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 3cx5_1_S DATA FIRST_RESID 2 DATA SEQUENCE GPPSGKTYMG WWGHMGGPKQ KGITSYAVSP YAQKPLQGIF HNAVFNSFRR DATA SEQUENCE FKSQFLYVLI PAGIYWYWWK NGNEYNEFLY SKAGREELER VNV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 2 G C 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 P HA 0.560 nan 4.420 nan 0.000 0.277 3 P C -2.635 174.650 177.300 -0.025 0.000 1.240 3 P CA -0.906 62.181 63.100 -0.022 0.000 0.798 3 P CB 0.406 32.094 31.700 -0.020 0.000 0.979 4 P HA 0.245 nan 4.420 nan 0.000 0.271 4 P C -0.327 176.958 177.300 -0.025 0.000 1.226 4 P CA -0.003 63.082 63.100 -0.025 0.000 0.765 4 P CB 0.490 32.176 31.700 -0.023 0.000 0.835 5 S N 1.601 117.284 115.700 -0.028 0.000 2.621 5 S HA 0.680 5.164 4.470 0.025 0.000 0.302 5 S C 0.239 174.821 174.600 -0.030 0.000 1.093 5 S CA -0.654 57.530 58.200 -0.027 0.000 1.017 5 S CB 0.801 63.983 63.200 -0.029 0.000 1.077 5 S HN 0.541 nan 8.310 nan 0.000 0.517 6 G N 3.299 112.081 108.800 -0.030 0.000 2.340 6 G HA2 0.234 4.209 3.960 0.025 0.000 0.245 6 G HA3 0.234 4.209 3.960 0.025 0.000 0.245 6 G C -0.260 174.609 174.900 -0.052 0.000 1.294 6 G CA -0.225 44.852 45.100 -0.039 0.000 0.896 6 G HN 0.579 nan 8.290 nan 0.000 0.522 7 K N 0.851 121.207 120.400 -0.073 0.000 2.295 7 K HA 0.299 4.634 4.320 0.025 0.000 0.270 7 K C 1.065 177.565 176.600 -0.166 0.000 1.011 7 K CA -0.065 56.161 56.287 -0.102 0.000 0.953 7 K CB 1.197 33.630 32.500 -0.111 0.000 0.956 7 K HN 0.749 nan 8.250 nan 0.000 0.477 8 T N -2.008 112.444 114.554 -0.170 0.000 2.718 8 T HA 0.377 4.742 4.350 0.025 0.000 0.267 8 T C 0.716 175.215 174.700 -0.335 0.000 0.957 8 T CA -0.448 61.522 62.100 -0.216 0.000 1.025 8 T CB 0.144 68.987 68.868 -0.042 0.000 1.355 8 T HN 0.452 nan 8.240 nan 0.000 0.572 9 Y N -0.211 120.089 120.300 0.001 0.000 2.468 9 Y HA 0.508 5.073 4.550 0.025 0.000 0.268 9 Y C 0.800 176.688 175.900 -0.020 0.000 1.177 9 Y CA -0.558 57.537 58.100 -0.008 0.000 1.265 9 Y CB 0.357 38.809 38.460 -0.013 0.000 1.103 9 Y HN 0.360 nan 8.280 nan 0.000 0.522 10 M N -0.299 119.346 119.600 0.075 0.000 2.393 10 M HA 0.577 5.072 4.480 0.025 0.000 0.299 10 M C -0.039 176.267 176.300 0.009 0.000 1.103 10 M CA -0.456 54.855 55.300 0.017 0.000 0.910 10 M CB 1.524 34.126 32.600 0.003 0.000 1.659 10 M HN 0.190 nan 8.290 nan 0.000 0.445 11 G N 3.353 112.125 108.800 -0.046 0.000 3.392 11 G HA2 0.434 4.408 3.960 0.025 0.000 0.188 11 G HA3 0.434 4.408 3.960 0.025 0.000 0.188 11 G C -1.378 173.477 174.900 -0.075 0.000 1.485 11 G CA -0.344 44.723 45.100 -0.055 0.000 0.943 11 G HN 0.736 nan 8.290 nan 0.000 0.627 12 W N -1.437 119.410 121.300 -0.755 0.000 2.961 12 W HA 0.382 5.057 4.660 0.026 0.000 0.368 12 W C -1.148 175.001 176.519 -0.616 0.000 1.213 12 W CA -1.390 55.573 57.345 -0.636 0.000 1.173 12 W CB 0.778 30.044 29.460 -0.324 0.000 1.487 12 W HN 0.395 nan 8.180 nan 0.000 0.585 13 W N 1.983 123.084 121.300 -0.332 0.000 2.443 13 W HA 0.315 4.989 4.660 0.024 0.000 0.335 13 W C 1.313 177.859 176.519 0.046 0.000 1.382 13 W CA 2.353 59.605 57.345 -0.154 0.000 1.305 13 W CB -0.419 28.966 29.460 -0.126 0.000 1.283 13 W HN 0.686 nan 8.180 