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 3n22_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSSLEQALAV LVTTFHKYSS QEGDKFKLSK GEMKELLHKE LPSFVGEKVD DATA SEQUENCE EEGLKKLMGS LDENSDQQVD FQEYAVFLAL ITVMSNDFFQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 S N 1.756 117.461 115.700 0.010 0.000 2.606 3 S HA 0.319 4.789 4.470 -0.000 0.000 0.257 3 S C 1.318 175.924 174.600 0.010 0.000 1.327 3 S CA 0.190 58.395 58.200 0.009 0.000 0.984 3 S CB 0.633 63.837 63.200 0.008 0.000 0.941 3 S HN 0.604 nan 8.310 nan 0.000 0.576 4 S N 0.328 116.032 115.700 0.007 0.000 2.383 4 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 4 S C 1.670 176.274 174.600 0.006 0.000 1.026 4 S CA 1.059 59.262 58.200 0.006 0.000 0.981 4 S CB -0.735 62.465 63.200 0.002 0.000 0.818 4 S HN 0.632 nan 8.310 nan 0.000 0.472 5 L N 2.029 123.254 121.223 0.005 0.000 2.056 5 L HA -0.008 4.331 4.340 -0.000 0.000 0.207 5 L C 2.018 178.896 176.870 0.013 0.000 1.078 5 L CA 1.784 56.626 54.840 0.005 0.000 0.749 5 L CB -0.729 41.331 42.059 0.002 0.000 0.901 5 L HN 0.225 nan 8.230 nan 0.000 0.433 6 E N -0.981 119.228 120.200 0.016 0.000 2.110 6 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 6 E C 2.144 178.761 176.600 0.029 0.000 0.988 6 E CA 1.360 57.773 56.400 0.022 0.000 0.804 6 E CB -0.119 29.592 29.700 0.018 0.000 0.745 6 E HN 0.636 nan 8.360 nan 0.000 0.458 7 Q N 0.117 119.932 119.800 0.025 0.000 2.084 7 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 7 Q C 2.237 178.260 176.000 0.038 0.000 0.978 7 Q CA 1.351 57.172 55.803 0.030 0.000 0.844 7 Q CB -0.155 28.597 28.738 0.024 0.000 0.898 7 Q HN 0.246 nan 8.270 nan 0.000 0.426 8 A N 0.875 123.713 122.820 0.030 0.000 1.873 8 A HA -0.145 4.174 4.320 -0.000 0.000 0.215 8 A C 2.078 179.693 177.584 0.052 0.000 1.186 8 A CA 1.036 53.092 52.037 0.032 0.000 0.616 8 A CB -0.680 18.326 19.000 0.011 0.000 0.823 8 A HN 0.279 nan 8.150 nan 0.000 0.442 9 L N -0.671 120.583 121.223 0.052 0.000 2.079 9 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 9 L C 3.055 179.994 176.870 0.116 0.000 1.081 9 L CA 1.084 55.971 54.840 0.079 0.000 0.752 9 L CB -0.548 41.551 42.059 0.066 0.000 0.896 9 L HN 0.442 nan 8.230 nan 0.000 0.433 10 A N -0.439 122.436 122.820 0.092 0.000 1.972 10 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 10 A C 2.327 179.992 177.584 0.134 0.000 1.169 10 A CA 1.559 53.658 52.037 0.104 0.000 0.635 10 A CB -0.682 18.360 19.000 0.069 0.000 0.810 10 A HN 0.211 nan 8.150 nan 0.000 0.446 11 V N 0.408 120.394 119.914 0.121 0.000 2.358 11 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 11 V C 2.531 178.749 176.094 0.206 0.000 1.047 11 V CA 1.820 64.204 62.300 0.140 0.000 1.035 11 V CB -0.774 31.112 31.823 0.104 0.000 0.658 11 V HN 0.584 nan 8.190 nan 0.000 0.452 12 L N -0.451 120.898 121.223 0.209 0.000 2.046 12 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 12 L C 2.491 179.655 176.870 0.489 0.000 1.077 12 L CA 1.220 56.241 54.840 0.302 0.000 0.747 12 L CB -0.893 41.290 42.059 0.207 0.000 0.896 12 L HN 0.222 nan 8.230 nan 0.000 0.432 13 V N -0.414 119.762 119.914 0.437 0.000 2.270 13 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 13 V