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 1ocz_1_V DATA FIRST_RESID 1 DATA SEQUENCE STALAKPQMR GLLARRLRFH IVGAFMVSLG FATFYKFAVA EKRKKAYADF DATA SEQUENCE YRNYDSMKDF EEMRKAGIFQ SAK 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 0.000 1 S C 0.000 174.600 174.600 -0.001 0.000 0.000 1 S CA 0.000 58.200 58.200 -0.001 0.000 0.000 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.000 2 T N 2.200 116.753 114.554 -0.001 0.000 2.841 2 T HA 0.818 5.168 4.350 0.000 0.000 0.283 2 T C 0.450 175.150 174.700 -0.001 0.000 1.000 2 T CA -0.014 62.086 62.100 -0.001 0.000 0.977 2 T CB 1.659 70.526 68.868 -0.001 0.000 0.979 2 T HN 0.852 nan 8.240 nan 0.000 0.446 3 A N 3.332 126.152 122.820 -0.001 0.000 2.310 3 A HA 0.643 4.963 4.320 0.000 0.000 0.260 3 A C -0.007 177.576 177.584 -0.001 0.000 1.112 3 A CA -0.486 51.550 52.037 -0.001 0.000 0.804 3 A CB 0.141 19.141 19.000 -0.001 0.000 1.081 3 A HN 0.682 nan 8.150 nan 0.000 0.499 4 L N 0.552 121.774 121.223 -0.001 0.000 2.371 4 L HA 0.441 4.781 4.340 0.000 0.000 0.272 4 L C 0.905 177.774 176.870 -0.002 0.000 1.124 4 L CA 0.282 55.121 54.840 -0.002 0.000 0.816 4 L CB 0.700 42.758 42.059 -0.002 0.000 1.129 4 L HN 0.828 nan 8.230 nan 0.000 0.448 5 A N 4.267 127.086 122.820 -0.002 0.000 2.316 5 A HA 0.252 4.572 4.320 0.000 0.000 0.284 5 A C 0.257 177.840 177.584 -0.002 0.000 1.115 5 A CA -0.577 51.459 52.037 -0.002 0.000 0.812 5 A CB 0.329 19.327 19.000 -0.002 0.000 1.064 5 A HN 0.722 nan 8.150 nan 0.000 0.489 6 K N 2.882 123.281 120.400 -0.001 0.000 2.412 6 K HA 0.197 4.517 4.320 0.000 0.000 0.284 6 K C -1.860 174.739 176.600 -0.002 0.000 1.046 6 K CA -0.856 55.430 56.287 -0.001 0.000 0.999 6 K CB 0.221 32.721 32.500 -0.000 0.000 0.941 6 K HN 0.643 nan 8.250 nan 0.000 0.474 7 P HA 0.096 nan 4.420 nan 0.000 0.284 7 P C -0.994 176.304 177.300 -0.002 0.000 1.292 7 P CA -0.651 62.448 63.100 -0.003 0.000 0.800 7 P CB 0.684 32.381 31.700 -0.004 0.000 1.188 8 Q N 0.573 120.371 119.800 -0.002 0.000 2.293 8 Q HA 0.170 4.510 4.340 0.000 0.000 0.263 8 Q C 0.443 176.443 176.000 0.001 0.000 1.002 8 Q CA 0.483 56.286 55.803 -0.000 0.000 0.910 8 Q CB 0.972 29.709 28.738 -0.001 0.000 1.185 8 Q HN 0.453 nan 8.270 nan 0.000 0.401 9 M N 2.413 122.015 119.600 0.003 0.000 2.379 9 M HA 0.186 4.666 4.480 0.000 0.000 0.265 9 M C 0.170 176.473 176.300 0.006 0.000 1.095 9 M CA 0.378 55.680 55.300 0.003 0.000 1.075 9 M CB 0.762 33.363 32.600 0.003 0.000 1.443 9 M HN 0.191 nan 8.290 nan 0.000 0.519 10 R N 0.288 120.792 120.500 0.007 0.000 