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 3ag2_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 3.730 126.548 122.820 -0.003 0.000 2.547 3 A HA 0.541 4.861 4.320 0.000 0.000 0.233 3 A C 0.246 177.828 177.584 -0.003 0.000 1.067 3 A CA 0.107 52.143 52.037 -0.003 0.000 0.763 3 A CB -0.185 18.813 19.000 -0.003 0.000 1.007 3 A HN 0.845 nan 8.150 nan 0.000 0.506 4 L N 1.414 122.635 121.223 -0.004 0.000 2.326 4 L HA 0.483 4.823 4.340 0.000 0.000 0.278 4 L C 1.031 177.899 176.870 -0.005 0.000 1.092 4 L CA -0.332 54.505 54.840 -0.004 0.000 0.810 4 L CB 1.049 43.105 42.059 -0.005 0.000 1.153 4 L HN 0.855 nan 8.230 nan 0.000 0.439 5 A N 3.350 126.167 122.820 -0.005 0.000 2.448 5 A HA 0.092 4.412 4.320 0.000 0.000 0.239 5 A C 0.207 177.787 177.584 -0.006 0.000 1.080 5 A CA -0.179 51.855 52.037 -0.005 0.000 0.779 5 A CB 0.115 19.111 19.000 -0.006 0.000 1.026 5 A HN 0.747 nan 8.150 nan 0.000 0.499 6 K N 2.061 122.458 120.400 -0.006 0.000 2.383 6 K HA 0.259 4.579 4.320 0.000 0.000 0.286 6 K C -1.971 174.625 176.600 -0.007 0.000 1.051 6 K CA -1.022 55.262 56.287 -0.006 0.000 0.974 6 K CB 0.239 32.736 32.500 -0.005 0.000 0.968 6 K HN 0.634 nan 8.250 nan 0.000 0.475 7 P HA 0.107 nan 4.420 nan 0.000 0.281 7 P C -0.972 176.322 177.300 -0.010 0.000 1.281 7 P CA -0.701 62.392 63.100 -0.011 0.000 0.811 7 P CB 0.683 32.376 31.700 -0.012 0.000 1.154 8 Q N 0.409 120.202 119.800 -0.013 0.000 2.286 8 Q HA 0.072 4.412 4.340 0.000 0.000 0.290 8 Q C 0.373 176.367 176.000 -0.010 0.000 1.049 8 Q CA 0.945 56.741 55.803 -0.011 0.000 0.923 8 Q CB 0.704 29.433 28.738 -0.015 0.000 1.183 8 Q HN 0.465 nan 8.270 nan 0.000 0.383 9 M N 2.635 122.231 119.600 -0.007 0.000 2.289 9 M HA 0.189 4.669 4.480 0.000 0.000 0.335 9 M C -0.168 176.130 176.300 -0.003 0.000 0.961 9 M CA 0.223 55.520 55.300 -0.005 0.000 1.018 9 M CB 0.922 33.520 32.600 -0.004 0.000 1.678 9 M HN 0.239 nan 8.290 nan 0.000 0.589 10 R N -0.050 120.449 120.500 -0.003 0.000 2.740 10 R HA 0.639 4.979 4.340 0.000 0.000 0.282 10 R C 0.707 177.008 176.300 0.002 0.000 0.969 10 R CA -0.335 55.764 56.100 -0.000 0.000 0.918 10 R CB 1.219 31.519 30.300 0.000 0.000 1.175 10 R HN 0.225 nan 8.270 nan 0.000 0.464 11 G N 1.409 110.212 108.800 0.004 0.000 2.203 11 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 11 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 11 G C 0.618 175.525 174.900 0.011 0.000 1.012 11 G CA 0.466 45.571 45.100 0.008 0.000 0.749 11 