C 2.612 179.009 176.094 0.506 0.000 1.043 13 V CA 2.341 64.953 62.300 0.519 0.000 1.014 13 V CB -0.737 31.269 31.823 0.305 0.000 0.645 13 V HN 0.441 nan 8.190 nan 0.000 0.447 14 T N -0.205 114.550 114.554 0.335 0.000 2.720 14 T HA -0.219 4.130 4.350 -0.000 0.000 0.268 14 T C 1.939 176.807 174.700 0.281 0.000 1.037 14 T CA 2.217 64.477 62.100 0.267 0.000 1.144 14 T CB -0.410 68.559 68.868 0.168 0.000 0.864 14 T HN 0.576 nan 8.240 nan 0.000 0.444 15 T N 1.698 116.435 114.554 0.305 0.000 2.746 15 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 15 T C 1.529 176.409 174.700 0.300 0.000 1.039 15 T CA 1.022 63.314 62.100 0.320 0.000 1.142 15 T CB -0.548 68.528 68.868 0.346 0.000 0.866 15 T HN 0.379 nan 8.240 nan 0.000 0.444 16 F N 2.039 122.015 119.950 0.043 0.000 2.065 16 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 16 F C 2.545 178.235 175.800 -0.183 0.000 1.112 16 F CA 1.696 59.490 58.000 -0.343 0.000 1.212 16 F CB -0.418 38.210 39.000 -0.619 0.000 0.975 16 F HN 0.273 nan 8.300 nan 0.000 0.476 17 H N 0.105 119.275 119.070 0.167 0.000 2.423 17 H HA -0.131 4.426 4.556 0.000 0.000 0.297 17 H C 2.274 177.514 175.328 -0.147 0.000 1.075 17 H CA 1.518 57.565 56.048 -0.000 0.000 1.342 17 H CB -0.396 29.431 29.762 0.108 0.000 1.395 17 H HN 0.368 nan 8.280 nan 0.000 0.530 18 K N 0.666 121.062 120.400 -0.007 0.000 2.032 18 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 18 K C 1.631 178.004 176.600 -0.379 0.000 1.048 18 K CA 1.590 57.758 56.287 -0.197 0.000 0.927 18 K CB -0.073 32.289 32.500 -0.229 0.000 0.712 18 K HN 0.178 nan 8.250 nan 0.000 0.441 19 Y N 0.465 120.655 120.300 -0.184 0.000 2.314 19 Y HA -0.080 4.470 4.550 -0.000 0.000 0.294 19 Y C 2.793 178.504 175.900 -0.314 0.000 1.119 19 Y CA 1.203 59.172 58.100 -0.219 0.000 1.179 19 Y CB -0.205 38.136 38.460 -0.198 0.000 1.025 19 Y HN 0.251 nan 8.280 nan 0.000 0.541 20 S N -0.625 114.824 115.700 -0.418 0.000 2.423 20 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 20 S C 1.873 176.296 174.600 -0.296 0.000 1.014 20 S CA 1.043 58.953 58.200 -0.483 0.000 0.965 20 S CB -0.847 61.786 63.200 -0.945 0.000 0.785 20 S HN 0.415 nan 8.310 nan 0.000 0.495 21 S N 0.705 116.249 115.700 -0.260 0.000 2.603 21 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 21 S C 1.681 176.187 174.600 -0.157 0.000 0.967 21 S CA -0.135 57.934 58.200 -0.218 0.000 0.920 21 S CB -0.407 62.674 63.200 -0.198 0.000 0.773 21 S HN 0.632 nan 8.310 nan 0.000 0.529 22 Q N 1.167 120.882 119.800 -0.142 0.000 2.083 22 Q HA 0.025 4.365 4.340 -0.000 0.000 0.198 22 Q C 0.775 176.729 176.000 -0.077 0.000 0.969 22 Q CA 1.229 56.970 55.803 -0.104 0.000 0.838 22 Q CB -0.013 28.671 28.738 -0.091 0.000 0.900 22 Q HN 0.964 nan 8.270 nan 0.000 0.436 23 E N -2.170 117.987 120.200 -0.072 0.000 2.447 23 E HA 0.494 4.844 4.350 -0.000 0.000 0.279 23 E C 0.013 176.587 176.600 -0.042 0.000 1.053 23 E CA -0.578 55.791 56.400 -0.051 0.000 0.840 23 E CB 0.980 30.657 29.700 -0.038 0.000 1.409 23 E HN 0.085 nan 8.360 nan 0.000 0.461 24 G N 1.291 110.077 108.800 -0.024 0.000 2.582 24 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.288 24 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.288 