2.604 10 R HA 0.578 4.918 4.340 0.000 0.000 0.287 10 R C 0.726 177.034 176.300 0.013 0.000 0.970 10 R CA -0.102 56.004 56.100 0.010 0.000 0.946 10 R CB 1.082 31.388 30.300 0.009 0.000 1.127 10 R HN 0.287 nan 8.270 nan 0.000 0.473 11 G N 1.457 110.267 108.800 0.016 0.000 2.179 11 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 11 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 11 G C 0.686 175.601 174.900 0.026 0.000 1.010 11 G CA 0.262 45.375 45.100 0.022 0.000 0.736 11 G HN 0.588 nan 8.290 nan 0.000 0.513 12 L N -1.369 119.867 121.223 0.021 0.000 2.081 12 L HA -0.112 4.228 4.340 0.000 0.000 0.212 12 L C 2.801 179.691 176.870 0.033 0.000 1.080 12 L CA 1.782 56.635 54.840 0.022 0.000 0.754 12 L CB -0.386 41.681 42.059 0.014 0.000 0.893 12 L HN 0.408 nan 8.230 nan 0.000 0.433 13 L N -0.409 120.833 121.223 0.033 0.000 2.102 13 L HA 0.009 4.349 4.340 0.000 0.000 0.202 13 L C 2.642 179.546 176.870 0.058 0.000 1.076 13 L CA 1.681 56.544 54.840 0.040 0.000 0.761 13 L CB -0.529 41.547 42.059 0.028 0.000 0.921 13 L HN 0.097 nan 8.230 nan 0.000 0.444 14 A N -0.525 122.325 122.820 0.051 0.000 1.940 14 A HA -0.236 4.084 4.320 0.000 0.000 0.219 14 A C 2.314 179.947 177.584 0.082 0.000 1.176 14 A CA 1.742 53.815 52.037 0.061 0.000 0.631 14 A CB -0.483 18.545 19.000 0.047 0.000 0.814 14 A HN 0.385 nan 8.150 nan 0.000 0.446 15 R N -0.560 119.986 120.500 0.077 0.000 2.070 15 R HA -0.086 4.254 4.340 0.000 0.000 0.233 15 R C 2.380 178.774 176.300 0.157 0.000 1.137 15 R CA 1.806 57.962 56.100 0.095 0.000 0.945 15 R CB -0.597 29.739 30.300 0.060 0.000 0.845 15 R HN 0.659 nan 8.270 nan 0.000 0.430 16 R N 0.177 120.770 120.500 0.155 0.000 2.103 16 R HA -0.174 4.166 4.340 0.000 0.000 0.242 16 R C 1.946 178.459 176.300 0.354 0.000 1.142 16 R CA 1.681 57.938 56.100 0.262 0.000 0.960 16 R CB -0.485 29.913 30.300 0.163 0.000 0.858 16 R HN 0.190 nan 8.270 nan 0.000 0.439 17 L N 1.084 122.432 121.223 0.208 0.000 1.988 17 L HA -0.106 4.234 4.340 0.000 0.000 0.207 17 L C 2.256 179.237 176.870 0.186 0.000 1.071 17 L CA 1.807 56.753 54.840 0.176 0.000 0.744 17 L CB -0.542 41.580 42.059 0.106 0.000 0.893 17 L HN 0.107 nan 8.230 nan 0.000 0.433 18 R N -1.465 119.130 120.500 0.158 0.000 2.117 18 R HA -0.244 4.096 4.340 0.000 0.000 0.243 18 R C 2.207 178.590 176.300 0.138 0.000 1.143 18 R CA 1.995 58.174 56.100 0.132 0.000 0.968 18 R CB -0.749 29.617 30.300 0.110 0.000 0.863 18 R HN 0.445 nan 8.270 nan 0.000 0.444 19 F N 0.666 120.649 119.950 0.056 0.000 2.039 19 F HA -0.167 4.360 4.527 