G HN 0.572 nan 8.290 nan 0.000 0.512 12 L N -1.227 120.000 121.223 0.007 0.000 2.083 12 L HA -0.052 4.288 4.340 0.000 0.000 0.209 12 L C 2.814 179.697 176.870 0.020 0.000 1.083 12 L CA 1.583 56.428 54.840 0.008 0.000 0.752 12 L CB -0.458 41.602 42.059 0.001 0.000 0.899 12 L HN 0.379 nan 8.230 nan 0.000 0.433 13 L N 0.126 121.362 121.223 0.021 0.000 2.027 13 L HA -0.123 4.217 4.340 0.000 0.000 0.206 13 L C 2.653 179.550 176.870 0.044 0.000 1.074 13 L CA 1.911 56.769 54.840 0.030 0.000 0.745 13 L CB -0.573 41.498 42.059 0.020 0.000 0.898 13 L HN 0.144 nan 8.230 nan 0.000 0.433 14 A N -0.516 122.325 122.820 0.036 0.000 1.933 14 A HA -0.205 4.115 4.320 0.000 0.000 0.218 14 A C 2.503 180.122 177.584 0.058 0.000 1.175 14 A CA 1.590 53.651 52.037 0.041 0.000 0.628 14 A CB -0.649 18.367 19.000 0.028 0.000 0.814 14 A HN 0.451 nan 8.150 nan 0.000 0.444 15 R N 0.093 120.625 120.500 0.053 0.000 2.073 15 R HA -0.071 4.269 4.340 0.000 0.000 0.229 15 R C 2.287 178.654 176.300 0.113 0.000 1.120 15 R CA 1.589 57.727 56.100 0.062 0.000 0.967 15 R CB -0.560 29.756 30.300 0.027 0.000 0.862 15 R HN 0.580 nan 8.270 nan 0.000 0.436 16 R N 0.510 121.080 120.500 0.118 0.000 2.105 16 R HA -0.168 4.172 4.340 0.000 0.000 0.239 16 R C 2.337 178.833 176.300 0.327 0.000 1.135 16 R CA 1.557 57.795 56.100 0.229 0.000 0.967 16 R CB -0.348 30.050 30.300 0.165 0.000 0.861 16 R HN 0.211 nan 8.270 nan 0.000 0.442 17 L N 1.141 122.477 121.223 0.188 0.000 2.005 17 L HA -0.141 4.199 4.340 0.000 0.000 0.207 17 L C 2.461 179.427 176.870 0.161 0.000 1.072 17 L CA 1.810 56.743 54.840 0.155 0.000 0.744 17 L CB -0.652 41.458 42.059 0.086 0.000 0.895 17 L HN 0.097 nan 8.230 nan 0.000 0.433 18 R N -1.459 119.121 120.500 0.133 0.000 2.073 18 R HA -0.237 4.103 4.340 0.000 0.000 0.234 18 R C 2.438 178.804 176.300 0.109 0.000 1.134 18 R CA 2.009 58.168 56.100 0.098 0.000 0.952 18 R CB -0.680 29.669 30.300 0.082 0.000 0.850 18 R HN 0.430 nan 8.270 nan 0.000 0.433 19 F N 0.614 120.556 119.950 -0.013 0.000 2.091 19 F HA -0.296 4.231 4.527 0.000 0.000 0.299 19 F C 1.854 177.566 175.800 -0.146 0.000 1.103 19 F CA 2.270 60.205 58.000 -0.108 0.000 1.228 19 F CB -0.111 38.778 39.000 -0.185 0.000 0.984 19 F HN 0.214 nan 8.300 nan 0.000 0.477 20 H N -0.981 118.126 119.070 0.062 0.000 2.525 20 H HA 0.033 4.589 4.556 0.000 0.000 0.275 20 H C 2.231 177.533 175.328 -0.044 0.000 0.984 20 H CA 0.920 56.947 56.048 -0.035 0.000 1.264 20 H CB 0.086 29.895 