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 1rvf_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSAFPGEKVT ITCSATSXSV NYMHWFQQKP GTSPKLWIYS DATA SEQUENCE SSNLASGVPA RFSGSGSGTS YSLTISRMEA EDAATYYCQQ RSSYPITFGS DATA SEQUENCE GTKLEIKRAD A 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 I N 2.129 122.692 120.570 -0.012 0.000 2.680 2 I HA 0.017 4.187 4.170 0.000 0.000 0.286 2 I C -0.052 176.050 176.117 -0.024 0.000 1.144 2 I CA 0.032 61.321 61.300 -0.018 0.000 1.370 2 I CB 0.351 38.332 38.000 -0.031 0.000 1.420 2 I HN -0.174 nan 8.210 nan 0.000 0.540 3 V N 7.992 127.898 119.914 -0.013 0.000 2.427 3 V HA 0.116 4.236 4.120 0.000 0.000 0.268 3 V C 0.604 176.692 176.094 -0.009 0.000 1.046 3 V CA -0.320 61.974 62.300 -0.009 0.000 0.970 3 V CB 0.811 32.633 31.823 -0.000 0.000 1.001 3 V HN 0.464 nan 8.190 nan 0.000 0.476 4 L N 4.921 126.133 121.223 -0.018 0.000 2.439 4 L HA 0.556 4.896 4.340 0.000 0.000 0.261 4 L C 0.237 177.113 176.870 0.011 0.000 1.153 4 L CA 0.486 55.313 54.840 -0.021 0.000 0.808 4 L CB 1.777 43.807 42.059 -0.048 0.000 1.126 4 L HN 0.761 nan 8.230 nan 0.000 0.460 5 T N 2.295 116.863 114.554 0.025 0.000 3.842 5 T HA 0.172 4.522 4.350 0.000 0.000 0.336 5 T C -0.554 174.197 174.700 0.085 0.000 0.900 5 T CA -0.750 61.382 62.100 0.054 0.000 1.022 5 T CB 1.340 70.241 68.868 0.054 0.000 1.068 5 T HN 0.400 nan 8.240 nan 0.000 0.464 6 Q N 1.847 121.709 119.800 0.104 0.000 2.300 6 Q HA 0.225 4.565 4.340 0.000 0.000 0.280 6 Q C 1.018 177.109 176.000 0.150 0.000 1.033 6 Q CA 0.084 55.985 55.803 0.163 0.000 0.903 6 Q CB 1.117 29.959 28.738 0.173 0.000 1.195 6 Q HN 0.635 nan 8.270 nan 0.000 0.386 7 S N 3.256 119.064 115.700 0.180 0.000 2.499 7 S HA -0.041 4.429 4.470 0.000 0.000 0.206 7 S C -1.532 173.126 174.600 0.097 0.000 1.165 7 S CA 0.333 58.610 58.200 0.129 0.000 1.503 7 S CB -0.816 62.462 63.200 0.129 0.000 1.004 7 S HN 0.604 nan 8.310 nan 0.000 0.385 8 P HA 0.165 nan 4.420 nan 0.000 0.272 8 P C -0.172 177.171 177.300 0.072 0.000 1.248 8 P CA 0.237 63.376 63.100 0.065 0.000 0.799 8 P CB 0.337 32.069 31.700 0.054 0.000 0.997 9 A N 0.277 123.132 122.820 0.058 0.000 1.997 9 A HA 0.330 4.650 4.320 0.000 0.000 0.212 9 A C 0.897 178.513 177.584 0.053 0.000 1.178 9 A CA 0.861 52.932 52.037 0.056 0.000 0.698 9 A CB -0.324 18.702 19.000 0.043 0.000 0.842 9 A HN 0.604 nan 8.150 nan 0.000 0.458 10 I N -1.914 118.685 120.570 0.047 0.000 2.397 10 I HA 0.219 4.389 4.170 0.000 0.000 0.311 10 I C -1.377 174.759 176.117 0.031 0.000 2.151 10 I CA -0.684 60.641 61.300 0.041 0.000 0.931 10 I CB 1.010 39.028 38.000 0.030 0.000 1.653 10 I HN 0.294 nan 8.210 nan 0.000 0.634 11 M N 3.832 123.448 119.600 0.027 0.000 2.292 11 M HA 0.758 5.238 4.480 0.000 0.000 0.245 11 M C -0.216 176.085 176.300 0.003 0.000 1.959 11 M CA -0.631 54.681 55.300 0.020 0.000 1.823 11 M CB -0.137 32.479 32.600 0.026 0.000 1.473 11 M HN 0.437 nan 8.290 nan 0.000 0.906 12 S N -0.992 114.705 115.700 -0.004 0.000 2.675 12 S HA 0.755 5.225 4.470 0.000 0.000 0.297 12 S C -2.250 172.328 174.600 -0.036 0.000 1.035 12 S CA -0.287 57.886 58.200 -0.045 0.000 0.852 12 S CB 0.912 64.060 63.200 -0.087 0.000 1.051 12 S HN 1.201 nan 8.310 nan 0.000 0.451 13 A N 3.289 126.071 122.820 -0.062 0.000 2.375 13 A HA 0.745 5.065 4.320 0.000 0.000 0.291 13 A C -1.009 176.549 177.584 -0.043 0.000 1.160 13 A CA -0.448 51.586 52.037 -0.006 0.000 0.747 13 A CB 0.270 19.282 19.000 0.020 0.000 1.170 13 A HN 0.640 nan 8.150 nan 0.000 0.458 14 F N 3.741 123.694 119.950 0.004 0.000 2.578 14 F HA 0.254 4.781 4.527 0.000 0.000 0.381 14 F C -1.607 174.191 175.800 -0.003 0.000 1.069 14 F CA -0.930 57.071 58.000 0.002 0.000 