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 2eij_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 2.087 124.905 122.820 -0.003 0.000 2.327 3 A HA 0.839 5.159 4.320 0.000 0.000 0.255 3 A C -0.301 177.281 177.584 -0.003 0.000 1.099 3 A CA -0.414 51.621 52.037 -0.003 0.000 0.801 3 A CB 0.124 19.122 19.000 -0.003 0.000 1.062 3 A HN 0.751 nan 8.150 nan 0.000 0.496 4 L N 0.223 121.443 121.223 -0.004 0.000 2.325 4 L HA 0.603 4.943 4.340 0.000 0.000 0.278 4 L C 0.660 177.528 176.870 -0.005 0.000 1.023 4 L CA -0.593 54.244 54.840 -0.005 0.000 0.811 4 L CB 1.678 43.734 42.059 -0.005 0.000 1.249 4 L HN 0.786 nan 8.230 nan 0.000 0.431 5 A N 2.405 125.221 122.820 -0.005 0.000 2.371 5 A HA 0.234 4.554 4.320 0.000 0.000 0.257 5 A C -0.044 177.536 177.584 -0.006 0.000 1.089 5 A CA -0.355 51.679 52.037 -0.006 0.000 0.794 5 A CB 0.321 19.317 19.000 -0.006 0.000 1.029 5 A HN 0.722 nan 8.150 nan 0.000 0.488 6 K N 3.247 123.643 120.400 -0.006 0.000 2.363 6 K HA 0.239 4.559 4.320 0.000 0.000 0.289 6 K C -1.878 174.717 176.600 -0.008 0.000 1.063 6 K CA -1.039 55.244 56.287 -0.006 0.000 0.967 6 K CB 0.231 32.728 32.500 -0.005 0.000 0.987 6 K HN 0.644 nan 8.250 nan 0.000 0.473 7 P HA 0.068 nan 4.420 nan 0.000 0.279 7 P C -0.902 176.392 177.300 -0.011 0.000 1.276 7 P CA -0.641 62.452 63.100 -0.011 0.000 0.801 7 P CB 0.669 32.361 31.700 -0.013 0.000 1.127 8 Q N 0.621 120.413 119.800 -0.014 0.000 2.289 8 Q HA 0.120 4.460 4.340 0.000 0.000 0.273 8 Q C 0.252 176.246 176.000 -0.011 0.000 1.029 8 Q CA 0.726 56.521 55.803 -0.013 0.000 0.896 8 Q CB 0.792 29.520 28.738 -0.017 0.000 1.182 8 Q HN 0.453 nan 8.270 nan 0.000 0.385 9 M N 2.916 122.511 119.600 -0.008 0.000 2.300 9 M HA 0.198 4.678 4.480 0.000 0.000 0.313 9 M C -0.142 176.155 176.300 -0.005 0.000 0.988 9 M CA 0.197 55.493 55.300 -0.007 0.000 1.012 9 M CB 0.858 33.454 32.600 -0.006 0.000 1.586 9 M HN 0.222 nan 8.290 nan 0.000 0.562 10 R N -0.098 120.400 120.500 -0.004 0.000 2.778 10 R HA 0.654 4.994 4.340 0.000 0.000 0.277 10 R C 0.662 176.962 176.300 0.000 0.000 0.977 10 R CA -0.515 55.584 56.100 -0.002 0.000 0.950 10 R CB 0.977 31.276 30.300 -0.001 0.000 1.165 10 R HN 0.204 nan 8.270 nan 0.000 0.474 11 G N 1.541 110.342 108.800 0.003 0.000 2.341 11 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 11 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 11 G C 0.549 175.454 174.900 0.008 0.000 1.021 11 G CA 0.388 45.492 45.100 0.007 0.000 0.905 11 G HN 0.590 nan 8.290 nan 0.000 0.508 12 L N -1.363 119.863 121.223 0.005 0.000 2.093 12 L HA -0.013 4.327 4.340 0.000 0.000 0.208 12 L C 2.830 179.710 176.870 0.017 0.000 1.085 12 L CA 1.471 56.313 54.840 0.005 0.000 0.755 12 L CB -0.378 41.680 42.059 -0.001 0.000 0.904 12 L HN 0.415 nan 8.230 nan 0.000 0.435 13 L N 0.016 121.250 121.223 0.018 0.000 