29.762 0.078 0.000 1.432 20 H HN 0.189 nan 8.280 nan 0.000 0.549 21 I N 0.106 120.732 120.570 0.093 0.000 2.202 21 I HA -0.210 3.960 4.170 0.000 0.000 0.242 21 I C 2.097 178.237 176.117 0.037 0.000 1.091 21 I CA 0.925 62.260 61.300 0.058 0.000 1.368 21 I CB -0.681 37.346 38.000 0.045 0.000 1.058 21 I HN 0.144 nan 8.210 nan 0.000 0.410 22 V N 1.378 121.280 119.914 -0.019 0.000 2.324 22 V HA -0.248 3.872 4.120 0.000 0.000 0.250 22 V C 2.690 178.777 176.094 -0.012 0.000 1.060 22 V CA 2.158 64.450 62.300 -0.013 0.000 1.042 22 V CB -1.520 30.256 31.823 -0.079 0.000 0.650 22 V HN 0.534 nan 8.190 nan 0.000 0.450 23 G N -0.657 108.038 108.800 -0.175 0.000 2.422 23 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 23 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 23 G C 1.740 176.620 174.900 -0.033 0.000 1.146 23 G CA 1.047 46.043 45.100 -0.173 0.000 0.769 23 G HN 0.629 nan 8.290 nan 0.000 0.547 24 A N 0.400 123.233 122.820 0.022 0.000 1.898 24 A HA 0.114 4.434 4.320 0.000 0.000 0.216 24 A C 2.133 179.767 177.584 0.083 0.000 1.181 24 A CA 1.462 53.528 52.037 0.048 0.000 0.620 24 A CB -0.535 18.501 19.000 0.060 0.000 0.819 24 A HN 0.404 nan 8.150 nan 0.000 0.442 25 F N 0.399 120.333 119.950 -0.027 0.000 2.095 25 F HA -0.246 4.281 4.527 0.000 0.000 0.298 25 F C 2.197 177.993 175.800 -0.006 0.000 1.104 25 F CA 2.160 60.151 58.000 -0.014 0.000 1.232 25 F CB -0.197 38.791 39.000 -0.020 0.000 0.987 25 F HN 0.107 nan 8.300 nan 0.000 0.475 26 M N -0.114 119.452 119.600 -0.056 0.000 2.117 26 M HA -0.143 4.337 4.480 0.000 0.000 0.262 26 M C 2.276 178.497 176.300 -0.130 0.000 1.065 26 M CA 1.182 56.394 55.300 -0.147 0.000 1.114 26 M CB -1.565 31.012 32.600 -0.037 0.000 1.361 26 M HN 0.093 nan 8.290 nan 0.000 0.408 27 V N -0.374 119.500 119.914 -0.067 0.000 2.407 27 V HA -0.218 3.902 4.120 0.000 0.000 0.248 27 V C 2.505 178.598 176.094 -0.001 0.000 1.055 27 V CA 1.664 63.948 62.300 -0.028 0.000 1.049 27 V CB -0.824 30.989 31.823 -0.017 0.000 0.662 27 V HN 0.429 nan 8.190 nan 0.000 0.455 28 S N 0.022 115.694 115.700 -0.047 0.000 2.356 28 S HA -0.140 4.330 4.470 0.000 0.000 0.223 28 S C 1.871 176.467 174.600 -0.008 0.000 1.032 28 S CA 1.327 59.523 58.200 -0.008 0.000 1.005 28 S CB -0.345 62.818 63.200 -0.061 0.000 0.867 28 S HN 0.354 nan 8.310 nan 0.000 0.449 29 L N 1.498 122.601 121.223 -0.200 0.000 2.127 29 L HA -0.033 4.307 4.340 0.000 0.000 0.211 29 L C 2.455 179.294 176.870 -0.051 0.000 1.089 29 L