1.231 14 F CB 0.560 39.560 39.000 -0.001 0.000 1.086 14 F HN 0.363 nan 8.300 nan 0.000 0.564 15 P HA 0.097 nan 4.420 nan 0.000 0.264 15 P C 0.728 178.085 177.300 0.096 0.000 1.183 15 P CA 1.131 64.283 63.100 0.086 0.000 0.763 15 P CB 0.636 32.373 31.700 0.061 0.000 0.807 16 G N 2.174 111.003 108.800 0.049 0.000 2.376 16 G HA2 -0.194 3.766 3.960 0.000 0.000 0.208 16 G HA3 -0.194 3.766 3.960 0.000 0.000 0.208 16 G C 0.001 174.917 174.900 0.025 0.000 1.032 16 G CA -0.453 44.664 45.100 0.029 0.000 0.641 16 G HN 0.549 nan 8.290 nan 0.000 0.503 17 E N 1.955 122.191 120.200 0.061 0.000 2.498 17 E HA 0.223 4.573 4.350 0.000 0.000 0.252 17 E C 0.426 177.039 176.600 0.021 0.000 1.025 17 E CA 0.272 56.706 56.400 0.057 0.000 0.938 17 E CB 0.601 30.366 29.700 0.109 0.000 0.947 17 E HN 0.430 nan 8.360 nan 0.000 0.478 18 K N 2.701 123.102 120.400 0.002 0.000 2.298 18 K HA 0.144 4.464 4.320 0.000 0.000 0.280 18 K C -0.661 175.931 176.600 -0.014 0.000 1.032 18 K CA -0.509 55.767 56.287 -0.018 0.000 0.958 18 K CB 0.655 33.139 32.500 -0.028 0.000 0.978 18 K HN 0.217 nan 8.250 nan 0.000 0.472 19 V N 1.847 121.745 119.914 -0.027 0.000 2.427 19 V HA 0.481 4.601 4.120 0.000 0.000 0.286 19 V C -0.555 175.510 176.094 -0.049 0.000 1.034 19 V CA -0.812 61.471 62.300 -0.029 0.000 0.893 19 V CB 1.278 33.087 31.823 -0.025 0.000 0.982 19 V HN 0.854 nan 8.190 nan 0.000 0.452 20 T N 4.761 119.284 114.554 -0.051 0.000 2.937 20 T HA 0.763 5.113 4.350 0.000 0.000 0.297 20 T C -0.481 174.181 174.700 -0.064 0.000 0.991 20 T CA -0.246 61.812 62.100 -0.071 0.000 0.990 20 T CB 1.557 70.397 68.868 -0.046 0.000 0.991 20 T HN 0.500 nan 8.240 nan 0.000 0.440 21 I N 1.870 122.373 120.570 -0.112 0.000 3.133 21 I HA 0.828 4.998 4.170 0.000 0.000 0.311 21 I C 0.277 176.406 176.117 0.019 0.000 1.072 21 I CA -0.766 60.510 61.300 -0.039 0.000 1.015 21 I CB 2.430 40.388 38.000 -0.071 0.000 1.233 21 I HN 0.788 nan 8.210 nan 0.000 0.473 22 T N 0.818 115.500 114.554 0.213 0.000 2.885 22 T HA 0.433 4.783 4.350 0.000 0.000 0.322 22 T C -1.546 173.428 174.700 0.456 0.000 1.387 22 T CA -0.721 61.580 62.100 0.335 0.000 1.041 22 T CB 1.315 70.295 68.868 0.187 0.000 1.287 22 T HN 0.866 nan 8.240 nan 0.000 0.491 23 C N 3.192 122.788 119.300 0.493 0.000 2.417 23 C HA 0.912 5.372 4.460 0.000 0.000 0.324 23 C C -0.272 174.844 174.990 0.211 0.000 1.240 23 C CA -0.169 59.006 59.018 0.261 0.000 1.632 23 C CB 0.525 28.310 27.740 0.076 0.000 2.241 23 C HN 1.008 nan 8.230 nan 0.000 0.499 24 S N 4.150 119.926 115.700 0.127 0.000 2.389 24 S HA 0.655 5.125 4.470 0.000 0.000 0.201 24 S C -0.194 174.443 174.600 0.063 0.000 1.422 24 S CA -0.240 58.025 58.200 0.108 0.000 1.216 24 S CB 0.634 63.889 63.200 0.092 0.000 1.130 24 S HN 1.433 nan 8.310 nan 0.000 0.465 25 A N 2.202 125.053 122.820 0.051 0.000 2.332 25 A HA 0.635 4.955 4.320 0.000 0.000 0.258 25 A C 1.619 179.219 177.584 0.027 0.000 1.087 25 A CA 0.083 52.128 52.037 0.013 0.000 0.802 25 A CB 0.031 19.015 19.000 -0.027 0.000 1.042 25 A HN 0.853 nan 8.150 nan 0.000 0.489 26 T N -0.098 114.464 114.554 0.014 0.000 2.588 26 T HA -0.039 4.311 4.350 0.000 0.000 0.261 26 T C 1.242 175.953 174.700 0.019 0.000 1.069 26 T CA 1.845 63.955 62.100 0.016 0.000 1.172 26 T CB -0.547 68.327 68.868 0.009 0.000 0.863 26 T HN 0.483 nan 8.240 nan 0.000 0.408 30 V N 4.868 124.765 119.914 -0.028 0.000 2.398 30 V HA 0.422 4.542 4.120 0.000 0.000 0.286 30 V C 0.494 176.487 176.094 -0.169 0.000 1.026 30 V CA -0.515 61.700 62.300 -0.142 0.000 0.868 30 V CB 1.677 33.337 31.823 -0.271 0.000 0.982 30 V HN 0.870 nan 8.190 nan 0.000 0.443 31 N N 3.831 122.395 118.700 -0.227 0.000 2.395 31 N HA 0.059 4.799 