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 2jjt_1_B DATA FIRST_RESID 2 DATA SEQUENCE EELQVIQPDK SVSVAAGESA ILHcTVTSLI PVGPIQWFRG AGPARELIYN DATA SEQUENCE QKEGHFPRVT TVSESTKREN MDFSISISNI TPADAGTYYc VKFRKGSPDT DATA SEQUENCE EFKSGAGTEL SVRA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.625 176.600 0.041 0.000 1.382 2 E CA 0.000 56.417 56.400 0.029 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 E N 1.276 121.501 120.200 0.042 0.000 2.418 3 E HA 0.357 4.709 4.350 0.002 0.000 0.261 3 E C 0.346 176.984 176.600 0.063 0.000 1.070 3 E CA -0.560 55.877 56.400 0.062 0.000 0.931 3 E CB 1.219 30.940 29.700 0.036 0.000 0.954 3 E HN 0.705 nan 8.360 nan 0.000 0.439 4 L N 1.760 123.050 121.223 0.113 0.000 2.490 4 L HA -0.021 4.320 4.340 0.002 0.000 0.274 4 L C -0.306 176.584 176.870 0.033 0.000 1.201 4 L CA 0.580 55.484 54.840 0.106 0.000 0.869 4 L CB 0.324 42.519 42.059 0.226 0.000 1.123 4 L HN 0.611 nan 8.230 nan 0.000 0.484 5 Q N 3.788 123.603 119.800 0.026 0.000 2.321 5 Q HA 0.415 4.756 4.340 0.002 0.000 0.270 5 Q C -1.339 174.663 176.000 0.003 0.000 1.032 5 Q CA -0.800 55.002 55.803 -0.002 0.000 0.784 5 Q CB 2.618 31.358 28.738 0.004 0.000 1.264 5 Q HN 0.461 nan 8.270 nan 0.000 0.448 6 V N 4.881 124.779 119.914 -0.026 0.000 2.364 6 V HA 0.420 4.541 4.120 0.002 0.000 0.272 6 V C -0.181 175.905 176.094 -0.014 0.000 1.036 6 V CA -0.268 62.013 62.300 -0.031 0.000 0.880 6 V CB 0.765 32.537 31.823 -0.085 0.000 0.991 6 V HN 0.648 nan 8.190 nan 0.000 0.460 7 I N 5.050 125.630 120.570 0.017 0.000 2.411 7 I HA 0.381 4.553 4.170 0.002 0.000 0.284 7 I C -0.197 175.958 176.117 0.063 0.000 1.012 7 I CA -0.391 60.929 61.300 0.034 0.000 1.119 7 I CB 1.770 39.793 38.000 0.038 0.000 1.261 7 I HN 0.576 nan 8.210 nan 0.000 0.448 8 Q N 7.799 127.641 119.800 0.070 0.000 2.390 8 Q HA 0.258 4.599 4.340 0.002 0.000 0.249 8 Q C -1.536 174.532 176.000 0.114 0.000 0.996 8 Q CA -1.720 54.160 55.803 0.128 0.000 0.899 8 Q CB 1.610 30.427 28.738 0.133 0.000 1.216 8 Q HN 0.428 nan 8.270 nan 0.000 0.465 9 P HA -0.120 nan 4.420 nan 0.000 0.218 9 P C -0.425 176.931 177.300 0.093 0.000 1.149 9 P CA 1.014 64.167 63.100 0.088 0.000 0.817 9 P CB 0.382 32.120 31.700 0.063 0.000 0.785 10 D N 0.442 120.918 120.400 0.126 0.000 2.359 10 D HA 0.121 4.762 4.640 0.002 0.000 0.230 10 D C 1.040 177.381 176.300 0.069 0.000 1.118 10 D CA -0.287 53.769 54.000 0.093 0.000 0.844 10 D CB 1.333 42.189 40.800 0.095 0.000 1.059 10 D HN 0.047 nan 8.370 nan 0.000 0.493 11 K N 0.434 120.864 120.400 0.049 0.000 2.283 11 K HA -0.033 4.288 4.320 0.002 0.000 0.202 11 K C 0.698 177.313 176.600 0.026 0.000 1.048 11 K CA 0.608 56.916 56.287 0.036 0.000 0.948 11 K CB 0.149 32.667 32.500 0.030 0.000 0.742 11 K HN 0.412 nan 8.250 nan 0.000 0.458 12 S N -0.587 115.127 115.700 0.023 0.000 2.536 12 S HA 0.483 4.954 4.470 0.002 0.000 0.271 12 S C -0.770 173.828 174.600 -0.003 0.000 1.134 12 S CA -1.076 57.131 58.200 0.011 0.000 0.897 12 S CB 2.166 65.373 63.200 0.011 0.000 1.094 12 S HN -0.159 nan 8.310 nan 0.000 0.473 13 V N 1.870 121.771 119.914 -0.022 0.000 2.604 13 V HA 0.818 4.939 4.120 0.002 0.000 0.305 13 V C -0.246 175.821 176.094 -0.044 0.000 1.043 13 V CA -0.564 61.705 62.300 -0.051 0.000 0.888 13 V CB 1.918 33.675 31.823 -0.109 0.000 0.995 13 V HN 1.006 nan 8.190 nan 0.000 0.429 14 S N 3.533 119.208 115.700 -0.042 0.000 2.659 14 S HA 0.816 5.287 4.470 0.002 0.000 0.312 14 S C -1.052 173.522 174.600 -0.044 0.000 1.114 14 S CA -0.396 57.784 58.200 -0.034 0.000 1.063 14 S CB 1.165 64.353 63.200 -0.020 0.000 0.996 14 S HN 0.521 nan 8.310 nan 0.000 0.478 15 V N 3.273 123.159 119.914 -0.046 0.000 2.876 15 V HA 0.820 4.941 4.120 0.002 0.000 0.312 15 V C 0.375 176.447 176.094 -0.037 0.000 1.085 15 V CA -1.108 61.160 62.300 -0.052 0.000 0.945 15 V CB 1.659 33.437 31.823 -0.076 0.000 1.017 15 V HN 1.021 nan 8.190 nan 0.000 0.428 16 