24 G C -0.374 174.526 174.900 0.001 0.000 1.247 24 G CA 0.350 45.445 45.100 -0.008 0.000 0.972 24 G HN 0.848 nan 8.290 nan 0.000 0.557 25 D N 1.109 121.523 120.400 0.023 0.000 2.434 25 D HA 0.143 4.783 4.640 -0.000 0.000 0.252 25 D C 1.585 177.894 176.300 0.015 0.000 1.185 25 D CA 0.169 54.207 54.000 0.063 0.000 0.886 25 D CB 0.572 41.431 40.800 0.097 0.000 1.148 25 D HN 0.461 nan 8.370 nan 0.000 0.483 26 K N 2.944 123.330 120.400 -0.023 0.000 2.486 26 K HA -0.050 4.270 4.320 -0.000 0.000 0.194 26 K C 0.640 176.984 176.600 -0.428 0.000 1.033 26 K CA 0.501 56.638 56.287 -0.251 0.000 1.004 26 K CB 0.241 32.525 32.500 -0.359 0.000 0.798 26 K HN 0.432 nan 8.250 nan 0.000 0.495 27 F N 0.804 120.826 119.950 0.120 0.000 2.661 27 F HA 0.229 4.755 4.527 -0.001 0.000 0.306 27 F C 0.058 176.029 175.800 0.285 0.000 1.094 27 F CA -0.254 57.892 58.000 0.245 0.000 1.254 27 F CB 0.590 39.729 39.000 0.233 0.000 1.040 27 F HN -0.310 nan 8.300 nan 0.000 0.562 28 K N 0.824 121.351 120.400 0.212 0.000 2.426 28 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 28 K C -1.045 175.520 176.600 -0.057 0.000 0.941 28 K CA -0.814 55.573 56.287 0.166 0.000 0.808 28 K CB 2.826 35.413 32.500 0.145 0.000 1.265 28 K HN -0.092 nan 8.250 nan 0.000 0.432 29 L N 2.593 123.766 121.223 -0.084 0.000 2.281 29 L HA 0.179 4.519 4.340 -0.000 0.000 0.285 29 L C 0.710 177.547 176.870 -0.056 0.000 1.074 29 L CA -0.335 54.420 54.840 -0.142 0.000 0.817 29 L CB 1.053 43.019 42.059 -0.154 0.000 1.168 29 L HN 0.753 nan 8.230 nan 0.000 0.434 30 S N 2.438 118.105 115.700 -0.055 0.000 2.617 30 S HA 0.096 4.566 4.470 -0.000 0.000 0.259 30 S C 1.097 175.674 174.600 -0.039 0.000 1.301 30 S CA -0.517 57.663 58.200 -0.033 0.000 0.984 30 S CB 1.087 64.270 63.200 -0.028 0.000 0.954 30 S HN 0.727 nan 8.310 nan 0.000 0.572 31 K N 0.729 121.109 120.400 -0.032 0.000 2.074 31 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 31 K C 2.099 178.679 176.600 -0.033 0.000 1.048 31 K CA 1.700 57.966 56.287 -0.036 0.000 0.926 31 K CB -1.275 31.208 32.500 -0.029 0.000 0.713 31 K HN 0.815 nan 8.250 nan 0.000 0.444 32 G N 0.728 109.513 108.800 -0.026 0.000 2.418 32 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 32 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 32 G C 1.141 176.035 174.900 -0.010 0.000 1.158 32 G CA 0.887 45.975 45.100 -0.019 0.000 0.771 32 G HN 0.456 nan 8.290 nan 0.000 0.545 33 E N -0.575 119.617 120.200 -0.014 0.000 2.077 33 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 33 E C 2.326 178.909 176.600 -0.030 0.000 0.989 33 E CA 1.188 57.591 56.400 0.006 0.000 0.800 33 E CB -0.189 29.493 29.700 -0.030 0.000 0.746 33 E HN 0.386 nan 8.360 nan 0.000 0.452 34 M N 1.518 121.080 119.600 -0.063 0.000 2.159 34 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 34 M C 1.976 178.234 176.300 -0.070 0.000 1.063 34 M CA 1.662 56.910 55.300 -0.085 0.000 1.110 34 M CB -0.069 32.476 32.600 -0.092 0.000 1.374 34 M HN -0.152 nan 8.290 nan 0.000 0.411 35 K N -0.335 120.040 120.400 -0.042 0.000 2.032 35 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 35 K C 2.104 178.705 176.600 0.001 0.000 1.048 35 K CA 2.014 58.291 56.287 -0.017 