4.740 0.000 0.000 0.175 31 N C -0.773 173.969 175.510 -1.279 0.000 1.029 31 N CA 0.937 53.671 53.050 -0.525 0.000 0.897 31 N CB 0.293 38.598 38.487 -0.304 0.000 0.991 31 N HN 0.615 nan 8.380 nan 0.000 0.441 32 Y N 0.051 120.277 120.300 -0.123 0.000 2.322 32 Y HA 0.343 4.893 4.550 0.000 0.000 0.324 32 Y C -0.441 175.197 175.900 -0.438 0.000 1.027 32 Y CA -0.900 57.073 58.100 -0.211 0.000 1.179 32 Y CB 1.096 39.468 38.460 -0.146 0.000 1.136 32 Y HN -0.189 nan 8.280 nan 0.000 0.449 33 M N 3.944 123.344 119.600 -0.332 0.000 2.143 33 M HA 0.213 4.693 4.480 0.000 0.000 0.348 33 M C -0.927 175.325 176.300 -0.080 0.000 1.375 33 M CA -0.561 54.551 55.300 -0.313 0.000 1.124 33 M CB -0.790 31.815 32.600 0.008 0.000 1.669 33 M HN 0.551 nan 8.290 nan 0.000 0.469 34 H N 2.722 121.793 119.070 0.002 0.000 2.551 34 H HA 0.327 4.883 4.556 0.000 0.000 0.321 34 H C -1.378 174.050 175.328 0.167 0.000 1.028 34 H CA -0.355 55.820 56.048 0.212 0.000 1.215 34 H CB 0.817 30.701 29.762 0.203 0.000 1.414 34 H HN 0.641 nan 8.280 nan 0.000 0.480 35 W N 4.367 125.955 121.300 0.480 0.000 2.349 35 W HA 0.340 5.000 4.660 0.000 0.000 0.309 35 W C -0.918 175.961 176.519 0.601 0.000 1.083 35 W CA -0.518 57.119 57.345 0.487 0.000 1.224 35 W CB 0.522 30.193 29.460 0.352 0.000 1.256 35 W HN 0.406 nan 8.180 nan 0.000 0.461 36 F N 2.278 122.528 119.950 0.501 0.000 2.470 36 F HA 0.478 5.005 4.527 0.000 0.000 0.329 36 F C 0.309 176.258 175.800 0.248 0.000 1.072 36 F CA -1.150 57.105 58.000 0.425 0.000 0.989 36 F CB 1.881 41.177 39.000 0.492 0.000 1.193 36 F HN 0.197 nan 8.300 nan 0.000 0.481 37 Q N 2.051 121.893 119.800 0.070 0.000 2.416 37 Q HA 0.410 4.750 4.340 0.000 0.000 0.281 37 Q C -1.947 173.838 176.000 -0.357 0.000 1.067 37 Q CA -0.727 54.764 55.803 -0.520 0.000 0.809 37 Q CB 2.529 30.560 28.738 -1.177 0.000 1.418 37 Q HN 0.711 nan 8.270 nan 0.000 0.411 38 Q N 2.602 122.114 119.800 -0.480 0.000 2.374 38 Q HA 0.281 4.621 4.340 0.000 0.000 0.250 38 Q C -1.411 174.429 176.000 -0.267 0.000 0.918 38 Q CA -0.527 55.133 55.803 -0.239 0.000 0.778 38 Q CB 1.797 30.523 28.738 -0.019 0.000 1.328 38 Q HN 0.436 nan 8.270 nan 0.000 0.445 39 K N 3.964 124.235 120.400 -0.214 0.000 2.310 39 K HA 0.307 4.627 4.320 0.000 0.000 0.290 39 K C -2.344 174.203 176.600 -0.088 0.000 1.077 39 K CA -1.673 54.527 56.287 -0.146 0.000 0.922 39 K CB 0.735 33.166 32.500 -0.114 0.000 1.057 39 K HN 0.327 nan 8.250 nan 0.000 0.479 40 P HA -0.066 nan 4.420 nan 0.000 0.269 40 P C 0.679 177.960 177.300 -0.031 0.000 1.211 40 P CA 0.408 63.482 63.100 -0.044 0.000 0.781 40 P CB 0.435 32.112 31.700 -0.038 0.000 0.877 41 G N -0.689 108.098 108.800 -0.022 0.000 2.141 41 G HA2 -0.140 3.820 3.960 0.000 0.000 0.242 41 G HA3 -0.140 3.820 3.960 0.000 0.000 0.242 41 G C 0.105 174.998 174.900 -0.011 0.000 0.982 41 G CA 0.295 45.386 45.100 -0.015 0.000 0.662 41 G HN 0.953 nan 8.290 nan 0.000 0.527 42 T N -2.193 112.354 114.554 -0.012 0.000 2.883 42 T HA 0.747 5.097 4.350 0.000 0.000 0.296 42 T C 0.145 174.846 174.700 0.003 0.000 1.117 42 T CA 0.319 62.416 62.100 -0.005 0.000 1.006 42 T CB 1.729 70.590 68.868 -0.011 0.000 1.191 42 T HN 0.994 nan 8.240 nan 0.000 0.508 43 S N 2.499 118.208 115.700 0.014 0.000 2.564 43 S HA 0.434 4.904 4.470 0.000 0.000 0.278 43 S C -2.495 172.139 174.600 0.057 0.000 1.333 43 S CA -1.009 57.208 58.200 0.029 0.000 1.048 43 S CB -0.315 62.907 63.200 0.038 0.000 0.900 43 S HN 0.714 nan 8.310 nan 0.000 0.505 44 P HA 0.344 nan 4.420 nan 0.000 0.269 44 P C -0.774 176.644 177.300 0.196 0.000 1.209 44 P CA -0.266 62.958 63.100 0.207 0.000 0.776 44 P CB 0.290 32.150 31.700 0.267 0.000 0.876 45 K N 1.650 122.094 120.400 0.073 