nan 0.000 0.567 14 G N 1.883 110.837 108.800 0.256 0.000 2.254 14 G HA2 -0.321 3.654 3.960 0.025 0.000 0.225 14 G HA3 -0.321 3.654 3.960 0.025 0.000 0.225 14 G C -0.043 175.020 174.900 0.270 0.000 1.003 14 G CA 0.248 45.507 45.100 0.265 0.000 0.622 14 G HN 1.196 nan 8.290 nan 0.000 0.507 15 H N -3.529 115.600 119.070 0.097 0.000 2.946 15 H HA 0.651 5.223 4.556 0.025 0.000 0.217 15 H C 1.165 176.510 175.328 0.028 0.000 1.393 15 H CA -0.100 55.984 56.048 0.060 0.000 1.306 15 H CB -0.051 29.752 29.762 0.068 0.000 2.062 15 H HN 0.060 nan 8.280 nan 0.000 0.520 16 M N 1.359 120.870 119.600 -0.149 0.000 2.358 16 M HA 0.171 4.666 4.480 0.025 0.000 0.264 16 M C 1.869 178.111 176.300 -0.097 0.000 1.064 16 M CA 1.927 57.099 55.300 -0.213 0.000 1.093 16 M CB -0.308 32.148 32.600 -0.239 0.000 1.401 16 M HN 0.979 nan 8.290 nan 0.000 0.440 17 G N -1.397 107.392 108.800 -0.018 0.000 2.144 17 G HA2 -0.136 3.838 3.960 0.025 0.000 0.218 17 G HA3 -0.136 3.838 3.960 0.025 0.000 0.218 17 G C 0.420 175.332 174.900 0.021 0.000 0.988 17 G CA -0.073 45.039 45.100 0.019 0.000 0.659 17 G HN 0.863 nan 8.290 nan 0.000 0.522 18 G N -0.003 108.798 108.800 0.002 0.000 2.537 18 G HA2 0.763 4.738 3.960 0.025 0.000 0.297 18 G HA3 0.763 4.738 3.960 0.025 0.000 0.297 18 G C -1.129 173.779 174.900 0.014 0.000 1.310 18 G CA -0.276 44.826 45.100 0.003 0.000 1.027 18 G HN 0.367 nan 8.290 nan 0.000 0.505 19 P HA 0.279 nan 4.420 nan 0.000 0.276 19 P C -0.692 176.617 177.300 0.014 0.000 1.244 19 P CA -0.447 62.661 63.100 0.014 0.000 0.801 19 P CB 1.097 32.803 31.700 0.010 0.000 1.006 20 K N 1.376 121.786 120.400 0.016 0.000 2.451 20 K HA 0.090 4.424 4.320 0.025 0.000 0.280 20 K C 0.395 177.003 176.600 0.012 0.000 1.020 20 K CA 0.206 56.503 56.287 0.017 0.000 1.008 20 K CB 0.252 32.762 32.500 0.017 0.000 0.917 20 K HN 0.420 nan 8.250 nan 0.000 0.478 21 Q N 2.383 122.190 119.800 0.012 0.000 2.282 21 Q HA 0.379 4.734 4.340 0.025 0.000 0.260 21 Q C -0.807 175.197 176.000 0.006 0.000 0.964 21 Q CA -0.580 55.227 55.803 0.008 0.000 0.880 21 Q CB 2.170 30.912 28.738 0.006 0.000 1.286 21 Q HN 0.359 nan 8.270 nan 0.000 0.445 22 K N -0.147 120.255 120.400 0.004 0.000 2.572 22 K HA 0.419 4.754 4.320 0.025 0.000 0.263 22 K C -0.215 176.386 176.600 0.003 0.000 0.932 22 K CA 0.261 56.549 56.287 0.003 0.000 0.838 22 K CB 1.419 33.922 32.500 0.005 0.000 1.366 22 K HN 0.707 nan 8.250 nan 0.000 0.425 23 G N 2.514 111.315 108.800 0.001 0.000 2.217 23 G HA2 -0.216 3.759 3.960 0.025 0.000 0.246 23 G HA3 -0.216 3.759 3.960 0.025 0.000 0.246 23 G C -0.071 174.832 174.900 0.005 0.000 0.990 23 G CA 0.268 45.371 45.100 0.005 0.000 0.627 23 G HN 0.453 nan 8.290 nan 0.000 0.522 24 I N 1.950 122.519 120.570 -0.002 0.000 2.353 24 I HA 0.482 4.667 4.170 0.025 0.000 0.293 24 I C -0.009 176.091 176.117 -0.029 0.000 0.992 24 I CA -0.289 61.009 61.300 -0.003 0.000 1.268 24 I CB 1.736 39.734 38.000 -0.002 0.000 1.387 24 I HN -0.003 nan 8.210 nan 0.000 0.478 25 T N 4.216 118.750 114.554 -0.034 0.000 2.841 25 T HA 0.388 4.753 4.350 0.025 0.000 0.285 25 T C -0.221 174.375 174.700 -0.173 0.000 0.991 25 T CA -0.709 61.306 62.100 -0.142 0.000 