0.000 0.927 35 K CB -0.363 32.125 32.500 -0.019 0.000 0.712 35 K HN 0.580 nan 8.250 nan 0.000 0.441 36 E N 0.712 120.912 120.200 -0.001 0.000 2.077 36 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 36 E C 2.204 178.745 176.600 -0.097 0.000 0.989 36 E CA 1.006 57.434 56.400 0.047 0.000 0.800 36 E CB -0.106 29.688 29.700 0.157 0.000 0.746 36 E HN 0.387 nan 8.360 nan 0.000 0.452 37 L N 0.744 121.727 121.223 -0.401 0.000 2.012 37 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 37 L C 2.376 179.095 176.870 -0.251 0.000 1.073 37 L CA 1.224 55.606 54.840 -0.763 0.000 0.748 37 L CB -0.182 41.467 42.059 -0.684 0.000 0.891 37 L HN 0.233 nan 8.230 nan 0.000 0.431 38 L N -0.999 120.181 121.223 -0.072 0.000 2.017 38 L HA -0.295 4.045 4.340 -0.000 0.000 0.208 38 L C 2.740 179.655 176.870 0.076 0.000 1.073 38 L CA 1.704 56.572 54.840 0.047 0.000 0.745 38 L CB -1.092 41.018 42.059 0.084 0.000 0.894 38 L HN 0.459 nan 8.230 nan 0.000 0.432 39 H N 0.997 120.061 119.070 -0.009 0.000 2.293 39 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 39 H C 2.095 177.440 175.328 0.028 0.000 1.082 39 H CA 1.809 57.867 56.048 0.018 0.000 1.308 39 H CB 0.315 30.087 29.762 0.017 0.000 1.375 39 H HN 0.289 nan 8.280 nan 0.000 0.495 40 K N -0.358 120.062 120.400 0.034 0.000 2.137 40 K HA -0.037 4.282 4.320 -0.000 0.000 0.202 40 K C 1.793 178.401 176.600 0.013 0.000 1.052 40 K CA 0.875 57.173 56.287 0.018 0.000 0.961 40 K CB 0.400 33.004 32.500 0.173 0.000 0.741 40 K HN 0.307 nan 8.250 nan 0.000 0.452 41 E N -0.102 120.097 120.200 -0.001 0.000 2.434 41 E HA 0.128 4.478 4.350 -0.000 0.000 0.207 41 E C 0.558 177.199 176.600 0.069 0.000 0.929 41 E CA 0.353 56.776 56.400 0.037 0.000 1.001 41 E CB 0.841 30.549 29.700 0.012 0.000 1.016 41 E HN 0.162 nan 8.360 nan 0.000 0.502 42 L N 2.479 123.755 121.223 0.088 0.000 3.083 42 L HA 0.211 4.551 4.340 -0.000 0.000 0.286 42 L C -1.740 175.260 176.870 0.216 0.000 1.307 42 L CA -0.914 54.055 54.840 0.216 0.000 0.897 42 L CB 1.187 43.349 42.059 0.173 0.000 1.306 42 L HN -0.130 nan 8.230 nan 0.000 0.569 43 P HA -0.081 nan 4.420 nan 0.000 0.223 43 P C 1.181 178.489 177.300 0.013 0.000 1.151 43 P CA 1.015 64.124 63.100 0.016 0.000 0.787 43 P CB 0.443 32.102 31.700 -0.068 0.000 0.788 44 S N -1.141 114.557 115.700 -0.002 0.000 2.522 44 S HA 0.057 4.527 4.470 -0.000 0.000 0.227 44 S C 1.303 175.673 174.600 -0.382 0.000 0.986 44 S CA 0.771 58.828 58.200 -0.238 0.000 0.929 44 S CB -0.763 62.215 63.200 -0.370 0.000 0.769 44 S HN 0.181 nan 8.310 nan 0.000 0.529 45 F N 0.140 120.117 119.950 0.044 0.000 2.622 45 F HA 0.170 4.697 4.527 -0.000 0.000 0.288 45 F C 2.026 177.873 175.800 0.078 0.000 1.120 45 F CA 0.027 58.078 58.000 0.087 0.000 1.423 45 F CB 0.014 39.066 39.000 0.086 0.000 1.127 45 F HN 0.134 nan 8.300 nan 0.000 0.588 46 V N -2.934 117.111 119.914 0.218 0.000 3.523 46 V HA 0.741 4.860 4.120 -0.000 0.000 0.255 46 V C 1.051 177.198 176.094 0.087 0.000 1.226 46 V CA 0.345 62.733 62.300 0.147 0.000 1.092 46 V CB -0.195 31.718 31.823 0.150 0.000 0.817 46 V HN 0.426 nan 8.190 nan 0.000 0.458 47 G N 2.035 110.865 108.800 0.050 0.000 2.568 47 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 