CA 1.660 56.388 54.840 -0.185 0.000 0.757 29 L CB -1.455 40.391 42.059 -0.356 0.000 0.899 29 L HN 0.393 nan 8.230 nan 0.000 0.434 30 G N -1.898 106.896 108.800 -0.010 0.000 2.394 30 G HA2 -0.303 3.657 3.960 0.000 0.000 0.215 30 G HA3 -0.303 3.657 3.960 0.000 0.000 0.215 30 G C 1.649 176.643 174.900 0.156 0.000 1.165 30 G CA 0.583 45.713 45.100 0.049 0.000 0.784 30 G HN 0.392 nan 8.290 nan 0.000 0.535 31 F N 2.207 122.191 119.950 0.058 0.000 2.163 31 F HA 0.204 4.731 4.527 0.000 0.000 0.297 31 F C 2.769 178.713 175.800 0.239 0.000 1.094 31 F CA 1.277 59.380 58.000 0.171 0.000 1.290 31 F CB -0.088 38.968 39.000 0.093 0.000 1.017 31 F HN 0.219 nan 8.300 nan 0.000 0.483 32 A N 0.024 122.869 122.820 0.042 0.000 1.865 32 A HA -0.217 4.103 4.320 0.000 0.000 0.217 32 A C 2.191 179.750 177.584 -0.041 0.000 1.191 32 A CA 2.523 54.526 52.037 -0.058 0.000 0.623 32 A CB -1.545 17.459 19.000 0.007 0.000 0.826 32 A HN 0.444 nan 8.150 nan 0.000 0.444 33 T N -0.673 113.889 114.554 0.014 0.000 2.635 33 T HA -0.205 4.145 4.350 0.000 0.000 0.267 33 T C 1.613 176.368 174.700 0.092 0.000 1.040 33 T CA 1.897 64.021 62.100 0.041 0.000 1.156 33 T CB -0.467 68.423 68.868 0.036 0.000 0.863 33 T HN 0.568 nan 8.240 nan 0.000 0.430 34 F N 0.580 120.511 119.950 -0.032 0.000 2.134 34 F HA -0.096 4.431 4.527 0.000 0.000 0.299 34 F C 2.126 177.950 175.800 0.039 0.000 1.097 34 F CA 0.957 58.990 58.000 0.055 0.000 1.264 34 F CB -0.565 38.455 39.000 0.033 0.000 1.001 34 F HN 0.244 nan 8.300 nan 0.000 0.479 35 Y N 1.320 121.287 120.300 -0.556 0.000 2.314 35 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 35 Y C 1.722 177.370 175.900 -0.419 0.000 1.129 35 Y CA 1.416 59.092 58.100 -0.706 0.000 1.201 35 Y CB -0.316 37.670 38.460 -0.789 0.000 0.999 35 Y HN -0.045 nan 8.280 nan 0.000 0.541 36 K N -0.324 120.062 120.400 -0.024 0.000 2.630 36 K HA 0.007 4.327 4.320 0.000 0.000 0.204 36 K C 0.171 176.760 176.600 -0.019 0.000 1.024 36 K CA 0.542 56.832 56.287 0.006 0.000 1.157 36 K CB -0.204 32.328 32.500 0.054 0.000 0.899 36 K HN 0.496 nan 8.250 nan 0.000 0.501 37 F N -2.051 117.729 119.950 -0.284 0.000 2.360 37 F HA 0.251 4.778 4.527 0.000 0.000 0.295 37 F C 1.439 177.032 175.800 -0.346 0.000 0.844 37 F CA 0.017 57.869 58.000 -0.247 0.000 1.072 37 F CB 0.040 38.933 39.000 -0.179 0.000 1.005 37 F HN -0.139 nan 8.300 nan 0.000 0.727 38 A N 0.149 122.381 122.820 -0.980 0.000 2.169 38 A HA 0.386 4.706 4.320 0.000 0.000 0.212 38 A