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 2ewt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSEYAKQLG AKLRAIRTQQ GLSLHGVEEK SQGRWKAVVV GSYERGDRAV DATA SEQUENCE TVQRLAELAD FYGVPVQELL P 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.319 176.300 0.031 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.000 1 M CB 0.000 32.619 32.600 0.031 0.000 0.000 2 S N 0.287 116.010 115.700 0.039 0.000 2.573 2 S HA 0.219 4.689 4.470 -0.000 0.000 0.277 2 S C 0.764 175.420 174.600 0.093 0.000 1.346 2 S CA 0.147 58.384 58.200 0.062 0.000 1.034 2 S CB 1.132 64.373 63.200 0.067 0.000 0.879 2 S HN 0.668 nan 8.310 nan 0.000 0.528 3 S N 1.255 116.994 115.700 0.064 0.000 2.370 3 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 3 S C 1.809 176.446 174.600 0.062 0.000 1.033 3 S CA 1.639 59.874 58.200 0.057 0.000 1.011 3 S CB -0.675 62.548 63.200 0.038 0.000 0.852 3 S HN 0.897 nan 8.310 nan 0.000 0.457 4 E N 0.536 120.775 120.200 0.065 0.000 2.077 4 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 4 E C 1.738 178.373 176.600 0.059 0.000 0.989 4 E CA 1.231 57.662 56.400 0.051 0.000 0.800 4 E CB -0.447 29.284 29.700 0.051 0.000 0.746 4 E HN 0.633 nan 8.360 nan 0.000 0.452 5 Y N 0.119 120.418 120.300 -0.001 0.000 2.145 5 Y HA -0.160 4.390 4.550 -0.001 0.000 0.286 5 Y C 2.125 178.023 175.900 -0.004 0.000 1.145 5 Y CA 1.929 60.026 58.100 -0.004 0.000 1.148 5 Y CB -0.550 37.907 38.460 -0.006 0.000 0.981 5 Y HN 0.134 nan 8.280 nan 0.000 0.507 6 A N 0.368 123.291 122.820 0.172 0.000 1.902 6 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 6 A C 2.297 179.890 177.584 0.015 0.000 1.181 6 A CA 2.657 54.754 52.037 0.101 0.000 0.623 6 A CB -1.298 17.763 19.000 0.102 0.000 0.818 6 A HN 0.462 nan 8.150 nan 0.000 0.443 7 K N -0.459 119.944 120.400 0.006 0.000 2.057 7 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 7 K C 2.010 178.576 176.600 -0.056 0.000 1.049 7 K CA 1.800 58.079 56.287 -0.013 0.000 0.931 7 K CB -0.844 31.654 32.500 -0.004 0.000 0.714 7 K HN 0.749 nan 8.250 nan 0.000 0.440 8 Q N -0.754 118.981 119.800 -0.109 0.000 2.119 8 Q HA -0.006 4.333 4.340 -0.000 0.000 0.201 8 Q C 2.264 178.147 176.000 -0.195 0.000 0.972 8 Q CA 1.194 56.903 55.803 -0.158 0.000 0.847 8 Q CB -0.153 28.460 28.738 -0.209 0.000 0.903 8 Q HN 0.455 nan 8.270 nan 0.000 0.433 9 L N 0.304 121.374 121.223 -0.254 0.000 2.056 9 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 9 L C 2.051 178.862 176.870 -0.098 0.000 1.078 9 L CA 2.217 56.931 54.840 -0.210 0.000 0.749 9 L CB -0.941 41.009 42.059 -0.182 0.000 0.901 9 L HN 0.141 nan 8.230 nan 0.000 0.433 10 G N -1.050 107.717 108.800 -0.055 0.000 2.422 10 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 10 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 10 G C 1.596 176.482 174.900 -0.022 0.000 1.146 10 G CA 0.759 