2.056 13 L HA -0.112 4.228 4.340 0.000 0.000 0.207 13 L C 2.648 179.542 176.870 0.041 0.000 1.078 13 L CA 1.854 56.711 54.840 0.027 0.000 0.749 13 L CB -0.530 41.541 42.059 0.018 0.000 0.901 13 L HN 0.135 nan 8.230 nan 0.000 0.433 14 A N -0.312 122.528 122.820 0.033 0.000 1.902 14 A HA -0.229 4.091 4.320 0.000 0.000 0.217 14 A C 2.504 180.121 177.584 0.055 0.000 1.181 14 A CA 1.694 53.754 52.037 0.038 0.000 0.623 14 A CB -0.715 18.300 19.000 0.025 0.000 0.818 14 A HN 0.471 nan 8.150 nan 0.000 0.443 15 R N 0.187 120.716 120.500 0.048 0.000 2.081 15 R HA -0.119 4.221 4.340 0.000 0.000 0.235 15 R C 2.293 178.655 176.300 0.103 0.000 1.131 15 R CA 1.829 57.963 56.100 0.056 0.000 0.960 15 R CB -0.552 29.760 30.300 0.020 0.000 0.856 15 R HN 0.607 nan 8.270 nan 0.000 0.436 16 R N 0.398 120.963 120.500 0.109 0.000 2.092 16 R HA -0.131 4.209 4.340 0.000 0.000 0.231 16 R C 2.433 178.920 176.300 0.312 0.000 1.119 16 R CA 1.320 57.546 56.100 0.209 0.000 0.970 16 R CB -0.352 30.040 30.300 0.155 0.000 0.864 16 R HN 0.238 nan 8.270 nan 0.000 0.440 17 L N 1.458 122.791 121.223 0.183 0.000 2.017 17 L HA -0.163 4.177 4.340 0.000 0.000 0.208 17 L C 2.630 179.593 176.870 0.155 0.000 1.073 17 L CA 1.876 56.808 54.840 0.153 0.000 0.745 17 L CB -0.602 41.507 42.059 0.083 0.000 0.894 17 L HN 0.129 nan 8.230 nan 0.000 0.432 18 R N -1.215 119.362 120.500 0.127 0.000 2.094 18 R HA -0.279 4.061 4.340 0.000 0.000 0.239 18 R C 2.434 178.797 176.300 0.105 0.000 1.137 18 R CA 2.309 58.465 56.100 0.094 0.000 0.943 18 R CB -0.822 29.527 30.300 0.081 0.000 0.850 18 R HN 0.441 nan 8.270 nan 0.000 0.433 19 F N 0.794 120.735 119.950 -0.015 0.000 2.095 19 F HA -0.248 4.279 4.527 0.000 0.000 0.298 19 F C 1.872 177.580 175.800 -0.154 0.000 1.104 19 F CA 2.279 60.216 58.000 -0.105 0.000 1.232 19 F CB -0.122 38.774 39.000 -0.172 0.000 0.987 19 F HN 0.227 nan 8.300 nan 0.000 0.475 20 H N -0.977 118.134 119.070 0.068 0.000 2.512 20 H HA -0.014 4.542 4.556 0.000 0.000 0.279 20 H C 2.163 177.467 175.328 -0.039 0.000 0.999 20 H CA 1.003 57.040 56.048 -0.019 0.000 1.283 20 H CB 0.060 29.873 29.762 0.085 0.000 1.421 20 H HN 0.183 nan 8.280 nan 0.000 0.554 21 I N 0.028 120.648 120.570 0.083 0.000 2.286 21 I HA -0.183 3.987 4.170 0.000 0.000 0.245 21 I C 2.106 178.237 176.117 0.024 0.000 1.104 21 I CA 0.855 62.185 61.300 0.051 0.000 1.397 21 I CB -0.656 37.363 38.000 0.033 0.000 1.072 21 I HN 0.146 nan 8.210 nan 0.000 0.417 22 V N 1.158 121.047 119.914 -0.042 0.000 2.343 22 V HA -0.196 3.924 4.120 0.000 0.000 0.247 22 V C 2.646 178.727 176.094 -0.022 0.000 1.051 22 V CA 2.024 64.295 62.300 -0.049 0.000 1.036 22 V CB -1.366 30.381 31.823 -0.125 0.000 0.654 22 V HN 0.499 nan 8.190 nan 0.000 0.451 23 G N -0.544 108.160 108.800 -0.161 0.000 2.422 23 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 