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 3hzb_1_G DATA FIRST_RESID 1 DATA SEQUENCE DVITVYKDcN YTGFSGGLTI GDYNLARLNS LGVLNDDISS LRITQGYQAI DATA SEQUENCE LYQDDNFGGA STVINSDNSc LNTTWNDKVS SIRVIAN 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 0.000 176.189 176.300 -0.185 0.000 2.045 1 D CA 0.000 53.917 54.000 -0.138 0.000 0.868 1 D CB 0.000 40.732 40.800 -0.114 0.000 0.688 2 V N -0.975 118.771 119.914 -0.280 0.000 3.406 2 V HA 0.369 4.489 4.120 -0.001 0.000 0.263 2 V C 0.822 176.807 176.094 -0.182 0.000 1.172 2 V CA 0.758 62.847 62.300 -0.350 0.000 1.140 2 V CB -0.029 31.253 31.823 -0.901 0.000 0.784 2 V HN 0.401 nan 8.190 nan 0.000 0.467 3 I N 0.234 120.711 120.570 -0.156 0.000 2.619 3 I HA 0.529 4.698 4.170 -0.001 0.000 0.292 3 I C -0.772 175.257 176.117 -0.146 0.000 1.100 3 I CA -0.211 61.023 61.300 -0.110 0.000 1.043 3 I CB 2.495 40.440 38.000 -0.092 0.000 1.239 3 I HN -0.057 nan 8.210 nan 0.000 0.420 4 T N 4.981 119.457 114.554 -0.131 0.000 2.841 4 T HA 0.488 4.837 4.350 -0.001 0.000 0.285 4 T C -0.537 174.003 174.700 -0.266 0.000 0.991 4 T CA -0.572 61.373 62.100 -0.259 0.000 0.966 4 T CB 1.862 70.541 68.868 -0.314 0.000 0.962 4 T HN 0.385 nan 8.240 nan 0.000 0.438 5 V N 1.674 121.391 119.914 -0.328 0.000 2.435 5 V HA 0.748 4.868 4.120 -0.001 0.000 0.290 5 V C -1.423 174.500 176.094 -0.285 0.000 1.030 5 V CA -0.909 61.290 62.300 -0.168 0.000 0.881 5 V CB 0.452 32.225 31.823 -0.084 0.000 0.983 5 V HN 0.763 nan 8.190 nan 0.000 0.445 6 Y N 2.363 122.696 120.300 0.054 0.000 2.446 6 Y HA 0.507 5.057 4.550 -0.001 0.000 0.338 6 Y C 1.320 177.263 175.900 0.070 0.000 1.055 6 Y CA -0.800 57.335 58.100 0.057 0.000 1.101 6 Y CB 2.216 40.719 38.460 0.071 0.000 1.221 6 Y HN 0.718 nan 8.280 nan 0.000 0.460 7 K N 0.331 120.881 120.400 0.250 0.000 2.057 7 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 7 K C -0.523 176.162 176.600 0.141 0.000 1.050 7 K CA 1.379 57.779 56.287 0.188 0.000 0.935 7 K CB 0.121 32.744 32.500 0.206 0.000 0.715 7 K HN 0.697 nan 8.250 nan 0.000 0.439 8 D N -0.559 119.922 120.400 0.135 0.000 2.384 8 D HA 0.165 4.805 4.640 -0.001 0.000 0.250 8 D C -0.453 175.840 176.300 -0.011 0.000 1.029 8 D CA -0.631 53.402 54.000 0.055 0.000 0.990 8 D CB 1.365 42.186 40.800 0.034 0.000 1.175 8 D HN 0.100 nan 8.370 nan 0.000 0.532 9 c N 1.040 119.600 118.600 -0.065 0.000 2.649 9 c HA 0.100 4.669 4.570 -0.001 0.000 0.377 9 c C 0.933 174.855 174.090 -0.279 0.000 1.321 9 c CA -0.253 55.978 56.329 -0.163 0.000 2.368 9 c CB -0.658 41.780 42.510 -0.119 0.000 2.597 9 c HN 0.669 nan 8.230 nan 0.000 0.678 10 N N 0.363 118.756 118.700 -0.511 0.000 2.776 10 N HA -0.207 4.533 4.740 -0.001 0.000 0.249 10 N C -0.403 174.729 175.510 -0.630 0.000 1.111 10 N CA 1.126 53.805 53.050 -0.618 0.000 0.711 10 N CB -1.863 36.463 38.487 -0.268 0.000 1.065 10 N HN 0.941 nan 8.380 nan 0.000 0.556 11 Y N -2.504 117.527 120.300 -0.449 0.000 3.078 11 Y HA -0.288 4.262 4.550 -0.000 0.000 0.202 11 Y C 1.052 176.451 175.900 -0.834 0.000 1.322 11 Y CA 0.896 