0.966 25 T CB 1.499 70.271 68.868 -0.160 0.000 0.962 25 T HN 0.719 nan 8.240 nan 0.000 0.438 26 S N 2.594 118.138 115.700 -0.260 0.000 2.578 26 S HA 0.834 5.319 4.470 0.025 0.000 0.301 26 S C -1.437 172.968 174.600 -0.325 0.000 1.091 26 S CA -0.746 57.366 58.200 -0.147 0.000 1.032 26 S CB 0.969 64.137 63.200 -0.053 0.000 1.064 26 S HN 0.587 nan 8.310 nan 0.000 0.508 27 Y N -0.258 120.045 120.300 0.005 0.000 2.524 27 Y HA 0.795 5.359 4.550 0.025 0.000 0.347 27 Y C 0.190 176.093 175.900 0.005 0.000 1.005 27 Y CA -0.737 57.365 58.100 0.004 0.000 1.025 27 Y CB 2.310 40.773 38.460 0.005 0.000 1.275 27 Y HN 1.164 nan 8.280 nan 0.000 0.460 28 A N 1.120 124.036 122.820 0.159 0.000 2.606 28 A HA 0.892 5.226 4.320 0.025 0.000 0.293 28 A C -2.016 175.616 177.584 0.080 0.000 1.082 28 A CA -0.754 51.339 52.037 0.093 0.000 0.685 28 A CB 1.407 20.440 19.000 0.055 0.000 1.284 28 A HN 0.465 nan 8.150 nan 0.000 0.408 29 V N 0.543 120.494 119.914 0.060 0.000 2.735 29 V HA 0.608 4.743 4.120 0.025 0.000 0.310 29 V C 0.748 176.876 176.094 0.056 0.000 1.061 29 V CA -0.550 61.783 62.300 0.055 0.000 0.913 29 V CB 1.967 33.817 31.823 0.045 0.000 1.005 29 V HN 1.103 nan 8.190 nan 0.000 0.428 30 S N 4.271 120.013 115.700 0.070 0.000 2.549 30 S HA 0.142 4.627 4.470 0.025 0.000 0.286 30 S C -1.441 173.223 174.600 0.106 0.000 1.314 30 S CA -0.517 57.748 58.200 0.107 0.000 1.062 30 S CB 0.978 64.262 63.200 0.139 0.000 0.865 30 S HN 0.605 nan 8.310 nan 0.000 0.498 31 P HA -0.068 nan 4.420 nan 0.000 0.218 31 P C 0.431 177.715 177.300 -0.026 0.000 1.148 31 P CA 1.244 64.335 63.100 -0.015 0.000 0.822 31 P CB -0.036 31.604 31.700 -0.100 0.000 0.784 32 Y N -0.635 119.664 120.300 -0.002 0.000 2.421 32 Y HA -0.036 4.529 4.550 0.026 0.000 0.292 32 Y C 2.294 178.194 175.900 -0.000 0.000 1.136 32 Y CA 1.064 59.163 58.100 -0.002 0.000 1.255 32 Y CB -0.900 37.558 38.460 -0.003 0.000 0.991 32 Y HN -0.076 nan 8.280 nan 0.000 0.552 33 A N -0.752 122.160 122.820 0.153 0.000 2.308 33 A HA 0.135 4.470 4.320 0.025 0.000 0.217 33 A C 0.615 178.230 177.584 0.051 0.000 1.216 33 A CA -0.178 51.911 52.037 0.088 0.000 0.864 33 A CB -0.167 18.876 19.000 0.071 0.000 0.902 33 A HN 0.316 nan 8.150 nan 0.000 0.499 34 Q N 0.172 119.994 119.800 0.037 0.000 2.215 34 Q HA 0.359 4.714 4.340 0.025 0.000 0.256 34 Q C -0.847 175.157 176.000 0.006 0.000 0.972 34 Q CA -0.805 55.008 55.803 0.016 0.000 0.889 34 Q CB 1.281 30.022 28.738 0.006 0.000 1.281 34 Q HN 0.269 nan 8.270 nan 0.000 0.456 35 K N 2.852 123.255 120.400 0.005 0.000 2.472 35 K HA 0.027 4.362 4.320 0.025 0.000 0.280 35 K C -1.992 174.602 176.600 -0.010 0.000 1.028 35 K CA -0.807 55.481 56.287 0.002 0.000 1.045 35 K CB 0.007 32.512 32.500 0.007 0.000 0.902 35 K HN 0.314 nan 8.250 nan 0.000 0.478 36 P HA -0.112 nan 4.420 nan 0.000 0.219 36 P C -0.499 176.783 177.300 -0.030 0.000 1.501 36 P CA 0.409 63.494 63.100 -0.024 0.000 1.124 36 P CB -0.321 31.369 31.700 -0.015 0.000 1.848 37 L N 0.503 121.704 121.223 -0.038 0.000 3.954 37 L HA -0.245 4.110 4.340 0.025 0.000 0.462 37 L C 1.720 178.558 176.870 -0.054 0.000 1.195 37 L CA 0.709 55.520 54.840 -0.049 0.000 0.739 37 L