0.000 2.501 45 K HA 0.343 4.663 4.320 0.000 0.000 0.252 45 K C -1.008 175.433 176.600 -0.266 0.000 0.934 45 K CA -0.923 55.295 56.287 -0.114 0.000 0.797 45 K CB 0.987 33.491 32.500 0.007 0.000 1.270 45 K HN 0.195 nan 8.250 nan 0.000 0.431 46 L N 4.268 125.125 121.223 -0.610 0.000 2.852 46 L HA -0.159 4.181 4.340 0.000 0.000 0.281 46 L C 0.208 177.142 176.870 0.107 0.000 1.110 46 L CA 1.235 55.769 54.840 -0.508 0.000 1.030 46 L CB -0.783 41.093 42.059 -0.305 0.000 1.405 46 L HN 0.823 nan 8.230 nan 0.000 0.464 47 W N 4.539 125.781 121.300 -0.097 0.000 2.674 47 W HA 0.115 4.775 4.660 0.000 0.000 0.298 47 W C 0.156 176.688 176.519 0.021 0.000 1.115 47 W CA -0.253 57.074 57.345 -0.030 0.000 1.532 47 W CB 0.489 29.954 29.460 0.008 0.000 1.142 47 W HN 0.299 nan 8.180 nan 0.000 0.528 48 I N 0.706 121.469 120.570 0.323 0.000 2.439 48 I HA 0.165 4.335 4.170 0.000 0.000 0.285 48 I C -0.455 175.855 176.117 0.321 0.000 1.021 48 I CA -0.879 60.501 61.300 0.134 0.000 1.091 48 I CB 0.972 39.049 38.000 0.128 0.000 1.242 48 I HN -0.051 nan 8.210 nan 0.000 0.439 49 Y N 2.553 123.032 120.300 0.298 0.000 2.458 49 Y HA 0.677 5.227 4.550 0.000 0.000 0.322 49 Y C 0.811 176.859 175.900 0.247 0.000 1.259 49 Y CA -1.901 56.474 58.100 0.459 0.000 1.302 49 Y CB 0.187 38.890 38.460 0.406 0.000 1.314 49 Y HN 0.548 nan 8.280 nan 0.000 0.509 50 S N 0.742 116.585 115.700 0.239 0.000 3.272 50 S HA -0.282 4.188 4.470 0.000 0.000 0.355 50 S C 0.911 175.635 174.600 0.207 0.000 0.875 50 S CA 0.724 58.962 58.200 0.064 0.000 1.357 50 S CB -1.787 61.513 63.200 0.166 0.000 1.069 50 S HN 1.039 nan 8.310 nan 0.000 0.561 51 S N 0.364 116.264 115.700 0.333 0.000 1.825 51 S HA -0.371 4.099 4.470 0.000 0.000 0.220 51 S C 1.365 176.146 174.600 0.301 0.000 0.934 51 S CA 2.754 61.235 58.200 0.467 0.000 1.630 51 S CB -1.493 62.056 63.200 0.582 0.000 2.171 51 S HN 2.014 nan 8.310 nan 0.000 0.545 52 S N -0.025 115.760 115.700 0.141 0.000 2.900 52 S HA 0.361 4.831 4.470 0.000 0.000 0.253 52 S C -0.395 174.137 174.600 -0.114 0.000 1.029 52 S CA -0.523 57.687 58.200 0.017 0.000 1.096 52 S CB 0.172 63.383 63.200 0.018 0.000 1.067 52 S HN 0.493 nan 8.310 nan 0.000 0.610 53 N N 2.614 121.154 118.700 -0.267 0.000 2.414 53 N HA 0.240 4.980 4.740 0.000 0.000 0.256 53 N C -0.865 174.291 175.510 -0.590 0.000 1.029 53 N CA -0.428 52.301 53.050 -0.536 0.000 0.948 53 N CB 1.009 38.841 38.487 -1.091 0.000 1.102 53 N HN 0.265 nan 8.380 nan 0.000 0.496 54 L N 2.914 123.929 121.223 -0.347 0.000 2.638 54 L HA 0.026 4.367 4.340 0.000 0.000 0.273 54 L C 1.518 178.230 176.870 -0.263 0.000 1.147 54 L CA 0.461 55.124 54.840 -0.295 0.000 0.941 54 L CB -0.839 41.106 42.059 -0.190 0.000 1.251 54 L HN 0.570 nan 8.230 nan 0.000 0.479 55 A N 4.463 127.146 122.820 -0.228 0.000 2.125 55 A HA 0.001 4.321 4.320 0.000 0.000 0.379 55 A C 0.838 178.428 177.584 0.009 0.000 1.349 55 A CA 0.294 52.385 52.037 0.091 0.000 1.105 55 A CB -0.117 18.937 19.000 0.091 0.000 1.141 55 A HN 0.685 nan 8.150 nan 0.000 0.541 56 S N -1.655 114.063 115.700 0.030 0.000 2.475 56 S HA 0.484 4.954 4.470 0.000 0.000 0.281 56 S C 1.000 175.558 174.600 -0.071 0.000 1.198 56 S CA 0.691 58.886 58.200 -0.008 0.000 1.063 56 S CB 0.084 63.296 63.200 0.021 0.000 0.972 56 S HN 2.453 nan 8.310 nan 0.000 0.486 57 G N 2.557 111.310 108.800 -0.078 0.000 2.184 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 57 G C 0.332 175.121 174.900 -0.184 0.000 0.975 57 G CA 0.250 45.308 45.100 -0.069 0.000 0.642 57 G HN 1.922 nan 8.290 nan 0.000 0.536 58 V N -0.120 119.537 119.914 -0.427 0.000 2.381 58 V HA 0.615 4.735 4.120 0.000 0.000 0.257 58 V C -1.056 174.878 176.094 -0.266 0.000 1.057 