45.855 45.100 -0.006 0.000 0.769 10 G HN 0.641 nan 8.290 nan 0.000 0.547 11 A N 0.775 123.568 122.820 -0.045 0.000 1.902 11 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 11 A C 2.307 179.853 177.584 -0.063 0.000 1.181 11 A CA 1.832 53.840 52.037 -0.048 0.000 0.623 11 A CB -0.291 18.677 19.000 -0.053 0.000 0.818 11 A HN 0.358 nan 8.150 nan 0.000 0.443 12 K N -0.546 119.807 120.400 -0.079 0.000 2.155 12 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 12 K C 1.847 178.389 176.600 -0.096 0.000 1.052 12 K CA 0.963 57.198 56.287 -0.087 0.000 0.948 12 K CB -0.311 32.133 32.500 -0.093 0.000 0.728 12 K HN 0.450 nan 8.250 nan 0.000 0.448 13 L N 0.665 121.843 121.223 -0.074 0.000 2.046 13 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 13 L C 2.767 179.567 176.870 -0.116 0.000 1.077 13 L CA 1.174 55.973 54.840 -0.069 0.000 0.747 13 L CB -0.291 41.777 42.059 0.015 0.000 0.896 13 L HN 0.181 nan 8.230 nan 0.000 0.432 14 R N 0.049 120.510 120.500 -0.066 0.000 2.075 14 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 14 R C 2.318 178.557 176.300 -0.101 0.000 1.126 14 R CA 1.337 57.401 56.100 -0.060 0.000 0.963 14 R CB -0.212 30.073 30.300 -0.024 0.000 0.858 14 R HN 0.325 nan 8.270 nan 0.000 0.435 15 A N 1.131 123.890 122.820 -0.101 0.000 1.865 15 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 15 A C 2.025 179.519 177.584 -0.149 0.000 1.191 15 A CA 1.462 53.438 52.037 -0.101 0.000 0.623 15 A CB -0.506 18.443 19.000 -0.084 0.000 0.826 15 A HN 0.288 nan 8.150 nan 0.000 0.444 16 I N -0.257 120.185 120.570 -0.214 0.000 2.208 16 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 16 I C 2.496 178.350 176.117 -0.438 0.000 1.097 16 I CA 1.775 62.896 61.300 -0.299 0.000 1.363 16 I CB -0.553 37.244 38.000 -0.338 0.000 1.051 16 I HN 0.435 nan 8.210 nan 0.000 0.413 17 R N 0.449 120.611 120.500 -0.563 0.000 2.070 17 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 17 R C 2.407 178.620 176.300 -0.146 0.000 1.138 17 R CA 2.505 58.334 56.100 -0.452 0.000 0.936 17 R CB -0.635 29.538 30.300 -0.212 0.000 0.839 17 R HN 0.509 nan 8.270 nan 0.000 0.429 18 T N -1.366 113.127 114.554 -0.102 0.000 2.788 18 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 18 T C 1.921 176.591 174.700 -0.049 0.000 1.044 18 T CA 1.350 63.422 62.100 -0.046 0.000 1.139 18 T CB -0.350 68.497 68.868 -0.036 0.000 0.867 18 T HN 0.403 nan 8.240 nan 0.000 0.454 19 Q N 1.350 121.103 119.800 -0.078 0.000 2.181 19 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 19 Q C 2.221 178.192 176.000 -0.048 0.000 0.980 19 Q CA 1.621 57.386 55.803 -0.063 0.000 0.862 19 Q CB -0.219 28.472 28.738 -0.078 0.000 0.905 19 Q HN 0.878 nan 8.270 nan 0.000 0.429 20 Q N -1.171 118.598 119.800 -0.051 0.000 2.212 20 Q HA 0.228 4.568 4.340 -0.000 0.000 0.213 20 Q C 0.474 176.472 176.000 -0.004 0.000 