A N 2.259 125.059 122.820 -0.034 0.000 2.388 16 A HA 0.771 5.092 4.320 0.002 0.000 0.257 16 A C 0.642 178.211 177.584 -0.026 0.000 1.095 16 A CA 0.250 52.272 52.037 -0.025 0.000 0.791 16 A CB 0.403 19.390 19.000 -0.022 0.000 1.029 16 A HN 1.622 nan 8.150 nan 0.000 0.489 17 A N 0.930 123.739 122.820 -0.018 0.000 2.498 17 A HA 0.495 4.817 4.320 0.002 0.000 0.239 17 A C 1.563 179.136 177.584 -0.018 0.000 1.068 17 A CA 0.715 52.743 52.037 -0.016 0.000 0.766 17 A CB -0.551 18.444 19.000 -0.008 0.000 1.003 17 A HN 2.739 nan 8.150 nan 0.000 0.497 18 G N 1.059 109.847 108.800 -0.019 0.000 2.176 18 G HA2 -0.188 3.774 3.960 0.002 0.000 0.253 18 G HA3 -0.188 3.774 3.960 0.002 0.000 0.253 18 G C 0.058 174.942 174.900 -0.027 0.000 0.979 18 G CA 0.592 45.681 45.100 -0.019 0.000 0.641 18 G HN 0.868 nan 8.290 nan 0.000 0.530 19 E N 0.072 120.251 120.200 -0.035 0.000 2.285 19 E HA 0.646 4.997 4.350 0.002 0.000 0.254 19 E C -0.269 176.294 176.600 -0.062 0.000 1.011 19 E CA -0.572 55.801 56.400 -0.045 0.000 0.873 19 E CB 1.244 30.916 29.700 -0.046 0.000 1.229 19 E HN 0.118 nan 8.360 nan 0.000 0.422 20 S N 0.028 115.684 115.700 -0.074 0.000 2.616 20 S HA 0.530 5.001 4.470 0.002 0.000 0.277 20 S C -0.621 173.900 174.600 -0.132 0.000 1.234 20 S CA -0.703 57.436 58.200 -0.103 0.000 1.028 20 S CB 1.287 64.427 63.200 -0.101 0.000 0.988 20 S HN 0.526 nan 8.310 nan 0.000 0.522 21 A N 2.817 125.528 122.820 -0.182 0.000 2.331 21 A HA 0.697 5.018 4.320 0.002 0.000 0.320 21 A C -0.740 176.660 177.584 -0.306 0.000 1.138 21 A CA -0.646 51.251 52.037 -0.233 0.000 0.790 21 A CB 0.431 19.271 19.000 -0.265 0.000 1.206 21 A HN 0.655 nan 8.150 nan 0.000 0.470 22 I N 3.430 123.809 120.570 -0.319 0.000 2.312 22 I HA 0.283 4.455 4.170 0.002 0.000 0.290 22 I C -0.532 175.267 176.117 -0.529 0.000 1.008 22 I CA -0.238 60.813 61.300 -0.415 0.000 1.226 22 I CB 0.832 38.597 38.000 -0.392 0.000 1.371 22 I HN 0.506 nan 8.210 nan 0.000 0.468 23 L N 6.289 127.163 121.223 -0.582 0.000 2.280 23 L HA 0.386 4.727 4.340 0.002 0.000 0.287 23 L C 0.008 176.726 176.870 -0.254 0.000 1.023 23 L CA -0.644 53.879 54.840 -0.528 0.000 0.819 23 L CB 0.827 42.325 42.059 -0.934 0.000 1.212 23 L HN 0.424 nan 8.230 nan 0.000 0.420 24 H N 1.821 120.951 119.070 0.101 0.000 2.525 24 H HA 0.395 4.952 4.556 0.002 0.000 0.339 24 H C -0.570 174.982 175.328 0.373 0.000 1.109 24 H CA -0.467 55.697 56.048 0.194 0.000 1.352 24 H CB 2.017 31.840 29.762 0.102 0.000 1.461 24 H HN 0.599 nan 8.280 nan 0.000 0.533 25 c N 3.180 122.078 118.600 0.497 0.000 2.891 25 c HA 0.574 5.145 4.570 0.002 0.000 0.342 25 c C -0.547 173.710 174.090 0.279 0.000 1.126 25 c CA -0.269 56.262 56.329 0.336 0.000 1.322 25 c CB 0.559 43.228 42.510 0.266 0.000 1.763 25 c HN 1.033 nan 8.230 nan 0.000 0.491 26 T N 2.115 116.784 114.554 0.193 0.000 2.903 26 T HA 0.753 5.104 4.350 0.002 0.000 0.299 26 T C -0.584 174.216 174.700 0.166 0.000 1.093 26 T CA -0.487 61.730 62.100 0.195 0.000 1.002 26 T CB 1.186 70.118 68.868 0.106 0.000 1.127 26 T HN 1.794 nan 8.240 nan 0.000 0.488 27 V N -0.276 119.766 119.914 0.213 0.000 2.628 27 V HA 0.739 4.860 4.120 0.002 0.000 0.306 27 V C 0.993 177.158 176.094 0.118 0.000 1.045 27 V CA -0.204 62.182 62.300 0.144 0.000 0.905 27 V CB 1.254 33.169 31.823 0.153 0.000 0.997 27 V HN 1.170 nan 8.190 nan 0.000 0.436 28 T N -0.321 114.281 114.554 0.080 0.000 3.100 28 T HA 0.248 4.599 4.350 0.002 0.000 0.253 28 T C 0.741 175.481 174.700 0.067 0.000 1.118 28 T CA 0.717 62.855 62.100 0.064 0.000 1.058 28 T CB -0.090 68.805 68.868 0.045 0.000 0.953 28 T HN 1.136 nan 8.240 nan 0.000 0.515 29 S N -0.623 115.126 115.700 0.082 0.000 2.550 29 S HA 0.578 5.049 4.470 0.002 0.000 0.270 29 S C -0.125 174.532 174.600 0.094 0.000 1.145 29 S CA -0.897 57.349 58.200 0.077 0.000 0.852 29 S CB 1.209 64.448 63.200 0.066 0.000 1.119 29 S HN 0.241 nan 8.310 nan 0.000 0.465 30 L N 