58 V CA -1.944 59.809 62.300 -0.911 0.000 1.013 58 V CB 0.469 31.352 31.823 -1.567 0.000 1.069 58 V HN 0.147 nan 8.190 nan 0.000 0.484 59 P HA 0.127 nan 4.420 nan 0.000 0.270 59 P C 0.955 178.314 177.300 0.099 0.000 1.221 59 P CA 0.583 63.744 63.100 0.101 0.000 0.788 59 P CB 0.713 32.462 31.700 0.082 0.000 0.904 60 A N 2.317 125.128 122.820 -0.017 0.000 1.972 60 A HA -0.223 4.097 4.320 0.000 0.000 0.219 60 A C 2.040 179.576 177.584 -0.080 0.000 1.169 60 A CA 1.356 53.371 52.037 -0.037 0.000 0.635 60 A CB -0.921 18.052 19.000 -0.045 0.000 0.810 60 A HN 0.603 nan 8.150 nan 0.000 0.446 61 R N -1.255 119.128 120.500 -0.194 0.000 2.133 61 R HA -0.136 4.204 4.340 0.000 0.000 0.247 61 R C 0.117 176.302 176.300 -0.192 0.000 1.151 61 R CA 0.883 56.834 56.100 -0.249 0.000 0.971 61 R CB -0.869 29.192 30.300 -0.399 0.000 0.866 61 R HN 0.414 nan 8.270 nan 0.000 0.447 62 F N 1.350 121.282 119.950 -0.030 0.000 2.472 62 F HA 0.127 4.654 4.527 0.000 0.000 0.312 62 F C 1.364 177.105 175.800 -0.100 0.000 1.256 62 F CA 0.606 58.576 58.000 -0.051 0.000 1.275 62 F CB 0.520 39.487 39.000 -0.055 0.000 1.228 62 F HN 0.313 nan 8.300 nan 0.000 0.567 63 S N -1.245 114.526 115.700 0.118 0.000 2.569 63 S HA 0.540 5.010 4.470 0.000 0.000 0.280 63 S C -0.675 173.857 174.600 -0.113 0.000 1.044 63 S CA -0.569 57.615 58.200 -0.026 0.000 1.089 63 S CB 0.028 63.211 63.200 -0.029 0.000 1.299 63 S HN 2.040 nan 8.310 nan 0.000 0.453 64 G N -0.091 108.636 108.800 -0.122 0.000 2.352 64 G HA2 0.722 4.682 3.960 0.000 0.000 0.283 64 G HA3 0.722 4.682 3.960 0.000 0.000 0.283 64 G C -0.289 174.566 174.900 -0.075 0.000 1.308 64 G CA 0.831 45.827 45.100 -0.173 0.000 0.892 64 G HN 2.576 nan 8.290 nan 0.000 0.504 65 S N -2.560 113.126 115.700 -0.024 0.000 3.675 65 S HA 0.869 5.339 4.470 0.000 0.000 0.283 65 S C 1.124 175.734 174.600 0.017 0.000 1.163 65 S CA 1.055 59.275 58.200 0.034 0.000 1.517 65 S CB 0.360 63.541 63.200 -0.031 0.000 1.619 65 S HN 3.202 nan 8.310 nan 0.000 0.352 66 G N 0.747 109.439 108.800 -0.181 0.000 2.545 66 G HA2 0.393 4.353 3.960 0.000 0.000 0.216 66 G HA3 0.393 4.353 3.960 0.000 0.000 0.216 66 G C 0.096 174.401 174.900 -0.992 0.000 1.314 66 G CA 0.780 45.609 45.100 -0.452 0.000 0.906 66 G HN 2.812 nan 8.290 nan 0.000 0.563 67 S N -3.095 111.755 115.700 -1.415 0.000 2.684 67 S HA 0.617 5.087 4.470 0.000 0.000 0.268 67 S C 1.622 175.971 174.600 -0.419 0.000 0.982 67 S CA 0.717 58.079 58.200 -1.396 0.000 0.949 67 S CB 0.527 63.393 63.200 -0.557 0.000 1.213 67 S HN 3.427 nan 8.310 nan 0.000 0.468 68 G N 1.095 109.859 108.800 -0.060 0.000 5.059 68 G HA2 -0.392 3.568 3.960 0.000 0.000 0.336 68 G HA3 -0.392 3.568 3.960 0.000 0.000 0.336 68 G C 1.101 176.107 174.900 0.176 0.000 1.364 68 G CA 2.036 47.164 45.100 0.047 0.000 1.020 68 G HN 1.917 nan 8.290 nan 0.000 0.807 69 T N -0.137 114.507 114.554 0.149 0.000 3.252 69 T HA 0.470 4.820 4.350 0.000 0.000 0.233 69 T C 1.022 175.899 174.700 0.295 0.000 0.975 69 T CA 1.190 63.389 62.100 0.164 0.000 1.318 69 T CB -0.010 68.908 68.868 0.084 0.000 1.014 69 T HN 0.682 nan 8.240 nan 0.000 0.418 70 S N 1.280 117.114 115.700 0.222 0.000 2.433 70 S HA 0.681 5.151 4.470 0.000 0.000 0.310 70 S C -1.401 173.337 174.600 0.231 0.000 1.097 70 S CA -0.740 57.624 58.200 0.274 0.000 1.103 70 S CB 0.531 63.816 63.200 0.142 0.000 0.992 70 S HN 0.270 nan 8.310 nan 0.000 0.469 71 Y N 1.141 121.530 120.300 0.149 0.000 2.654 71 Y HA 0.774 5.324 4.550 0.000 0.000 0.328 71 Y C 1.000 177.081 175.900 0.302 0.000 1.174 71 Y CA -1.016 57.218 58.100 0.225 0.000 1.293 71 Y CB 0.956 39.612 38.460 0.326 0.000 1.464 71 Y HN 0.757 nan 8.280 nan 0.000 0.559 72 S N -0.363 115.566 