58.303 58.100 -1.156 0.000 1.118 11 Y CB -2.454 35.408 38.460 -0.996 0.000 1.343 11 Y HN 0.433 nan 8.280 nan 0.000 0.499 12 T N -2.311 112.087 114.554 -0.260 0.000 2.838 12 T HA 0.893 5.243 4.350 -0.001 0.000 0.292 12 T C 0.382 175.177 174.700 0.158 0.000 1.113 12 T CA -0.356 61.745 62.100 0.002 0.000 1.008 12 T CB 2.194 71.050 68.868 -0.020 0.000 1.259 12 T HN 1.698 nan 8.240 nan 0.000 0.520 13 G N 0.387 109.281 108.800 0.157 0.000 2.756 13 G HA2 0.081 4.041 3.960 -0.001 0.000 0.678 13 G HA3 0.081 4.041 3.960 -0.001 0.000 0.678 13 G C -0.602 174.431 174.900 0.222 0.000 1.349 13 G CA -0.576 44.633 45.100 0.181 0.000 0.847 13 G HN 1.250 nan 8.290 nan 0.000 0.548 14 F N 1.697 121.698 119.950 0.086 0.000 2.623 14 F HA 0.428 4.955 4.527 -0.000 0.000 0.383 14 F C 1.226 177.041 175.800 0.025 0.000 1.077 14 F CA 0.992 59.022 58.000 0.051 0.000 1.268 14 F CB 0.522 39.539 39.000 0.028 0.000 1.053 14 F HN 1.134 nan 8.300 nan 0.000 0.571 15 S N 4.057 119.322 115.700 -0.725 0.000 2.599 15 S HA 0.913 5.383 4.470 -0.001 0.000 0.294 15 S C -0.438 173.767 174.600 -0.659 0.000 1.094 15 S CA -0.387 57.453 58.200 -0.601 0.000 0.931 15 S CB 1.754 64.543 63.200 -0.685 0.000 1.093 15 S HN 1.049 nan 8.310 nan 0.000 0.488 16 G N -0.275 108.287 108.800 -0.396 0.000 2.566 16 G HA2 0.639 4.598 3.960 -0.001 0.000 0.311 16 G HA3 0.639 4.598 3.960 -0.001 0.000 0.311 16 G C -0.262 174.481 174.900 -0.262 0.000 1.322 16 G CA -0.764 44.189 45.100 -0.246 0.000 0.969 16 G HN 1.021 nan 8.290 nan 0.000 0.490 17 G N 0.552 109.231 108.800 -0.201 0.000 2.332 17 G HA2 0.578 4.538 3.960 -0.001 0.000 0.310 17 G HA3 0.578 4.538 3.960 -0.001 0.000 0.310 17 G C -0.321 174.482 174.900 -0.161 0.000 1.123 17 G CA -0.455 44.535 45.100 -0.183 0.000 0.873 17 G HN 0.624 nan 8.290 nan 0.000 0.460 18 L N 1.691 122.790 121.223 -0.206 0.000 2.342 18 L HA 0.711 5.050 4.340 -0.001 0.000 0.271 18 L C 0.653 177.473 176.870 -0.083 0.000 1.008 18 L CA -0.957 53.742 54.840 -0.235 0.000 0.818 18 L CB 2.488 44.229 42.059 -0.531 0.000 1.296 18 L HN 0.702 nan 8.230 nan 0.000 0.427 19 T N -2.220 112.388 114.554 0.090 0.000 2.807 19 T HA 0.542 4.891 4.350 -0.001 0.000 0.277 19 T C 0.112 174.887 174.700 0.124 0.000 1.006 19 T CA -0.887 61.229 62.100 0.027 0.000 1.006 19 T CB 1.243 70.123 68.868 0.019 0.000 1.274 19 T HN 0.184 nan 8.240 nan 0.000 0.569 20 I N 2.074 122.682 120.570 0.063 0.000 2.826 20 I HA 0.418 4.588 4.170 -0.001 0.000 0.295 20 I C 1.309 177.490 176.117 0.107 0.000 1.213 20 I CA 1.595 62.963 61.300 0.113 0.000 1.436 20 I CB -0.520 37.546 38.000 0.109 0.000 1.348 20 I HN 1.229 nan 8.210 nan 0.000 0.570 21 G N 6.813 115.679 108.800 0.109 0.000 2.369 21 G HA2 0.044 4.004 3.960 -0.001 0.000 0.295 21 G HA3 0.044 4.004 3.960 -0.001 0.000 0.295 21 G C -1.709 173.200 174.900 0.014 0.000 1.298 21 G CA -0.847 44.256 45.100 0.006 0.000 0.940 21 G HN 0.453 nan 8.290 nan 0.000 0.536 22 D N -0.048 120.271 120.400 -0.135 0.000 2.278 22 D HA 0.565 5.205 4.640 -0.001 0.000 0.245 22 D C -1.153 175.119 176.300 -0.047 