CB -1.933 40.089 42.059 -0.062 0.000 1.599 37 L HN 0.420 nan 8.230 nan 0.000 0.838 38 Q N -1.035 118.747 119.800 -0.030 0.000 2.352 38 Q HA 0.149 4.504 4.340 0.025 0.000 0.212 38 Q C 1.483 177.480 176.000 -0.004 0.000 0.888 38 Q CA 0.649 56.442 55.803 -0.017 0.000 0.934 38 Q CB 0.427 29.171 28.738 0.010 0.000 1.093 38 Q HN 0.469 nan 8.270 nan 0.000 0.523 39 G N 1.259 110.057 108.800 -0.003 0.000 3.414 39 G HA2 0.214 4.189 3.960 0.025 0.000 0.258 39 G HA3 0.214 4.189 3.960 0.025 0.000 0.258 39 G C 0.655 175.559 174.900 0.007 0.000 1.348 39 G CA -0.215 44.901 45.100 0.027 0.000 1.319 39 G HN 0.226 nan 8.290 nan 0.000 0.555 40 I N -0.371 120.154 120.570 -0.075 0.000 2.244 40 I HA 0.143 4.328 4.170 0.025 0.000 0.231 40 I C 1.088 177.161 176.117 -0.073 0.000 1.065 40 I CA 0.201 61.392 61.300 -0.183 0.000 1.358 40 I CB -0.349 37.370 38.000 -0.469 0.000 1.130 40 I HN 0.057 nan 8.210 nan 0.000 0.411 41 F N 0.769 120.785 119.950 0.111 0.000 2.545 41 F HA -0.040 4.500 4.527 0.021 0.000 0.348 41 F C 1.538 177.479 175.800 0.236 0.000 1.163 41 F CA 0.956 59.047 58.000 0.151 0.000 1.331 41 F CB 0.112 39.185 39.000 0.121 0.000 1.138 41 F HN 0.276 nan 8.300 nan 0.000 0.602 42 H N 0.540 119.819 119.070 0.348 0.000 4.723 42 H HA -0.294 4.274 4.556 0.019 0.000 0.103 42 H C 0.568 176.053 175.328 0.263 0.000 0.619 42 H CA 1.997 58.182 56.048 0.228 0.000 1.203 42 H CB -1.336 28.502 29.762 0.125 0.000 0.604 42 H HN 0.735 nan 8.280 nan 0.000 0.623 43 N N -0.617 118.238 118.700 0.258 0.000 2.205 43 N HA 0.557 5.312 4.740 0.025 0.000 0.201 43 N C 1.013 176.737 175.510 0.357 0.000 1.128 43 N CA 0.511 53.735 53.050 0.290 0.000 0.867 43 N CB 1.070 39.653 38.487 0.159 0.000 0.996 43 N HN 0.475 nan 8.380 nan 0.000 0.503 44 A N -0.690 122.287 122.820 0.260 0.000 2.591 44 A HA 0.203 4.538 4.320 0.025 0.000 0.204 44 A C 1.304 178.935 177.584 0.077 0.000 1.410 44 A CA -0.166 51.905 52.037 0.056 0.000 1.065 44 A CB -0.041 18.965 19.000 0.010 0.000 1.362 44 A HN 0.088 nan 8.150 nan 0.000 0.566 45 V N 0.203 120.278 119.914 0.268 0.000 2.788 45 V HA -0.030 4.105 4.120 0.025 0.000 0.251 45 V C 2.017 178.286 176.094 0.292 0.000 1.068 45 V CA 2.222 64.712 62.300 0.316 0.000 1.090 45 V CB -0.643 31.415 31.823 0.392 0.000 0.710 45 V HN 0.680 nan 8.190 nan 0.000 0.467 46 F N 0.684 120.701 119.950 0.111 0.000 2.270 46 F HA 0.067 4.585 4.527 -0.014 0.000 0.295 46 F C 1.958 177.796 175.800 0.063 0.000 1.087 46 F CA 1.721 59.766 58.000 0.076 0.000 1.365 46 F CB -0.934 38.065 39.000 -0.001 0.000 1.056 46 F HN 0.249 nan 8.300 nan 0.000 0.506 47 N N 0.744 118.737 118.700 -1.179 0.000 2.216 47 N HA -0.104 4.651 4.740 0.025 0.000 0.183 47 N C 0.806 176.066 175.510 -0.417 0.000 1.017 47 N CA 0.817 53.291 53.050 -0.960 0.000 0.861 47 N CB -0.118 37.804 38.487 -0.942 0.000 0.986 47 N HN 0.292 nan 8.380 nan 0.000 0.428 48 S N -1.308 114.243 115.700 -0.247 0.000 2.572 48 S HA 0.142 4.627 4.470 0.025 0.000 0.279 48 S C 0.154 174.759 174.600 0.008 0.000 1.341 48 S CA 0.069 58.152 58.200 -0.194 0.000 1.043 48 S CB -0.434 62.682 63.200 -0.141 0.000 0.887 48 S HN 0.393 nan 8.310 nan 0.000 0.516 49 F N 0.216 120.258 119.950 