115.700 0.383 0.000 2.703 72 S HA 0.751 5.221 4.470 0.000 0.000 0.273 72 S C -1.801 172.441 174.600 -0.597 0.000 1.178 72 S CA -0.927 57.275 58.200 0.003 0.000 0.838 72 S CB 1.924 65.109 63.200 -0.024 0.000 1.178 72 S HN 0.694 nan 8.310 nan 0.000 0.494 73 L N -0.348 120.469 121.223 -0.677 0.000 2.359 73 L HA 0.928 5.268 4.340 0.000 0.000 0.256 73 L C -1.346 175.345 176.870 -0.298 0.000 1.026 73 L CA 0.070 54.500 54.840 -0.682 0.000 0.828 73 L CB 2.292 43.783 42.059 -0.946 0.000 1.406 73 L HN 0.952 nan 8.230 nan 0.000 0.413 74 T N 3.053 117.511 114.554 -0.160 0.000 2.894 74 T HA 0.653 5.003 4.350 0.000 0.000 0.309 74 T C -1.114 173.620 174.700 0.058 0.000 1.208 74 T CA -0.261 61.805 62.100 -0.057 0.000 1.016 74 T CB 1.566 70.401 68.868 -0.054 0.000 1.192 74 T HN 0.468 nan 8.240 nan 0.000 0.491 75 I N 2.460 123.022 120.570 -0.014 0.000 2.642 75 I HA 0.138 4.308 4.170 0.000 0.000 0.273 75 I C 1.384 177.422 176.117 -0.131 0.000 1.208 75 I CA -0.641 60.579 61.300 -0.134 0.000 1.037 75 I CB 1.470 39.370 38.000 -0.166 0.000 1.253 75 I HN 0.803 nan 8.210 nan 0.000 0.504 76 S N 3.984 119.614 115.700 -0.115 0.000 2.476 76 S HA -0.271 4.199 4.470 0.000 0.000 0.270 76 S C 0.565 175.124 174.600 -0.068 0.000 1.029 76 S CA 1.409 59.560 58.200 -0.080 0.000 0.993 76 S CB -0.462 62.691 63.200 -0.078 0.000 0.751 76 S HN 0.826 nan 8.310 nan 0.000 0.505 77 R N -1.416 119.035 120.500 -0.082 0.000 5.297 77 R HA 0.415 4.755 4.340 0.000 0.000 0.244 77 R C -0.783 175.478 176.300 -0.065 0.000 0.965 77 R CA -0.047 56.023 56.100 -0.051 0.000 1.454 77 R CB -0.912 29.364 30.300 -0.040 0.000 1.201 77 R HN 0.307 nan 8.270 nan 0.000 0.681 78 M N 0.681 120.264 119.600 -0.027 0.000 2.198 78 M HA 0.570 5.050 4.480 0.000 0.000 0.315 78 M C -0.440 175.855 176.300 -0.009 0.000 1.134 78 M CA 0.790 56.078 55.300 -0.020 0.000 1.171 78 M CB 0.704 33.313 32.600 0.015 0.000 1.413 78 M HN 0.598 nan 8.290 nan 0.000 0.467 79 E N 1.509 121.708 120.200 -0.002 0.000 2.989 79 E HA 0.614 4.964 4.350 0.000 0.000 0.182 79 E C 0.753 177.368 176.600 0.025 0.000 0.730 79 E CA 0.076 56.483 56.400 0.011 0.000 1.204 79 E CB -0.212 29.495 29.700 0.011 0.000 1.863 79 E HN 0.754 nan 8.360 nan 0.000 0.366 80 A N 0.633 123.472 122.820 0.032 0.000 1.881 80 A HA -0.034 4.286 4.320 0.000 0.000 0.210 80 A C 1.061 178.675 177.584 0.050 0.000 1.239 80 A CA 0.460 52.515 52.037 0.030 0.000 0.629 80 A CB -0.441 18.575 19.000 0.027 0.000 0.906 80 A HN 0.445 nan 8.150 nan 0.000 0.460 81 E N 0.799 121.044 120.200 0.075 0.000 2.506 81 E HA -0.044 4.306 4.350 0.000 0.000 0.210 81 E C -0.637 176.074 176.600 0.185 0.000 1.325 81 E CA 0.688 57.158 56.400 0.117 0.000 1.273 81 E CB -0.264 29.525 29.700 0.149 0.000 1.276 81 E HN 0.553 nan 8.360 nan 0.000 0.442 82 D N 0.685 121.176 120.400 0.151 0.000 2.504 82 D HA 0.077 4.717 4.640 0.000 0.000 0.276 82 D C 0.733 177.141 176.300 0.179 0.000 1.073 82 D CA 0.288 54.426 54.000 0.229 0.000 0.905 82 D CB -0.071 40.827 40.800 0.164 0.000 1.350 82 D HN 0.220 nan 8.370 nan 0.000 0.496 83 A N 0.925 123.795 122.820 0.083 0.000 3.125 83 A HA 0.503 4.823 4.320 0.000 0.000 0.272 83 A C 0.526 178.105 177.584 -0.007 0.000 1.976 83 A CA 0.541 52.600 52.037 0.037 0.000 1.502 83 A CB -1.164 17.835 19.000 -0.001 0.000 0.959 83 A HN 0.212 nan 8.150 nan 0.000 0.608 84 A N 0.629 123.437 122.820 -0.021 0.000 2.548 84 A HA 0.924 5.244 4.320 0.000 0.000 0.262 84 A C 0.138 177.542 177.584 -0.299 0.000 1.271 84 A CA -0.377 51.532 52.037 -0.213 0.000 0.839 84 A CB 0.663 19.427 19.000 -0.394 0.000 1.381 84 A HN 0.501 nan 8.150 nan 0.000 0.468 85 T N -0.167 114.056 114.554 -0.551 0.000 2.856 85 T HA 0.645 4.995 4.350 0.000 