23 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 23 G C 1.739 176.629 174.900 -0.016 0.000 1.146 23 G CA 0.955 45.967 45.100 -0.148 0.000 0.769 23 G HN 0.608 nan 8.290 nan 0.000 0.547 24 A N 0.254 123.094 122.820 0.033 0.000 1.969 24 A HA 0.103 4.423 4.320 0.000 0.000 0.218 24 A C 2.112 179.748 177.584 0.087 0.000 1.169 24 A CA 1.451 53.520 52.037 0.053 0.000 0.635 24 A CB -0.462 18.575 19.000 0.061 0.000 0.810 24 A HN 0.417 nan 8.150 nan 0.000 0.445 25 F N 0.237 120.169 119.950 -0.030 0.000 2.113 25 F HA -0.150 4.377 4.527 0.000 0.000 0.297 25 F C 2.198 177.993 175.800 -0.009 0.000 1.103 25 F CA 1.783 59.773 58.000 -0.017 0.000 1.248 25 F CB -0.180 38.806 39.000 -0.024 0.000 0.999 25 F HN 0.082 nan 8.300 nan 0.000 0.475 26 M N -0.091 119.510 119.600 0.003 0.000 2.117 26 M HA -0.148 4.332 4.480 0.000 0.000 0.262 26 M C 2.245 178.482 176.300 -0.106 0.000 1.065 26 M CA 1.194 56.436 55.300 -0.096 0.000 1.114 26 M CB -1.514 31.079 32.600 -0.012 0.000 1.361 26 M HN 0.092 nan 8.290 nan 0.000 0.408 27 V N -0.061 119.821 119.914 -0.053 0.000 2.407 27 V HA -0.213 3.907 4.120 0.000 0.000 0.248 27 V C 2.481 178.578 176.094 0.005 0.000 1.055 27 V CA 1.771 64.059 62.300 -0.020 0.000 1.049 27 V CB -0.826 30.989 31.823 -0.013 0.000 0.662 27 V HN 0.433 nan 8.190 nan 0.000 0.455 28 S N 0.048 115.723 115.700 -0.042 0.000 2.368 28 S HA -0.140 4.330 4.470 0.000 0.000 0.225 28 S C 1.870 176.468 174.600 -0.003 0.000 1.030 28 S CA 1.302 59.498 58.200 -0.008 0.000 0.999 28 S CB -0.339 62.825 63.200 -0.059 0.000 0.844 28 S HN 0.346 nan 8.310 nan 0.000 0.459 29 L N 1.553 122.663 121.223 -0.188 0.000 2.093 29 L HA 0.030 4.370 4.340 0.000 0.000 0.208 29 L C 2.515 179.354 176.870 -0.052 0.000 1.085 29 L CA 1.633 56.359 54.840 -0.190 0.000 0.755 29 L CB -1.387 40.456 42.059 -0.361 0.000 0.904 29 L HN 0.390 nan 8.230 nan 0.000 0.435 30 G N -1.679 107.110 108.800 -0.019 0.000 2.402 30 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 30 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 30 G C 1.645 176.620 174.900 0.124 0.000 1.162 30 G CA 0.685 45.803 45.100 0.032 0.000 0.777 30 G HN 0.398 nan 8.290 nan 0.000 0.539 31 F N 2.311 122.283 119.950 0.037 0.000 2.146 31 F HA 0.171 4.698 4.527 0.000 0.000 0.298 31 F C 2.735 178.666 175.800 0.219 0.000 1.096 31 F CA 1.264 59.346 58.000 0.137 0.000 1.275 31 F CB -0.145 38.895 39.000 0.066 0.000 1.008 31 F HN 0.220 nan 8.300 nan 0.000 0.480 32 A N 0.003 122.884 122.820 0.101 0.000 1.865 32 A HA -0.212 4.108 4.320 0.000 0.000 0.217 32 A C 2.204 179.774 177.584 -0.022 0.000 1.191 32 A CA 2.490 54.528 52.037 0.002 0.000 0.623 32 A CB -1.545 17.481 19.000 0.043 0.000 0.826 32 A HN 0.444 nan 8.150 nan 0.000 0.444 33 T N -0.809 113.751 114.554 0.010 0.000 2.720 33 T HA -0.171 4.179 4.350 0.000 0.000 0.268 33 T