0.153 0.000 2.611 49 F HA -0.260 4.288 4.527 0.035 0.000 0.542 49 F C 1.833 177.648 175.800 0.025 0.000 0.522 49 F CA 1.364 59.468 58.000 0.173 0.000 0.997 49 F CB -1.070 37.985 39.000 0.092 0.000 1.739 49 F HN 0.627 nan 8.300 nan 0.000 0.263 50 R N 1.233 121.765 120.500 0.053 0.000 2.100 50 R HA 0.033 4.388 4.340 0.025 0.000 0.220 50 R C 2.081 178.331 176.300 -0.083 0.000 1.091 50 R CA 1.384 57.476 56.100 -0.012 0.000 0.986 50 R CB -0.042 30.200 30.300 -0.097 0.000 0.888 50 R HN 0.371 nan 8.270 nan 0.000 0.444 51 R N -0.523 119.815 120.500 -0.269 0.000 2.073 51 R HA -0.057 4.298 4.340 0.025 0.000 0.229 51 R C 1.878 177.985 176.300 -0.321 0.000 1.120 51 R CA 1.248 57.106 56.100 -0.402 0.000 0.967 51 R CB -0.189 29.665 30.300 -0.744 0.000 0.862 51 R HN 0.196 nan 8.270 nan 0.000 0.436 52 F N 1.123 121.089 119.950 0.027 0.000 2.661 52 F HA 0.057 4.592 4.527 0.013 0.000 0.298 52 F C 2.204 178.126 175.800 0.203 0.000 1.137 52 F CA 0.528 58.585 58.000 0.095 0.000 1.454 52 F CB -0.194 38.823 39.000 0.028 0.000 1.103 52 F HN -0.089 nan 8.300 nan 0.000 0.577 53 K N -0.107 120.452 120.400 0.265 0.000 2.228 53 K HA -0.037 4.298 4.320 0.025 0.000 0.202 53 K C 1.742 178.597 176.600 0.425 0.000 1.051 53 K CA 1.053 57.502 56.287 0.270 0.000 0.960 53 K CB 0.029 32.605 32.500 0.126 0.000 0.743 53 K HN 0.083 nan 8.250 nan 0.000 0.458 54 S N 0.520 116.379 115.700 0.265 0.000 2.478 54 S HA 0.039 4.524 4.470 0.025 0.000 0.222 54 S C 1.351 176.127 174.600 0.293 0.000 1.008 54 S CA 0.383 58.715 58.200 0.218 0.000 0.928 54 S CB 0.270 63.541 63.200 0.119 0.000 0.781 54 S HN 0.312 nan 8.310 nan 0.000 0.518 55 Q N 0.105 120.116 119.800 0.351 0.000 2.391 55 Q HA 0.236 4.591 4.340 0.025 0.000 0.243 55 Q C 1.775 178.007 176.000 0.386 0.000 0.874 55 Q CA 0.171 56.227 55.803 0.421 0.000 0.950 55 Q CB -0.471 28.465 28.738 0.330 0.000 1.103 55 Q HN 0.726 nan 8.270 nan 0.000 0.544 56 F N 0.524 120.595 119.950 0.202 0.000 2.147 56 F HA -0.203 4.355 4.527 0.050 0.000 0.301 56 F C 1.648 177.494 175.800 0.076 0.000 1.084 56 F CA 1.138 59.224 58.000 0.142 0.000 1.268 56 F CB -0.661 38.417 39.000 0.130 0.000 1.009 56 F HN -0.063 nan 8.300 nan 0.000 0.486 57 L N -0.894 119.820 121.223 -0.849 0.000 2.201 57 L HA -0.181 4.174 4.340 0.025 0.000 0.212 57 L C 2.334 178.974 176.870 -0.384 0.000 1.105 57 L CA 1.197 55.571 54.840 -0.777 0.000 0.775 57 L CB -0.863 40.680 42.059 -0.859 0.000 0.913 57 L HN 0.223 nan 8.230 nan 0.000 0.440 58 Y N -1.119 119.112 120.300 -0.114 0.000 2.352 58 Y HA -0.165 4.400 4.550 0.024 0.000 0.292 58 Y C 2.351 178.251 175.900 -0.001 0.000 1.136 58 Y CA 0.709 58.788 58.100 -0.035 0.000 1.227 58 Y CB -0.144 38.313 38.460 -0.005 0.000 0.991 58 Y HN -0.082 nan 8.280 nan 0.000 0.545 59 V N -0.712 119.294 119.914 0.154 0.000 2.436 59 V HA -0.180 3.955 4.120 0.025 0.000 0.240 59 V C 2.166 178.313 176.094 0.090 0.000 1.040 59 V CA 0.748 63.120 62.300 0.121 0.000 1.052 59 V CB -0.587 31.314 31.823 0.131 0.000 0.707 59 V HN 0.291 nan 8.190 nan 0.000 0.469 60 L N 0.262 121.525 121.223 0.067 0.000 2.042 60 L HA -0.160 4.195 4.340 0.025 0.000 0.210 60 L C 2.336 179.248 176.870 0.070 0.000 