0.000 0.283 85 T C -1.483 172.609 174.700 -1.013 0.000 1.008 85 T CA 0.045 61.809 62.100 -0.561 0.000 0.997 85 T CB 0.831 69.419 68.868 -0.468 0.000 0.992 85 T HN 0.357 nan 8.240 nan 0.000 0.454 86 Y N 0.694 120.733 120.300 -0.434 0.000 2.446 86 Y HA 0.568 5.118 4.550 0.000 0.000 0.345 86 Y C -1.017 174.683 175.900 -0.333 0.000 0.984 86 Y CA -1.132 56.792 58.100 -0.294 0.000 1.058 86 Y CB 1.679 40.151 38.460 0.020 0.000 1.220 86 Y HN 0.579 nan 8.280 nan 0.000 0.455 87 Y N 1.689 122.189 120.300 0.333 0.000 2.327 87 Y HA 0.437 4.987 4.550 0.000 0.000 0.325 87 Y C 0.146 176.084 175.900 0.064 0.000 0.999 87 Y CA -1.856 56.360 58.100 0.193 0.000 1.195 87 Y CB 0.604 39.193 38.460 0.215 0.000 1.132 87 Y HN 0.724 nan 8.280 nan 0.000 0.455 88 C N 1.536 120.682 119.300 -0.257 0.000 2.633 88 C HA 0.705 5.165 4.460 0.000 0.000 0.345 88 C C -0.103 174.617 174.990 -0.451 0.000 1.384 88 C CA -0.536 57.795 59.018 -1.146 0.000 2.418 88 C CB 1.006 27.811 27.740 -1.558 0.000 2.425 88 C HN 0.837 nan 8.230 nan 0.000 0.705 89 Q N 0.644 120.141 119.800 -0.505 0.000 2.430 89 Q HA 0.185 4.525 4.340 0.000 0.000 0.253 89 Q C -1.726 174.073 176.000 -0.335 0.000 0.945 89 Q CA -0.006 55.568 55.803 -0.382 0.000 0.964 89 Q CB 1.856 30.316 28.738 -0.464 0.000 1.460 89 Q HN 0.974 nan 8.270 nan 0.000 0.428 90 Q N 2.963 122.570 119.800 -0.320 0.000 2.235 90 Q HA 0.330 4.670 4.340 0.000 0.000 0.250 90 Q C -0.421 175.470 176.000 -0.182 0.000 0.909 90 Q CA 0.190 55.852 55.803 -0.235 0.000 0.910 90 Q CB 1.383 30.004 28.738 -0.195 0.000 1.223 90 Q HN 0.712 nan 8.270 nan 0.000 0.432 91 R N 1.561 122.014 120.500 -0.078 0.000 2.568 91 R HA 0.226 4.566 4.340 0.000 0.000 0.254 91 R C 1.518 177.806 176.300 -0.019 0.000 0.925 91 R CA 0.693 56.781 56.100 -0.020 0.000 1.025 91 R CB 0.256 30.620 30.300 0.107 0.000 1.428 91 R HN 0.665 nan 8.270 nan 0.000 0.573 92 S N -0.364 115.316 115.700 -0.032 0.000 2.344 92 S HA -0.000 4.470 4.470 0.000 0.000 0.217 92 S C 0.836 175.403 174.600 -0.055 0.000 1.033 92 S CA 1.201 59.378 58.200 -0.037 0.000 1.017 92 S CB -0.246 62.927 63.200 -0.045 0.000 0.941 92 S HN 0.330 nan 8.310 nan 0.000 0.430 93 S N -0.784 114.898 115.700 -0.030 0.000 2.608 93 S HA 0.208 4.678 4.470 0.000 0.000 0.261 93 S C 0.495 175.152 174.600 0.095 0.000 1.314 93 S CA -0.434 57.771 58.200 0.009 0.000 0.992 93 S CB 0.238 63.444 63.200 0.010 0.000 0.935 93 S HN 0.386 nan 8.310 nan 0.000 0.564 94 Y N 2.446 122.726 120.300 -0.034 0.000 2.230 94 Y HA 0.278 4.828 4.550 0.000 0.000 0.294 94 Y C -1.397 174.477 175.900 -0.042 0.000 1.120 94 Y CA 0.179 58.258 58.100 -0.035 0.000 1.129 94 Y CB -1.369 37.077 38.460 -0.024 0.000 1.040 94 Y HN 0.456 nan 8.280 nan 0.000 0.519 95 P HA -0.052 nan 4.420 nan 0.000 0.234 95 P C -0.192 177.091 177.300 -0.029 0.000 1.457 95 P CA 0.398 63.446 63.100 -0.087 0.000 0.891 95 P CB -1.612 30.049 31.700 -0.065 0.000 1.734 96 I N -0.099 120.512 120.570 0.068 0.000 3.022 96 I HA -0.241 3.929 4.170 0.000 0.000 0.227 96 I C 0.931 176.996 176.117 -0.087 0.000 0.956 96 I CA 1.251 62.560 61.300 0.014 0.000 2.499 96 I CB -0.570 37.444 38.000 0.023 0.000 0.805 96 I HN 0.220 nan 8.210 nan 0.000 0.367 97 T N 6.325 120.802 114.554 -0.128 0.000 2.848 97 T HA 0.575 4.925 4.350 0.000 0.000 0.285 97 T C -0.291 174.290 174.700 -0.199 0.000 0.995 97 T CA -0.633 61.404 62.100 -0.105 0.000 0.970 97 T CB 0.878 69.713 68.868 -0.055 0.000 0.976 97 T HN 0.230 nan 8.240 nan 0.000 0.441 98 F N 2.301 122.132 119.950 -0.199 0.000 2.390 98 F HA 0.555 5.082 4.527 0.000 0.000 0.307 98 F C 1.863 177.558 175.800 -0.176 0.000 1.227 98 F CA 0.642 58.490 58.000 -0.255 0.000 1.179 98 F CB 0.348 39.125 39.000 -0.372 