C 1.268 178.379 177.584 -0.788 0.000 1.153 38 A CA 1.639 53.002 52.037 -1.123 0.000 0.756 38 A CB -0.358 17.907 19.000 -1.225 0.000 0.813 38 A HN 0.301 nan 8.150 nan 0.000 0.471 39 V N -2.432 117.027 119.914 -0.760 0.000 3.279 39 V HA 0.178 4.298 4.120 0.000 0.000 0.213 39 V C 2.527 178.350 176.094 -0.453 0.000 1.335 39 V CA 0.725 62.620 62.300 -0.675 0.000 1.317 39 V CB -0.623 30.521 31.823 -1.131 0.000 1.209 39 V HN 0.368 nan 8.190 nan 0.000 0.525 40 A N 0.080 122.651 122.820 -0.415 0.000 1.832 40 A HA -0.124 4.196 4.320 0.000 0.000 0.214 40 A C 2.017 179.524 177.584 -0.128 0.000 1.200 40 A CA 1.740 53.670 52.037 -0.178 0.000 0.610 40 A CB -0.493 18.474 19.000 -0.054 0.000 0.842 40 A HN 0.443 nan 8.150 nan 0.000 0.444 41 E N -0.046 120.078 120.200 -0.127 0.000 2.077 41 E HA -0.190 4.160 4.350 0.000 0.000 0.193 41 E C 1.979 178.518 176.600 -0.101 0.000 0.989 41 E CA 1.292 57.646 56.400 -0.077 0.000 0.800 41 E CB -0.354 29.324 29.700 -0.036 0.000 0.746 41 E HN 0.664 nan 8.360 nan 0.000 0.452 42 K N 0.886 121.166 120.400 -0.200 0.000 2.074 42 K HA -0.212 4.108 4.320 0.000 0.000 0.209 42 K C 2.249 178.792 176.600 -0.096 0.000 1.048 42 K CA 1.559 57.728 56.287 -0.197 0.000 0.926 42 K CB -0.047 32.264 32.500 -0.315 0.000 0.713 42 K HN -0.078 nan 8.250 nan 0.000 0.444 43 R N 0.833 121.287 120.500 -0.077 0.000 2.075 43 R HA -0.098 4.242 4.340 0.000 0.000 0.232 43 R C 2.136 178.519 176.300 0.139 0.000 1.126 43 R CA 1.729 57.854 56.100 0.042 0.000 0.963 43 R CB 0.035 30.343 30.300 0.012 0.000 0.858 43 R HN 0.091 nan 8.270 nan 0.000 0.435 44 K N 0.148 120.582 120.400 0.056 0.000 2.097 44 K HA -0.184 4.136 4.320 0.000 0.000 0.206 44 K C 2.056 178.726 176.600 0.116 0.000 1.049 44 K CA 1.729 58.062 56.287 0.077 0.000 0.933 44 K CB -0.028 32.488 32.500 0.027 0.000 0.717 44 K HN 0.089 nan 8.250 nan 0.000 0.442 45 K N 0.480 120.920 120.400 0.066 0.000 2.076 45 K HA -0.036 4.284 4.320 0.000 0.000 0.204 45 K C 2.088 178.723 176.600 0.058 0.000 1.051 45 K CA 0.976 57.296 56.287 0.055 0.000 0.949 45 K CB -0.058 32.451 32.500 0.016 0.000 0.726 45 K HN 0.097 nan 8.250 nan 0.000 0.443 46 A N 0.622 123.462 122.820 0.033 0.000 1.892 46 A HA -0.215 4.105 4.320 0.000 0.000 0.218 46 A C 1.988 179.542 177.584 -0.051 0.000 1.188 46 A CA 1.653 53.669 52.037 -0.035 0.000 0.631 46 A CB -1.075 17.864 19.000 -0.102 0.000 0.822 46 A HN 0.466 nan 8.150 nan 0.000 0.447 47 Y N -0.369 119.958 120.300 0.044 0.000 2.163 47 Y HA -0.061 4.489 4.550 0.000 0.000 0.288 47 Y C 2.959 179.005 175.900 0.243 0.000 1.136 47 Y CA 1.176 59.355 58.100 0.132 0.000 1.147 47 Y CB -0.507 38.021 38.460 0.114 0.000 0.987 47 Y HN 0.342 nan 8.280 nan 0.000 0.509 48 A N 0.128 123.123 122.820 0.292 0.000 1.855 48 A HA -0.187 4.133 4.320 0.000 0.000 0.215 48 A C 1.893 179.577 177.584 0.166 0.000 1.191 48 A CA 1.992 54.162 52.037 0.221 0.000 0.613 48 A CB -0.794 18.293 19.000 0.145 0.000 0.829 48 A HN 0.365 nan 8.150 nan 0.000 0.442 49 D N -0.985 119.478 120.400 0.106 0.000 2.149 49 D HA -0.163 4.477 4.640 0.000 0.000 0.198 49 D C 1.590 177.913 176.300 0.037 0.000 0.990 49 D CA 1.356 55.391 54.000 0.058 0.000 0.839 49 D CB -0.475 40.341 40.800 0.027 0.000 0.948 49 D HN 0.508 nan 8.370 nan 0.000 0.460 50 F N 0.116 119.991 119.950 -0.124 0.000 2.075 50 F HA -0.223 4.304 4.527 0.000 0.000 0.297 50 F C 2.014 177.670 175.800 -0.240 0.000 1.113 50 F CA 1.417 59.251 58.000 -0.276 0.000 1.218 50 F CB -0.374 38.296 39.000 -0.550 0.000 0.984 50 F HN -0.054 nan 8.300 nan 0.000 0.472 51 Y N -0.153 120.224 120.300 0.128 0.000 2.544 51 Y HA 0.003 4.553 4.550 0.000 0.000 0.286 51 Y C 2.495 178.445 175.900 0.083 0.000 1.141 51 Y CA 0.742 58.908 58.100 0.110 0.000 1.299 51 Y CB -0.386 38.183 38.460 0.181 0.000 1.030 51 Y HN 0.018 nan 8.280 nan 0.000 0.543 52 R N 0.997 121.595 120.500 0.164 0.000 2.094 52 R HA -0.164 4.176 4.340 0.000 0.000 0.239 52 R C 0.466 176.811 176.300 0.075 0.000 1.137 52 R CA 2.034 58.200 56.100 0.109 0.000 0.943 52 R CB -0.120 30.219 30.300 0.064 0.000 0.850 52 R HN 0.203 nan 8.270 nan 0.000 0.433 53 N N -0.129 118.587 118.700 0.027 0.000 2.458 53 N HA -0.027 4.713 4.740 0.000 0.000 0.274 53 N C -1.261 174.249 175.510 0.001 0.000 1.242 53 N CA -0.214 52.842 53.050 0.010 0.000 0.904 53 N CB 0.603 39.078 38.487 -0.019 0.000 1.206 53 N HN 0.189 nan 8.380 nan 0.000 0.510 54 Y N 1.941 122.175 120.300 -0.111 0.000 2.411 54 Y HA 0.144 4.694 4.550 0.000 0.000 0.333 54 Y C -0.068 175.799 175.900 -0.055 0.000 1.186 54 Y CA -0.327 57.658 58.100 -0.192 0.000 1.381 54 Y CB 0.637 38.986 38.460 -0.185 0.000 1.273 54 Y HN -0.038 nan 8.280 nan 0.000 0.546 55 D N 3.579 123.622 120.400 -0.595 0.000 2.461 55 D HA 0.141 4.781 4.640 0.000 0.000 0.240 55 D C 0.528 176.370 176.300 -0.764 0.000 1.094 55 D CA -0.014 53.685 54.000 -0.502 0.000 0.868 55 D CB 1.012 41.665 40.800 -0.244 0.000 1.062 55 D HN 0.652 nan 8.370 nan 0.000 0.530 56 S N 3.526 118.807 