0.000 1.052 22 D CA 0.109 54.078 54.000 -0.052 0.000 0.834 22 D CB 1.573 42.280 40.800 -0.155 0.000 1.194 22 D HN 0.298 nan 8.370 nan 0.000 0.481 23 Y N 1.485 121.972 120.300 0.311 0.000 2.447 23 Y HA 0.165 4.715 4.550 -0.001 0.000 0.325 23 Y C 0.964 177.026 175.900 0.269 0.000 0.976 23 Y CA -0.953 57.303 58.100 0.260 0.000 1.280 23 Y CB 0.614 39.176 38.460 0.170 0.000 1.104 23 Y HN 0.258 nan 8.280 nan 0.000 0.486 24 N N 1.041 119.851 118.700 0.182 0.000 2.347 24 N HA 0.106 4.846 4.740 -0.001 0.000 0.253 24 N C 0.919 176.444 175.510 0.024 0.000 1.274 24 N CA -0.684 52.303 53.050 -0.105 0.000 0.941 24 N CB 1.041 39.373 38.487 -0.258 0.000 1.200 24 N HN 0.505 nan 8.380 nan 0.000 0.514 25 L N 0.648 121.855 121.223 -0.028 0.000 2.079 25 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 25 L C 2.470 179.360 176.870 0.032 0.000 1.081 25 L CA 1.903 56.755 54.840 0.021 0.000 0.752 25 L CB -1.220 40.836 42.059 -0.005 0.000 0.896 25 L HN 0.835 nan 8.230 nan 0.000 0.433 26 A N -0.527 122.297 122.820 0.007 0.000 1.883 26 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 26 A C 2.567 180.180 177.584 0.048 0.000 1.186 26 A CA 2.013 54.059 52.037 0.014 0.000 0.624 26 A CB -0.666 18.331 19.000 -0.006 0.000 0.822 26 A HN 0.501 nan 8.150 nan 0.000 0.444 27 R N -0.539 120.003 120.500 0.071 0.000 2.092 27 R HA -0.012 4.328 4.340 -0.001 0.000 0.231 27 R C 2.024 178.447 176.300 0.204 0.000 1.119 27 R CA 1.216 57.389 56.100 0.121 0.000 0.970 27 R CB -0.353 30.005 30.300 0.097 0.000 0.864 27 R HN 0.552 nan 8.270 nan 0.000 0.440 28 L N 0.664 122.010 121.223 0.206 0.000 2.046 28 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 28 L C 1.875 178.817 176.870 0.120 0.000 1.077 28 L CA 1.267 56.211 54.840 0.172 0.000 0.747 28 L CB -0.532 41.607 42.059 0.134 0.000 0.896 28 L HN 0.232 nan 8.230 nan 0.000 0.432 29 N N -0.254 118.496 118.700 0.084 0.000 2.223 29 N HA -0.158 4.582 4.740 -0.001 0.000 0.185 29 N C 2.019 177.563 175.510 0.056 0.000 1.016 29 N CA 1.480 54.560 53.050 0.050 0.000 0.863 29 N CB -0.279 38.223 38.487 0.025 0.000 0.983 29 N HN 0.348 nan 8.380 nan 0.000 0.429 30 S N -0.343 115.401 115.700 0.074 0.000 2.474 30 S HA 0.001 4.471 4.470 -0.001 0.000 0.235 30 S C 1.500 176.157 174.600 0.094 0.000 0.997 30 S CA 0.564 58.807 58.200 0.070 0.000 0.949 30 S CB -0.267 62.973 63.200 0.068 0.000 0.766 30 S HN 0.280 nan 8.310 nan 0.000 0.517 31 L N 0.408 121.706 121.223 0.125 0.000 2.640 31 L HA 0.403 4.743 4.340 -0.001 0.000 0.230 31 L C 1.805 178.826 176.870 0.253 0.000 1.123 31 L CA 0.290 55.225 54.840 0.159 0.000 0.900 31 L CB -0.187 41.956 42.059 0.141 0.000 1.146 31 L HN 0.549 nan 8.230 nan 0.000 0.484 32 G N 0.292 109.182 108.800 0.150 0.000 2.176 32 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.253 32 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.253 32 G C 0.262 175.154 174.900 -0.014 0.000 0.979 32 G CA 0.050 45.155 45.100 0.009 0.000 0.641 32 G HN 0.098 nan 8.290 nan 0.000 0.530 33 V N 1.972 121.984 119.914 0.163 0.000 2.488 33 V HA 