0.000 1.280 98 F HN 0.866 nan 8.300 nan 0.000 0.548 99 G N -0.184 108.669 108.800 0.088 0.000 2.608 99 G HA2 0.280 4.240 3.960 0.000 0.000 0.212 99 G HA3 0.280 4.240 3.960 0.000 0.000 0.212 99 G C 0.703 175.670 174.900 0.112 0.000 1.572 99 G CA 0.470 45.599 45.100 0.048 0.000 1.064 99 G HN 0.701 nan 8.290 nan 0.000 0.556 100 S N -2.689 113.102 115.700 0.152 0.000 3.393 100 S HA 0.529 4.999 4.470 0.000 0.000 0.209 100 S C 0.795 175.519 174.600 0.206 0.000 0.897 100 S CA 1.039 59.326 58.200 0.144 0.000 0.825 100 S CB 0.670 63.928 63.200 0.096 0.000 0.898 100 S HN 2.200 nan 8.310 nan 0.000 0.615 101 G N 1.295 110.193 108.800 0.164 0.000 2.315 101 G HA2 0.238 4.198 3.960 0.000 0.000 0.197 101 G HA3 0.238 4.198 3.960 0.000 0.000 0.197 101 G C -0.748 174.200 174.900 0.080 0.000 2.750 101 G CA -0.455 44.695 45.100 0.083 0.000 0.960 101 G HN 0.408 nan 8.290 nan 0.000 0.557 102 T N 3.372 118.010 114.554 0.140 0.000 3.185 102 T HA 0.200 4.550 4.350 0.000 0.000 0.287 102 T C 0.698 175.499 174.700 0.169 0.000 1.051 102 T CA -0.145 62.049 62.100 0.157 0.000 1.051 102 T CB 0.778 69.763 68.868 0.194 0.000 1.034 102 T HN 0.368 nan 8.240 nan 0.000 0.685 103 K N 3.979 124.426 120.400 0.077 0.000 2.361 103 K HA 0.062 4.382 4.320 0.000 0.000 0.283 103 K C -0.094 176.567 176.600 0.103 0.000 1.078 103 K CA -0.607 55.703 56.287 0.039 0.000 1.041 103 K CB -0.049 32.451 32.500 -0.001 0.000 0.932 103 K HN 0.368 nan 8.250 nan 0.000 0.462 104 L N 4.428 125.773 121.223 0.203 0.000 2.410 104 L HA 0.186 4.526 4.340 0.000 0.000 0.273 104 L C -0.121 176.804 176.870 0.091 0.000 1.152 104 L CA 0.598 55.560 54.840 0.203 0.000 0.855 104 L CB 0.603 42.909 42.059 0.411 0.000 1.129 104 L HN 0.463 nan 8.230 nan 0.000 0.463 105 E N 3.731 123.962 120.200 0.052 0.000 2.222 105 E HA 0.367 4.717 4.350 0.000 0.000 0.267 105 E C -1.153 175.431 176.600 -0.027 0.000 0.884 105 E CA -0.739 55.663 56.400 0.002 0.000 0.764 105 E CB 2.080 31.773 29.700 -0.012 0.000 1.169 105 E HN 0.551 nan 8.360 nan 0.000 0.413 106 I N 2.418 122.952 120.570 -0.060 0.000 2.428 106 I HA 0.256 4.426 4.170 0.000 0.000 0.296 106 I C -0.552 175.424 176.117 -0.235 0.000 0.985 106 I CA -0.372 60.862 61.300 -0.110 0.000 1.260 106 I CB 0.541 38.492 38.000 -0.080 0.000 1.389 106 I HN 0.207 nan 8.210 nan 0.000 0.484 107 K N 7.415 127.574 120.400 -0.402 0.000 2.292 107 K HA 0.598 4.918 4.320 0.000 0.000 0.257 107 K C -0.766 175.288 176.600 -0.911 0.000 0.940 107 K CA -0.769 54.956 56.287 -0.938 0.000 0.811 107 K CB 2.605 34.083 32.500 -1.705 0.000 1.120 107 K HN 0.706 nan 8.250 nan 0.000 0.428 108 R N 0.359 120.450 120.500 -0.682 0.000 2.846 108 R HA 0.661 5.001 4.340 0.000 0.000 0.263 108 R C -1.118 175.208 176.300 0.044 0.000 1.080 108 R CA -0.652 55.346 56.100 -0.170 0.000 0.961 108 R CB 1.054 31.308 30.300 -0.076 0.000 1.231 108 R HN 0.591 nan 8.270 nan 0.000 0.465 109 A N 0.465 123.380 122.820 0.158 0.000 2.310 109 A HA 0.276 4.596 4.320 0.000 0.000 0.260 109 A C -0.782 176.850 177.584 0.080 0.000 1.112 109 A CA -0.253 51.879 52.037 0.157 0.000 0.804 109 A CB 0.021 19.091 19.000 0.117 0.000 1.081 109 A HN 0.752 nan 8.150 nan 0.000 0.499 110 D N 0.234 120.678 120.400 0.072 0.000 2.233 110 D HA 0.533 5.173 4.640 0.000 0.000 0.240 110 D C -0.030 176.290 176.300 0.033 0.000 1.074 110 D CA 0.325 54.352 54.000 0.045 0.000 0.838 110 D CB 1.759 42.589 40.800 0.049 0.000 1.124 110 D HN 0.676 nan 8.370 nan 0.000 0.475 111 A N 0.000 122.833 122.820 0.022 0.000 2.254 111 A HA 0.000 4.320 4.320 0.000 0.000 0.244 111 A CA 0.000 52.047 52.037 0.017 0.000 0.836 111 A CB 0.000 19.009 19.000 0.015 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486