0.874 20 Q CA 0.337 56.125 55.803 -0.025 0.000 0.965 20 Q CB 0.537 29.263 28.738 -0.020 0.000 1.074 20 Q HN 0.262 nan 8.270 nan 0.000 0.473 21 G N 1.379 110.178 108.800 -0.003 0.000 2.198 21 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 21 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 21 G C -0.256 174.664 174.900 0.034 0.000 1.025 21 G CA 0.256 45.363 45.100 0.012 0.000 0.769 21 G HN 0.414 nan 8.290 nan 0.000 0.507 22 L N 1.216 122.472 121.223 0.055 0.000 2.307 22 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 22 L C 1.081 178.013 176.870 0.104 0.000 1.023 22 L CA -0.401 54.499 54.840 0.100 0.000 0.810 22 L CB 1.804 43.973 42.059 0.184 0.000 1.231 22 L HN 0.373 nan 8.230 nan 0.000 0.423 23 S N 2.340 118.104 115.700 0.106 0.000 2.707 23 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 23 S C 1.062 175.753 174.600 0.152 0.000 1.179 23 S CA -0.863 57.404 58.200 0.111 0.000 0.992 23 S CB 1.164 64.431 63.200 0.113 0.000 1.030 23 S HN 0.576 nan 8.310 nan 0.000 0.554 24 L N 0.180 121.490 121.223 0.146 0.000 2.083 24 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 24 L C 2.755 179.745 176.870 0.201 0.000 1.083 24 L CA 1.826 56.762 54.840 0.160 0.000 0.752 24 L CB -0.759 41.368 42.059 0.114 0.000 0.899 24 L HN 0.897 nan 8.230 nan 0.000 0.433 25 H N -0.199 118.917 119.070 0.076 0.000 2.353 25 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 25 H C 2.128 177.510 175.328 0.089 0.000 1.090 25 H CA 1.028 57.116 56.048 0.067 0.000 1.327 25 H CB 0.171 29.963 29.762 0.049 0.000 1.383 25 H HN 0.345 nan 8.280 nan 0.000 0.508 26 G N 0.277 109.114 108.800 0.062 0.000 2.442 26 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 26 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 26 G C 1.802 176.781 174.900 0.130 0.000 1.141 26 G CA 0.971 46.078 45.100 0.012 0.000 0.763 26 G HN 0.335 nan 8.290 nan 0.000 0.554 27 V N 0.491 120.540 119.914 0.225 0.000 2.358 27 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 27 V C 2.573 178.787 176.094 0.200 0.000 1.047 27 V CA 2.234 64.732 62.300 0.331 0.000 1.035 27 V CB -0.323 31.700 31.823 0.334 0.000 0.658 27 V HN 0.566 nan 8.190 nan 0.000 0.452 28 E N -0.083 120.205 120.200 0.146 0.000 2.110 28 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 28 E C 2.165 178.798 176.600 0.055 0.000 0.988 28 E CA 1.529 57.985 56.400 0.094 0.000 0.804 28 E CB 0.006 29.789 29.700 0.138 0.000 0.745 28 E HN 0.716 nan 8.360 nan 0.000 0.458 29 E N 0.354 120.576 120.200 0.037 0.000 2.028 29 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 29 E C 2.098 178.725 176.600 0.045 0.000 0.984 29 E CA 0.883 57.279 56.400 -0.006 0.000 0.800 29 E CB -0.061 29.567 29.700 -0.120 0.000 0.758 29 E HN 0.073 nan 8.360 nan 0.000 0.448 30 K N 1.010 121.483 120.400 0.121 0.000 2.147 30 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 