0.529 4.648 4.120 -0.001 0.000 0.277 33 V C 1.097 177.227 176.094 0.059 0.000 1.046 33 V CA -0.237 62.154 62.300 0.152 0.000 0.986 33 V CB 1.342 33.248 31.823 0.139 0.000 0.989 33 V HN 0.340 nan 8.190 nan 0.000 0.475 34 L N 4.118 125.364 121.223 0.037 0.000 2.416 34 L HA 0.422 4.761 4.340 -0.001 0.000 0.262 34 L C 0.878 177.773 176.870 0.043 0.000 1.093 34 L CA -0.277 54.574 54.840 0.018 0.000 0.801 34 L CB 0.684 42.738 42.059 -0.009 0.000 1.191 34 L HN 0.666 nan 8.230 nan 0.000 0.459 35 N N 0.681 119.401 118.700 0.032 0.000 2.482 35 N HA -0.070 4.670 4.740 -0.001 0.000 0.260 35 N C -0.636 174.900 175.510 0.044 0.000 1.236 35 N CA -0.320 52.755 53.050 0.042 0.000 0.938 35 N CB 0.533 39.035 38.487 0.025 0.000 1.128 35 N HN 0.585 nan 8.380 nan 0.000 0.448 36 D N 1.257 121.691 120.400 0.057 0.000 2.720 36 D HA -0.210 4.430 4.640 -0.001 0.000 0.229 36 D C -0.291 176.041 176.300 0.053 0.000 1.198 36 D CA 1.040 55.071 54.000 0.053 0.000 0.639 36 D CB -0.637 40.180 40.800 0.028 0.000 1.003 36 D HN 0.676 nan 8.370 nan 0.000 0.411 37 D N -1.551 118.891 120.400 0.070 0.000 2.335 37 D HA 0.058 4.698 4.640 -0.001 0.000 0.284 37 D C 0.491 176.846 176.300 0.091 0.000 1.096 37 D CA -0.262 53.780 54.000 0.069 0.000 0.844 37 D CB 0.538 41.373 40.800 0.060 0.000 1.454 37 D HN 0.070 nan 8.370 nan 0.000 0.526 38 I N 1.574 122.207 120.570 0.106 0.000 2.648 38 I HA 0.076 4.246 4.170 -0.001 0.000 0.284 38 I C 0.983 177.169 176.117 0.115 0.000 1.153 38 I CA 0.705 62.075 61.300 0.117 0.000 1.426 38 I CB 1.392 39.461 38.000 0.115 0.000 1.381 38 I HN -0.015 nan 8.210 nan 0.000 0.571 39 S N 2.585 118.353 115.700 0.113 0.000 2.631 39 S HA 0.131 4.601 4.470 -0.001 0.000 0.246 39 S C 0.311 174.946 174.600 0.058 0.000 1.068 39 S CA -0.098 58.151 58.200 0.081 0.000 0.995 39 S CB 0.559 63.790 63.200 0.052 0.000 0.944 39 S HN 0.848 nan 8.310 nan 0.000 0.529 40 S N 1.219 116.981 115.700 0.105 0.000 2.596 40 S HA 0.837 5.306 4.470 -0.001 0.000 0.270 40 S C -1.555 173.231 174.600 0.311 0.000 1.155 40 S CA -1.027 57.229 58.200 0.094 0.000 0.827 40 S CB 1.580 64.677 63.200 -0.172 0.000 1.130 40 S HN 0.433 nan 8.310 nan 0.000 0.467 41 L N -1.780 119.677 121.223 0.390 0.000 2.612 41 L HA 0.710 5.050 4.340 -0.001 0.000 0.256 41 L C -1.229 175.870 176.870 0.382 0.000 0.949 41 L CA -1.255 53.841 54.840 0.428 0.000 0.867 41 L CB 1.819 43.985 42.059 0.178 0.000 1.417 41 L HN 0.723 nan 8.230 nan 0.000 0.414 42 R N 2.378 123.040 120.500 0.270 0.000 2.407 42 R HA 0.744 5.084 4.340 -0.001 0.000 0.303 42 R C -1.045 175.270 176.300 0.025 0.000 0.981 42 R CA -0.774 55.354 56.100 0.046 0.000 0.905 42 R CB 1.997 32.281 30.300 -0.028 0.000 1.099 42 R HN 0.468 nan 8.270 nan 0.000 0.459 43 I N 2.566 123.140 120.570 0.007 0.000 2.410 43 I HA 0.164 4.334 4.170 -0.001 0.000 0.286 43 I C 0.194 176.329 176.117 0.030 0.000 1.009 43 I CA -0.523 60.790 61.300 0.022 0.000 1.111 43 I CB 1.623 39.642 38.000 0.031 0.000 1.262 43 I HN 0.535 nan 8.210 nan 0.000 0.443 44 T N 5.839 120.423 114.554 0.050 0.000 2.901 44 T