3.072 124.347 121.223 0.086 0.000 2.607 30 L HA 0.422 4.763 4.340 0.002 0.000 0.228 30 L C 0.384 177.281 176.870 0.045 0.000 1.123 30 L CA 0.120 55.016 54.840 0.094 0.000 0.890 30 L CB -0.321 41.802 42.059 0.106 0.000 1.103 30 L HN 0.597 nan 8.230 nan 0.000 0.468 31 I N -3.290 117.294 120.570 0.024 0.000 2.707 31 I HA 0.556 4.727 4.170 0.002 0.000 0.309 31 I C -2.373 173.712 176.117 -0.054 0.000 1.001 31 I CA -2.484 58.803 61.300 -0.021 0.000 1.129 31 I CB 1.004 38.993 38.000 -0.018 0.000 1.308 31 I HN -0.253 nan 8.210 nan 0.000 0.466 32 P HA 0.088 nan 4.420 nan 0.000 0.274 32 P C -0.290 176.922 177.300 -0.146 0.000 1.256 32 P CA -0.290 62.684 63.100 -0.209 0.000 0.795 32 P CB 0.819 32.275 31.700 -0.407 0.000 1.038 33 V N 0.645 120.498 119.914 -0.101 0.000 2.540 33 V HA 0.417 4.538 4.120 0.002 0.000 0.297 33 V C 1.131 177.196 176.094 -0.049 0.000 1.024 33 V CA 1.616 63.885 62.300 -0.051 0.000 1.105 33 V CB -0.608 31.196 31.823 -0.032 0.000 0.938 33 V HN 1.082 nan 8.190 nan 0.000 0.482 34 G N 6.442 115.235 108.800 -0.011 0.000 2.358 34 G HA2 0.355 4.316 3.960 0.002 0.000 0.303 34 G HA3 0.355 4.316 3.960 0.002 0.000 0.303 34 G C -3.432 171.494 174.900 0.044 0.000 1.537 34 G CA -0.777 44.339 45.100 0.027 0.000 0.928 34 G HN 0.536 nan 8.290 nan 0.000 0.656 35 P HA 0.545 nan 4.420 nan 0.000 0.276 35 P C -0.376 176.952 177.300 0.047 0.000 1.244 35 P CA -0.528 62.613 63.100 0.067 0.000 0.801 35 P CB 1.309 33.056 31.700 0.077 0.000 1.006 36 I N 1.942 122.437 120.570 -0.126 0.000 2.336 36 I HA 0.278 4.449 4.170 0.002 0.000 0.292 36 I C 0.696 176.797 176.117 -0.026 0.000 0.991 36 I CA -0.212 60.956 61.300 -0.220 0.000 1.227 36 I CB 0.870 38.405 38.000 -0.775 0.000 1.366 36 I HN 0.368 nan 8.210 nan 0.000 0.466 37 Q N 4.595 124.412 119.800 0.029 0.000 2.387 37 Q HA 0.413 4.755 4.340 0.002 0.000 0.273 37 Q C -1.619 174.244 176.000 -0.228 0.000 1.089 37 Q CA -0.742 55.022 55.803 -0.064 0.000 0.824 37 Q CB 2.709 31.360 28.738 -0.145 0.000 1.367 37 Q HN 0.442 nan 8.270 nan 0.000 0.443 38 W N 1.277 122.418 121.300 -0.266 0.000 2.469 38 W HA 0.526 5.187 4.660 0.003 0.000 0.320 38 W C -0.853 175.412 176.519 -0.422 0.000 1.086 38 W CA -0.152 57.092 57.345 -0.169 0.000 1.211 38 W CB 0.878 30.334 29.460 -0.006 0.000 1.298 38 W HN 0.461 nan 8.180 nan 0.000 0.525 39 F N 1.571 121.789 119.950 0.446 0.000 2.593 39 F HA 0.531 5.059 4.527 0.001 0.000 0.320 39 F C 0.112 176.072 175.800 0.268 0.000 1.060 39 F CA -1.532 56.654 58.000 0.311 0.000 0.940 39 F CB 1.717 40.853 39.000 0.227 0.000 1.268 39 F HN 0.054 nan 8.300 nan 0.000 0.475 40 R N 1.216 121.875 120.500 0.264 0.000 2.295 40 R HA 0.617 4.958 4.340 0.002 0.000 0.324 40 R C -0.111 176.234 176.300 0.075 0.000 0.968 40 R CA 0.057 56.087 56.100 -0.116 0.000 0.837 40 R CB 0.853 30.900 30.300 -0.422 0.000 1.133 40 R HN 0.971 nan 8.270 nan 0.000 0.450 41 G N 1.760 110.655 108.800 0.158 0.000 2.712 41 G HA2 0.109 4.070 3.960 0.002 0.000 0.683 41 G HA3 0.109 4.070 3.960 0.002 0.000 0.683 41 G C -1.382 173.580 174.900 0.103 0.000 1.320 41 G CA -0.441 44.756 45.100 0.162 0.000 0.847 41 G HN 0.869 nan 8.290 nan 0.000 0.553 42 A N -0.734 122.046 122.820 -0.066 0.000 2.527 42 A HA 1.297 5.619 4.320 0.002 0.000 0.293 42 A C 1.030 178.502 177.584 -0.186 0.000 1.117 42 A CA 1.088 52.970 52.037 -0.258 0.000 0.723 42 A CB 1.276 19.988 19.000 -0.481 0.000 1.313 42 A HN 3.218 nan 8.150 nan 0.000 0.411 43 G N -0.156 108.515 108.800 -0.215 0.000 2.712 43 G HA2 0.009 3.971 3.960 0.002 0.000 0.683 43 G HA3 0.009 3.971 3.960 0.002 0.000 0.683 43 G C -1.924 172.879 174.900 -0.161 0.000 1.320 43 G CA -0.083 44.923 45.100 -0.156 0.000 0.847 43 G HN 0.825 nan 8.290 nan 0.000 0.553 44 P HA 0.171 nan 4.420 nan 0.000 0.237 44 P C 1.310 178.561 177.300 -0.081 0.000 1.178 44 P CA 1.586 64.625 63.100 -0.102 0.000 0.766 44 P CB 0.120 31.781 31.700 -0.065 0.000 0.876 45 A N 0.392 