0.000 0.000 0.294 19 F C 2.017 177.775 175.800 -0.071 0.000 1.130 19 F CA 1.761 59.746 58.000 -0.025 0.000 1.189 19 F CB -0.526 38.431 39.000 -0.072 0.000 0.983 19 F HN -0.017 nan 8.300 nan 0.000 0.471 20 H N -0.421 118.589 119.070 -0.101 0.000 2.421 20 H HA -0.116 4.440 4.556 0.000 0.000 0.298 20 H C 2.090 177.327 175.328 -0.152 0.000 1.087 20 H CA 1.723 57.645 56.048 -0.210 0.000 1.330 20 H CB -0.400 29.382 29.762 0.034 0.000 1.388 20 H HN 0.283 nan 8.280 nan 0.000 0.526 21 I N -0.133 120.470 120.570 0.056 0.000 2.151 21 I HA -0.264 3.906 4.170 0.000 0.000 0.243 21 I C 2.101 178.326 176.117 0.180 0.000 1.080 21 I CA 0.946 62.307 61.300 0.101 0.000 1.339 21 I CB -0.389 37.732 38.000 0.201 0.000 1.039 21 I HN 0.080 nan 8.210 nan 0.000 0.409 22 V N 0.592 120.554 119.914 0.080 0.000 2.332 22 V HA -0.277 3.843 4.120 0.000 0.000 0.248 22 V C 2.520 178.624 176.094 0.017 0.000 1.055 22 V CA 2.055 64.401 62.300 0.078 0.000 1.038 22 V CB -1.625 30.149 31.823 -0.081 0.000 0.651 22 V HN 0.608 nan 8.190 nan 0.000 0.450 23 G N -0.586 108.115 108.800 -0.165 0.000 2.421 23 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 23 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 23 G C 1.793 176.669 174.900 -0.040 0.000 1.171 23 G CA 1.082 46.093 45.100 -0.148 0.000 0.775 23 G HN 0.616 nan 8.290 nan 0.000 0.543 24 A N 0.605 123.386 122.820 -0.066 0.000 1.883 24 A HA 0.052 4.372 4.320 0.000 0.000 0.217 24 A C 2.182 179.674 177.584 -0.153 0.000 1.186 24 A CA 1.638 53.587 52.037 -0.146 0.000 0.624 24 A CB -0.655 18.165 19.000 -0.300 0.000 0.822 24 A HN 0.293 nan 8.150 nan 0.000 0.444 25 F N -1.251 118.700 119.950 0.002 0.000 2.171 25 F HA -0.170 4.357 4.527 0.000 0.000 0.300 25 F C 2.401 178.212 175.800 0.019 0.000 1.090 25 F CA 1.812 59.818 58.000 0.011 0.000 1.293 25 F CB -0.561 38.437 39.000 -0.004 0.000 1.013 25 F HN 0.116 nan 8.300 nan 0.000 0.486 26 M N -0.239 119.459 119.600 0.163 0.000 2.086 26 M HA -0.168 4.312 4.480 0.000 0.000 0.261 26 M C 2.205 178.547 176.300 0.070 0.000 1.067 26 M CA 1.390 56.743 55.300 0.088 0.000 1.116 26 M CB -0.641 31.977 32.600 0.031 0.000 1.348 26 M HN -0.046 nan 8.290 nan 0.000 0.407 27 V N -0.457 119.500 119.914 0.071 0.000 2.261 27 V HA -0.276 3.844 4.120 0.000 0.000 0.246 27 V C 2.420 178.669 176.094 0.258 0.000 1.047 27 V CA 2.063 64.430 62.300 0.110 0.000 1.015 27 V CB -1.365 30.551 31.823 0.155 0.000 0.642 27 V HN 0.689 nan 8.190 nan 0.000 0.446 28 S N -0.068 115.787 115.700 0.258 0.000 2.382 28 S HA -0.157 4.313 4.470 0.000 