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 2eff_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDSEFHRLA DQLWLTIEER LDDWDGDSDI DCEINGGVLT ITFENGSKII DATA SEQUENCE INRQEPLHQV WLATKQGGYH FDLKGDEWIC DRSGETFWDL LEQAATQQAG DATA SEQUENCE ETVSFR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 N N 0.717 119.296 118.700 -0.202 0.000 2.216 2 N HA -0.118 4.623 4.740 0.002 0.000 0.183 2 N C 0.611 175.897 175.510 -0.374 0.000 1.017 2 N CA 1.736 54.549 53.050 -0.396 0.000 0.861 2 N CB 0.025 38.073 38.487 -0.731 0.000 0.986 2 N HN 0.324 nan 8.380 nan 0.000 0.428 3 D N 0.093 120.355 120.400 -0.229 0.000 2.084 3 D HA -0.140 4.501 4.640 0.002 0.000 0.194 3 D C 2.210 178.330 176.300 -0.300 0.000 0.990 3 D CA 1.384 55.281 54.000 -0.172 0.000 0.826 3 D CB -0.525 40.242 40.800 -0.054 0.000 0.971 3 D HN 0.251 nan 8.370 nan 0.000 0.453 4 S N 0.501 116.137 115.700 -0.107 0.000 2.382 4 S HA -0.133 4.339 4.470 0.002 0.000 0.228 4 S C 1.742 176.339 174.600 -0.005 0.000 1.027 4 S CA 0.794 58.995 58.200 0.001 0.000 0.991 4 S CB -0.222 63.002 63.200 0.040 0.000 0.823 4 S HN 0.139 nan 8.310 nan 0.000 0.469 5 E N 0.677 120.859 120.200 -0.031 0.000 2.106 5 E HA -0.046 4.305 4.350 0.002 0.000 0.192 5 E C 1.692 178.312 176.600 0.033 0.000 0.984 5 E CA 0.769 57.162 56.400 -0.012 0.000 0.806 5 E CB -0.484 29.189 29.700 -0.044 0.000 0.750 5 E HN 0.648 nan 8.360 nan 0.000 0.458 6 F N 1.890 121.775 119.950 -0.109 0.000 2.069 6 F HA -0.234 4.294 4.527 0.002 0.000 0.298 6 F C 2.158 177.995 175.800 0.062 0.000 1.113 6 F CA 2.005 60.004 58.000 -0.001 0.000 1.214 6 F CB -0.574 38.423 39.000 -0.004 0.000 0.978 6 F HN 0.124 nan 8.300 nan 0.000 0.474 7 H N -0.989 118.062 119.070 -0.032 0.000 2.353 7 H HA -0.143 4.415 4.556 0.003 0.000 0.300 7 H C 2.489 177.714 175.328 -0.171 0.000 1.090 7 H CA 1.271 57.210 56.048 -0.181 0.000 1.327 7 H CB -0.218 29.517 29.762 -0.045 0.000 1.383 7 H HN 0.195 nan 8.280 nan 0.000 0.508 8 R N 1.157 121.684 120.500 0.044 0.000 2.070 8 R HA -0.119 4.222 4.340 0.002 0.000 0.233 8 R C 2.070 178.385 176.300 0.025 0.000 1.137 8 R CA 1.419 57.534 56.100 0.026 0.000 0.945 8 R CB -0.234 30.084 30.300 0.031 0.000 0.845 8 R HN 0.310 nan 8.270 nan 0.000 0.430 9 L N 0.196 121.446 121.223 0.044 0.000 2.109 9 L HA -0.028 4.313 4.340 0.002 0.000 0.207 9 L C 2.764 179.787 176.870 0.256 0.000 1.086 9 L CA 1.031 55.975 54.840 0.174 0.000 0.760 9 L CB -0.551 41.607 42.059 0.164 0.000 0.910 9 L HN 0.301 nan 8.230 nan 0.000 0.437 10 A N 0.031 122.853 122.820 0.003 0.000 1.930 10 A HA -0.215 4.106 4.320 0.002 0.000 0.217 10 A C 1.881 179.350 177.584 -0.191 0.000 1.175 10 A CA 1.880 53.747 52.037 -0.282 0.000 0.627 10 A CB -0.459 18.005 19.000 -0.893 0.000 0.815 10 A HN 0.303 nan 8.150 nan 0.000 0.443 11 D N -1.021 119.276 120.400 -0.172 0.000 2.144 11 D HA -0.135 4.506 4.640 0.002 0.000 0.199 11 D C 2.080 178.428 176.300 0.079 0.000 0.984 11 D CA 1.577 55.525 54.000 -0.088 0.000 0.834 11 D CB -0.246 40.507 40.800 -0.080 0.000 0.955 11 D HN 0.485 nan 8.370 nan 0.000 0.465 12 Q N 0.363 120.225 119.800 0.103 0.000 2.124 12 Q HA -0.052 4.289 4.340 0.002 0.000 0.202 12 Q C 2.112 178.249 176.000 0.228 0.000 0.977 12 Q CA 0.848 56.745 55.803 0.156 0.000 0.850 12 Q CB -0.395 28.440 28.738 0.161 0.000 0.901 12 Q HN 0.390 nan 8.270 nan 0.000 0.429 13 L N -1.117 120.257 121.223 0.251 0.000 2.046 13 L HA -0.153 4.188 4.340 0.002 0.000 0.208 13 L C 2.057 179.068 176.870 0.235 0.000 1.077 13 L CA 1.295 56.262 54.840 0.213 0.000 0.747 13 L CB -0.379 41.601 42.059 -0.132 0.000 0.896 13 L HN 0.447 nan 8.230 nan 0.000 0.432 14 W N -0.321 120.928 121.300 -0.086 0.000 2.335 14 W HA -0.284 