115.700 -0.699 0.000 2.402 56 S HA -0.158 4.312 4.470 0.000 0.000 0.229 56 S C 1.833 176.383 174.600 -0.084 0.000 1.021 56 S CA 0.360 58.313 58.200 -0.412 0.000 0.974 56 S CB -0.108 63.073 63.200 -0.031 0.000 0.800 56 S HN 0.434 nan 8.310 nan 0.000 0.484 57 M N 1.777 121.338 119.600 -0.065 0.000 2.156 57 M HA 0.096 4.576 4.480 0.000 0.000 0.264 57 M C 2.305 178.669 176.300 0.107 0.000 1.067 57 M CA 1.437 56.774 55.300 0.062 0.000 1.131 57 M CB -1.041 31.573 32.600 0.023 0.000 1.368 57 M HN 0.463 nan 8.290 nan 0.000 0.416 58 K N 0.136 120.530 120.400 -0.010 0.000 2.057 58 K HA -0.215 4.105 4.320 0.000 0.000 0.207 58 K C 1.689 178.300 176.600 0.019 0.000 1.049 58 K CA 1.775 58.056 56.287 -0.009 0.000 0.931 58 K CB -0.080 32.380 32.500 -0.066 0.000 0.714 58 K HN 0.096 nan 8.250 nan 0.000 0.440 59 D N 0.091 120.493 120.400 0.004 0.000 2.104 59 D HA -0.214 4.426 4.640 0.000 0.000 0.194 59 D C 1.740 178.156 176.300 0.194 0.000 0.994 59 D CA 1.125 55.191 54.000 0.110 0.000 0.830 59 D CB -0.228 40.687 40.800 0.191 0.000 0.959 59 D HN 0.299 nan 8.370 nan 0.000 0.452 60 F N 0.972 120.986 119.950 0.108 0.000 2.095 60 F HA -0.169 4.358 4.527 0.000 0.000 0.298 60 F C 2.244 178.164 175.800 0.200 0.000 1.104 60 F CA 1.556 59.670 58.000 0.189 0.000 1.232 60 F CB -0.123 38.932 39.000 0.092 0.000 0.987 60 F HN -0.120 nan 8.300 nan 0.000 0.475 61 E N 0.725 120.863 120.200 -0.103 0.000 2.085 61 E HA -0.217 4.133 4.350 0.000 0.000 0.194 61 E C 2.038 178.525 176.600 -0.188 0.000 0.994 61 E CA 1.868 58.136 56.400 -0.221 0.000 0.801 61 E CB -0.251 29.442 29.700 -0.011 0.000 0.743 61 E HN 0.598 nan 8.360 nan 0.000 0.453 62 E N -0.540 119.605 120.200 -0.092 0.000 2.085 62 E HA -0.209 4.141 4.350 0.000 0.000 0.194 62 E C 2.130 178.663 176.600 -0.111 0.000 0.994 62 E CA 1.368 57.723 56.400 -0.075 0.000 0.801 62 E CB -0.163 29.520 29.700 -0.028 0.000 0.743 62 E HN 0.331 nan 8.360 nan 0.000 0.453 63 M N 0.081 119.613 119.600 -0.113 0.000 2.099 63 M HA -0.141 4.339 4.480 0.000 0.000 0.262 63 M C 2.515 178.640 176.300 -0.292 0.000 1.067 63 M CA 1.220 56.392 55.300 -0.213 0.000 1.124 63 M CB -0.224 32.288 32.600 -0.148 0.000 1.353 63 M HN -0.004 nan 8.290 nan 0.000 0.410 64 R N 0.982 121.353 120.500 -0.214 0.000 2.096 64 R HA -0.201 4.139 4.340 0.000 0.000 0.240 64 R C 1.935 178.165 176.300 -0.118 0.000 1.139 64 R CA 1.892 57.909 56.100 -0.139 0.000 0.952 64 R CB -0.070 29.935 30.300 -0.490 0.000 0.854 64 R HN 0.290 nan 