HA 0.054 4.404 4.350 -0.001 0.000 0.301 44 T C 0.464 175.266 174.700 0.170 0.000 1.012 44 T CA 0.011 62.163 62.100 0.087 0.000 1.135 44 T CB 0.458 69.365 68.868 0.066 0.000 0.936 44 T HN 0.519 nan 8.240 nan 0.000 0.539 45 Q N 1.434 121.294 119.800 0.100 0.000 2.304 45 Q HA 0.196 4.536 4.340 -0.001 0.000 0.315 45 Q C 1.261 177.291 176.000 0.051 0.000 1.075 45 Q CA 1.251 57.088 55.803 0.058 0.000 0.988 45 Q CB -0.185 28.567 28.738 0.023 0.000 1.146 45 Q HN 1.052 nan 8.270 nan 0.000 0.383 46 G N 2.494 111.249 108.800 -0.076 0.000 2.213 46 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.226 46 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.226 46 G C -0.760 173.760 174.900 -0.633 0.000 0.992 46 G CA 0.120 45.021 45.100 -0.331 0.000 0.632 46 G HN 0.608 nan 8.290 nan 0.000 0.511 47 Y N 0.453 120.743 120.300 -0.017 0.000 2.633 47 Y HA 0.730 5.279 4.550 -0.001 0.000 0.339 47 Y C 0.344 176.231 175.900 -0.022 0.000 1.045 47 Y CA -0.512 57.579 58.100 -0.016 0.000 1.098 47 Y CB 1.716 40.168 38.460 -0.012 0.000 1.296 47 Y HN 0.445 nan 8.280 nan 0.000 0.494 48 Q N 0.595 120.479 119.800 0.140 0.000 2.472 48 Q HA 0.882 5.221 4.340 -0.001 0.000 0.281 48 Q C -2.013 174.009 176.000 0.037 0.000 0.997 48 Q CA -1.430 54.404 55.803 0.052 0.000 0.828 48 Q CB 2.431 31.171 28.738 0.002 0.000 1.443 48 Q HN 0.732 nan 8.270 nan 0.000 0.390 49 A N 2.170 124.986 122.820 -0.007 0.000 2.318 49 A HA 0.718 5.038 4.320 -0.001 0.000 0.324 49 A C -0.766 176.768 177.584 -0.083 0.000 1.170 49 A CA -0.813 51.211 52.037 -0.023 0.000 0.810 49 A CB 0.624 19.604 19.000 -0.034 0.000 1.198 49 A HN 0.660 nan 8.150 nan 0.000 0.484 50 I N 3.639 124.168 120.570 -0.068 0.000 2.312 50 I HA 0.253 4.423 4.170 -0.001 0.000 0.290 50 I C -0.461 175.510 176.117 -0.244 0.000 1.008 50 I CA -0.153 61.028 61.300 -0.200 0.000 1.226 50 I CB 1.064 38.970 38.000 -0.157 0.000 1.371 50 I HN 0.504 nan 8.210 nan 0.000 0.468 51 L N 6.615 127.588 121.223 -0.416 0.000 2.357 51 L HA 0.455 4.795 4.340 -0.001 0.000 0.273 51 L C -1.046 175.639 176.870 -0.309 0.000 1.080 51 L CA -0.662 54.004 54.840 -0.289 0.000 0.803 51 L CB 0.709 42.458 42.059 -0.516 0.000 1.174 51 L HN 0.419 nan 8.230 nan 0.000 0.443 52 Y N 0.190 120.684 120.300 0.324 0.000 2.425 52 Y HA 0.219 4.769 4.550 -0.001 0.000 0.344 52 Y C 0.780 176.947 175.900 0.445 0.000 0.969 52 Y CA -0.729 57.623 58.100 0.421 0.000 1.052 52 Y CB 1.868 40.528 38.460 0.333 0.000 1.215 52 Y HN 0.492 nan 8.280 nan 0.000 0.451 53 Q N 0.799 120.875 119.800 0.460 0.000 2.119 53 Q HA -0.060 4.280 4.340 -0.001 0.000 0.201 53 Q C -0.416 175.667 176.000 0.139 0.000 0.972 53 Q CA 1.334 57.222 55.803 0.142 0.000 0.847 53 Q CB 0.158 28.850 28.738 -0.078 0.000 0.903 53 Q HN 0.720 nan 8.270 nan 0.000 0.433 54 D N 0.280 120.781 120.400 0.168 0.000 2.392 54 D HA 0.146 4.786 4.640 -0.001 0.000 0.246 54 D C -0.474 175.853 176.300 0.046 0.000 1.013 54 D CA -0.570 53.480 54.000 0.082 0.000 0.993 54 D CB 0.911 41.740 40.800 0.048 0.000 1.219 54 D HN -0.121 nan 8.370 nan 0.000 0.538 55 