C 1.597 176.318 174.700 0.035 0.000 1.037 33 T CA 1.741 63.848 62.100 0.011 0.000 1.144 33 T CB -0.423 68.442 68.868 -0.005 0.000 0.864 33 T HN 0.527 nan 8.240 nan 0.000 0.444 34 F N 0.569 120.464 119.950 -0.092 0.000 2.102 34 F HA -0.099 4.428 4.527 0.000 0.000 0.298 34 F C 2.139 177.944 175.800 0.009 0.000 1.105 34 F CA 0.962 58.943 58.000 -0.032 0.000 1.239 34 F CB -0.559 38.406 39.000 -0.058 0.000 0.991 34 F HN 0.174 nan 8.300 nan 0.000 0.474 35 Y N 1.471 121.489 120.300 -0.469 0.000 2.145 35 Y HA -0.094 4.456 4.550 0.000 0.000 0.286 35 Y C 1.652 177.366 175.900 -0.309 0.000 1.145 35 Y CA 1.754 59.537 58.100 -0.527 0.000 1.148 35 Y CB -0.409 37.699 38.460 -0.587 0.000 0.981 35 Y HN -0.064 nan 8.280 nan 0.000 0.507 36 K N -0.290 120.110 120.400 -0.000 0.000 3.077 36 K HA 0.003 4.323 4.320 0.000 0.000 0.269 36 K C -0.181 176.423 176.600 0.007 0.000 0.973 36 K CA 0.512 56.804 56.287 0.009 0.000 1.162 36 K CB -0.461 32.072 32.500 0.054 0.000 1.079 36 K HN 0.477 nan 8.250 nan 0.000 0.456 37 F N -2.258 117.514 119.950 -0.297 0.000 1.919 37 F HA 0.195 4.722 4.527 0.000 0.000 0.298 37 F C 1.277 176.860 175.800 -0.361 0.000 1.024 37 F CA 0.093 57.931 58.000 -0.270 0.000 1.207 37 F CB -0.078 38.787 39.000 -0.225 0.000 1.517 37 F HN -0.102 nan 8.300 nan 0.000 0.549 38 A N 0.206 122.541 122.820 -0.808 0.000 2.169 38 A HA 0.389 4.709 4.320 0.000 0.000 0.212 38 A C 1.306 178.478 177.584 -0.687 0.000 1.153 38 A CA 1.777 53.255 52.037 -0.933 0.000 0.756 38 A CB -0.388 18.007 19.000 -1.008 0.000 0.813 38 A HN 0.297 nan 8.150 nan 0.000 0.471 39 V N -2.228 117.265 119.914 -0.702 0.000 3.161 39 V HA 0.174 4.294 4.120 0.000 0.000 0.221 39 V C 2.601 178.429 176.094 -0.444 0.000 1.296 39 V CA 0.742 62.659 62.300 -0.639 0.000 1.306 39 V CB -0.705 30.470 31.823 -1.080 0.000 1.171 39 V HN 0.384 nan 8.190 nan 0.000 0.513 40 A N 0.117 122.686 122.820 -0.418 0.000 1.835 40 A HA -0.169 4.151 4.320 0.000 0.000 0.215 40 A C 2.031 179.533 177.584 -0.137 0.000 1.199 40 A CA 1.870 53.796 52.037 -0.184 0.000 0.615 40 A CB -0.540 18.419 19.000 -0.068 0.000 0.838 40 A HN 0.456 nan 8.150 nan 0.000 0.444 41 E N -0.242 119.872 120.200 -0.144 0.000 2.153 41 E HA -0.179 4.171 4.350 0.000 0.000 0.194 41 E C 1.976 178.496 176.600 -0.134 0.000 0.988 41 E CA 1.218 57.555 56.400 -0.104 0.000 0.811 41 E CB -0.283 29.376 29.700 -0.068 0.000 0.746 41 E HN 0.674 nan 8.360 nan 0.000 0.466 42 K N 0.779 121.042 120.400 -0.228 0.000 2.057 42 K HA -0.194 4.126 4.320 0.000 0.000 0.207 42 K C 2.246 178.781 176.600 -0.108 0.000 1.049 42 K CA 1.388 57.545 56.287 -0.217 0.000 0.931 42 K CB 0.015 32.330 32.500 -0.309 0.000 0.714 42 K HN -0.130 nan 8.250 nan 0.000 0.440 43 R N 1.134 121.585 120.500 -0.082 0.000 2.073 43 R HA -0.090 4.250 4.340 0.000 0.000 0.234 43 R C 1.993 178.377 176.300 0.139 