1.076 60 L CA 2.253 57.136 54.840 0.072 0.000 0.749 60 L CB -0.523 41.595 42.059 0.099 0.000 0.893 60 L HN 0.278 nan 8.230 nan 0.000 0.432 61 I N 0.368 120.951 120.570 0.022 0.000 2.142 61 I HA -0.232 3.953 4.170 0.025 0.000 0.240 61 I C -0.241 175.954 176.117 0.130 0.000 1.078 61 I CA 1.250 62.583 61.300 0.055 0.000 1.343 61 I CB -1.680 36.315 38.000 -0.008 0.000 1.046 61 I HN 0.220 nan 8.210 nan 0.000 0.405 62 P HA -0.153 nan 4.420 nan 0.000 0.216 62 P C 1.491 178.978 177.300 0.312 0.000 1.150 62 P CA 1.746 64.986 63.100 0.233 0.000 0.837 62 P CB -0.007 31.803 31.700 0.183 0.000 0.786 63 A N -0.216 122.733 122.820 0.214 0.000 1.902 63 A HA -0.083 4.252 4.320 0.025 0.000 0.217 63 A C 2.474 180.218 177.584 0.266 0.000 1.181 63 A CA 2.067 54.231 52.037 0.213 0.000 0.623 63 A CB -1.865 17.203 19.000 0.114 0.000 0.818 63 A HN 0.273 nan 8.150 nan 0.000 0.443 64 G N 0.016 108.953 108.800 0.229 0.000 2.418 64 G HA2 -0.176 3.799 3.960 0.025 0.000 0.217 64 G HA3 -0.176 3.799 3.960 0.025 0.000 0.217 64 G C 1.531 176.653 174.900 0.370 0.000 1.158 64 G CA 1.082 46.345 45.100 0.272 0.000 0.771 64 G HN 0.474 nan 8.290 nan 0.000 0.545 65 I N -0.733 120.022 120.570 0.309 0.000 2.163 65 I HA -0.218 3.967 4.170 0.025 0.000 0.243 65 I C 2.490 178.740 176.117 0.222 0.000 1.085 65 I CA 1.213 62.647 61.300 0.222 0.000 1.347 65 I CB -0.289 37.774 38.000 0.104 0.000 1.044 65 I HN 0.131 nan 8.210 nan 0.000 0.408 66 Y N -0.905 119.588 120.300 0.322 0.000 2.242 66 Y HA -0.262 4.302 4.550 0.024 0.000 0.291 66 Y C 2.314 178.440 175.900 0.376 0.000 1.137 66 Y CA 1.661 59.992 58.100 0.384 0.000 1.181 66 Y CB -0.491 38.142 38.460 0.287 0.000 0.989 66 Y HN 0.222 nan 8.280 nan 0.000 0.527 67 W N -0.528 120.917 121.300 0.242 0.000 2.381 67 W HA -0.240 4.438 4.660 0.029 0.000 0.301 67 W C 1.669 178.238 176.519 0.084 0.000 1.205 67 W CA 1.698 59.109 57.345 0.110 0.000 1.285 67 W CB -0.826 28.558 29.460 -0.125 0.000 1.133 67 W HN 0.155 nan 8.180 nan 0.000 0.521 68 Y N -1.859 118.576 120.300 0.224 0.000 2.314 68 Y HA -0.208 4.355 4.550 0.023 0.000 0.293 68 Y C 2.250 178.184 175.900 0.056 0.000 1.129 68 Y CA 1.088 59.200 58.100 0.019 0.000 1.201 68 Y CB -0.937 37.590 38.460 0.112 0.000 0.999 68 Y HN -0.040 nan 8.280 nan 0.000 0.541 69 W N 0.567 121.911 121.300 0.074 0.000 2.388 69 W HA -0.233 4.441 4.660 0.023 0.000 0.294 69 W C 2.281 178.824 176.519 0.040 0.000 1.212 69 W CA 0.912 58.266 57.345 0.014 0.000 1.271 69 W CB -0.985 28.442 29.460 -0.055 0.000 1.126 69 W HN 0.340 nan 8.180 nan 0.000 0.535 70 W N 1.885 123.144 121.300 -0.067 0.000 2.378 70 W HA -0.214 4.460 4.660 0.023 0.000 0.313 70 W C 1.820 178.202 176.519 -0.230 0.000 1.197 70 W CA 1.465 58.675 57.345 -0.225 0.000 1.304 70 W CB -0.421 28.931 29.460 -0.179 0.000 1.148 70 W HN -0.299 nan 8.180 nan 0.000 0.494 71 K N 0.739 120.746 120.400 -0.656 0.000 2.063 71 K HA -0.235 4.100 4.320 0.025 0.000 0.208 71 K C 1.750 178.081 176.600 -0.448 0.000 1.048 71 K CA 1.514 57.357 56.287 -0.740 0.000 0.928 71 K CB -1.301 30.738 32.500 -0.769 0.000 0.713 71 K HN 0.386 nan 8.250 nan 0.000 0.442 72 N N 0.483 119.044 118.700 -0.232 0.000 2.084 72 N