4.377 4.660 0.001 0.000 0.311 14 W C 2.481 179.007 176.519 0.012 0.000 1.213 14 W CA 1.101 58.411 57.345 -0.058 0.000 1.274 14 W CB -0.160 29.252 29.460 -0.080 0.000 1.148 14 W HN 0.321 nan 8.180 nan 0.000 0.498 15 L N 0.713 122.081 121.223 0.241 0.000 2.046 15 L HA -0.168 4.174 4.340 0.002 0.000 0.208 15 L C 2.246 179.180 176.870 0.107 0.000 1.077 15 L CA 2.323 57.247 54.840 0.139 0.000 0.747 15 L CB -1.232 40.895 42.059 0.113 0.000 0.896 15 L HN -0.261 nan 8.230 nan 0.000 0.432 16 T N -0.065 114.587 114.554 0.164 0.000 2.788 16 T HA -0.119 4.232 4.350 0.002 0.000 0.268 16 T C 1.960 176.750 174.700 0.150 0.000 1.044 16 T CA 1.960 64.146 62.100 0.143 0.000 1.139 16 T CB -0.293 68.725 68.868 0.250 0.000 0.867 16 T HN 0.331 nan 8.240 nan 0.000 0.454 17 I N 0.731 121.448 120.570 0.244 0.000 2.202 17 I HA -0.128 4.043 4.170 0.002 0.000 0.242 17 I C 2.610 178.751 176.117 0.040 0.000 1.091 17 I CA 1.297 62.711 61.300 0.190 0.000 1.368 17 I CB -0.348 37.687 38.000 0.058 0.000 1.058 17 I HN 0.267 nan 8.210 nan 0.000 0.410 18 E N 0.766 120.966 120.200 0.000 0.000 2.058 18 E HA -0.263 4.088 4.350 0.002 0.000 0.194 18 E C 2.114 178.706 176.600 -0.014 0.000 0.997 18 E CA 1.517 57.911 56.400 -0.011 0.000 0.801 18 E CB -0.043 29.663 29.700 0.010 0.000 0.746 18 E HN 0.489 nan 8.360 nan 0.000 0.450 19 E N 0.174 120.359 120.200 -0.026 0.000 2.072 19 E HA -0.139 4.212 4.350 0.002 0.000 0.191 19 E C 2.186 178.716 176.600 -0.117 0.000 0.985 19 E CA 0.592 56.959 56.400 -0.054 0.000 0.801 19 E CB 0.006 29.672 29.700 -0.058 0.000 0.750 19 E HN 0.141 nan 8.360 nan 0.000 0.452 20 R N 0.406 120.763 120.500 -0.238 0.000 2.081 20 R HA -0.077 4.265 4.340 0.002 0.000 0.235 20 R C 2.366 178.547 176.300 -0.199 0.000 1.131 20 R CA 0.936 56.707 56.100 -0.548 0.000 0.960 20 R CB -0.186 29.337 30.300 -1.295 0.000 0.856 20 R HN 0.192 nan 8.270 nan 0.000 0.436 21 L N 0.923 122.149 121.223 0.006 0.000 2.313 21 L HA -0.109 4.232 4.340 0.002 0.000 0.214 21 L C 2.211 179.163 176.870 0.137 0.000 1.119 21 L CA 0.809 55.738 54.840 0.148 0.000 0.809 21 L CB -0.423 41.674 42.059 0.063 0.000 0.933 21 L HN 0.327 nan 8.230 nan 0.000 0.449 22 D N -0.370 120.069 120.400 0.065 0.000 2.277 22 D HA -0.204 4.438 4.640 0.002 0.000 0.208 22 D C 1.073 177.422 176.300 0.082 0.000 0.962 22 D CA 0.891 54.929 54.000 0.064 0.000 0.865 22 D CB 0.013 40.828 40.800 0.025 0.000 0.939 22 D HN 0.283 nan 8.370 nan 0.000 0.510 23 D N -0.133 120.311 120.400 0.074 0.000 2.325 23 D HA -0.037 4.605 4.640 0.002 0.000 0.225 23 D C -0.058 176.322 176.300 0.134 0.000 1.096 23 D CA -0.331 53.703 54.000 0.057 0.000 0.844 23 D CB -0.099 40.695 40.800 -0.011 0.000 0.925 23 D HN 0.387 nan 8.370 nan 0.000 0.513 24 W N 3.109 124.431 121.300 0.036 0.000 2.381 24 W HA -0.020 4.641 4.660 0.002 0.000 0.321 24 W C 0.387 176.936 176.519 0.051 0.000 1.407 24 W CA 0.016 57.412 57.345 0.085 0.000 1.274 24 W CB 0.754 30.279 29.460 0.108 0.000 1.310 24 W HN 0.036 nan 8.180 nan 0.000 0.551 25 D N 3.412 123.425 120.400 -0.645 0.000 2.441 25 D HA 0.076 4.718 4.640 0.002 0.000 0.210 25 D C 1.101 176.907 176.300 -0.824 0.000 1.102 25 D CA -0.128 53.538 54.000 -0.557 0.000 0.840 25 D CB -0.239 40.366 40.800 -0.325 0.000 0.990 25 D HN 0.355 nan 8.370 nan 0.000 0.505 26 G N 0.798 108.561 108.800 -1.728 0.000 2.583 26 G HA2 -0.018 3.944 3.960 0.002 0.000 0.275 26 G HA3 -0.018 3.944 3.960 0.002 0.000 0.275 26 G C 0.562 175.264 174.900 -0.329 0.000 1.342 26 G CA -0.178 44.311 45.100 -1.018 0.000 1.030 26 G HN -0.116 nan 8.290 nan 0.000 0.520 27 D N -0.494 119.885 120.400 -0.034 0.000 2.149 27 D HA -0.028 4.613 4.640 0.002 0.000 0.201 27 D C 1.479 