0.000 0.228 28 S C 2.034 176.808 174.600 0.289 0.000 1.027 28 S CA 1.460 59.856 58.200 0.327 0.000 0.991 28 S CB -0.717 62.541 63.200 0.098 0.000 0.823 28 S HN 0.474 nan 8.310 nan 0.000 0.469 29 L N 1.378 122.716 121.223 0.192 0.000 2.191 29 L HA -0.027 4.313 4.340 0.000 0.000 0.212 29 L C 2.817 179.765 176.870 0.129 0.000 1.103 29 L CA 1.117 56.051 54.840 0.157 0.000 0.769 29 L CB -1.220 40.922 42.059 0.137 0.000 0.908 29 L HN 0.578 nan 8.230 nan 0.000 0.438 30 G N -0.042 108.796 108.800 0.064 0.000 2.484 30 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 30 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 30 G C 1.242 176.121 174.900 -0.035 0.000 1.219 30 G CA 0.639 45.703 45.100 -0.061 0.000 0.791 30 G HN 0.192 nan 8.290 nan 0.000 0.550 31 F N 2.011 122.008 119.950 0.078 0.000 2.063 31 F HA -0.169 4.358 4.527 0.000 0.000 0.298 31 F C 3.175 179.088 175.800 0.190 0.000 1.105 31 F CA 1.415 59.480 58.000 0.109 0.000 1.215 31 F CB -0.832 38.192 39.000 0.040 0.000 0.972 31 F HN 0.253 nan 8.300 nan 0.000 0.483 32 A N 0.038 123.046 122.820 0.314 0.000 1.892 32 A HA -0.265 4.055 4.320 0.000 0.000 0.218 32 A C 2.289 179.987 177.584 0.190 0.000 1.188 32 A CA 2.831 54.995 52.037 0.213 0.000 0.631 32 A CB -1.548 17.537 19.000 0.142 0.000 0.822 32 A HN 0.486 nan 8.150 nan 0.000 0.447 33 T N -3.664 110.991 114.554 0.168 0.000 2.951 33 T HA -0.077 4.273 4.350 0.000 0.000 0.268 33 T C 1.668 176.479 174.700 0.185 0.000 1.073 33 T CA 1.354 63.527 62.100 0.121 0.000 1.134 33 T CB -0.429 68.549 68.868 0.184 0.000 0.884 33 T HN 0.398 nan 8.240 nan 0.000 0.479 34 F N 0.863 120.873 119.950 0.100 0.000 2.163 34 F HA 0.063 4.590 4.527 0.000 0.000 0.297 34 F C 2.163 178.027 175.800 0.107 0.000 1.094 34 F CA 0.522 58.587 58.000 0.108 0.000 1.290 34 F CB -0.579 38.450 39.000 0.049 0.000 1.017 34 F HN 0.153 nan 8.300 nan 0.000 0.483 35 Y N 1.660 122.103 120.300 0.240 0.000 2.165 35 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 35 Y C 2.633 178.470 175.900 -0.106 0.000 1.155 35 Y CA 2.286 60.431 58.100 0.076 0.000 1.164 35 Y CB -0.591 37.957 38.460 0.145 0.000 0.978 35 Y HN -0.012 nan 8.280 nan 0.000 0.513 36 K N 0.177 120.550 120.400 -0.045 0.000 1.971 36 K HA -0.227 4.093 4.320 0.000 0.000 0.221 36 K C 1.910 178.243 176.600 -0.443 0.000 1.050 36 K CA 2.451 58.552 56.287 -0.310 0.000 0.967 36 K CB -0.999 31.206 32.500 -0.491 0.000 0.733 36 K HN 0.371 nan 8.250 nan 0.000 0.445 37 F N 0.558 120.425 119.950 -0.138 0.000 2.234 37 F HA -0.013 4.514 4.527 0.000 0.000 0.299 