D N -0.216 120.166 120.400 -0.031 0.000 2.361 55 D HA 0.014 4.653 4.640 -0.001 0.000 0.239 55 D C 0.284 176.417 176.300 -0.278 0.000 1.200 55 D CA 0.176 54.097 54.000 -0.131 0.000 0.915 55 D CB 0.316 41.050 40.800 -0.110 0.000 1.170 55 D HN 0.237 nan 8.370 nan 0.000 0.444 56 N N 1.702 120.060 118.700 -0.570 0.000 2.725 56 N HA -0.269 4.470 4.740 -0.001 0.000 0.249 56 N C -0.129 174.870 175.510 -0.852 0.000 1.103 56 N CA 1.002 53.534 53.050 -0.862 0.000 0.707 56 N CB -1.658 36.598 38.487 -0.385 0.000 1.043 56 N HN 0.601 nan 8.380 nan 0.000 0.553 57 F N -3.320 116.442 119.950 -0.313 0.000 3.080 57 F HA -0.232 4.294 4.527 -0.000 0.000 0.292 57 F C 1.293 176.919 175.800 -0.291 0.000 0.891 57 F CA 0.492 58.010 58.000 -0.804 0.000 1.086 57 F CB -1.782 36.603 39.000 -1.025 0.000 1.095 57 F HN 0.264 nan 8.300 nan 0.000 0.633 58 G N -0.128 108.691 108.800 0.031 0.000 2.511 58 G HA2 0.728 4.687 3.960 -0.001 0.000 0.316 58 G HA3 0.728 4.687 3.960 -0.001 0.000 0.316 58 G C 0.449 175.484 174.900 0.226 0.000 1.210 58 G CA 0.199 45.372 45.100 0.121 0.000 0.969 58 G HN 1.185 nan 8.290 nan 0.000 0.492 59 G N -1.008 107.895 108.800 0.172 0.000 2.698 59 G HA2 0.334 4.293 3.960 -0.001 0.000 0.233 59 G HA3 0.334 4.293 3.960 -0.001 0.000 0.233 59 G C 0.558 175.587 174.900 0.215 0.000 1.352 59 G CA 0.106 45.297 45.100 0.153 0.000 0.879 59 G HN 2.072 nan 8.290 nan 0.000 0.567 60 A N -0.549 122.363 122.820 0.154 0.000 2.448 60 A HA 0.663 4.983 4.320 -0.001 0.000 0.239 60 A C 0.850 178.668 177.584 0.389 0.000 1.080 60 A CA 1.511 53.667 52.037 0.200 0.000 0.779 60 A CB 0.258 19.312 19.000 0.090 0.000 1.026 60 A HN 1.992 nan 8.150 nan 0.000 0.499 61 S N -1.231 114.671 115.700 0.336 0.000 2.632 61 S HA 0.837 5.307 4.470 -0.001 0.000 0.289 61 S C -0.369 174.244 174.600 0.022 0.000 1.115 61 S CA -0.350 57.910 58.200 0.101 0.000 0.889 61 S CB 2.010 65.065 63.200 -0.242 0.000 1.116 61 S HN 1.102 nan 8.310 nan 0.000 0.486 62 T N 0.596 114.891 114.554 -0.432 0.000 2.840 62 T HA 0.547 4.897 4.350 -0.001 0.000 0.317 62 T C -1.922 172.495 174.700 -0.471 0.000 1.401 62 T CA -0.369 61.450 62.100 -0.469 0.000 1.028 62 T CB 1.115 69.479 68.868 -0.840 0.000 1.317 62 T HN 0.348 nan 8.240 nan 0.000 0.495 63 V N 4.616 124.346 119.914 -0.307 0.000 2.459 63 V HA 0.588 4.707 4.120 -0.001 0.000 0.295 63 V C -0.456 175.519 176.094 -0.200 0.000 1.029 63 V CA -0.883 61.281 62.300 -0.228 0.000 0.874 63 V CB 1.595 33.335 31.823 -0.139 0.000 0.985 63 V HN 0.683 nan 8.190 nan 0.000 0.438 64 I N 5.166 125.636 120.570 -0.168 0.000 2.371 64 I HA 0.333 4.502 4.170 -0.001 0.000 0.282 64 I C 0.251 176.333 176.117 -0.059 0.000 1.031 64 I CA -0.346 60.887 61.300 -0.113 0.000 1.180 64 I CB 1.104 39.041 38.000 -0.105 0.000 1.336 64 I HN 0.845 nan 8.210 nan 0.000 0.467 65 N N 2.850 121.524 118.700 -0.043 0.000 2.204 65 N HA 0.086 4.826 4.740 -0.001 0.000 0.219 65 N C -0.134 175.372 175.510 -0.006 0.000 1.151 65 N CA -0.349 52.688 53.050 -0.021 0.000 0.867 65 N CB 0.599 39.068 38.487 -0.030 0.000 1.043 65 N HN 