122.636 121.300 0.100 0.000 2.348 43 W HA -0.167 4.494 4.660 0.000 0.000 0.324 43 W C 2.109 178.749 176.519 0.202 0.000 1.209 43 W CA 2.047 59.503 57.345 0.185 0.000 1.275 43 W CB 0.020 29.550 29.460 0.117 0.000 1.175 43 W HN 0.266 nan 8.180 nan 0.000 0.461 44 K N -0.336 120.462 120.400 0.664 0.000 2.163 44 K HA -0.316 4.005 4.320 0.001 0.000 0.210 44 K C 2.261 178.951 176.600 0.150 0.000 1.048 44 K CA 2.594 59.160 56.287 0.466 0.000 0.928 44 K CB -0.606 32.102 32.500 0.346 0.000 0.716 44 K HN 0.308 nan 8.250 nan 0.000 0.459 45 R N 1.394 121.948 120.500 0.091 0.000 2.240 45 R HA -0.047 4.293 4.340 0.001 0.000 0.203 45 R C 1.540 177.779 176.300 -0.103 0.000 1.011 45 R CA 1.576 57.681 56.100 0.008 0.000 1.007 45 R CB -0.794 29.512 30.300 0.011 0.000 0.911 45 R HN 0.238 nan 8.270 nan 0.000 0.468 46 D N -0.713 119.586 120.400 -0.167 0.000 2.077 46 D HA -0.121 4.520 4.640 0.001 0.000 0.196 46 D C 1.182 177.036 176.300 -0.744 0.000 0.986 46 D CA 2.138 55.832 54.000 -0.511 0.000 0.829 46 D CB -0.002 40.453 40.800 -0.574 0.000 0.983 46 D HN 0.720 nan 8.370 nan 0.000 0.453 47 W N -0.726 120.295 121.300 -0.464 0.000 2.835 47 W HA 0.328 4.989 4.660 0.001 0.000 0.278 47 W C 1.540 177.896 176.519 -0.272 0.000 1.075 47 W CA -0.454 56.623 57.345 -0.447 0.000 1.439 47 W CB -0.203 28.841 29.460 -0.693 0.000 0.927 47 W HN -0.165 nan 8.180 nan 0.000 0.604 48 I N 2.136 122.692 120.570 -0.022 0.000 2.208 48 I HA -0.173 3.998 4.170 0.001 0.000 0.245 48 I C -0.567 175.652 176.117 0.170 0.000 1.097 48 I CA 1.258 62.650 61.300 0.154 0.000 1.363 48 I CB -2.334 35.790 38.000 0.207 0.000 1.051 48 I HN -0.128 nan 8.210 nan 0.000 0.413 49 P HA -0.121 nan 4.420 nan 0.000 0.216 49 P C 1.629 178.957 177.300 0.047 0.000 1.153 49 P CA 1.489 64.620 63.100 0.053 0.000 0.844 49 P CB -0.041 31.660 31.700 0.001 0.000 0.787 50 K N -1.244 119.171 120.400 0.025 0.000 2.032 50 K HA -0.178 4.142 4.320 0.001 0.000 0.209 50 K C 2.060 178.721 176.600 0.101 0.000 1.048 50 K CA 1.435 57.742 56.287 0.034 0.000 0.927 50 K CB -0.887 31.621 32.500 0.014 0.000 0.712 50 K HN 0.101 nan 8.250 nan 0.000 0.441 51 F N 2.257 122.213 119.950 0.010 0.000 2.113 51 F HA -0.192 4.335 4.527 0.000 0.000 0.297 51 F C 2.150 177.958 175.800 0.014 0.000 1.103 51 F CA 1.465 59.473 58.000 0.014 0.000 1.248 51 F CB -0.286 38.733 39.000 0.032 0.000 0.999 51 F HN -0.106 nan 8.300 nan 0.000 0.475 52 S N 0.629 116.413 115.700 0.141 0.000 2.387 52 S HA -0.312 4.158 4.470 0.001 0.000 0.230 52 S C 1.883 176.447 174.600 -0.059 0.000 1.035 52 S CA 1.695 59.911 58.200 0.027 0.000 1.014 52 S CB -0.599 62.661 63.200 