47 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 47 G C 0.261 175.168 174.900 0.011 0.000 1.321 47 G CA 0.552 45.661 45.100 0.015 0.000 0.893 47 G HN 0.766 nan 8.290 nan 0.000 0.569 48 E N 0.305 120.518 120.200 0.023 0.000 2.153 48 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 48 E C 1.241 177.965 176.600 0.207 0.000 0.988 48 E CA 1.743 58.192 56.400 0.081 0.000 0.811 48 E CB -0.050 29.691 29.700 0.068 0.000 0.746 48 E HN 0.817 nan 8.360 nan 0.000 0.466 49 K N 0.884 121.368 120.400 0.139 0.000 2.483 49 K HA 0.348 4.668 4.320 -0.000 0.000 0.256 49 K C -1.207 175.458 176.600 0.110 0.000 0.961 49 K CA -0.766 55.592 56.287 0.118 0.000 0.873 49 K CB 1.883 34.421 32.500 0.063 0.000 1.107 49 K HN -0.083 nan 8.250 nan 0.000 0.432 50 V N 4.723 124.708 119.914 0.118 0.000 2.450 50 V HA -0.010 4.110 4.120 -0.000 0.000 0.281 50 V C -0.195 175.925 176.094 0.044 0.000 1.019 50 V CA -0.296 62.053 62.300 0.081 0.000 1.062 50 V CB -0.485 31.374 31.823 0.060 0.000 0.979 50 V HN 0.931 nan 8.190 nan 0.000 0.477 51 D N 3.455 123.881 120.400 0.043 0.000 2.425 51 D HA 0.004 4.644 4.640 -0.000 0.000 0.247 51 D C 0.874 177.184 176.300 0.016 0.000 1.147 51 D CA -0.402 53.615 54.000 0.028 0.000 0.879 51 D CB 1.162 41.981 40.800 0.031 0.000 1.179 51 D HN 0.584 nan 8.370 nan 0.000 0.456 52 E N 1.390 121.595 120.200 0.008 0.000 2.077 52 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 52 E C 1.294 177.894 176.600 0.001 0.000 0.989 52 E CA 1.340 57.741 56.400 0.001 0.000 0.800 52 E CB 0.052 29.751 29.700 -0.002 0.000 0.746 52 E HN 0.422 nan 8.360 nan 0.000 0.452 53 E N -0.329 119.874 120.200 0.004 0.000 2.106 53 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 53 E C 2.052 178.655 176.600 0.005 0.000 0.984 53 E CA 1.143 57.546 56.400 0.004 0.000 0.806 53 E CB -0.755 28.949 29.700 0.007 0.000 0.750 53 E HN 0.434 nan 8.360 nan 0.000 0.458 54 G N 1.216 110.023 108.800 0.011 0.000 2.402 54 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 54 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 54 G C 1.619 176.522 174.900 0.004 0.000 1.162 54 G CA 0.686 45.795 45.100 0.016 0.000 0.777 54 G HN 0.244 nan 8.290 nan 0.000 0.539 55 L N 0.657 121.879 121.223 -0.001 0.000 2.046 55 L HA 0.052 4.391 4.340 -0.000 0.000 0.208 55 L C 2.688 179.540 176.870 -0.029 0.000 1.077 55 L CA 1.993 56.822 54.840 -0.018 0.000 0.747 55 L CB -0.494 41.556 42.059 -0.015 0.000 0.896 55 L HN 0.151 nan 8.230 nan 0.000 0.432 56 K N -0.599 119.790 120.400 -0.019 0.000 2.097 56 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 56 K C 2.183 178.769 176.600 -0.023 0.000 1.050 56 K CA 1.538 57.812 56.287 -0.021 0.000 0.938 56 K CB -0.205 32.287 32.500 -0.013 0.000 0.718 56 K HN 0.270 nan 8.250 nan 0.000 0.442 57 K N 0.988 121.378 120.400 -0.016 0.000 2.057 57 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 57 K C 2.116 178.699 176.600 -0.028 0.000 1.050 57 K CA 0.878 57.156 56.287 -0.014 0.000 0.935 57 K CB -0.049 32.450 32.500 -0.002 0.000 0.715 57 K HN -0.000 nan 8.250 nan 0.000 0.439 58 L N 1.027 122.225 121.223 -0.042 0.000 2.017 58 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 58 L C 2.163 178.963 176.870 -0.117 0.000 1.073 58 L CA 1.670 56.459 54.840 -0.084 0.000 0.745 58 L CB -0.401 41.593 42.059 -0.108 0.000 0.894 58 L HN 0.240 nan 8.230 nan 0.000 0.432 59 M N -0.453 119.087 119.600 -0.100 0.000 2.080 59 M HA -0.106 4.374 4.480 -0.000 0.000 0.260 59 M C 2.325 178.587 176.300 -0.063 0.000 1.068 59 M CA 1.740 56.984 55.300 -0.092 0.000 1.109 59 M CB -2.192 30.370 32.600 -0.065 0.000 1.342 59 M HN 0.440 nan 8.290 nan 0.000 0.405 60 G N 0.095 108.869 108.800 -0.044 0.000 2.442 60 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 60 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 60 G C 1.710 176.593 174.900 -0.027 0.000 1.141 60 G CA 1.594 46.677 45.100 -0.029 0.000 0.763 60 G HN 0.601 nan 8.290 nan 0.000 0.554 61 S N 0.421 116.100 115.700 -0.034 0.000 2.387 61 S HA 0.071 4.541 4.470 -0.000 0.000 0.226 61 S C 2.293 176.875 174.600 -0.030 0.000 1.026 61 S CA 0.891 59.076 58.200 -0.025 0.000 0.972 61 S CB -0.334 62.856 63.200 -0.017 0.000 0.814 61 S HN 0.284 nan 8.310 nan 0.000 0.477 62 L N 1.222 122.409 121.223 -0.060 0.000 2.240 62 L HA 0.147 4.486 4.340 -0.000 0.000 0.211 62 L C 0.948 177.799 176.870 -0.031 0.000 1.106 62 L CA 0.770 55.572 54.840 -0.062 0.000 0.793 62 L CB -0.525 41.447 42.059 -0.146 0.000 0.927 62 L HN 0.277 nan 8.230 nan 0.000 0.446 63 D N 0.598 120.981 120.400 -0.028 0.000 2.558 63 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 63 D C 1.153 177.452 176.300 -0.001 0.000 1.143 63 D CA 0.078 54.072 54.000 -0.010 0.000 1.010 63 D CB 0.468 41.261 40.800 -0.012 0.000 1.068 63 D HN 0.033 nan 8.370 nan 0.000 0.511 64 E N 1.577 121.780 120.200 0.004 0.000 2.274 64 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 64 E C 1.094 177.700 176.600 0.009 0.000 0.996 64 E CA 0.469 56.873 56.400 0.006 0.000 0.840 64 E CB -0.010 29.695 29.700 0.008 0.000 0.772 64 E HN 0.595 nan 8.360 nan 0.000 0.491 65 N N -0.615 118.093 118.700 0.014 0.000 2.230 65 N HA -0.022 4.718 4.740 -0.000 0.000 0.202 65 N C -0.240 175.278 175.510 0.014 0.000 1.119 65 N CA 0.104 53.164 53.050 0.016 0.000 0.851 65 N CB 0.481 38.981 38.487 0.022 0.000 0.990 65 N HN -0.272 nan 8.380 nan 0.000 0.497 66 S N 0.557 116.263 115.700 0.010 0.000 3.581 66 S HA -0.167 4.303 4.470 -0.000 0.000 0.354 66 S C 0.141 174.747 174.600 0.010 0.000 1.059 66 S CA 1.104 59.309 58.200 0.007 0.000 1.060 66 S CB -1.648 61.556 63.200 0.006 0.000 0.908 66 S HN 0.837 nan 8.310 nan 0.000 0.475 67 D N 0.143 120.552 120.400 0.015 0.000 2.340 67 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 67 D C 0.709 177.018 176.300 0.015 0.000 1.081 67 D CA 0.267 54.278 54.000 0.018 0.000 0.842 67 D CB -0.292 40.525 40.800 0.028 0.000 0.934 67 D HN 0.616 nan 8.370 nan 0.000 0.511 68 Q N -1.225 118.580 119.800 0.008 0.000 2.416 68 Q HA -0.227 4.113 4.340 -0.000 0.000 0.235 68 Q C -0.451 175.549 176.000 0.000 0.000 0.773 68 Q CA 1.093 56.897 55.803 0.000 0.000 1.286 68 Q CB -1.398 27.340 28.738 -0.000 0.000 1.556 68 Q HN 0.553 nan 8.270 nan 0.000 0.650 69 Q N -0.437 119.370 119.800 0.011 0.000 2.528 69 Q HA 0.677 5.016 4.340 -0.000 0.000 0.289 69 Q C -0.820 175.199 176.000 0.032 0.000 1.091 69 Q CA -0.859 54.954 55.803 0.017 0.000 0.797 69 