0.000 1.134 43 R CA 1.807 57.932 56.100 0.040 0.000 0.952 43 R CB 0.021 30.326 30.300 0.008 0.000 0.850 43 R HN 0.113 nan 8.270 nan 0.000 0.433 44 K N 0.004 120.435 120.400 0.052 0.000 2.057 44 K HA -0.176 4.144 4.320 0.000 0.000 0.207 44 K C 2.106 178.766 176.600 0.100 0.000 1.049 44 K CA 1.713 58.045 56.287 0.075 0.000 0.931 44 K CB -0.116 32.397 32.500 0.022 0.000 0.714 44 K HN 0.106 nan 8.250 nan 0.000 0.440 45 K N 0.890 121.315 120.400 0.043 0.000 2.057 45 K HA -0.101 4.219 4.320 0.000 0.000 0.206 45 K C 2.102 178.724 176.600 0.038 0.000 1.050 45 K CA 1.142 57.448 56.287 0.031 0.000 0.935 45 K CB -0.088 32.404 32.500 -0.013 0.000 0.715 45 K HN 0.121 nan 8.250 nan 0.000 0.439 46 A N 0.250 123.078 122.820 0.012 0.000 1.883 46 A HA -0.186 4.134 4.320 0.000 0.000 0.217 46 A C 1.969 179.499 177.584 -0.090 0.000 1.186 46 A CA 1.515 53.515 52.037 -0.063 0.000 0.624 46 A CB -0.948 17.973 19.000 -0.132 0.000 0.822 46 A HN 0.452 nan 8.150 nan 0.000 0.444 47 Y N -0.335 119.983 120.300 0.029 0.000 2.200 47 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 47 Y C 2.933 178.967 175.900 0.223 0.000 1.137 47 Y CA 1.026 59.194 58.100 0.113 0.000 1.163 47 Y CB -0.444 38.078 38.460 0.103 0.000 0.988 47 Y HN 0.331 nan 8.280 nan 0.000 0.518 48 A N 0.048 123.032 122.820 0.275 0.000 1.902 48 A HA -0.189 4.131 4.320 0.000 0.000 0.217 48 A C 1.837 179.521 177.584 0.167 0.000 1.181 48 A CA 2.074 54.237 52.037 0.211 0.000 0.623 48 A CB -0.703 18.376 19.000 0.133 0.000 0.818 48 A HN 0.345 nan 8.150 nan 0.000 0.443 49 D N -1.147 119.318 120.400 0.108 0.000 2.117 49 D HA -0.116 4.524 4.640 0.000 0.000 0.197 49 D C 1.623 177.954 176.300 0.052 0.000 0.987 49 D CA 1.187 55.223 54.000 0.061 0.000 0.829 49 D CB -0.463 40.352 40.800 0.025 0.000 0.961 49 D HN 0.477 nan 8.370 nan 0.000 0.460 50 F N 0.179 120.048 119.950 -0.134 0.000 2.069 50 F HA -0.250 4.277 4.527 0.000 0.000 0.298 50 F C 1.942 177.587 175.800 -0.258 0.000 1.113 50 F CA 1.500 59.333 58.000 -0.278 0.000 1.214 50 F CB -0.347 38.335 39.000 -0.529 0.000 0.978 50 F HN -0.017 nan 8.300 nan 0.000 0.474 51 Y N -0.225 120.194 120.300 0.198 0.000 2.561 51 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 51 Y C 2.456 178.420 175.900 0.106 0.000 1.141 51 Y CA 0.676 58.866 58.100 0.150 0.000 1.303 51 Y CB -0.415 38.165 38.460 0.199 0.000 1.015 51 Y HN 0.021 nan 8.280 nan 0.000 0.547 52 R N 1.047 121.656 120.500 0.181 0.000 2.094 52 R HA -0.175 4.165 4.340 0.000 0.000 0.239 52 R C 0.428 176.780 176.300 0.086 0.000 1.137 52 R CA 2.104 58.274 56.100 0.117 0.000 0.943 52 R CB -0.096 30.245 30.300 0.068 0.000 0.850 52 R HN 0.205 nan 8.270 nan 0.000 0.433 53 N N -0.478 118.246 118.700 0.041 0.000 2.416 53 N HA -0.023 4.717 4.740 0.000 0.000 0.267 53 N C -1.378 174.131 175.510 -0.002 0.000 1.294 53 N CA -0.252 