123.171 122.820 -0.069 0.000 2.251 45 A HA 0.049 4.371 4.320 0.002 0.000 0.209 45 A C 1.293 178.860 177.584 -0.029 0.000 1.187 45 A CA -0.409 51.605 52.037 -0.038 0.000 0.823 45 A CB -0.779 18.206 19.000 -0.026 0.000 0.846 45 A HN 0.250 nan 8.150 nan 0.000 0.486 46 R N 0.272 120.731 120.500 -0.069 0.000 2.707 46 R HA 0.361 4.702 4.340 0.002 0.000 0.270 46 R C -0.301 176.049 176.300 0.083 0.000 1.083 46 R CA -0.404 55.678 56.100 -0.030 0.000 1.182 46 R CB 0.487 30.706 30.300 -0.135 0.000 1.084 46 R HN 0.242 nan 8.270 nan 0.000 0.528 47 E N 1.649 121.962 120.200 0.188 0.000 2.156 47 E HA 0.139 4.491 4.350 0.002 0.000 0.279 47 E C -1.095 175.777 176.600 0.454 0.000 0.965 47 E CA -0.984 55.571 56.400 0.258 0.000 0.789 47 E CB 1.133 30.933 29.700 0.165 0.000 1.098 47 E HN 0.429 nan 8.360 nan 0.000 0.397 48 L N 6.476 127.955 121.223 0.427 0.000 2.361 48 L HA 0.102 4.443 4.340 0.002 0.000 0.278 48 L C 0.285 177.254 176.870 0.166 0.000 1.113 48 L CA 0.294 55.305 54.840 0.285 0.000 0.849 48 L CB 0.659 42.889 42.059 0.285 0.000 1.155 48 L HN 0.729 nan 8.230 nan 0.000 0.452 49 I N 5.059 125.634 120.570 0.009 0.000 3.039 49 I HA 0.140 4.311 4.170 0.002 0.000 0.270 49 I C -0.238 175.614 176.117 -0.443 0.000 1.150 49 I CA 0.493 61.790 61.300 -0.005 0.000 1.448 49 I CB -0.549 37.564 38.000 0.189 0.000 1.197 49 I HN 0.617 nan 8.210 nan 0.000 0.450 50 Y N 1.903 121.779 120.300 -0.706 0.000 2.521 50 Y HA 0.394 4.945 4.550 0.002 0.000 0.332 50 Y C -1.187 174.414 175.900 -0.498 0.000 1.121 50 Y CA -1.445 56.042 58.100 -1.021 0.000 1.037 50 Y CB 1.129 39.334 38.460 -0.425 0.000 1.330 50 Y HN 0.269 nan 8.280 nan 0.000 0.452 51 N N 1.595 119.684 118.700 -1.017 0.000 2.774 51 N HA 0.256 4.997 4.740 0.002 0.000 0.264 51 N C -0.603 174.468 175.510 -0.733 0.000 1.415 51 N CA -0.840 51.900 53.050 -0.515 0.000 0.815 51 N CB 1.195 39.620 38.487 -0.104 0.000 1.514 51 N HN 0.646 nan 8.380 nan 0.000 0.523 52 Q N -0.580 119.096 119.800 -0.207 0.000 2.436 52 Q HA 0.049 4.390 4.340 0.002 0.000 0.209 52 Q C -0.425 175.560 176.000 -0.025 0.000 0.965 52 Q CA 0.769 56.546 55.803 -0.042 0.000 0.910 52 Q CB -0.145 28.669 28.738 0.128 0.000 0.980 52 Q HN 0.419 nan 8.270 nan 0.000 0.491 53 K N 2.383 122.786 120.400 0.004 0.000 2.419 53 K HA -0.001 4.321 4.320 0.002 0.000 0.282 53 K C -0.081 176.357 176.600 -0.270 0.000 1.056 53 K CA -0.032 56.256 56.287 0.000 0.000 1.035 53 K CB 0.348 32.970 32.500 0.204 0.000 0.921 53 K HN 0.118 nan 8.250 nan 0.000 0.472 54 E N 1.738 121.766 120.200 -0.288 0.000 2.481 54 E HA -0.119 4.233 4.350 0.002 0.000 0.263 54 E C 0.741 177.001 176.600 -0.567 0.000 0.992 54 E CA 0.761 56.982 56.400 -0.298 0.000 0.938 54 E CB 0.208 29.807 29.700 -0.169 0.000 0.933 54 E HN 0.784 nan 8.360 nan 0.000 0.453 55 G N 3.847 112.477 108.800 -0.284 0.000 2.233 55 G HA2 -0.304 3.657 3.960 0.002 0.000 0.270 55 G HA3 -0.304 3.657 3.960 0.002 0.000 0.270 55 G C 0.455 175.197 174.900 -0.264 0.000 1.011 55 G CA 0.755 45.727 45.100 -0.213 0.000 0.762 55 G HN 0.762 nan 8.290 nan 0.000 0.511 56 H N -1.229 117.637 119.070 -0.341 0.000 2.497 56 H HA 0.226 4.783 4.556 0.001 0.000 0.282 56 H C 0.626 175.489 175.328 -0.774 0.000 1.003 56 H CA 0.421 56.041 56.048 -0.712 0.000 1.307 56 H CB 0.180 29.211 29.762 -1.219 0.000 1.437 56 H HN 0.493 nan 8.280 nan 0.000 0.544 57 F N 1.991 122.019 119.950 0.130 0.000 2.564 57 F HA 0.307 4.834 4.527 0.001 0.000 0.368 57 F C -1.684 174.179 175.800 0.105 0.000 1.127 57 F CA -2.289 55.790 58.000 0.132 0.000 1.170 57 F CB 1.417 40.534 39.000 0.195 0.000 1.397 57 F HN -0.103 nan 8.300 nan 0.000 0.493 58 P HA -0.050 nan 4.420 nan 0.000 0.226 58 P C 1.122 178.485 177.300 0.106 0.000 1.153 58 P CA 1.070 64.238 63.100 0.114 0.000 0.777 58 P CB 0.376 32.115 31.700 0.066 0.000 0.794 59 R N -0.604 119.971 120.500 0.126 0.000 2.189 59 R HA 0.155 4.496 4.340 0.002 0.000 0.203 59 R C 0.569 176.897 