HA -0.133 4.622 4.740 0.025 0.000 0.190 72 N C 1.869 177.319 175.510 -0.099 0.000 1.030 72 N CA 1.531 54.519 53.050 -0.104 0.000 0.849 72 N CB -0.073 38.422 38.487 0.014 0.000 1.012 72 N HN 0.238 nan 8.380 nan 0.000 0.423 73 G N 0.460 109.171 108.800 -0.150 0.000 2.408 73 G HA2 -0.264 3.710 3.960 0.025 0.000 0.217 73 G HA3 -0.264 3.710 3.960 0.025 0.000 0.217 73 G C 1.549 176.312 174.900 -0.227 0.000 1.150 73 G CA 0.660 45.697 45.100 -0.106 0.000 0.776 73 G HN 0.383 nan 8.290 nan 0.000 0.542 74 N N 0.723 119.070 118.700 -0.588 0.000 2.120 74 N HA -0.079 4.676 4.740 0.025 0.000 0.188 74 N C 2.126 177.473 175.510 -0.271 0.000 1.024 74 N CA 1.644 54.317 53.050 -0.627 0.000 0.852 74 N CB -0.213 37.617 38.487 -1.096 0.000 1.003 74 N HN 0.474 nan 8.380 nan 0.000 0.424 75 E N -1.396 118.682 120.200 -0.204 0.000 2.106 75 E HA -0.197 4.168 4.350 0.025 0.000 0.192 75 E C 1.386 178.036 176.600 0.083 0.000 0.984 75 E CA 0.786 57.151 56.400 -0.058 0.000 0.806 75 E CB -0.211 29.451 29.700 -0.063 0.000 0.750 75 E HN 0.455 nan 8.360 nan 0.000 0.458 76 Y N 2.141 122.416 120.300 -0.042 0.000 2.242 76 Y HA -0.188 4.377 4.550 0.025 0.000 0.291 76 Y C 1.965 177.941 175.900 0.127 0.000 1.137 76 Y CA 1.337 59.470 58.100 0.055 0.000 1.181 76 Y CB -0.280 38.192 38.460 0.020 0.000 0.989 76 Y HN 0.010 nan 8.280 nan 0.000 0.527 77 N N 0.640 119.331 118.700 -0.014 0.000 2.142 77 N HA -0.241 4.514 4.740 0.025 0.000 0.186 77 N C 1.965 177.507 175.510 0.054 0.000 1.023 77 N CA 1.559 54.594 53.050 -0.025 0.000 0.852 77 N CB -0.325 38.154 38.487 -0.013 0.000 0.998 77 N HN 0.656 nan 8.380 nan 0.000 0.424 78 E N -0.622 119.600 120.200 0.037 0.000 2.110 78 E HA -0.202 4.163 4.350 0.025 0.000 0.193 78 E C 1.894 178.542 176.600 0.079 0.000 0.988 78 E CA 0.859 57.293 56.400 0.056 0.000 0.804 78 E CB -0.256 29.464 29.700 0.034 0.000 0.745 78 E HN 0.411 nan 8.360 nan 0.000 0.458 79 F N 1.051 120.972 119.950 -0.049 0.000 2.128 79 F HA -0.060 4.482 4.527 0.025 0.000 0.295 79 F C 1.838 177.561 175.800 -0.128 0.000 1.100 79 F CA 1.091 59.055 58.000 -0.059 0.000 1.260 79 F CB -0.260 38.728 39.000 -0.020 0.000 1.009 79 F HN -0.027 nan 8.300 nan 0.000 0.476 80 L N -0.849 120.134 121.223 -0.400 0.000 2.127 80 L HA -0.255 4.100 4.340 0.025 0.000 0.211 80 L C 1.535 178.003 176.870 -0.671 0.000 1.089 80 L CA 1.384 55.850 54.840 -0.624 0.000 0.757 80 L CB -0.724 40.984 42.059 -0.585 0.000 0.899 80 L HN 0.215 nan 8.230 nan 0.000 0.434 81 Y N -0.860 119.275 120.300 -0.275 0.000 2.468 81 Y HA 0.090 4.655 4.550 0.024 0.000 0.268 81 Y C 1.517 177.310 175.900 -0.179 0.000 1.177 81 Y CA -0.492 57.492 58.100 -0.193 0.000 1.265 81 Y CB 0.134 38.516 38.460 -0.130 0.000 1.103 81 Y HN 0.094 nan 8.280 nan 0.000 0.522 82 S N -1.103 114.493 115.700 -0.172 0.000 2.713 82 S HA 0.211 4.696 4.470 0.025 0.000 0.283 82 S C 1.275 175.758 174.600 -0.195 0.000 1.161 82 S CA -0.879 57.240 58.200 -0.136 0.000 0.999 82 S CB 1.873 65.004 63.200 -0.114 0.000 1.039 82 S HN 0.285 nan 8.310 nan 0.000 0.548 83 K N 0.427 120.755 120.400 -0.120 0.000 2.063 83 K HA -0.127 4.208 4.320 0.025 0.000 0.208 83 K C 2.119 178.630 176.600 -0.147 0.000 