8.270 nan 0.000 0.436 65 K N -0.476 119.842 120.400 -0.137 0.000 2.148 65 K HA -0.022 4.298 4.320 0.000 0.000 0.204 65 K C 1.904 178.455 176.600 -0.082 0.000 1.050 65 K CA 1.083 57.318 56.287 -0.087 0.000 0.942 65 K CB -0.006 32.449 32.500 -0.076 0.000 0.724 65 K HN 0.234 nan 8.250 nan 0.000 0.446 66 A N 0.532 123.286 122.820 -0.109 0.000 2.172 66 A HA 0.039 4.359 4.320 0.000 0.000 0.216 66 A C 1.446 178.963 177.584 -0.113 0.000 1.154 66 A CA 1.187 53.160 52.037 -0.107 0.000 0.701 66 A CB -0.588 18.336 19.000 -0.128 0.000 0.789 66 A HN 0.438 nan 8.150 nan 0.000 0.465 67 G N -0.478 108.251 108.800 -0.118 0.000 2.132 67 G HA2 -0.289 3.671 3.960 0.000 0.000 0.228 67 G HA3 -0.289 3.671 3.960 0.000 0.000 0.228 67 G C 0.739 175.558 174.900 -0.134 0.000 1.000 67 G CA 0.545 45.593 45.100 -0.085 0.000 0.693 67 G HN 1.317 nan 8.290 nan 0.000 0.515 68 I N -3.213 117.180 120.570 -0.295 0.000 2.761 68 I HA 0.467 4.637 4.170 0.000 0.000 0.261 68 I C 0.984 176.920 176.117 -0.302 0.000 1.198 68 I CA 0.018 61.091 61.300 -0.378 0.000 1.482 68 I CB -0.008 37.661 38.000 -0.551 0.000 1.100 68 I HN 0.079 nan 8.210 nan 0.000 0.445 69 F N 1.531 121.489 119.950 0.013 0.000 2.399 69 F HA 0.367 4.894 4.527 0.000 0.000 0.334 69 F C 1.538 177.361 175.800 0.039 0.000 1.097 69 F CA -0.657 57.370 58.000 0.045 0.000 1.076 69 F CB 1.258 40.310 39.000 0.086 0.000 1.162 69 F HN -0.125 nan 8.300 nan 0.000 0.495 70 Q N 0.694 120.660 119.800 0.277 0.000 2.167 70 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 70 Q C 1.895 177.981 176.000 0.143 0.000 0.970 70 Q CA 1.642 57.542 55.803 0.163 0.000 0.855 70 Q CB -0.051 28.757 28.738 0.117 0.000 0.911 70 Q HN 0.758 nan 8.270 nan 0.000 0.438 71 S N -1.078 114.713 115.700 0.153 0.000 2.535 71 S HA 0.402 4.872 4.470 0.000 0.000 0.214 71 S C 0.450 175.100 174.600 0.082 0.000 0.980 71 S CA -0.090 58.155 58.200 0.074 0.000 0.907 71 S CB 0.782 63.989 63.200 0.012 0.000 0.790 71 S HN 0.211 nan 8.310 nan 0.000 0.510 72 A N 1.281 124.195 122.820 0.157 0.000 2.414 72 A HA 0.695 5.015 4.320 0.000 0.000 0.286 72 A C -0.407 177.294 177.584 0.194 0.000 1.073 72 A CA -0.823 51.321 52.037 0.179 0.000 0.727 72 A CB 1.250 20.393 19.000 0.237 0.000 1.215 72 A HN 0.124 nan 8.150 nan 0.000 0.430 73 K N 0.000 120.474 120.400 0.123 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.339 56.287 0.086 0.000 0.838 73 K CB 0.000 32.537 32.500 0.062 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543