176.300 0.047 0.000 1.012 59 R CA 0.219 56.363 56.100 0.072 0.000 1.015 59 R CB 0.093 30.431 30.300 0.064 0.000 0.938 59 R HN 0.054 nan 8.270 nan 0.000 0.472 60 V N 0.717 120.696 119.914 0.108 0.000 2.539 60 V HA 0.334 4.456 4.120 0.002 0.000 0.292 60 V C 0.158 176.263 176.094 0.018 0.000 1.045 60 V CA -0.394 61.916 62.300 0.015 0.000 0.945 60 V CB 1.645 33.493 31.823 0.041 0.000 0.993 60 V HN 0.097 nan 8.190 nan 0.000 0.464 61 T N 1.941 116.377 114.554 -0.197 0.000 2.982 61 T HA 0.382 4.733 4.350 0.002 0.000 0.321 61 T C -0.429 174.054 174.700 -0.362 0.000 1.229 61 T CA -0.395 61.593 62.100 -0.186 0.000 1.044 61 T CB 1.600 70.422 68.868 -0.076 0.000 1.184 61 T HN 0.737 nan 8.240 nan 0.000 0.477 62 T N 3.433 117.796 114.554 -0.317 0.000 2.919 62 T HA 0.269 4.621 4.350 0.002 0.000 0.302 62 T C 1.582 176.196 174.700 -0.143 0.000 1.031 62 T CA -0.539 61.405 62.100 -0.259 0.000 1.127 62 T CB 1.237 70.048 68.868 -0.095 0.000 0.952 62 T HN 0.483 nan 8.240 nan 0.000 0.540 63 V N 1.860 121.699 119.914 -0.124 0.000 2.725 63 V HA 0.007 4.129 4.120 0.002 0.000 0.247 63 V C 1.551 177.616 176.094 -0.049 0.000 1.058 63 V CA 0.911 63.165 62.300 -0.078 0.000 1.080 63 V CB -0.347 31.442 31.823 -0.057 0.000 0.713 63 V HN 1.005 nan 8.190 nan 0.000 0.465 64 S N 0.855 116.522 115.700 -0.054 0.000 2.738 64 S HA 0.316 4.788 4.470 0.002 0.000 0.284 64 S C 0.089 174.658 174.600 -0.052 0.000 1.146 64 S CA -0.671 57.494 58.200 -0.059 0.000 0.997 64 S CB 0.804 63.948 63.200 -0.094 0.000 1.081 64 S HN 0.481 nan 8.310 nan 0.000 0.553 65 E N 0.936 121.105 120.200 -0.053 0.000 1.856 65 E HA 0.170 4.521 4.350 0.002 0.000 0.263 65 E C 0.068 176.639 176.600 -0.050 0.000 1.137 65 E CA -0.271 56.108 56.400 -0.036 0.000 1.007 65 E CB -0.088 29.596 29.700 -0.027 0.000 1.117 65 E HN 0.632 nan 8.360 nan 0.000 0.438 66 S N 1.430 117.109 115.700 -0.035 0.000 2.603 66 S HA -0.112 4.359 4.470 0.002 0.000 0.220 66 S C 1.580 176.197 174.600 0.028 0.000 0.967 66 S CA 0.555 58.735 58.200 -0.033 0.000 0.920 66 S CB -0.421 62.797 63.200 0.029 0.000 0.773 66 S HN 0.534 nan 8.310 nan 0.000 0.529 67 T N -0.736 113.835 114.554 0.028 0.000 3.148 67 T HA 0.216 4.568 4.350 0.002 0.000 0.253 67 T C 0.369 175.083 174.700 0.023 0.000 1.134 67 T CA -0.105 62.017 62.100 0.036 0.000 1.051 67 T CB -0.332 68.555 68.868 0.032 0.000 0.959 67 T HN 0.274 nan 8.240 nan 0.000 0.525 68 K N 1.113 121.518 120.400 0.007 0.000 2.138 68 K HA 0.393 4.714 4.320 0.002 0.000 0.263 68 K C 1.118 177.725 176.600 0.011 0.000 0.965 68 K CA -0.809 55.480 56.287 0.003 0.000 0.868 68 K CB 1.771 34.264 32.500 -0.012 0.000 1.083 68 K HN -0.007 nan 8.250 nan 0.000 0.443 69 R N 2.393 122.906 120.500 0.020 0.000 2.096 69 R HA -0.205 4.136 4.340 0.002 0.000 0.235 69 R C 1.967 178.284 176.300 0.029 0.000 1.127 69 R CA 2.292 58.411 56.100 0.032 0.000 0.968 69 R CB 0.004 30.321 30.300 0.028 0.000 0.861 69 R HN 0.820 nan 8.270 nan 0.000 0.440 70 E N 0.925 121.132 120.200 0.012 0.000 2.347 70 E HA -0.143 4.208 4.350 0.002 0.000 0.196 70 E C 0.471 177.065 176.600 -0.009 0.000 1.008 70 E CA 0.885 57.289 56.400 0.007 0.000 0.852 70 E CB -0.807 28.892 29.700 -0.000 0.000 0.783 70 E HN 0.537 nan 8.360 nan 0.000 0.505 71 N N -0.054 118.622 118.700 -0.041 0.000 2.452 71 N HA 0.101 4.843 4.740 0.002 0.000 0.266 71 N C 0.449 175.865 175.510 -0.156 0.000 1.209 71 N CA 0.245 53.223 53.050 -0.119 0.000 0.929 71 N CB 0.483 38.859 38.487 -0.184 0.000 1.063 71 N HN 0.265 nan 8.380 nan 0.000 0.472 72 M N 0.877 120.405 119.600 -0.119 0.000 2.405 72 M HA 0.138 4.619 4.480 0.002 0.000 0.292 72 M C -0.159 176.115 176.300 -0.044 0.000 1.111 72 M CA -0.194 55.108 55.300 0.004 0.000 0.979 72 M CB 0.227 32.877 32.600 0.083 0.000 1.426 72 M HN 0.506 nan 8.290 nan 0.000 0.509 73 D N 0.220 120.454 120.400 -0.277 0.000 2.217 73 D HA 0.228 4.869 4.640 0.002 0.000 0.243 73 D C -1.048 175.003 176.300 -0.416 0.000 1.054 73 D CA -0.326 53.576 54.000 -0.164 0.000 0.838 73 D CB 1.244 41.992 40.800 -0.088 0.000 1.162 73 D HN 0.136 nan 8.370 nan 0.000 0.472 74 F N 1.558 121.596 119.950 0.146 0.000 2.850 74 F HA 0.177 4.704 4.527 -0.001 0.000 0.329 74 F C 0.786 176.792 175.800 0.343 0.000 1.182 74 F CA -0.587 57.539 58.000 0.209 0.000 1.270 74 F CB 0.698 39.805 39.000 0.178 0.000 0.979 74 F HN 0.076 nan 8.300 nan 0.000 0.506 75 S N 2.128 118.020 115.700 0.320 0.000 2.585 75 S HA 0.590 5.061 4.470 0.002 0.000 0.273 75 S C -0.020 174.570 174.600 -0.017 0.000 1.339 75 S CA -0.327 58.022 58.200 0.248 0.000 1.028 75 S CB 0.844 64.200 63.200 0.259 0.000 0.906 75 S HN 0.383 nan 8.310 nan 0.000 0.528 76 I N -1.580 118.818 120.570 -0.286 0.000 2.969 76 I HA 0.767 4.939 4.170 0.002 0.000 0.307 76 I C -0.601 175.239 176.117 -0.462 0.000 1.149 76 I CA -0.783 60.223 61.300 -0.490 0.000 1.008 76 I CB 2.312 39.831 38.000 -0.803 0.000 1.232 76 I HN 0.470 nan 8.210 nan 0.000 0.435 77 S N 4.198 119.668 115.700 -0.383 0.000 2.498 77 S HA 0.678 5.149 4.470 0.002 0.000 0.317 77 S C -0.742 173.690 174.600 -0.281 0.000 1.090 77 S CA -0.616 57.401 58.200 -0.306 0.000 1.089 77 S CB 0.663 63.739 63.200 -0.207 0.000 0.997 77 S HN 0.522 nan 8.310 nan 0.000 0.470 78 I N 4.507 124.905 120.570 -0.287 0.000 2.336 78 I HA 0.342 4.514 4.170 0.002 0.000 0.292 78 I C 0.559 176.589 176.117 -0.145 0.000 0.991 78 I CA -0.469 60.704 61.300 -0.213 0.000 1.227 78 I CB 1.861 39.706 38.000 -0.259 0.000 1.366 78 I HN 0.671 nan 8.210 nan 0.000 0.466 79 S N 3.306 118.953 115.700 -0.088 0.000 2.687 79 S HA 0.406 4.877 4.470 0.002 0.000 0.283 79 S C 0.018 174.593 174.600 -0.041 0.000 1.170 79 S CA -0.774 57.389 58.200 -0.061 0.000 1.008 79 S CB 0.975 64.151 63.200 -0.040 0.000 1.026 79 S HN 0.750 nan 8.310 nan 0.000 0.541 80 N N 0.285 118.964 118.700 -0.034 0.000 2.669 80 N HA -0.117 4.624 4.740 0.002 0.000 0.266 80 N C -0.708 174.790 175.510 -0.020 0.000 1.024 80 N CA 0.345 53.382 53.050 -0.021 0.000 0.766 80 N CB -1.174 37.308 38.487 -0.008 0.000 0.898 80 N HN 0.556 nan 8.380 nan 0.000 0.548 81 I N 0.913 121.463 120.570 -0.034 0.000 2.598 81 I HA 0.013 4.184 4.170 0.002 0.000 0.284 81 I C 1.451 177.561 176.117 -0.012 0.000 1.140 81 I CA 0.638 61.919 61.300 -0.031 0.000 1.420 81 I CB -0.222 37.747 38.000 -0.052 0.000 1.387 81 I HN 0.396 nan 8.210 nan 0.000 0.553 82 T N 4.243 118.799 114.554 0.003 0.000 2.942 82 T HA 0.459 4.810 4.350 0.002 0.000 0.289 82 T C -2.012 172.699 174.700 0.019 0.000 1.044 82 T CA -1.917 60.189 62.100 0.011 0.000 1.023 82 T CB 2.011 70.889 68.868 0.017 0.000 1.123 82 T HN 0.222 nan 8.240 nan 0.000 0.512 83 P HA -0.042 nan 4.420 nan 0.000 0.218 83 P C 1.440 178.760 177.300 0.034 0.000 1.146 83 P CA 1.268 64.382 63.100 0.022 0.000 0.813 83 P CB -0.262 31.449 31.700 0.018 0.000 0.778 84 A N -0.502 122.340 122.820 0.037 0.000 2.121 84 A HA -0.155 4.166 4.320 0.002 0.000 0.218 84 A C 1.774 179.400 177.584 0.071 0.000 1.154 84 A CA 1.383 53.448 52.037 0.047 0.000 0.679 84 A CB -0.912 18.114 19.000 0.044 0.000 0.795 84 A HN 0.132 nan 8.150 nan 0.000 0.458 85 D N 0.304 120.753 120.400 0.082 0.000 2.348 85 D HA 0.193 4.834 4.640 0.002 0.000 0.211 85 D C 0.981 177.399 176.300 0.197 0.000 0.998 85 D CA 0.707 54.793 54.000 0.142 0.000 0.873 85 D CB -0.120 40.735 40.800 0.092 0.000 0.925 85 D HN 0.431 nan 8.370 nan 0.000 0.524 86 A N 0.760 123.653 122.820 0.122 0.000 2.531 86 A HA 0.474 4.795 4.320 0.002 0.000 0.236 86 A C 0.952 178.615 177.584 0.133 0.000 1.062 86 A CA 0.894 53.005 52.037 0.123 0.000 0.760 86 A CB 0.336 19.376 19.000 0.066 0.000 0.995 86 A HN 0.288 nan 8.150 nan 0.000 0.501 87 G N 0.089 108.983 108.800 0.157 0.000 2.343 87 G HA2 0.444 4.405 3.960 0.002 0.000 0.289 87 G HA3 0.444 4.405 3.960 0.002 0.000 0.289 87 G C -0.754 174.184 174.900 0.064 0.000 1.295 87 G CA -0.171 44.960 45.100 0.051 