Q CB 2.590 31.348 28.738 0.033 0.000 1.466 69 Q HN -0.010 nan 8.270 nan 0.000 0.436 70 V N 2.515 122.457 119.914 0.047 0.000 2.328 70 V HA 0.129 4.248 4.120 -0.000 0.000 0.278 70 V C -0.408 175.812 176.094 0.210 0.000 1.021 70 V CA -0.547 61.807 62.300 0.090 0.000 0.838 70 V CB 0.922 32.780 31.823 0.057 0.000 0.999 70 V HN 0.766 nan 8.190 nan 0.000 0.447 71 D N 2.982 123.497 120.400 0.191 0.000 2.478 71 D HA 0.108 4.748 4.640 -0.000 0.000 0.269 71 D C 1.053 177.414 176.300 0.102 0.000 1.232 71 D CA -0.569 53.580 54.000 0.248 0.000 1.059 71 D CB 0.623 41.525 40.800 0.171 0.000 1.104 71 D HN 0.235 nan 8.370 nan 0.000 0.566 72 F N -0.417 119.398 119.950 -0.226 0.000 2.134 72 F HA -0.137 4.391 4.527 0.000 0.000 0.299 72 F C 2.503 178.199 175.800 -0.174 0.000 1.097 72 F CA 1.757 59.372 58.000 -0.643 0.000 1.264 72 F CB -0.204 38.397 39.000 -0.665 0.000 1.001 72 F HN 0.377 nan 8.300 nan 0.000 0.479 73 Q N 0.650 120.464 119.800 0.023 0.000 2.061 73 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 73 Q C 2.038 178.018 176.000 -0.034 0.000 0.984 73 Q CA 2.378 58.195 55.803 0.024 0.000 0.846 73 Q CB -0.295 28.477 28.738 0.057 0.000 0.902 73 Q HN 0.554 nan 8.270 nan 0.000 0.421 74 E N -1.229 118.971 120.200 -0.000 0.000 2.110 74 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 74 E C 1.700 178.330 176.600 0.049 0.000 0.988 74 E CA 1.128 57.541 56.400 0.023 0.000 0.804 74 E CB -0.266 29.459 29.700 0.041 0.000 0.745 74 E HN 0.495 nan 8.360 nan 0.000 0.458 75 Y N 1.161 121.377 120.300 -0.141 0.000 2.200 75 Y HA -0.169 4.380 4.550 -0.001 0.000 0.290 75 Y C 2.173 177.956 175.900 -0.196 0.000 1.137 75 Y CA 1.300 59.336 58.100 -0.107 0.000 1.163 75 Y CB -0.325 38.009 38.460 -0.210 0.000 0.988 75 Y HN -0.014 nan 8.280 nan 0.000 0.518 76 A N -0.270 122.330 122.820 -0.365 0.000 1.877 76 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 76 A C 2.324 179.769 177.584 -0.232 0.000 1.186 76 A CA 2.137 53.954 52.037 -0.368 0.000 0.620 76 A CB -1.364 17.511 19.000 -0.208 0.000 0.822 76 A HN 0.351 nan 8.150 nan 0.000 0.443 77 V N -0.934 118.908 119.914 -0.120 0.000 2.343 77 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 77 V C 2.292 178.355 176.094 -0.051 0.000 1.051 77 V CA 2.141 64.401 62.300 -0.066 0.000 1.036 77 V CB -0.998 30.813 31.823 -0.020 0.000 0.654 77 V HN 0.644 nan 8.190 nan 0.000 0.451 78 F N 0.716 120.547 119.950 -0.199 0.000 2.095 78 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 78 F C 2.038 177.666 175.800 -0.287 0.000 1.104 78 F CA 1.666 59.542 58.000 -0.206 0.000 1.232 78 F CB -0.563 38.328 39.000 -0.181 0.000 0.987 78 F HN 0.042 nan 8.300 nan 0.000 0.475 79 L N -0.114 120.746 121.223 -0.604 0.000 2.046 79 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 79 L C 2.802 179.389 176.870 -0.472 0.000 1.077 79 L CA 1.157 55.561 54.840 -0.728 0.000 0.747 79 L CB -1.322 40.317 42.059 -0.700 0.000 0.896 79 L HN 0.258 nan 8.230 nan 0.000 0.432 80 A N 0.260 122.890 122.820 -0.317 0.000 1.933 80 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 80 A C 2.266 179.731 177.584 -0.199 0.000 1.175 80 A CA 1.347 53.258 52.037 -0.210 0.000 0.628 80 A CB -0.635 18.281 19.000 -0.141 0.000 