0.101 0.000 0.836 52 S HN 0.430 nan 8.310 nan 0.000 0.466 53 M N 1.579 121.160 119.600 -0.032 0.000 2.065 53 M HA -0.028 4.452 4.480 0.001 0.000 0.259 53 M C 1.896 178.144 176.300 -0.087 0.000 1.071 53 M CA 1.249 56.525 55.300 -0.040 0.000 1.109 53 M CB -1.089 31.498 32.600 -0.022 0.000 1.313 53 M HN 0.284 nan 8.290 nan 0.000 0.408 54 L N 0.339 121.482 121.223 -0.134 0.000 1.965 54 L HA -0.286 4.055 4.340 0.001 0.000 0.226 54 L C 2.282 179.011 176.870 -0.235 0.000 1.083 54 L CA 2.119 56.848 54.840 -0.185 0.000 0.790 54 L CB -1.417 40.497 42.059 -0.241 0.000 0.898 54 L HN 0.473 nan 8.230 nan 0.000 0.439 55 L N -0.947 120.016 121.223 -0.433 0.000 2.030 55 L HA -0.368 3.973 4.340 0.001 0.000 0.222 55 L C 2.611 179.475 176.870 -0.010 0.000 1.082 55 L CA 2.152 56.827 54.840 -0.275 0.000 0.785 55 L CB -1.497 40.363 42.059 -0.332 0.000 0.895 55 L HN 0.544 nan 8.230 nan 0.000 0.439 56 A N -0.224 122.577 122.820 -0.032 0.000 1.845 56 A HA -0.164 4.156 4.320 0.001 0.000 0.215 56 A C 2.322 179.912 177.584 0.010 0.000 1.195 56 A CA 2.028 54.071 52.037 0.010 0.000 0.616 56 A CB -0.966 18.035 19.000 0.001 0.000 0.832 56 A HN 0.213 nan 8.150 nan 0.000 0.443 57 V N 0.371 120.277 119.914 -0.014 0.000 2.278 57 V HA -0.296 3.824 4.120 0.001 0.000 0.251 57 V C 2.357 178.459 176.094 0.013 0.000 1.062 57 V CA 2.120 64.416 62.300 -0.006 0.000 1.038 57 V CB -0.864 30.947 31.823 -0.021 0.000 0.646 57 V HN 0.571 nan 8.190 nan 0.000 0.447 58 L N -0.338 120.896 121.223 0.018 0.000 2.622 58 L HA 0.032 4.373 4.340 0.001 0.000 0.233 58 L C 1.003 177.947 176.870 0.123 0.000 1.156 58 L CA 0.470 55.351 54.840 0.069 0.000 0.866 58 L CB -0.861 41.237 42.059 0.065 0.000 0.980 58 L HN 0.474 nan 8.230 nan 0.000 0.448 59 E N -1.093 119.161 120.200 0.091 0.000 2.440 59 E HA -0.271 4.079 4.350 0.001 0.000 0.246 59 E C -0.082 176.579 176.600 0.102 0.000 1.165 59 E CA 0.291 56.733 56.400 0.071 0.000 0.726 59 E CB -1.082 28.639 29.700 0.035 0.000 1.271 59 E HN 0.551 nan 8.360 nan 0.000 0.397 60 W N 1.566 122.836 121.300 -0.051 0.000 2.266 60 W HA 0.312 4.972 4.660 0.000 0.000 0.317 60 W C 1.090 177.592 176.519 -0.027 0.000 1.310 60 W CA 1.048 58.366 57.345 -0.045 0.000 1.207 60 W CB 0.589 30.001 29.460 -0.080 0.000 1.199 60 W HN 0.369 nan 8.180 nan 0.000 0.544 61 G N 2.905 111.261 108.800 -0.740 0.000 2.498 61 G HA2 -0.234 3.726 3.960 0.001 0.000 0.668 61 G HA3 -0.234 3.726 3.960 0.001 0.000 0.668 61 G C 0.001 174.800 174.900 -0.169 0.000 1.358 61 G CA 1.229 46.025 45.100 -0.506 0.000 0.901 61 G HN 0.855 nan 8.290 nan 0.000 0.521 62 V N -2.332 117.524 119.914 -0.098 0.000 6.196 