0.453 nan 8.380 nan 0.000 0.516 66 S N -1.759 113.941 115.700 -0.000 0.000 2.552 66 S HA 0.313 4.783 4.470 -0.001 0.000 0.272 66 S C -1.639 172.979 174.600 0.031 0.000 1.150 66 S CA -1.082 57.124 58.200 0.011 0.000 0.849 66 S CB 1.086 64.290 63.200 0.006 0.000 1.113 66 S HN -0.051 nan 8.310 nan 0.000 0.458 67 D N 2.345 122.767 120.400 0.036 0.000 2.583 67 D HA 0.102 4.741 4.640 -0.001 0.000 0.232 67 D C -0.334 176.065 176.300 0.165 0.000 1.128 67 D CA 1.057 55.113 54.000 0.093 0.000 0.859 67 D CB 0.002 40.811 40.800 0.015 0.000 1.169 67 D HN 0.528 nan 8.370 nan 0.000 0.481 68 N N 0.623 119.462 118.700 0.230 0.000 2.491 68 N HA 0.017 4.756 4.740 -0.001 0.000 0.274 68 N C 0.449 176.015 175.510 0.093 0.000 1.023 68 N CA -0.384 52.746 53.050 0.135 0.000 0.902 68 N CB 1.216 39.741 38.487 0.064 0.000 1.267 68 N HN 0.176 nan 8.380 nan 0.000 0.503 69 S N 1.438 117.109 115.700 -0.049 0.000 2.522 69 S HA 0.063 4.532 4.470 -0.001 0.000 0.227 69 S C 0.726 175.135 174.600 -0.319 0.000 0.986 69 S CA -0.117 57.806 58.200 -0.462 0.000 0.929 69 S CB -0.175 62.814 63.200 -0.352 0.000 0.769 69 S HN 0.533 nan 8.310 nan 0.000 0.529 70 c N 1.342 119.863 118.600 -0.131 0.000 3.072 70 c HA 0.356 4.926 4.570 -0.001 0.000 0.400 70 c C -0.421 173.666 174.090 -0.005 0.000 1.075 70 c CA -1.139 55.145 56.329 -0.074 0.000 1.272 70 c CB -0.430 42.034 42.510 -0.076 0.000 1.670 70 c HN 0.629 nan 8.230 nan 0.000 0.516 71 L N 5.719 126.962 121.223 0.033 0.000 2.506 71 L HA 0.181 4.521 4.340 -0.001 0.000 0.281 71 L C 1.218 178.147 176.870 0.097 0.000 1.228 71 L CA 0.563 55.457 54.840 0.089 0.000 0.850 71 L CB 0.401 42.550 42.059 0.149 0.000 1.110 71 L HN 0.815 nan 8.230 nan 0.000 0.496 72 N N 0.342 119.122 118.700 0.134 0.000 2.294 72 N HA 0.054 4.793 4.740 -0.001 0.000 0.248 72 N C 0.512 176.081 175.510 0.099 0.000 1.300 72 N CA -0.501 52.614 53.050 0.108 0.000 0.925 72 N CB 0.422 38.981 38.487 0.120 0.000 1.188 72 N HN 0.489 nan 8.380 nan 0.000 0.512 73 T N -0.332 114.255 114.554 0.054 0.000 2.778 73 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 73 T C 1.666 176.353 174.700 -0.021 0.000 1.050 73 T CA 1.834 63.944 62.100 0.017 0.000 1.137 73 T CB -0.524 68.346 68.868 0.002 0.000 0.860 73 T HN 0.597 nan 8.240 nan 0.000 0.468 74 T N -0.283 114.252 114.554 -0.031 0.000 2.904 74 T HA -0.031 4.318 4.350 -0.001 0.000 0.267 74 T C 1.203 175.646 174.700 -0.428 0.000 1.059 74 T CA 0.824 62.794 62.100 -0.216 0.000 1.137 74 T CB -0.191 68.555 68.868 -0.204 0.000 0.879 74 T HN 0.599 nan 8.240 nan 0.000 0.467 75 W N 0.778 122.084 121.300 0.010 0.000 2.940 75 W HA 0.405 5.065 4.660 -0.000 0.000 0.297 75 W C 0.606 177.136 176.519 0.018 0.000 1.149 75 W CA -0.976 56.377 57.345 0.015 0.000 1.564 75 W CB -0.015 29.452 29.460 0.012 0.000 1.010 75 W HN -0.013 nan 8.180 nan 0.000 0.578 76 N N 1.728 120.536 118.700 0.180 0.000 2.468 76 N HA -0.028 4.712 4.740 -0.001 0.000 0.265 76 N C 0.002 175.561 175.510 0.081 0.000 1.199 76 N CA 1.048 54.171 53.050 0.121 0.000 0.928 76 N CB 0.172 38.704 38.487 