37 F C 2.359 177.986 175.800 -0.288 0.000 1.087 37 F CA 0.998 58.895 58.000 -0.172 0.000 1.340 37 F CB -0.728 38.206 39.000 -0.109 0.000 1.031 37 F HN 0.182 nan 8.300 nan 0.000 0.500 38 A N -1.010 121.597 122.820 -0.354 0.000 2.208 38 A HA 0.251 4.571 4.320 0.000 0.000 0.209 38 A C 1.753 179.084 177.584 -0.421 0.000 1.161 38 A CA 1.346 53.067 52.037 -0.527 0.000 0.782 38 A CB -0.332 17.909 19.000 -1.265 0.000 0.816 38 A HN 0.202 nan 8.150 nan 0.000 0.477 39 V N -2.643 116.999 119.914 -0.453 0.000 3.837 39 V HA 0.164 4.284 4.120 0.000 0.000 0.182 39 V C 2.507 178.379 176.094 -0.369 0.000 1.356 39 V CA 0.563 62.585 62.300 -0.462 0.000 1.260 39 V CB -0.762 30.574 31.823 -0.811 0.000 1.287 39 V HN 0.319 nan 8.190 nan 0.000 0.572 40 A N 0.206 122.751 122.820 -0.458 0.000 1.877 40 A HA -0.228 4.092 4.320 0.000 0.000 0.216 40 A C 1.943 179.446 177.584 -0.135 0.000 1.186 40 A CA 2.488 54.380 52.037 -0.242 0.000 0.620 40 A CB -0.441 18.448 19.000 -0.184 0.000 0.822 40 A HN 0.533 nan 8.150 nan 0.000 0.443 41 E N 0.092 120.214 120.200 -0.130 0.000 2.051 41 E HA -0.181 4.169 4.350 0.000 0.000 0.192 41 E C 2.070 178.672 176.600 0.003 0.000 0.991 41 E CA 1.520 57.912 56.400 -0.013 0.000 0.799 41 E CB -0.208 29.572 29.700 0.133 0.000 0.748 41 E HN 0.564 nan 8.360 nan 0.000 0.449 42 K N 0.774 121.153 120.400 -0.035 0.000 2.063 42 K HA -0.238 4.082 4.320 0.000 0.000 0.208 42 K C 2.249 178.852 176.600 0.004 0.000 1.048 42 K CA 1.748 58.020 56.287 -0.025 0.000 0.928 42 K CB -0.230 32.230 32.500 -0.067 0.000 0.713 42 K HN 0.085 nan 8.250 nan 0.000 0.442 43 R N 0.473 120.974 120.500 0.002 0.000 2.115 43 R HA -0.091 4.249 4.340 0.000 0.000 0.226 43 R C 1.982 178.369 176.300 0.146 0.000 1.100 43 R CA 1.252 57.406 56.100 0.089 0.000 0.980 43 R CB -0.040 30.299 30.300 0.065 0.000 0.875 43 R HN -0.050 nan 8.270 nan 0.000 0.445 44 K N 1.003 121.442 120.400 0.065 0.000 2.209 44 K HA -0.124 4.196 4.320 0.000 0.000 0.204 44 K C 1.836 178.500 176.600 0.108 0.000 1.048 44 K CA 1.442 57.770 56.287 0.067 0.000 0.940 44 K CB -0.003 32.517 32.500 0.033 0.000 0.729 44 K HN 0.165 nan 8.250 nan 0.000 0.451 45 K N -0.923 119.533 120.400 0.093 0.000 2.128 45 K HA 0.085 4.405 4.320 0.000 0.000 0.202 45 K C 1.941 178.595 176.600 0.090 0.000 1.050 45 K CA 0.785 57.123 56.287 0.085 0.000 0.966 45 K CB -0.059 32.473 32.500 0.054 0.000 0.759 45 K HN 0.064 nan 8.250 nan 0.000 0.454 46 A N 0.600 123.462 122.820 0.071 0.000 1.958 46 A HA -0.210 4.110 4.320 0.000 0.000 0.221 46 A C 1.870 179.417 177.584 -0.062 0.000 1.178 46 A CA 1.526 53.560 52.037 -0.005 0.000 0.642 46 A CB -0.846 18.123 19.000 -0.051 0.000 0.816 46 A HN 0.437 nan 8.150 nan 0.000 0.453 47 Y N -0.607 119.694 120.300 0.001 0.000 2.243 47 Y HA 0.073 4.623 4.550 0.000 0.000 0.293 47 Y C 2.919 178.901 175.900 0.136 0.000 1.124 47 Y CA 0.760 58.867 58.100 0.013 0.000 1.159 47 Y CB -0.563 37.919 38.460 0.037 0.000 1.008 47 Y HN 0.312 nan 8.280 nan 0.000 0.527 48 A N 0.098 123.077 122.820 0.264 0.000 1.940 48 A HA -0.210 4.110 4.320 0.000 0.000 0.219 48 A C 1.799 179.491 177.584 0.180 0.000 1.176 48 A CA 2.221 54.388 52.037 0.217 0.000 0.631 48 A CB -0.684 18.405 19.000 0.148 0.000 0.814 48 A HN 0.356 nan 8.150 nan 0.000 0.446 49 D N -1.318 119.159 120.400 0.129 0.000 2.103 49 D HA -0.077 4.563 4.640 0.000 0.000 0.199 49 D C 1.616 177.972 176.300 0.093 0.000 0.978 49 D CA 1.087 55.141 54.000 0.089 0.000 0.829 49 D CB -0.506 40.324 40.800 0.051 0.000 0.981 49 D HN 0.419 nan 8.370 nan 0.000 0.464 50 F N 0.846 120.730 119.950 -0.111 0.000 2.043 50 F HA -0.299 4.228 4.527 0.000 0.000 0.297 50 F C 1.683 177.409 175.800 -0.122 0.000 1.121 50 F CA 1.543 59.408 58.000 -0.226 0.000 1.199 50 F CB -0.546 38.136 39.000 -0.530 0.000 0.968 50 F HN -0.018 nan 8.300 nan 0.000 0.478 51 Y N 0.388 120.893 120.300 0.341 0.000 2.553 51 Y HA 0.086 4.636 4.550 0.000 0.000 0.303 51 Y C 2.299 178.290 175.900 0.152 0.000 1.194 51 Y CA 0.453 58.695 58.100 0.238 0.000 1.305 51 Y CB -0.912 37.689 38.460 0.235 0.000 1.045 51 Y HN 0.122 nan 8.280 nan 0.000 0.514 52 R N 1.086 121.718 120.500 0.219 0.000 2.061 52 R HA -0.076 4.264 4.340 0.000 0.000 0.230 52 R C 0.096 176.463 176.300 0.112 0.000 1.140 52 R CA 1.628 57.813 56.100 0.142 0.000 0.940 52 R CB -0.177 30.176 30.300 0.088 0.000 0.839 52 R HN 0.307 nan 8.270 nan 0.000 0.429 53 N N -0.182 118.559 118.700 0.068 0.000 2.818 53 N HA 0.044 4.784 4.740 0.000 0.000 0.301 53 N C -1.836 173.686 175.510 0.020 0.000 1.821 53 N CA -0.298 52.772 53.050 0.034 0.000 0.930 53 N CB 0.946 39.431 38.487 -0.003 0.000 1.263 53 N HN 0.141 nan 8.380 nan 0.000 0.487 54 Y N 1.265 121.542 120.300 -0.038 0.000 2.341 54 Y HA 0.285 4.835 4.550 0.000 0.000 0.337 54 Y C -0.843 175.072 175.900 0.024 0.000 1.014 54 Y CA -0.811 57.254 58.100 -0.058 0.000 1.111 54 Y CB 0.965 39.452 38.460 0.045 0.000 1.194 54 Y HN 0.109 nan 8.280 nan 0.000 0.462 55 D N 3.677 123.624 120.400 -0.755 0.000 2.461 55 D HA 0.131 4.771 4.640 0.000 0.000 0.240 55 D C 0.691 176.519 176.300 -0.786 0.000 1.094 55 D CA 0.086 53.760 