0.000 0.869 87 G HN 0.992 nan 8.290 nan 0.000 0.522 88 T N 1.021 115.536 114.554 -0.065 0.000 2.744 88 T HA 0.592 4.943 4.350 0.002 0.000 0.291 88 T C -1.046 173.501 174.700 -0.255 0.000 0.957 88 T CA 0.180 62.215 62.100 -0.107 0.000 1.002 88 T CB 0.648 69.456 68.868 -0.099 0.000 0.919 88 T HN 0.365 nan 8.240 nan 0.000 0.468 89 Y N 1.902 122.106 120.300 -0.161 0.000 2.360 89 Y HA 0.519 5.070 4.550 0.001 0.000 0.337 89 Y C -0.462 175.441 175.900 0.006 0.000 1.039 89 Y CA -1.042 57.101 58.100 0.073 0.000 1.109 89 Y CB 1.291 39.857 38.460 0.176 0.000 1.201 89 Y HN 0.578 nan 8.280 nan 0.000 0.458 90 Y N 1.480 122.062 120.300 0.470 0.000 2.376 90 Y HA 0.426 4.977 4.550 0.002 0.000 0.340 90 Y C -0.404 175.395 175.900 -0.169 0.000 0.965 90 Y CA -1.150 57.048 58.100 0.163 0.000 1.078 90 Y CB 1.643 40.179 38.460 0.126 0.000 1.193 90 Y HN 0.595 nan 8.280 nan 0.000 0.452 91 c N 5.171 123.459 118.600 -0.520 0.000 2.265 91 c HA 0.850 5.421 4.570 0.002 0.000 0.332 91 c C -0.623 173.233 174.090 -0.390 0.000 1.248 91 c CA -0.386 55.349 56.329 -0.990 0.000 1.727 91 c CB -1.431 40.303 42.510 -1.293 0.000 2.348 91 c HN 0.627 nan 8.230 nan 0.000 0.519 92 V N 6.255 126.012 119.914 -0.262 0.000 2.604 92 V HA 0.511 4.632 4.120 0.002 0.000 0.305 92 V C -0.341 175.591 176.094 -0.269 0.000 1.043 92 V CA -0.659 61.519 62.300 -0.203 0.000 0.888 92 V CB 1.935 33.719 31.823 -0.066 0.000 0.995 92 V HN 0.811 nan 8.190 nan 0.000 0.429 93 K N 3.343 123.548 120.400 -0.325 0.000 2.156 93 K HA 0.657 4.978 4.320 0.002 0.000 0.271 93 K C -1.474 174.921 176.600 -0.342 0.000 0.995 93 K CA -0.045 56.114 56.287 -0.213 0.000 0.890 93 K CB 0.829 33.289 32.500 -0.066 0.000 1.073 93 K HN 0.365 nan 8.250 nan 0.000 0.454 94 F N 1.972 121.945 119.950 0.038 0.000 2.556 94 F HA 0.577 5.104 4.527 -0.000 0.000 0.327 94 F C 0.539 176.338 175.800 -0.003 0.000 1.059 94 F CA -0.773 57.260 58.000 0.055 0.000 0.953 94 F CB 1.888 40.917 39.000 0.047 0.000 1.227 94 F HN 0.287 nan 8.300 nan 0.000 0.478 95 R N 1.143 121.748 120.500 0.176 0.000 2.664 95 R HA 0.425 4.766 4.340 0.002 0.000 0.286 95 R C -0.788 175.552 176.300 0.066 0.000 0.967 95 R CA -1.291 54.821 56.100 0.021 0.000 0.933 95 R CB 1.438 31.682 30.300 -0.095 0.000 1.146 95 R HN 0.319 nan 8.270 nan 0.000 0.468 96 K N 1.109 121.520 120.400 0.018 0.000 2.326 96 K HA 0.432 4.753 4.320 0.002 0.000 0.275 96 K C 0.281 176.888 176.600 0.012 0.000 1.018 96 K CA -0.074 56.223 56.287 0.017 0.000 0.962 96 K CB 1.375 33.876 32.500 0.003 0.000 0.953 96 K HN 0.899 nan 8.250 nan 0.000 0.475 97 G N -0.377 108.431 108.800 0.014 0.000 2.488 97 G HA2 0.218 4.179 3.960 0.002 0.000 0.301 97 G HA3 0.218 4.179 3.960 0.002 0.000 0.301 97 G C -1.398 173.505 174.900 0.005 0.000 1.339 97 G CA -0.612 44.494 45.100 0.011 0.000 0.803 97 G HN 0.275 nan 8.290 nan 0.000 0.482 98 S N 2.353 118.055 115.700 0.005 0.000 2.457 98 S HA 0.565 5.036 4.470 0.002 0.000 0.216 98 S C -1.541 173.061 174.600 0.003 0.000 1.392 98 S CA -0.678 57.523 58.200 0.001 0.000 1.102 98 S CB 0.667 63.866 63.200 -0.001 0.000 1.114 98 S HN 0.663 nan 8.310 nan 0.000 0.484 99 P HA 0.554 nan 4.420 nan 0.000 0.287 99 P C -0.888 176.420 177.300 0.014 0.000 1.296 99 P CA -0.703 62.397 63.100 -0.001 0.000 0.811 99 P CB 0.560 32.254 31.700 -0.010 0.000 1.211 100 D N -0.023 120.379 120.400 0.004 0.000 2.378 100 D HA 0.278 4.920 4.640 0.002 0.000 0.238 100 D C 0.192 176.569 176.300 0.127 0.000 1.180 100 D CA 0.577 54.605 54.000 0.047 0.000 0.895 100 D CB 0.218 41.007 40.800 -0.018 0.000 1.192 100 D HN 0.491 nan 8.370 nan 0.000 0.438 101 T N -2.587 112.105 114.554 0.230 0.000 2.893 101 T HA 0.405 4.756 4.350 0.002 0.000 0.291 101 T C -0.220 174.711 174.700 0.384 0.000 1.028 101 T CA -1.098 61.159 62.100 0.261 0.000 0.995 101 T CB 1.851 70.806 68.868 0.145 0.000 1.051 101 T HN 0.291 nan 8.240 nan 0.000 0.470 102 E N 1.282 121.627 120.200 0.242 