0.076 0.000 1.059 76 N HN -0.029 nan 8.380 nan 0.000 0.467 77 D N 1.876 122.329 120.400 0.089 0.000 2.708 77 D HA -0.181 4.459 4.640 -0.001 0.000 0.236 77 D C -0.104 176.227 176.300 0.052 0.000 1.146 77 D CA 0.651 54.690 54.000 0.065 0.000 0.662 77 D CB -0.297 40.527 40.800 0.040 0.000 1.059 77 D HN 0.644 nan 8.370 nan 0.000 0.428 78 K N -1.264 119.184 120.400 0.081 0.000 2.529 78 K HA 0.138 4.457 4.320 -0.001 0.000 0.215 78 K C 0.421 177.090 176.600 0.116 0.000 1.286 78 K CA -0.035 56.276 56.287 0.039 0.000 0.997 78 K CB 1.157 33.610 32.500 -0.078 0.000 1.063 78 K HN 0.049 nan 8.250 nan 0.000 0.590 79 V N 2.269 122.313 119.914 0.216 0.000 2.529 79 V HA 0.007 4.127 4.120 -0.001 0.000 0.292 79 V C 1.106 177.313 176.094 0.189 0.000 1.028 79 V CA 0.698 63.164 62.300 0.278 0.000 1.074 79 V CB 1.265 33.250 31.823 0.271 0.000 0.958 79 V HN 0.183 nan 8.190 nan 0.000 0.481 80 S N 1.890 117.712 115.700 0.203 0.000 2.549 80 S HA 0.213 4.682 4.470 -0.001 0.000 0.225 80 S C 0.363 175.043 174.600 0.133 0.000 1.039 80 S CA 0.300 58.580 58.200 0.132 0.000 0.942 80 S CB 0.489 63.741 63.200 0.088 0.000 0.881 80 S HN 0.957 nan 8.310 nan 0.000 0.503 81 S N 0.493 116.333 115.700 0.234 0.000 2.552 81 S HA 0.749 5.219 4.470 -0.001 0.000 0.272 81 S C -1.363 173.540 174.600 0.504 0.000 1.150 81 S CA -0.902 57.462 58.200 0.273 0.000 0.849 81 S CB 1.298 64.510 63.200 0.020 0.000 1.113 81 S HN 0.165 nan 8.310 nan 0.000 0.458 82 I N 0.577 121.477 120.570 0.550 0.000 2.894 82 I HA 0.577 4.747 4.170 -0.001 0.000 0.302 82 I C -0.718 175.692 176.117 0.488 0.000 1.188 82 I CA -0.895 60.697 61.300 0.487 0.000 1.014 82 I CB 2.661 40.793 38.000 0.221 0.000 1.242 82 I HN 0.589 nan 8.210 nan 0.000 0.430 83 R N 3.349 124.057 120.500 0.347 0.000 2.532 83 R HA 0.667 5.006 4.340 -0.001 0.000 0.297 83 R C -1.500 174.888 176.300 0.148 0.000 0.984 83 R CA -0.792 55.419 56.100 0.185 0.000 0.884 83 R CB 2.755 33.068 30.300 0.021 0.000 1.182 83 R HN 0.279 nan 8.270 nan 0.000 0.442 84 V N 5.557 125.571 119.914 0.167 0.000 2.394 84 V HA 0.521 4.641 4.120 -0.001 0.000 0.282 84 V C 0.266 176.431 176.094 0.118 0.000 1.031 84 V CA -0.525 61.854 62.300 0.131 0.000 0.881 84 V CB 1.210 33.122 31.823 0.148 0.000 0.982 84 V HN 0.652 nan 8.190 nan 0.000 0.451 85 I N 1.769 122.403 120.570 0.106 0.000 3.074 85 I HA 0.971 5.140 4.170 -0.001 0.000 0.310 85 I C 0.186 176.360 176.117 0.094 0.000 1.153 85 I CA -1.234 60.118 61.300 0.087 0.000 0.993 85 I CB 2.135 40.154 38.000 0.033 0.000 1.237 85 I HN 0.561 nan 8.210 nan 0.000 0.443 86 A N 2.678 125.519 122.820 0.035 0.000 2.466 86 A HA 0.298 4.618 4.320 -0.001 0.000 0.238 86 A C -0.238 177.280 177.584 -0.110 0.000 1.074 86 A CA -0.043 51.936 52.037 -0.097 0.000 0.774 86 A CB 0.038 18.972 19.000 -0.110 0.000 1.015 86 A HN 0.880 nan 8.150 nan 0.000 0.498 87 N N 0.000 118.583 118.700 -0.195 0.000 1.763 87 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 87 N CA 0.000 52.974 53.050 -0.126 0.000 0.885 87 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667