30 K C 1.900 178.651 176.600 0.250 0.000 1.049 30 K CA 1.526 57.934 56.287 0.200 0.000 0.936 30 K CB 0.017 32.697 32.500 0.299 0.000 0.722 30 K HN 0.081 nan 8.250 nan 0.000 0.446 31 S N 0.382 116.185 115.700 0.172 0.000 2.671 31 S HA 0.022 4.492 4.470 -0.000 0.000 0.220 31 S C -0.060 174.452 174.600 -0.147 0.000 0.951 31 S CA -0.190 57.976 58.200 -0.056 0.000 0.932 31 S CB 0.212 63.142 63.200 -0.450 0.000 0.777 31 S HN 0.302 nan 8.310 nan 0.000 0.508 32 Q N -0.165 119.602 119.800 -0.056 0.000 2.480 32 Q HA -0.233 4.106 4.340 -0.000 0.000 0.265 32 Q C 1.053 176.988 176.000 -0.109 0.000 1.072 32 Q CA 0.989 56.750 55.803 -0.069 0.000 1.018 32 Q CB -2.679 26.014 28.738 -0.075 0.000 1.433 32 Q HN 1.453 nan 8.270 nan 0.000 0.513 33 G N -0.119 108.612 108.800 -0.114 0.000 2.176 33 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.253 33 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.253 33 G C 0.681 175.451 174.900 -0.217 0.000 0.979 33 G CA 0.787 45.818 45.100 -0.116 0.000 0.641 33 G HN 0.449 nan 8.290 nan 0.000 0.530 34 R N -0.486 119.768 120.500 -0.411 0.000 2.081 34 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 34 R C 0.508 176.407 176.300 -0.668 0.000 1.131 34 R CA 1.186 56.860 56.100 -0.710 0.000 0.960 34 R CB -0.083 29.509 30.300 -1.180 0.000 0.856 34 R HN 0.529 nan 8.270 nan 0.000 0.436 35 W N 2.699 123.878 121.300 -0.201 0.000 2.298 35 W HA 0.333 4.994 4.660 0.001 0.000 0.327 35 W C -0.352 176.093 176.519 -0.123 0.000 0.988 35 W CA -1.379 55.849 57.345 -0.195 0.000 1.448 35 W CB 0.870 30.104 29.460 -0.377 0.000 1.243 35 W HN -0.284 nan 8.180 nan 0.000 0.388 36 K N 1.687 122.159 120.400 0.119 0.000 2.326 36 K HA 0.178 4.497 4.320 -0.000 0.000 0.275 36 K C 1.045 177.676 176.600 0.052 0.000 1.018 36 K CA 0.046 56.365 56.287 0.054 0.000 0.962 36 K CB 1.350 33.858 32.500 0.013 0.000 0.953 36 K HN 0.602 nan 8.250 nan 0.000 0.475 37 A N 3.393 126.249 122.820 0.059 0.000 1.917 37 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 37 A C 2.111 179.699 177.584 0.007 0.000 1.182 37 A CA 1.832 53.903 52.037 0.057 0.000 0.633 37 A CB -0.467 18.576 19.000 0.072 0.000 0.819 37 A HN 0.465 nan 8.150 nan 0.000 0.448 38 V N -0.505 119.398 119.914 -0.018 0.000 2.427 38 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 38 V C 2.549 178.578 176.094 -0.109 0.000 1.051 38 V CA 1.911 64.183 62.300 -0.047 0.000 1.048 38 V CB -0.638 31.160 31.823 -0.041 0.000 0.666 38 V HN 0.393 nan 8.190 nan 0.000 0.456 39 V N -0.460 119.364 119.914 -0.149 0.000 2.323 39 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 39 V C 2.411 178.160 176.094 -0.575 0.000 1.041 39 V CA 1.695 63.786 62.300 -0.348 0.000 1.025 39 V CB -0.362 31.292 31.823 -0.281 0.000 0.656 39 V HN 0.393 nan 8.190 nan 0.000 0.451 40 V N 1.185 120.936 119.914 -0.273 0.000 2.407 