62 V HA 0.270 4.391 4.120 0.001 0.000 0.082 62 V C 1.411 177.504 176.094 -0.002 0.000 0.959 62 V CA 1.066 63.349 62.300 -0.029 0.000 0.940 62 V CB -0.526 31.273 31.823 -0.040 0.000 1.497 62 V HN 2.294 nan 8.190 nan 0.000 0.665 63 V N 4.034 123.939 119.914 -0.015 0.000 5.791 63 V HA -0.181 3.940 4.120 0.001 0.000 0.239 63 V C -0.173 175.929 176.094 0.013 0.000 0.714 63 V CA 1.069 63.367 62.300 -0.004 0.000 0.851 63 V CB -1.103 30.717 31.823 -0.005 0.000 0.957 63 V HN 0.848 nan 8.190 nan 0.000 0.419 64 D N 4.668 125.075 120.400 0.011 0.000 2.455 64 D HA 0.015 4.655 4.640 0.001 0.000 0.241 64 D C 1.040 177.349 176.300 0.016 0.000 1.138 64 D CA 0.618 54.628 54.000 0.017 0.000 0.877 64 D CB 1.395 42.203 40.800 0.013 0.000 1.187 64 D HN 0.739 nan 8.370 nan 0.000 0.451 65 D N 2.456 122.868 120.400 0.021 0.000 2.116 65 D HA -0.250 4.390 4.640 0.001 0.000 0.193 65 D C 1.138 177.446 176.300 0.013 0.000 0.998 65 D CA 1.827 55.839 54.000 0.019 0.000 0.836 65 D CB -0.042 40.772 40.800 0.023 0.000 0.951 65 D HN 0.698 nan 8.370 nan 0.000 0.449 66 D N -1.249 119.159 120.400 0.012 0.000 2.348 66 D HA -0.073 4.567 4.640 0.001 0.000 0.211 66 D C 2.005 178.309 176.300 0.006 0.000 0.998 66 D CA 0.224 54.230 54.000 0.009 0.000 0.873 66 D CB -0.441 40.365 40.800 0.009 0.000 0.925 66 D HN 0.156 nan 8.370 nan 0.000 0.524 67 M N 0.858 120.462 119.600 0.006 0.000 2.175 67 M HA 0.172 4.652 4.480 0.001 0.000 0.264 67 M C 2.007 178.308 176.300 0.000 0.000 1.063 67 M CA 1.291 56.592 55.300 0.002 0.000 1.119 67 M CB -0.484 32.117 32.600 0.002 0.000 1.377 67 M HN 0.137 nan 8.290 nan 0.000 0.415 68 A N 0.133 122.954 122.820 0.002 0.000 1.851 68 A HA -0.229 4.092 4.320 0.001 0.000 0.216 68 A C 2.338 179.922 177.584 0.001 0.000 1.195 68 A CA 2.028 54.065 52.037 0.000 0.000 0.622 68 A CB -0.921 18.081 19.000 0.004 0.000 0.831 68 A HN 0.508 nan 8.150 nan 0.000 0.444 69 R N -0.225 120.277 120.500 0.003 0.000 2.133 69 R HA -0.174 4.167 4.340 0.001 0.000 0.247 69 R C 2.018 178.318 176.300 0.001 0.000 1.151 69 R CA 1.954 58.056 56.100 0.003 0.000 0.971 69 R CB -0.634 29.669 30.300 0.004 0.000 0.866 69 R HN 0.612 nan 8.270 nan 0.000 0.447 70 L N -0.307 120.916 121.223 0.001 0.000 2.044 70 L HA -0.091 4.250 4.340 0.001 0.000 0.205 70 L C 2.771 179.639 176.870 -0.002 0.000 1.075 70 L CA 1.111 55.951 54.840 -0.000 0.000 0.747 70 L CB -0.686 41.372 42.059 -0.000 0.000 0.903 70 L HN 0.207 nan 8.230 nan 0.000 0.435 71 A N 0.589 123.407 122.820 -0.003 0.000 1.859 71 A HA -0.297 4.023 4.320 0.001 0.000 0.218 71 A C 2.349 179.930 177.584 -0.004 0.000 1.209 71 A CA 2.174 54.208 52.037 -0.005 0.000 0.639 71 A CB -0.772 18.223 19.000 -0.007 0.000 0.835 71 A HN 0.334 nan 8.150 nan 0.000 0.450 72 R N -1.133 119.365 120.500 -0.003 0.000 2.113 72 R HA -0.203 4.137 4.340 0.001 0.000 0.244 72 R C 2.462 178.761 176.300 -0.002 0.000 1.142 72 R CA 1.718 57.816 56.100 -0.002 0.000 0.953 72 R CB -0.437 29.863 30.300 -0.001 0.000 0.860 72 R HN 0.621 nan 8.270 nan 0.000 0.438 73 Q N 0.126 119.925 119.800 -0.001 0.000 2.079 73 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 73 Q C 2.354 178.354 176.000 -0.002 0.000 0.974 73 Q CA 1.062 56.864 55.803 -0.001 0.000 0.840 73 Q CB -0.344 28.394 28.738 -0.000 0.000 0.898 73 Q HN 0.201 nan 8.270 nan 0.000 0.430 74 V N 1.277 121.190 119.914 -0.002 0.000 2.237 74 V HA -0.262 3.858 4.120 0.001 0.000 0.245 74 V C 2.388 178.480 176.094 -0.003 0.000 1.046 74 V CA 1.856 64.154 62.300 -0.003 0.000 1.007 74 V CB -1.051 30.770 31.823 -0.004 0.000 0.638 74 V HN 0.371 nan 8.190 nan 0.000 0.445 75 A N -0.335 122.482 122.820 -0.004 0.000 1.997 75 A HA -0.259 4.061 4.320 0.001 0.000 0.221 75 A C 2.294 179.876 177.584 -0.003 0.000 1.172 75 A CA 2.590 54.625 52.037 -0.004 0.000 0.645 75 A CB -0.725 18.272 19.000 -0.005 0.000 0.813 75 A HN 0.671 nan 8.150 nan 0.000 0.454 76 A N -0.629 122.190 122.820 -0.002 0.000 1.975 76 A HA 0.150 4.470 4.320 0.001 0.000 0.215 76 A C 2.009 179.592 177.584 -0.002 0.000 1.170 76 A CA 1.042 53.078 52.037 -0.002 0.000 0.656 76 A CB -0.423 18.576 19.000 -0.001 0.000 0.821 76 A HN 0.478 nan 8.150 nan 0.000 0.449 77 I N -0.346 120.223 120.570 -0.002 0.000 2.493 77 I HA -0.118 4.052 4.170 0.001 0.000 0.254 77 I C 0.172 176.287 176.117 -0.002 0.000 1.160 77 I CA 0.922 62.221 61.300 -0.002 0.000 1.445 77 I CB -0.089 37.910 38.000 -0.002 0.000 1.086 77 I HN 0.155 nan 8.210 nan 0.000 0.433 78 L N 0.454 121.676 121.223 -0.003 0.000 2.599 78 L HA 0.319 4.659 4.340 0.001 0.000 0.241 78 L C 0.284 177.153 176.870 -0.003 0.000 1.207 78 L CA 0.053 54.891 54.840 -0.003 0.000 0.987 78 L CB 0.553 42.610 42.059 -0.004 0.000 1.318 78 L HN -0.016 nan 8.230 nan 0.000 0.458 79 T N -1.855 112.698 114.554 -0.002 0.000 4.030 79 T HA -0.057 4.294 4.350 0.001 0.000 0.281 79 T C 0.136 174.835 174.700 -0.002 0.000 0.942 79 T CA -0.117 61.982 62.100 -0.002 0.000 0.669 79 T CB -0.230 68.637 68.868 -0.002 0.000 1.110 79 T HN 0.530 nan 8.240 nan 0.000 0.857 80 N N 0.000 118.699 118.700 -0.002 0.000 1.763 80 N HA 0.000 4.740 4.740 0.001 0.000 0.220 80 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 80 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 80 N HN 0.000 nan 8.380 nan 0.000 0.667