177.897 176.300 0.196 0.000 0.972 27 D CA 0.793 54.834 54.000 0.069 0.000 0.835 27 D CB -0.158 40.682 40.800 0.067 0.000 0.966 27 D HN 0.189 nan 8.370 nan 0.000 0.476 28 S N 1.488 117.412 115.700 0.374 0.000 2.572 28 S HA 0.050 4.521 4.470 0.002 0.000 0.279 28 S C -0.039 174.805 174.600 0.406 0.000 1.341 28 S CA -0.408 58.006 58.200 0.358 0.000 1.043 28 S CB 0.883 64.294 63.200 0.352 0.000 0.887 28 S HN 0.056 nan 8.310 nan 0.000 0.516 29 D N 2.370 122.898 120.400 0.213 0.000 2.336 29 D HA 0.308 4.949 4.640 0.002 0.000 0.249 29 D C -0.299 176.011 176.300 0.017 0.000 1.213 29 D CA 0.209 54.296 54.000 0.145 0.000 0.870 29 D CB 0.456 41.306 40.800 0.083 0.000 1.076 29 D HN 0.316 nan 8.370 nan 0.000 0.483 30 I N 1.047 121.580 120.570 -0.063 0.000 2.436 30 I HA 0.282 4.453 4.170 0.002 0.000 0.289 30 I C 0.357 176.324 176.117 -0.251 0.000 1.010 30 I CA -0.602 60.487 61.300 -0.351 0.000 1.098 30 I CB 1.885 39.470 38.000 -0.693 0.000 1.266 30 I HN 0.266 nan 8.210 nan 0.000 0.434 31 D N 4.425 124.652 120.400 -0.289 0.000 2.252 31 D HA 0.604 5.246 4.640 0.002 0.000 0.245 31 D C -0.989 175.192 176.300 -0.199 0.000 1.009 31 D CA -0.345 53.551 54.000 -0.173 0.000 0.870 31 D CB 2.346 43.076 40.800 -0.116 0.000 1.251 31 D HN 0.682 nan 8.370 nan 0.000 0.460 32 C N 2.030 121.256 119.300 -0.123 0.000 2.441 32 C HA 0.812 5.273 4.460 0.002 0.000 0.318 32 C C -1.382 173.566 174.990 -0.070 0.000 1.222 32 C CA -0.369 58.581 59.018 -0.113 0.000 1.474 32 C CB 0.512 28.195 27.740 -0.095 0.000 2.125 32 C HN 0.696 nan 8.230 nan 0.000 0.479 33 E N 3.459 123.621 120.200 -0.062 0.000 2.340 33 E HA 0.492 4.844 4.350 0.002 0.000 0.273 33 E C -1.380 175.212 176.600 -0.013 0.000 0.891 33 E CA -0.465 55.917 56.400 -0.029 0.000 0.757 33 E CB 2.572 32.260 29.700 -0.021 0.000 1.231 33 E HN 0.758 nan 8.360 nan 0.000 0.439 34 I N 1.540 122.118 120.570 0.015 0.000 2.389 34 I HA 0.325 4.497 4.170 0.002 0.000 0.288 34 I C -1.479 174.671 176.117 0.055 0.000 0.999 34 I CA -0.241 61.091 61.300 0.053 0.000 1.129 34 I CB 0.627 38.681 38.000 0.092 0.000 1.288 34 I HN 0.356 nan 8.210 nan 0.000 0.444 35 N N 5.232 123.970 118.700 0.063 0.000 2.480 35 N HA 0.573 5.314 4.740 0.002 0.000 0.289 35 N C 0.026 175.570 175.510 0.057 0.000 1.073 35 N CA -0.251 52.828 53.050 0.049 0.000 0.885 35 N CB 1.991 40.499 38.487 0.036 0.000 1.421 35 N HN 0.900 nan 8.380 nan 0.000 0.503 36 G N 1.335 110.162 108.800 0.043 0.000 2.283 36 G HA2 -0.093 3.868 3.960 0.002 0.000 0.280 36 G HA3 -0.093 3.868 3.960 0.002 0.000 0.280 36 G C 1.023 175.952 174.900 0.049 0.000 1.029 36 G CA 0.824 45.944 45.100 0.033 0.000 0.840 36 G HN 1.408 nan 8.290 nan 0.000 0.505 37 G N -3.268 105.579 108.800 0.080 0.000 2.179 37 G HA2 -0.066 3.895 3.960 0.002 0.000 0.260 37 G HA3 -0.066 3.895 3.960 0.002 0.000 0.260 37 G C 0.463 175.536 174.900 0.289 0.000 0.977 37 G CA 0.554 45.725 45.100 0.117 0.000 0.641 37 G HN 1.639 nan 8.290 nan 0.000 0.533 38 V N 1.835 121.880 119.914 0.218 0.000 2.465 38 V HA 0.572 4.693 4.120 0.002 0.000 0.279 38 V C 0.898 177.089 176.094 0.162 0.000 1.045 38 V CA -0.553 61.889 62.300 0.237 0.000 0.938 38 V CB 1.646 33.551 31.823 0.137 0.000 0.986 38 V HN 0.306 nan 8.190 nan 0.000 0.467 39 L N 4.311 125.565 121.223 0.052 0.000 2.292 39 L HA 0.493 4.835 4.340 0.002 0.000 0.284 39 L C 0.187 177.015 176.870 -0.069 0.000 1.065 39 L CA 0.024 54.796 54.840 -0.114 0.000 0.806 39 L CB 1.533 43.341 42.059 -0.419 0.000 1.175 39 L HN 0.616 nan 8.230 nan 0.000 0.431 40 T N 4.428 118.949 114.554 -0.054 0.000 2.815 40 T HA 0.527 4.879 4.350 0.002 0.000 0.289 40 T C -0.138 174.509 174.700 -0.088 0.000 1.000 40 T CA -0.324 61.752 62.100 -0.040 0.000 0.958 40 T CB 0.900 69.760 68.868 -0.012 0.000 0.944 40 T HN 0.251 nan 8.240 nan 0.000 0.442 41 I N 3.178 123.683 120.570 -0.108 0.000 2.331 41 I HA 0.353 4.524 4.170 0.002 0.000 0.292 41 I C 0.382 176.320 176.117 -0.299 0.000 0.998 41 I CA -0.389 60.763 61.300 -0.246 0.000 1.267 41 I CB 1.276 39.119 38.000 -0.260 0.000 1.386 41 I HN 0.471 nan 8.210 nan 0.000 0.476 42 T N 5.972 120.280 114.554 -0.410 0.000 2.841 42 T HA 0.584 4.935 4.350 0.002 0.000 0.283 42 T C -0.531 173.887 174.700 -0.470 0.000 1.000 42 T CA -0.383 61.556 62.100 -0.268 0.000 0.977 42 T CB 1.005 69.805 68.868 -0.114 0.000 0.979 42 T HN 0.102 nan 8.240 nan 0.000 0.446 43 F N 0.607 120.525 119.950 -0.055 0.000 2.497 43 F HA 0.412 4.941 4.527 0.003 0.000 0.331 43 F C 1.833 177.614 175.800 -0.031 0.000 1.060 43 F CA -0.998 56.966 58.000 -0.061 0.000 0.989 43 F CB 1.065 40.021 39.000 -0.072 0.000 1.245 43 F HN 0.607 nan 8.300 nan 0.000 0.486 44 E N 0.287 120.590 120.200 0.172 0.000 2.204 44 E HA -0.197 4.154 4.350 0.002 0.000 0.195 44 E C 1.173 177.824 176.600 0.086 0.000 0.990 44 E CA 1.151 57.610 56.400 0.098 0.000 0.821 44 E CB -0.129 29.626 29.700 0.092 0.000 0.750 44 E HN 0.520 nan 8.360 nan 0.000 0.477 45 N N -0.577 118.184 118.700 0.101 0.000 2.449 45 N HA 0.005 4.746 4.740 0.002 0.000 0.191 45 N C 1.064 176.609 175.510 0.059 0.000 1.161 45 N CA 0.909 53.994 53.050 0.059 0.000 0.863 45 N CB 0.535 39.040 38.487 0.030 0.000 0.980 45 N HN 0.155 nan 8.380 nan 0.000 0.458 46 G N -0.546 108.303 108.800 0.082 0.000 2.199 46 G HA2 -0.319 3.642 3.960 0.002 0.000 0.254 46 G HA3 -0.319 3.642 3.960 0.002 0.000 0.254 46 G C 0.205 175.157 174.900 0.086 0.000 0.982 46 G CA 0.450 45.590 45.100 0.067 0.000 0.632 46 G HN 0.870 nan 8.290 nan 0.000 0.529 47 S N -0.290 115.479 115.700 0.114 0.000 2.614 47 S HA 0.737 5.209 4.470 0.002 0.000 0.265 47 S C 0.025 174.773 174.600 0.246 0.000 1.303 47 S CA 0.421 58.690 58.200 0.116 0.000 1.000 47 S CB 1.908 65.121 63.200 0.023 0.000 0.935 47 S HN 0.583 nan 8.310 nan 0.000 0.551 48 K N 0.045 120.567 120.400 0.203 0.000 2.509 48 K HA 0.610 4.931 4.320 0.002 0.000 0.266 48 K C -1.347 175.384 176.600 0.218 0.000 0.987 48 K CA -0.677 55.746 56.287 0.227 0.000 0.868 48 K CB 1.904 34.469 32.500 0.108 0.000 1.421 48 K HN 0.601 nan 8.250 nan 0.000 0.444 49 I N 2.562 123.261 120.570 0.215 0.000 2.466 49 I HA 0.410 4.581 4.170 0.002 0.000 0.289 49 I C -0.921 175.247 176.117 0.085 0.000 1.026 49 I CA -0.750 60.641 61.300 0.151 0.000 1.078 49 I CB 1.574 39.684 38.000 0.184 0.000 1.249 49 I HN 0.363 nan 8.210 nan 0.000 0.429 50 I N 7.004 127.632 120.570 0.096 0.000 2.474 50 I HA 0.501 4.672 4.170 0.002 0.000 0.294 50 I C -0.765 175.418 176.117 0.111 0.000 1.005 50 I CA -0.558 60.793 61.300 0.085 0.000 1.113 50 I CB 2.062 40.125 38.000 0.105 0.000 1.289 50 I HN 0.336 nan 8.210 nan 0.000 0.436 51 I N 6.248 126.850 120.570 0.053 0.000 2.466 51 I HA 0.423 4.594 4.170 0.002 0.000 0.289 51 I C -0.826 175.390 176.117 0.166 0.000 1.026 51 I CA -0.351 60.981 61.300 0.053 0.000 1.078 51 I CB 1.588 39.457 38.000 -0.217 0.000 1.249 51 I HN 0.638 nan 8.210 nan 0.000 0.429 52 N N 4.500 123.394 118.700 0.324 0.000 2.647 52 N HA 0.536 5.278 4.740 0.002 0.000 0.266 52 N C -1.081 174.602 175.510 0.287 0.000 1.373 52 N CA -1.267 52.009 53.050 0.378 0.000 0.807 52 N CB 1.189 39.793 38.487 0.195 0.000 1.513 52 N HN 0.337 nan 8.380 nan 0.000 0.505 53 R N -0.430 120.143 120.500 0.121 0.000 2.349 53 R HA 0.299 4.641 4.340 0.002 0.000 0.299 53 R C -0.711 175.499 176.300 -0.150 0.000 1.027 53 R CA -0.573 55.547 56.100 0.033 0.000 0.958 53 R CB 0.799 31.082 30.300 -0.029 0.000 1.047 