1.048 83 K CA 1.414 57.634 56.287 -0.111 0.000 0.928 83 K CB -0.854 31.612 32.500 -0.058 0.000 0.713 83 K HN 0.779 nan 8.250 nan 0.000 0.442 84 A N 0.123 122.855 122.820 -0.145 0.000 2.067 84 A HA -0.028 4.307 4.320 0.025 0.000 0.219 84 A C 1.990 179.375 177.584 -0.331 0.000 1.158 84 A CA 1.600 53.567 52.037 -0.116 0.000 0.661 84 A CB -0.429 18.601 19.000 0.050 0.000 0.801 84 A HN 0.517 nan 8.150 nan 0.000 0.452 85 G N -0.271 108.090 108.800 -0.732 0.000 3.088 85 G HA2 0.089 4.064 3.960 0.025 0.000 0.217 85 G HA3 0.089 4.064 3.960 0.025 0.000 0.217 85 G C 1.388 175.955 174.900 -0.555 0.000 1.159 85 G CA 0.420 44.849 45.100 -1.118 0.000 0.760 85 G HN 0.711 nan 8.290 nan 0.000 0.550 86 R N 0.542 120.823 120.500 -0.365 0.000 2.117 86 R HA -0.053 4.302 4.340 0.025 0.000 0.243 86 R C 1.873 178.059 176.300 -0.188 0.000 1.143 86 R CA 1.639 57.583 56.100 -0.261 0.000 0.968 86 R CB -0.331 29.862 30.300 -0.177 0.000 0.863 86 R HN 0.293 nan 8.270 nan 0.000 0.444 87 E N 1.102 121.219 120.200 -0.137 0.000 2.031 87 E HA -0.222 4.143 4.350 0.025 0.000 0.193 87 E C 1.964 178.529 176.600 -0.059 0.000 0.994 87 E CA 1.804 58.160 56.400 -0.072 0.000 0.800 87 E CB -0.039 29.644 29.700 -0.027 0.000 0.752 87 E HN 0.562 nan 8.360 nan 0.000 0.447 88 E N -0.231 119.942 120.200 -0.045 0.000 2.204 88 E HA -0.158 4.207 4.350 0.025 0.000 0.194 88 E C 1.994 178.555 176.600 -0.064 0.000 0.989 88 E CA 0.542 56.948 56.400 0.010 0.000 0.824 88 E CB -0.094 29.700 29.700 0.158 0.000 0.756 88 E HN 0.255 nan 8.360 nan 0.000 0.477 89 L N 1.246 122.356 121.223 -0.189 0.000 2.017 89 L HA -0.179 4.176 4.340 0.025 0.000 0.208 89 L C 1.735 178.507 176.870 -0.163 0.000 1.073 89 L CA 1.997 56.678 54.840 -0.266 0.000 0.745 89 L CB -0.654 41.135 42.059 -0.451 0.000 0.894 89 L HN 0.232 nan 8.230 nan 0.000 0.432 90 E N -0.547 119.576 120.200 -0.128 0.000 2.110 90 E HA -0.262 4.103 4.350 0.025 0.000 0.193 90 E C 2.232 178.806 176.600 -0.043 0.000 0.988 90 E CA 1.079 57.432 56.400 -0.078 0.000 0.804 90 E CB -0.056 29.605 29.700 -0.065 0.000 0.745 90 E HN 0.427 nan 8.360 nan 0.000 0.458 91 R N 0.833 121.314 120.500 -0.031 0.000 2.057 91 R HA -0.113 4.242 4.340 0.025 0.000 0.229 91 R C 2.449 178.755 176.300 0.010 0.000 1.136 91 R CA 1.657 57.755 56.100 -0.002 0.000 0.952 91 R CB -0.078 30.231 30.300 0.015 0.000 0.848 91 R HN 0.221 nan 8.270 nan 0.000 0.430 92 V N -1.024 118.900 119.914 0.016 0.000 3.129 92 V HA 0.007 4.141 4.120 0.025 0.000 0.259 92 V C 1.629 177.737 176.094 0.023 0.000 1.116 92 V CA 1.507 63.831 62.300 0.040 0.000 1.127 92 V CB -0.479 31.396 31.823 0.087 0.000 0.742 92 V HN 0.220 nan 8.190 nan 0.000 0.474 93 N N 0.522 119.217 118.700 -0.008 0.000 2.300 93 N HA 0.044 4.799 4.740 0.025 0.000 0.179 93 N C 0.559 176.075 175.510 0.009 0.000 1.016 93 N CA 1.074 54.122 53.050 -0.004 0.000 0.876 93 N CB 0.254 38.721 38.487 -0.033 0.000 0.979 93 N HN 0.506 nan 8.380 nan 0.000 0.432 94 V N 0.000 119.916 119.914 0.004 0.000 2.409 94 V HA 0.000 4.135 4.120 0.025 0.000 0.244 94 V CA 0.000 62.305 62.300 0.008 0.000 1.235 94 V CB 0.000 31.824 31.823 0.002 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556