54.000 -0.543 0.000 0.868 55 D CB 1.406 42.048 40.800 -0.262 0.000 1.062 55 D HN 0.733 nan 8.370 nan 0.000 0.530 56 S N 3.405 118.737 115.700 -0.614 0.000 2.382 56 S HA -0.250 4.220 4.470 0.000 0.000 0.228 56 S C 1.827 176.437 174.600 0.016 0.000 1.027 56 S CA 0.622 58.714 58.200 -0.181 0.000 0.991 56 S CB -0.131 63.166 63.200 0.161 0.000 0.823 56 S HN 0.458 nan 8.310 nan 0.000 0.469 57 M N 2.317 121.921 119.600 0.006 0.000 2.099 57 M HA 0.094 4.574 4.480 0.000 0.000 0.262 57 M C 2.173 178.547 176.300 0.124 0.000 1.067 57 M CA 1.725 57.102 55.300 0.128 0.000 1.124 57 M CB -0.738 31.910 32.600 0.079 0.000 1.353 57 M HN 0.405 nan 8.290 nan 0.000 0.410 58 K N -0.618 119.775 120.400 -0.012 0.000 2.063 58 K HA -0.243 4.077 4.320 0.000 0.000 0.208 58 K C 1.835 178.428 176.600 -0.012 0.000 1.048 58 K CA 1.993 58.259 56.287 -0.035 0.000 0.928 58 K CB -0.423 32.022 32.500 -0.093 0.000 0.713 58 K HN 0.329 nan 8.250 nan 0.000 0.442 59 D N 0.114 120.504 120.400 -0.016 0.000 2.104 59 D HA -0.202 4.438 4.640 0.000 0.000 0.194 59 D C 1.756 178.164 176.300 0.179 0.000 0.994 59 D CA 0.946 55.000 54.000 0.090 0.000 0.830 59 D CB -0.259 40.659 40.800 0.197 0.000 0.959 59 D HN 0.241 nan 8.370 nan 0.000 0.452 60 F N 1.961 121.978 119.950 0.111 0.000 2.065 60 F HA -0.193 4.334 4.527 0.000 0.000 0.298 60 F C 2.156 178.058 175.800 0.170 0.000 1.112 60 F CA 1.508 59.624 58.000 0.194 0.000 1.212 60 F CB -0.458 38.633 39.000 0.150 0.000 0.975 60 F HN -0.110 nan 8.300 nan 0.000 0.476 61 E N 0.788 120.827 120.200 -0.269 0.000 2.049 61 E HA -0.244 4.106 4.350 0.000 0.000 0.198 61 E C 2.177 178.626 176.600 -0.252 0.000 1.007 61 E CA 1.919 58.105 56.400 -0.356 0.000 0.809 61 E CB -0.600 29.011 29.700 -0.149 0.000 0.749 61 E HN 0.628 nan 8.360 nan 0.000 0.450 62 E N 0.148 120.266 120.200 -0.137 0.000 2.085 62 E HA -0.179 4.171 4.350 0.000 0.000 0.194 62 E C 2.232 178.748 176.600 -0.140 0.000 0.994 62 E CA 1.179 57.516 56.400 -0.105 0.000 0.801 62 E CB -0.195 29.472 29.700 -0.055 0.000 0.743 62 E HN 0.238 nan 8.360 nan 0.000 0.453 63 M N 0.087 119.597 119.600 -0.151 0.000 2.117 63 M HA -0.157 4.324 4.480 0.000 0.000 0.262 63 M C 2.521 178.590 176.300 -0.385 0.000 1.065 63 M CA 1.238 56.388 55.300 -0.250 0.000 1.114 63 M CB -0.155 32.327 32.600 -0.196 0.000 1.361 63 M HN 0.005 nan 8.290 nan 0.000 0.408 64 R N 0.649 120.946 120.500 -0.338 0.000 2.081 64 R HA -0.152 4.188 4.340 0.000 0.000 0.235 64 R C 1.943 178.140 176.300 -0.171 0.000 1.131 64 R CA 1.555 57.517 56.100 -0.231 0.000 0.960 64 R CB 