52.807 53.050 0.014 0.000 0.891 53 N CB 0.691 39.168 38.487 -0.017 0.000 1.238 53 N HN 0.166 nan 8.380 nan 0.000 0.508 54 Y N 2.083 122.316 120.300 -0.112 0.000 2.442 54 Y HA 0.118 4.668 4.550 0.000 0.000 0.330 54 Y C -0.046 175.825 175.900 -0.048 0.000 1.129 54 Y CA -0.161 57.834 58.100 -0.175 0.000 1.365 54 Y CB 0.539 38.909 38.460 -0.151 0.000 1.233 54 Y HN -0.035 nan 8.280 nan 0.000 0.529 55 D N 3.840 123.845 120.400 -0.658 0.000 2.461 55 D HA 0.126 4.766 4.640 0.000 0.000 0.240 55 D C 0.605 176.440 176.300 -0.776 0.000 1.094 55 D CA 0.037 53.728 54.000 -0.515 0.000 0.868 55 D CB 1.041 41.690 40.800 -0.251 0.000 1.062 55 D HN 0.671 nan 8.370 nan 0.000 0.530 56 S N 3.450 118.703 115.700 -0.746 0.000 2.399 56 S HA -0.165 4.305 4.470 0.000 0.000 0.231 56 S C 1.816 176.372 174.600 -0.073 0.000 1.022 56 S CA 0.396 58.350 58.200 -0.409 0.000 0.983 56 S CB -0.068 63.110 63.200 -0.037 0.000 0.803 56 S HN 0.419 nan 8.310 nan 0.000 0.480 57 M N 1.821 121.385 119.600 -0.059 0.000 2.156 57 M HA 0.119 4.599 4.480 0.000 0.000 0.264 57 M C 2.299 178.663 176.300 0.107 0.000 1.067 57 M CA 1.442 56.784 55.300 0.070 0.000 1.131 57 M CB -1.047 31.571 32.600 0.029 0.000 1.368 57 M HN 0.479 nan 8.290 nan 0.000 0.416 58 K N 0.042 120.435 120.400 -0.012 0.000 2.057 58 K HA -0.221 4.099 4.320 0.000 0.000 0.207 58 K C 1.685 178.291 176.600 0.010 0.000 1.049 58 K CA 1.819 58.096 56.287 -0.016 0.000 0.931 58 K CB -0.108 32.349 32.500 -0.071 0.000 0.714 58 K HN 0.115 nan 8.250 nan 0.000 0.440 59 D N 0.148 120.549 120.400 0.003 0.000 2.097 59 D HA -0.211 4.429 4.640 0.000 0.000 0.195 59 D C 1.770 178.180 176.300 0.184 0.000 0.989 59 D CA 1.119 55.180 54.000 0.101 0.000 0.827 59 D CB -0.248 40.662 40.800 0.182 0.000 0.966 59 D HN 0.312 nan 8.370 nan 0.000 0.456 60 F N 0.960 120.976 119.950 0.110 0.000 2.134 60 F HA -0.144 4.383 4.527 0.000 0.000 0.299 60 F C 2.223 178.141 175.800 0.197 0.000 1.097 60 F CA 1.455 59.570 58.000 0.193 0.000 1.264 60 F CB -0.130 38.927 39.000 0.095 0.000 1.001 60 F HN -0.132 nan 8.300 nan 0.000 0.479 61 E N 0.839 120.969 120.200 -0.116 0.000 2.058 61 E HA -0.233 4.117 4.350 0.000 0.000 0.194 61 E C 2.037 178.520 176.600 -0.195 0.000 0.997 61 E CA 2.025 58.291 56.400 -0.224 0.000 0.801 61 E CB -0.289 29.395 29.700 -0.027 0.000 0.746 61 E HN 0.613 nan 8.360 nan 0.000 0.450 62 E N -0.658 119.483 120.200 -0.097 0.000 2.077 62 E HA -0.177 4.173 4.350 0.000 0.000 0.193 62 E C 2.133 178.666 176.600 -0.112 0.000 0.989 62 E CA 1.276 57.629 56.400 -0.077 0.000 0.800 62 E CB -0.153 29.527 29.700 -0.033 0.000 0.746 62 E HN 0.319 nan 8.360 nan 0.000 0.452 63 M N 0.069 119.599 119.600 -0.116 0.000 2.175 63 M HA -0.132 4.348 4.480 0.000 0.000 0.264 63 M C 2.481 178.594 176.300 -0.312 0.000 1.063 63 M CA 1.210 56.380 55.300 -0.217 0.000 1.119 63 M CB -0.149 32.347 32.600 -0.173 0.000 1.377 63 M HN -0.012 nan 8.290 nan 0.000 0.415 64 R N 0.955 121.322 120.500 -0.222 0.000 2.073 64 R HA -0.142 4.198 4.340 0.000 0.000 0.234 64 R C 1.964 178.195 176.300 -0.115 0.000 1.134 64 R CA 1.599 57.627 56.100 -0.121 0.000 0.952 64 R CB -0.020 30.038 30.300 -0.403 0.000 0.850 64 R HN 0.263 nan 8.270 nan 0.000 0.433 65 K N -0.260 120.059 120.400 -0.135 0.000 2.147 65 K HA -0.084 4.236 4.320 0.000 0.000 0.205 65 K C 1.846 178.396 176.600 -0.083 0.000 1.049 65 K CA 1.271 57.505 56.287 -0.088 0.000 0.936 65 K CB -0.033 32.420 32.500 -0.078 0.000 0.722 65 K HN 0.232 nan 8.250 nan 0.000 0.446 66 A N 0.404 123.157 122.820 -0.112 0.000 2.167 66 A HA 0.109 4.429 4.320 0.000 0.000 0.214 66 A C 1.405 178.921 177.584 -0.112 0.000 1.151 66 A CA 0.943 52.915 52.037 -0.108 0.000 0.735 66 A CB -0.392 18.531 19.000 -0.128 0.000 0.802 66 A HN 0.409 nan 8.150 nan 0.000 0.467 67 G N -0.046 108.682 108.800 -0.119 0.000 2.160 67 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 67 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 67 G C 0.722 175.544 174.900 -0.131 0.000 1.022 67 G CA 0.541 45.588 45.100 -0.088 0.000 0.741 67 G HN 1.295 nan 8.290 nan 0.000 0.508 68 I N -3.452 116.944 120.570 -0.290 0.000 3.059 68 I HA 0.436 4.606 4.170 0.000 0.000 0.270 68 I C 1.094 177.042 176.117 -0.282 0.000 1.238 68 I CA -0.147 60.948 61.300 -0.342 0.000 1.478 68 I CB -0.024 37.684 38.000 -0.485 0.000 1.097 68 I HN 0.085 nan 8.210 nan 0.000 0.455 69 F N 1.586 121.548 119.950 0.020 0.000 2.384 69 F HA 0.323 4.850 4.527 0.000 0.000 0.338 69 F C 1.589 177.415 175.800 0.044 0.000 1.103 69 F CA -0.470 57.561 58.000 0.052 0.000 1.157 69 F CB 1.048 40.106 39.000 0.096 0.000 1.167 69 F HN -0.096 nan 8.300 nan 0.000 0.529 70 Q N 0.725 120.694 119.800 0.281 0.000 2.204 70 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 70 Q C 2.003 178.084 176.000 0.136 0.000 0.946 70 Q CA 1.334 57.232 55.803 0.158 0.000 0.859 70 Q CB 0.148 28.957 28.738 0.118 0.000 0.946 70 Q HN 0.804 nan 8.270 nan 0.000 0.474 71 S N -0.830 114.956 115.700 0.143 0.000 2.503 71 S HA 0.294 4.764 4.470 0.000 0.000 0.217 71 S C 0.605 175.254 174.600 0.082 0.000 0.999 71 S CA -0.022 58.224 58.200 0.076 0.000 0.914 71 S CB 0.662 63.874 63.200 0.019 0.000 0.782 71 S HN 0.183 nan 8.310 nan 0.000 0.520 72 A N 1.676 124.588 122.820 0.153 0.000 2.410 72 A HA 0.713 5.033 4.320 0.000 0.000 0.289 72 A C -0.226 177.483 177.584 0.210 0.000 1.200 72 A CA -0.806 51.341 52.037 0.183 0.000 0.751 72 A CB 1.020 20.172 19.000 0.254 0.000 1.161 72 A HN 0.101 nan 8.150 nan 0.000 0.459 73 K N 0.000 120.478 120.400 0.131 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.343 56.287 0.093 0.000 0.838 73 K CB 0.000 32.539 32.500 0.065 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543