0.814 80 A HN 0.340 nan 8.150 nan 0.000 0.444 81 L N -0.653 120.452 121.223 -0.197 0.000 2.017 81 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 81 L C 2.488 179.224 176.870 -0.224 0.000 1.073 81 L CA 1.478 56.224 54.840 -0.156 0.000 0.745 81 L CB -0.537 41.478 42.059 -0.074 0.000 0.894 81 L HN 0.368 nan 8.230 nan 0.000 0.432 82 I N -0.240 120.091 120.570 -0.397 0.000 2.208 82 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 82 I C 2.774 178.701 176.117 -0.317 0.000 1.097 82 I CA 1.933 62.930 61.300 -0.505 0.000 1.363 82 I CB -0.585 36.824 38.000 -0.985 0.000 1.051 82 I HN 0.490 nan 8.210 nan 0.000 0.413 83 T N -1.477 112.909 114.554 -0.280 0.000 2.708 83 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 83 T C 1.879 176.522 174.700 -0.094 0.000 1.037 83 T CA 1.358 63.365 62.100 -0.155 0.000 1.146 83 T CB -0.919 67.860 68.868 -0.149 0.000 0.865 83 T HN 0.132 nan 8.240 nan 0.000 0.435 84 V N 2.309 122.155 119.914 -0.113 0.000 2.332 84 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 84 V C 2.788 178.813 176.094 -0.114 0.000 1.055 84 V CA 2.374 64.620 62.300 -0.090 0.000 1.038 84 V CB -0.829 30.941 31.823 -0.088 0.000 0.651 84 V HN 0.660 nan 8.190 nan 0.000 0.450 85 M N -0.268 119.246 119.600 -0.143 0.000 2.132 85 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 85 M C 2.261 178.404 176.300 -0.262 0.000 1.065 85 M CA 2.309 57.458 55.300 -0.251 0.000 1.122 85 M CB -0.239 32.254 32.600 -0.178 0.000 1.365 85 M HN 0.311 nan 8.290 nan 0.000 0.411 86 S N 1.175 116.911 115.700 0.060 0.000 2.382 86 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 86 S C 1.603 176.296 174.600 0.155 0.000 1.027 86 S CA 1.886 60.223 58.200 0.227 0.000 0.991 86 S CB -0.651 62.705 63.200 0.260 0.000 0.823 86 S HN 0.664 nan 8.310 nan 0.000 0.469 87 N N 1.280 120.023 118.700 0.070 0.000 2.216 87 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 87 N C 1.082 176.655 175.510 0.105 0.000 1.017 87 N CA 1.309 54.432 53.050 0.122 0.000 0.861 87 N CB -0.241 38.281 38.487 0.059 0.000 0.986 87 N HN 0.126 nan 8.380 nan 0.000 0.428 88 D N -0.734 119.648 120.400 -0.030 0.000 2.123 88 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 88 D C 1.326 177.636 176.300 0.016 0.000 0.992 88 D CA 0.952 54.908 54.000 -0.074 0.000 0.833 88 D CB -0.250 40.420 40.800 -0.216 0.000 0.954 88 D HN 0.293 nan 8.370 nan 0.000 0.455 89 F N -0.528 119.477 119.950 0.093 0.000 2.206 89 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 89 F C 2.030 177.898 175.800 0.114 0.000 1.090 89 F CA 0.100 58.142 58.000 0.070 0.000 1.323 89 F CB -0.879 38.143 39.000 0.036 0.000 1.028 89 F HN -0.057 nan 8.300 nan 0.000 0.492 90 F N 0.483 120.540 119.950 0.177 0.000 2.163 90 F HA -0.043 4.484 4.527 0.000 0.000 0.297 90 F C 1.581 177.420 175.800 0.064 0.000 1.094 90 F CA 1.031 59.090 58.000 0.099 0.000 1.290 90 F CB -0.356 38.688 39.000 0.073 0.000 1.017 90 F HN -0.164 nan 8.300 nan 0.000 0.483 91 Q N 0.000 119.813 119.800 0.022 0.000 2.315 91 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 91 Q CA 0.000 55.742 55.803 -0.101 0.000 1.022 91 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 91 Q HN 0.000 nan 8.270 nan 0.000 0.481