53 R HN 0.508 nan 8.270 nan 0.000 0.468 54 Q N 2.410 122.037 119.800 -0.287 0.000 2.560 54 Q HA 0.083 4.424 4.340 0.002 0.000 0.238 54 Q C 0.186 175.895 176.000 -0.486 0.000 1.079 54 Q CA -0.006 55.453 55.803 -0.573 0.000 0.866 54 Q CB 0.783 28.877 28.738 -1.074 0.000 1.153 54 Q HN 0.514 nan 8.270 nan 0.000 0.530 55 E N 2.646 122.632 120.200 -0.356 0.000 2.058 55 E HA -0.152 4.200 4.350 0.002 0.000 0.194 55 E C -0.974 175.256 176.600 -0.617 0.000 0.997 55 E CA 1.476 57.628 56.400 -0.414 0.000 0.801 55 E CB -0.840 28.791 29.700 -0.115 0.000 0.746 55 E HN 0.544 nan 8.360 nan 0.000 0.450 56 P HA -0.166 nan 4.420 nan 0.000 0.216 56 P C 1.543 178.458 177.300 -0.642 0.000 1.154 56 P CA 1.368 64.204 63.100 -0.440 0.000 0.865 56 P CB -0.202 31.337 31.700 -0.270 0.000 0.789 57 L N -3.131 117.751 121.223 -0.568 0.000 2.592 57 L HA 0.128 4.469 4.340 0.002 0.000 0.227 57 L C 0.216 176.796 176.870 -0.484 0.000 1.127 57 L CA 0.037 54.631 54.840 -0.410 0.000 0.884 57 L CB -1.410 40.565 42.059 -0.141 0.000 1.065 57 L HN 0.125 nan 8.230 nan 0.000 0.457 58 H N -0.773 117.938 119.070 -0.598 0.000 2.713 58 H HA -0.179 4.379 4.556 0.002 0.000 0.311 58 H C 0.121 175.273 175.328 -0.293 0.000 1.175 58 H CA 0.265 55.739 56.048 -0.957 0.000 1.143 58 H CB -1.696 27.834 29.762 -0.387 0.000 1.434 58 H HN 0.520 nan 8.280 nan 0.000 0.418 59 Q N -0.080 119.663 119.800 -0.095 0.000 2.387 59 Q HA 0.680 5.022 4.340 0.002 0.000 0.273 59 Q C -0.459 175.818 176.000 0.462 0.000 1.089 59 Q CA -1.166 54.884 55.803 0.411 0.000 0.824 59 Q CB 3.340 32.336 28.738 0.430 0.000 1.367 59 Q HN 0.097 nan 8.270 nan 0.000 0.443 60 V N 1.485 121.734 119.914 0.558 0.000 2.435 60 V HA 0.402 4.523 4.120 0.002 0.000 0.290 60 V C -1.115 175.404 176.094 0.709 0.000 1.030 60 V CA -0.579 61.899 62.300 0.296 0.000 0.881 60 V CB 0.946 32.556 31.823 -0.356 0.000 0.983 60 V HN 0.629 nan 8.190 nan 0.000 0.445 61 W N 4.639 126.104 121.300 0.276 0.000 2.627 61 W HA 0.716 5.377 4.660 0.002 0.000 0.339 61 W C -0.543 176.208 176.519 0.386 0.000 1.058 61 W CA -1.319 56.235 57.345 0.348 0.000 1.223 61 W CB 1.528 31.071 29.460 0.139 0.000 1.389 61 W HN 0.319 nan 8.180 nan 0.000 0.541 62 L N 2.778 124.423 121.223 0.704 0.000 2.341 62 L HA 0.834 5.175 4.340 0.002 0.000 0.278 62 L C -0.555 176.568 176.870 0.421 0.000 1.005 62 L CA -0.600 54.556 54.840 0.526 0.000 0.818 62 L CB 1.347 43.761 42.059 0.590 0.000 1.259 62 L HN 0.439 nan 8.230 nan 0.000 0.418 63 A N 2.947 125.944 122.820 0.296 0.000 2.330 63 A HA 0.808 5.130 4.320 0.002 0.000 0.313 63 A C -0.271 177.419 177.584 0.175 0.000 1.124 63 A CA 0.040 52.205 52.037 0.213 0.000 0.774 63 A CB 1.009 20.114 19.000 0.175 0.000 1.198 63 A HN 0.777 nan 8.150 nan 0.000 0.465 64 T N -1.010 113.647 114.554 0.171 0.000 2.910 64 T HA 0.421 4.773 4.350 0.002 0.000 0.287 64 T C 0.942 175.685 174.700 0.071 0.000 1.050 64 T CA -0.487 61.683 62.100 0.117 0.000 1.011 64 T CB 1.415 70.358 68.868 0.124 0.000 1.195 64 T HN 0.526 nan 8.240 nan 0.000 0.540 65 K N -0.290 120.125 120.400 0.024 0.000 2.147 65 K HA -0.145 4.176 4.320 0.002 0.000 0.205 65 K C 2.115 178.720 176.600 0.008 0.000 1.049 65 K CA 1.403 57.693 56.287 0.005 0.000 0.936 65 K CB -0.065 32.414 32.500 -0.035 0.000 0.722 65 K HN 0.729 nan 8.250 nan 0.000 0.446 66 Q N -0.780 119.036 119.800 0.026 0.000 2.250 66 Q HA 0.043 4.385 4.340 0.002 0.000 0.200 66 Q C 0.435 176.452 176.000 0.029 0.000 0.941 66 Q CA 0.925 56.747 55.803 0.032 0.000 0.872 66 Q CB 0.617 29.383 28.738 0.048 0.000 0.965 66 Q HN 0.316 nan 8.270 nan 0.000 0.480 67 G N -1.180 107.650 108.800 0.050 0.000 2.561 67 G HA2 0.485 4.446 3.960 0.002 0.000 0.310 67 G HA3 