0.027 30.058 30.300 -0.448 0.000 0.856 64 R HN 0.292 nan 8.270 nan 0.000 0.436 65 K N -0.357 119.937 120.400 -0.177 0.000 2.148 65 K HA -0.040 4.280 4.320 0.000 0.000 0.204 65 K C 1.921 178.457 176.600 -0.106 0.000 1.050 65 K CA 1.147 57.364 56.287 -0.117 0.000 0.942 65 K CB -0.025 32.413 32.500 -0.103 0.000 0.724 65 K HN 0.183 nan 8.250 nan 0.000 0.446 66 A N 0.660 123.399 122.820 -0.136 0.000 2.121 66 A HA 0.021 4.341 4.320 0.000 0.000 0.218 66 A C 1.506 179.019 177.584 -0.118 0.000 1.154 66 A CA 1.219 53.184 52.037 -0.121 0.000 0.679 66 A CB -0.638 18.278 19.000 -0.139 0.000 0.795 66 A HN 0.440 nan 8.150 nan 0.000 0.458 67 G N -0.330 108.388 108.800 -0.137 0.000 2.160 67 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 67 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 67 G C 0.741 175.572 174.900 -0.115 0.000 1.022 67 G CA 0.605 45.648 45.100 -0.094 0.000 0.741 67 G HN 1.300 nan 8.290 nan 0.000 0.508 68 I N -3.695 116.726 120.570 -0.249 0.000 2.500 68 I HA 0.351 4.521 4.170 0.000 0.000 0.252 68 I C 1.333 177.367 176.117 -0.138 0.000 1.142 68 I CA 0.093 61.244 61.300 -0.250 0.000 1.451 68 I CB -0.231 37.546 38.000 -0.372 0.000 1.093 68 I HN -0.023 nan 8.210 nan 0.000 0.430 69 F N 2.473 122.458 119.950 0.058 0.000 2.399 69 F HA 0.265 4.792 4.527 0.000 0.000 0.313 69 F C 1.463 177.298 175.800 0.058 0.000 1.202 69 F CA -0.927 57.119 58.000 0.076 0.000 1.192 69 F CB 0.361 39.437 39.000 0.127 0.000 1.256 69 F HN 0.126 nan 8.300 nan 0.000 0.558 70 Q N -1.288 118.695 119.800 0.305 0.000 2.112 70 Q HA 0.227 4.567 4.340 0.000 0.000 0.222 70 Q C -0.066 176.005 176.000 0.119 0.000 0.798 70 Q CA 0.231 56.133 55.803 0.163 0.000 1.060 70 Q CB 0.401 29.207 28.738 0.114 0.000 1.184 70 Q HN 0.558 nan 8.270 nan 0.000 0.475 71 S N -0.775 115.002 115.700 0.128 0.000 3.009 71 S HA 0.708 5.178 4.470 0.000 0.000 0.254 71 S C 0.007 174.656 174.600 0.082 0.000 1.004 71 S CA 0.027 58.261 58.200 0.056 0.000 1.119 71 S CB 1.330 64.518 63.200 -0.020 0.000 1.075 71 S HN 0.508 nan 8.310 nan 0.000 0.618 72 A N 1.293 124.219 122.820 0.177 0.000 2.475 72 A HA 0.510 4.830 4.320 0.000 0.000 0.300 72 A C -0.617 177.108 177.584 0.236 0.000 1.089 72 A CA -0.779 51.396 52.037 0.231 0.000 0.948 72 A CB 0.588 19.815 19.000 0.379 0.000 1.508 72 A HN 0.273 nan 8.150 nan 0.000 0.385 73 K N 0.000 120.483 120.400 0.138 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.340 56.287 0.089 0.000 0.838 73 K CB 0.000 32.539 32.500 0.064 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543