0.000 2.324 102 E HA 0.232 4.583 4.350 0.002 0.000 0.271 102 E C -0.531 176.050 176.600 -0.032 0.000 1.028 102 E CA -0.529 55.789 56.400 -0.136 0.000 0.890 102 E CB 0.416 29.993 29.700 -0.205 0.000 1.004 102 E HN 0.640 nan 8.360 nan 0.000 0.431 103 F N 4.910 124.705 119.950 -0.259 0.000 2.298 103 F HA 0.369 4.901 4.527 0.009 0.000 0.282 103 F C 0.061 175.759 175.800 -0.169 0.000 1.045 103 F CA 0.671 58.578 58.000 -0.156 0.000 1.280 103 F CB 0.546 39.476 39.000 -0.116 0.000 1.114 103 F HN 0.300 nan 8.300 nan 0.000 0.546 104 K N -0.437 119.802 120.400 -0.268 0.000 2.527 104 K HA 0.425 4.746 4.320 0.002 0.000 0.260 104 K C -1.480 174.972 176.600 -0.247 0.000 0.937 104 K CA -0.703 55.388 56.287 -0.326 0.000 0.826 104 K CB 2.290 34.578 32.500 -0.353 0.000 1.359 104 K HN -0.037 nan 8.250 nan 0.000 0.434 105 S N 0.224 115.801 115.700 -0.206 0.000 2.536 105 S HA 0.644 5.115 4.470 0.002 0.000 0.298 105 S C -0.280 174.273 174.600 -0.078 0.000 1.083 105 S CA -0.564 57.547 58.200 -0.149 0.000 0.995 105 S CB 1.326 64.433 63.200 -0.156 0.000 1.058 105 S HN 0.727 nan 8.310 nan 0.000 0.488 106 G N 1.265 110.040 108.800 -0.042 0.000 2.636 106 G HA2 0.464 4.425 3.960 0.002 0.000 0.246 106 G HA3 0.464 4.425 3.960 0.002 0.000 0.246 106 G C 0.973 175.950 174.900 0.128 0.000 1.216 106 G CA 0.010 45.117 45.100 0.012 0.000 0.854 106 G HN 1.054 nan 8.290 nan 0.000 0.572 107 A N -0.373 122.511 122.820 0.106 0.000 2.167 107 A HA 0.541 4.863 4.320 0.002 0.000 0.214 107 A C 1.414 179.115 177.584 0.197 0.000 1.151 107 A CA 1.364 53.486 52.037 0.142 0.000 0.735 107 A CB -0.716 18.329 19.000 0.074 0.000 0.802 107 A HN 2.524 nan 8.150 nan 0.000 0.467 108 G N -2.484 106.365 108.800 0.082 0.000 2.640 108 G HA2 0.214 4.176 3.960 0.002 0.000 0.686 108 G HA3 0.214 4.176 3.960 0.002 0.000 0.686 108 G C -0.631 174.204 174.900 -0.109 0.000 1.229 108 G CA -0.376 44.562 45.100 -0.269 0.000 0.796 108 G HN 0.556 nan 8.290 nan 0.000 0.654 109 T N 1.365 115.855 114.554 -0.107 0.000 2.864 109 T HA 0.509 4.860 4.350 0.002 0.000 0.299 109 T C -0.251 174.467 174.700 0.030 0.000 1.011 109 T CA -0.424 61.690 62.100 0.023 0.000 0.975 109 T CB 1.689 70.629 68.868 0.121 0.000 0.962 109 T HN 0.709 nan 8.240 nan 0.000 0.448 110 E N 2.896 123.108 120.200 0.019 0.000 2.180 110 E HA 0.392 4.743 4.350 0.002 0.000 0.283 110 E C -0.864 175.769 176.600 0.054 0.000 1.061 110 E CA -0.593 55.832 56.400 0.041 0.000 0.861 110 E CB 0.328 30.042 29.700 0.023 0.000 1.056 110 E HN 0.391 nan 8.360 nan 0.000 0.407 111 L N 4.327 125.615 121.223 0.108 0.000 2.295 111 L HA 0.552 4.894 4.340 0.002 0.000 0.285 111 L C -0.758 176.145 176.870 0.055 0.000 1.035 111 L CA -0.069 54.802 54.840 0.051 0.000 0.806 111 L CB 1.318 43.385 42.059 0.014 0.000 1.214 111 L HN 0.583 nan 8.230 nan 0.000 0.426 112 S N 3.794 119.503 115.700 0.015 0.000 2.542 112 S HA 0.886 5.357 4.470 0.002 0.000 0.293 112 S C -0.885 173.714 174.600 -0.001 0.000 1.089 112 S CA -0.794 57.416 58.200 0.015 0.000 0.961 112 S CB 1.774 64.981 63.200 0.012 0.000 1.062 112 S HN 0.451 nan 8.310 nan 0.000 0.483 113 V N 1.059 120.976 119.914 0.005 0.000 2.555 113 V HA 0.906 5.027 4.120 0.002 0.000 0.302 113 V C 0.616 176.709 176.094 -0.002 0.000 1.038 113 V CA -0.787 61.511 62.300 -0.003 0.000 0.887 113 V CB 1.263 33.088 31.823 0.003 0.000 0.991 113 V HN 1.227 nan 8.190 nan 0.000 0.434 114 R N 1.885 122.381 120.500 -0.007 0.000 2.407 114 R HA 0.970 5.312 4.340 0.002 0.000 0.303 114 R C -0.176 176.121 176.300 -0.005 0.000 0.981 114 R CA 0.095 56.192 56.100 -0.005 0.000 0.905 114 R CB 1.415 31.710 30.300 -0.008 0.000 1.099 114 R HN 1.767 nan 8.270 nan 0.000 0.459 115 A N 0.000 122.819 122.820 -0.002 0.000 2.254 115 A HA 0.000 4.321 4.320 0.002 0.000 0.244 115 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 115 A CB 0.000 19.000 19.000 0.001 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486