0.485 4.446 3.960 0.002 0.000 0.310 67 G C -1.436 173.295 174.900 -0.281 0.000 1.292 67 G CA -0.300 44.697 45.100 -0.173 0.000 0.811 67 G HN 0.209 nan 8.290 nan 0.000 0.482 68 G N -1.230 107.177 108.800 -0.654 0.000 2.566 68 G HA2 0.652 4.614 3.960 0.002 0.000 0.311 68 G HA3 0.652 4.614 3.960 0.002 0.000 0.311 68 G C -1.963 172.400 174.900 -0.894 0.000 1.322 68 G CA -0.460 44.358 45.100 -0.469 0.000 0.969 68 G HN 0.500 nan 8.290 nan 0.000 0.490 69 Y N 0.385 120.599 120.300 -0.143 0.000 2.373 69 Y HA 0.445 4.997 4.550 0.002 0.000 0.336 69 Y C 0.127 175.872 175.900 -0.258 0.000 0.979 69 Y CA -0.893 57.028 58.100 -0.298 0.000 1.080 69 Y CB 2.034 40.422 38.460 -0.119 0.000 1.190 69 Y HN 0.574 nan 8.280 nan 0.000 0.446 70 H N 3.151 121.902 119.070 -0.533 0.000 2.505 70 H HA 0.513 5.070 4.556 0.002 0.000 0.338 70 H C -1.513 173.655 175.328 -0.267 0.000 1.057 70 H CA -0.928 54.889 56.048 -0.385 0.000 1.202 70 H CB 1.571 30.974 29.762 -0.599 0.000 1.466 70 H HN 0.472 nan 8.280 nan 0.000 0.499 71 F N 1.862 122.128 119.950 0.526 0.000 2.467 71 F HA 0.175 4.703 4.527 0.002 0.000 0.336 71 F C 0.203 176.357 175.800 0.590 0.000 1.123 71 F CA -0.906 57.404 58.000 0.517 0.000 0.964 71 F CB 1.414 40.754 39.000 0.566 0.000 1.136 71 F HN 0.480 nan 8.300 nan 0.000 0.447 72 D N 3.416 124.157 120.400 0.568 0.000 2.255 72 D HA 0.314 4.955 4.640 0.002 0.000 0.249 72 D C -0.398 176.033 176.300 0.219 0.000 1.078 72 D CA -0.361 53.871 54.000 0.387 0.000 0.896 72 D CB 1.550 42.481 40.800 0.217 0.000 1.194 72 D HN 0.140 nan 8.370 nan 0.000 0.429 73 L N 1.921 123.110 121.223 -0.057 0.000 2.462 73 L HA 0.228 4.570 4.340 0.002 0.000 0.272 73 L C 0.403 177.140 176.870 -0.221 0.000 1.166 73 L CA 0.352 54.878 54.840 -0.523 0.000 0.880 73 L CB -0.526 41.198 42.059 -0.558 0.000 1.142 73 L HN 0.114 nan 8.230 nan 0.000 0.473 74 K N 2.400 122.661 120.400 -0.231 0.000 2.705 74 K HA 0.607 4.928 4.320 0.002 0.000 0.238 74 K C 0.451 176.992 176.600 -0.098 0.000 0.996 74 K CA 0.392 56.621 56.287 -0.097 0.000 1.007 74 K CB 1.365 33.861 32.500 -0.007 0.000 1.206 74 K HN 0.805 nan 8.250 nan 0.000 0.488 75 G N 2.287 111.029 108.800 -0.096 0.000 2.583 75 G HA2 -0.333 3.628 3.960 0.002 0.000 0.292 75 G HA3 -0.333 3.628 3.960 0.002 0.000 0.292 75 G C -0.288 174.566 174.900 -0.075 0.000 1.203 75 G CA 0.398 45.460 45.100 -0.063 0.000 0.987 75 G HN 0.680 nan 8.290 nan 0.000 0.554 76 D N 2.381 122.769 120.400 -0.019 0.000 2.889 76 D HA 0.315 4.956 4.640 0.002 0.000 0.243 76 D C 0.537 176.870 176.300 0.055 0.000 1.270 76 D CA 0.716 54.723 54.000 0.012 0.000 0.838 76 D CB -0.427 40.401 40.800 0.047 0.000 1.040 76 D HN 0.895 nan 8.370 nan 0.000 0.480 77 E N -1.296 118.887 120.200 -0.029 0.000 2.445 77 E HA 0.452 4.803 4.350 0.002 0.000 0.279 77 E C -1.334 175.181 176.600 -0.141 0.000 1.018 77 E CA -1.088 55.352 56.400 0.067 0.000 0.816 77 E CB 0.555 30.354 29.700 0.165 0.000 1.356 77 E HN 0.001 nan 8.360 nan 0.000 0.462 78 W N 1.206 122.598 121.300 0.153 0.000 2.376 78 W HA 0.463 5.125 4.660 0.003 0.000 0.312 78 W C -0.627 176.111 176.519 0.365 0.000 1.060 78 W CA -0.561 56.895 57.345 0.186 0.000 1.221 78 W CB 1.160 30.588 29.460 -0.053 0.000 1.281 78 W HN 0.258 nan 8.180 nan 0.000 0.456 79 I N 3.862 124.800 120.570 0.614 0.000 2.389 79 I HA 0.105 4.276 4.170 0.002 0.000 0.288 79 I C 0.176 176.571 176.117 0.464 0.000 0.999 79 I CA -1.298 60.300 61.300 0.497 0.000 1.129 79 I CB 0.915 39.069 38.000 0.257 0.000 1.288 79 I HN 0.398 nan 8.210 nan 0.000 0.444 80 C N 7.385 126.870 119.300 0.308 0.000 2.648 80 C HA 0.005 4.466 4.460 0.002 0.000 0.406 80 C C 1.777 176.713 174.990 -0.090 0.000 1.406 80 C CA -0.267 58.599 59.018 -0.254 0.000 1.610 80 C CB -0.907 26.715 27.740 -0.196 0.000 2.451 80 C HN 0.888 nan 8.230 nan 0.000 0.608 81 D N 4.479 124.810 120.400 -0.116 0.000 2.348 81 D HA -0.100 4.541 4.640 0.002 0.000 0.216 81 D C 1.769 178.037 176.300 -0.052 0.000 0.970 81 D CA 1.031 55.018 54.000 -0.022 0.000 0.889 81 D CB -0.128 40.688 40.800 0.028 0.000 0.912 81 D HN 0.757 nan 8.370 nan 0.000 0.524 82 R N 0.212 120.649 120.500 -0.105 0.000 2.087 82 R HA 0.093 4.434 4.340 0.002 0.000 0.216 82 R C 2.187 178.464 176.300 -0.039 0.000 1.114 82 R CA 1.270 57.319 56.100 -0.085 0.000 1.002 82 R CB -0.291 29.926 30.300 -0.139 0.000 0.903 82 R HN 0.328 nan 8.270 nan 0.000 0.445 83 S N -1.037 114.650 115.700 -0.021 0.000 2.502 83 S HA 0.178 4.650 4.470 0.002 0.000 0.215 83 S C 1.463 176.086 174.600 0.038 0.000 1.009 83 S CA 0.457 58.665 58.200 0.013 0.000 0.908 83 S CB 0.914 64.134 63.200 0.033 0.000 0.801 83 S HN 0.494 nan 8.310 nan 0.000 0.505 84 G N 1.137 109.968 108.800 0.052 0.000 2.179 84 G HA2 -0.259 3.702 3.960 0.002 0.000 0.260 84 G HA3 -0.259 3.702 3.960 0.002 0.000 0.260 84 G C -0.160 174.817 174.900 0.129 0.000 0.977 84 G CA 0.298 45.450 45.100 0.086 0.000 0.641 84 G HN 0.611 nan 8.290 nan 0.000 0.533 85 E N 1.222 121.505 120.200 0.138 0.000 2.374 85 E HA 0.446 4.797 4.350 0.002 0.000 0.260 85 E C 1.027 177.800 176.600 0.288 0.000 1.101 85 E CA 0.294 56.795 56.400 0.167 0.000 0.907 85 E CB 0.574 30.346 29.700 0.120 0.000 1.014 85 E HN 0.426 nan 8.360 nan 0.000 0.427 86 T N -1.006 113.703 114.554 0.259 0.000 2.904 86 T HA 0.071 4.422 4.350 0.002 0.000 0.290 86 T C 0.763 175.609 174.700 0.243 0.000 1.018 86 T CA -0.657 61.633 62.100 0.315 0.000 1.075 86 T CB 0.537 69.573 68.868 0.281 0.000 0.986 86 T HN 0.485 nan 8.240 nan 0.000 0.523 87 F N 0.673 120.561 119.950 -0.103 0.000 2.095 87 F HA -0.017 4.511 4.527 0.002 0.000 0.298 87 F C 1.712 177.241 175.800 -0.451 0.000 1.104 87 F CA 1.115 58.657 58.000 -0.762 0.000 1.232 87 F CB -0.431 37.890 39.000 -1.131 0.000 0.987 87 F HN 0.713 nan 8.300 nan 0.000 0.475 88 W N 0.736 122.029 121.300 -0.010 0.000 2.402 88 W HA -0.134 4.527 4.660 0.002 0.000 0.286 88 W C 2.209 178.639 176.519 -0.148 0.000 1.221 88 W CA 0.819 58.111 57.345 -0.089 0.000 1.257 88 W CB -0.498 29.025 29.460 0.106 0.000 1.120 88 W HN -0.024 nan 8.180 nan 0.000 0.551 89 D N 0.153 120.628 120.400 0.125 0.000 2.117 89 D HA -0.140 4.502 4.640 0.002 0.000 0.198 89 D C 2.211 178.458 176.300 -0.089 0.000 0.982 89 D CA 1.242 55.266 54.000 0.040 0.000 0.828 89 D CB -0.690 40.149 40.800 0.065 0.000 0.967 89 D HN 0.137 nan 8.370 nan 0.000 0.464 90 L N 0.049 121.172 121.223 -0.168 0.000 2.156 90 L HA -0.085 4.256 4.340 0.002 0.000 0.208 90 L C 2.218 178.860 176.870 -0.380 0.000 1.095 90 L CA 0.293 54.963 54.840 -0.284 0.000 0.770 90 L CB -0.129 41.751 42.059 -0.298 0.000 0.914 90 L HN 0.085 nan 8.230 nan 0.000 0.439 91 L N -0.212 120.697 121.223 -0.523 0.000 2.056 91 L HA -0.175 4.167 4.340 0.002 0.000 0.207 91 L C 2.280 178.984 176.870 -0.276 0.000 1.078 91 L CA 1.749 56.281 54.840 -0.513 0.000 0.749 91 L CB -0.407 41.142 42.059 -0.850 0.000 0.901 91 L HN 0.182 nan 8.230 nan 0.000 0.433 92 E N -0.922 119.163 120.200 -0.192 0.000 2.077 92 E HA -0.261 4.090 4.350 0.002 0.000 0.193 92 E C 2.076 178.575 176.600 -0.169 0.000 0.989 92 E CA 1.176 57.477 56.400 -0.166 0.000 0.800 92 E CB -0.183 29.462 29.700 -0.090 0.000 0.746 92 E HN 0.585 nan 8.360 nan 0.000 0.452 93 Q N 0.505 120.209 119.800 -0.160 0.000 2.079 93 Q HA -0.152 4.189 4.340 0.002 0.000 0.200 93 Q C 2.109 178.006 176.000 -0.173 0.000 0.974 93 Q CA 1.456 57.171 55.803 -0.146 0.000 0.840 93 Q CB -0.044 28.614 28.738 -0.133 0.000 0.898 93 Q HN 0.226 nan 8.270 nan 0.000 0.430 94 A N 0.767 123.464 122.820 -0.204 0.000 1.898 94 A HA -0.026 4.295 4.320 0.002 0.000 0.216 94 A C 2.295 179.709 177.584 -0.282 0.000 1.181 94 A CA 1.657 53.567 52.037 -0.212 0.000 0.620 94 A CB -0.798 18.091 19.000 -0.185 0.000 0.819 94 A HN 0.501 nan 8.150 nan 0.000 0.442 95 A N -1.090 121.589 122.820 -0.236 0.000 1.933 95 A HA -0.074 4.248 4.320 0.002 0.000 0.218 95 A C 2.275 179.680 177.584 -0.299 0.000 1.175 95 A CA 2.255 54.154 52.037 -0.229 0.000 0.628 95 A CB -1.127 17.826 19.000 -0.078 0.000 0.814 95 A HN 0.418 nan 8.150 nan 0.000 0.444 96 T N -0.266 114.150 114.554 -0.229 0.000 2.777 96 T HA -0.133 4.219 4.350 0.002 0.000 0.266 96 T C 2.095 176.683 174.700 -0.186 0.000 1.040 96 T CA 1.574 63.571 62.100 -0.171 0.000 1.141 96 T CB -0.195 68.599 68.868 -0.123 0.000 0.868 96 T HN 0.585 nan 8.240 nan 0.000 0.444 97 Q N 0.556 120.229 119.800 -0.213 0.000 2.079 97 Q HA -0.072 4.269 4.340 0.002 0.000 0.200 97 Q C 2.475 178.308 176.000 -0.280 0.000 0.974 97 Q CA 1.146 56.830 55.803 -0.198 0.000 0.840 97 Q CB -0.098 28.536 28.738 -0.173 0.000 0.898 97 Q HN 0.599 nan 8.270 nan 0.000 0.430 98 Q N -0.581 118.928 119.800 -0.486 0.000 2.245 98 Q HA 0.001 4.343 4.340 0.002 0.000 0.201 98 Q C 1.729 177.352 176.000 -0.628 0.000 0.955 98 Q CA 0.927 56.322 55.803 -0.679 0.000 0.870 98 Q CB 0.148 28.199 28.738 -1.145 0.000 0.945 98 Q HN 0.280 nan 8.270 nan 0.000 0.461 99 A N 0.125 122.640 122.820 -0.510 0.000 2.132 99 A HA 0.242 4.563 4.320 0.002 0.000 0.213 99 A C 1.584 179.151 177.584 -0.028 0.000 1.154 99 A CA 0.766 52.755 52.037 -0.080 0.000 0.753 99 A CB -0.304 18.731 19.000 0.059 0.000 0.826 99 A HN 0.413 nan 8.150 nan 0.000 0.469 100 G N -0.762 107.989 108.800 -0.081 0.000 2.225 100 G HA2 -0.257 3.705 3.960 0.002 0.000 0.267 100 G HA3 -0.257 3.705 3.960 0.002 0.000 0.267 100 G C -0.087 174.822 174.900 0.016 0.000 1.024 100 G CA 0.799 45.879 45.100 -0.032 0.000 0.784 100 G HN 0.808 nan 8.290 nan 0.000 0.507 101 E N -0.691 119.527 120.200 0.029 0.000 2.343 101 E HA 0.472 4.823 4.350 0.002 0.000 0.278 101 E C -0.024 176.626 176.600 0.084 0.000 0.910 101 E CA -0.616 55.841 56.400 0.095 0.000 0.757 101 E CB 1.011 30.845 29.700 0.222 0.000 1.218 101 E HN 0.061 nan 8.360 nan 0.000 0.435 102 T N 1.796 116.408 114.554 0.097 0.000 2.822 102 T HA 0.087 4.438 4.350 0.002 0.000 0.288 102 T C -0.164 174.606 174.700 0.117 0.000 0.991 102 T CA 0.169 62.312 62.100 0.070 0.000 1.176 102 T CB 0.089 68.998 68.868 0.067 0.000 0.951 102 T HN 0.179 nan 8.240 nan 0.000 0.526 103 V N 4.106 123.992 119.914 -0.047 0.000 2.260 103 V HA 0.351 4.472 4.120 0.002 0.000 0.263 103 V C 0.255 176.124 176.094 -0.374 0.000 1.036 103 V CA -0.685 61.484 62.300 -0.217 0.000 0.874 103 V CB 0.893 32.471 31.823 -0.407 0.000 1.116 103 V HN 0.898 nan 8.190 nan 0.000 0.454 104 S N 3.611 119.199 115.700 -0.186 0.000 2.474 104 S HA 0.619 5.090 4.470 0.002 0.000 0.321 104 S C -0.232 174.433 174.600 0.108 0.000 1.080 104 S CA -0.371 57.782 58.200 -0.080 0.000 1.106 104 S CB 0.632 63.845 63.200 0.021 0.000 0.984 104 S HN 0.381 nan 8.310 nan 0.000 0.464 105 F N 3.805 123.773 119.950 0.029 0.000 2.684 105 F HA 0.525 5.053 4.527 0.002 0.000 0.298 105 F C 0.842 176.573 175.800 -0.114 0.000 1.120 105 F CA -0.695 57.284 58.000 -0.035 0.000 1.332 105 F CB -0.019 38.937 39.000 -0.074 0.000 0.986 105 F HN 0.435 nan 8.300 nan 0.000 0.524 106 R N 0.000 120.565 120.500 0.109 0.000 2.786 106 R HA 0.000 4.341 4.340 0.002 0.000 0.208 106 R CA 0.000 56.109 56.100 0.016 0.000 0.921 106 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535