40 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 40 V C 2.652 178.725 176.094 -0.035 0.000 1.055 40 V CA 2.169 64.416 62.300 -0.088 0.000 1.049 40 V CB -1.475 30.403 31.823 0.091 0.000 0.662 40 V HN 0.613 nan 8.190 nan 0.000 0.455 41 G N 0.455 109.227 108.800 -0.046 0.000 2.446 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 41 G C 1.869 176.755 174.900 -0.024 0.000 1.168 41 G CA 1.434 46.527 45.100 -0.011 0.000 0.771 41 G HN 0.654 nan 8.290 nan 0.000 0.551 42 S N -0.045 115.598 115.700 -0.097 0.000 2.399 42 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 42 S C 2.165 176.787 174.600 0.036 0.000 1.022 42 S CA 1.406 59.568 58.200 -0.064 0.000 0.983 42 S CB -0.578 62.550 63.200 -0.120 0.000 0.803 42 S HN 0.366 nan 8.310 nan 0.000 0.480 43 Y N 2.236 122.544 120.300 0.013 0.000 2.200 43 Y HA 0.088 4.639 4.550 0.000 0.000 0.290 43 Y C 2.618 178.519 175.900 0.002 0.000 1.137 43 Y CA 0.597 58.700 58.100 0.005 0.000 1.163 43 Y CB -0.988 37.467 38.460 -0.007 0.000 0.988 43 Y HN 0.409 nan 8.280 nan 0.000 0.518 44 E N -0.128 120.174 120.200 0.170 0.000 2.153 44 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 44 E C 2.037 178.669 176.600 0.053 0.000 0.988 44 E CA 0.908 57.360 56.400 0.088 0.000 0.811 44 E CB -0.146 29.593 29.700 0.065 0.000 0.746 44 E HN 0.471 nan 8.360 nan 0.000 0.466 45 R N -0.671 119.861 120.500 0.052 0.000 2.246 45 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 45 R C 1.210 177.535 176.300 0.041 0.000 0.984 45 R CA 0.566 56.687 56.100 0.034 0.000 1.015 45 R CB 0.455 30.770 30.300 0.024 0.000 0.930 45 R HN 0.219 nan 8.270 nan 0.000 0.475 46 G N 1.544 110.384 108.800 0.066 0.000 2.137 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 46 G C 0.123 175.065 174.900 0.069 0.000 1.002 46 G CA 0.391 45.533 45.100 0.070 0.000 0.702 46 G HN 0.272 nan 8.290 nan 0.000 0.515 47 D N -0.701 119.739 120.400 0.066 0.000 2.333 47 D HA 0.131 4.771 4.640 -0.000 0.000 0.208 47 D C 1.293 177.632 176.300 0.065 0.000 0.984 47 D CA 0.621 54.651 54.000 0.051 0.000 0.873 47 D CB 0.343 41.160 40.800 0.029 0.000 0.935 47 D HN 0.634 nan 8.370 nan 0.000 0.521 48 R N 0.277 120.843 120.500 0.110 0.000 2.628 48 R HA 0.597 4.937 4.340 -0.000 0.000 0.288 48 R C -1.133 175.299 176.300 0.220 0.000 0.980 48 R CA -0.692 55.497 56.100 0.149 0.000 0.891 48 R CB 1.691 32.065 30.300 0.123 0.000 1.188 48 R HN -0.119 nan 8.270 nan 0.000 0.450 49 A N 3.343 126.257 122.820 0.156 0.000 2.520 49 A HA 0.259 4.579 4.320 -0.000 0.000 0.245 49 A C -0.340 177.284 177.584 0.067 0.000 1.072 49 A CA -0.168 51.932 52.037 0.105 0.000 0.761 49 A CB 0.498 19.538 19.000 0.067 0.000 1.004 49 A HN 0.435 nan 8.150 nan 0.000 0.499 50 V N 4.392 124.270 119.914 -0.060 0.000 2.333 50 V HA 0.325 4.445 4.120 -0.000 0.000 0.274 50 V C 0.971 176.977 176.094 -0.148 0.000 1.028 50 V CA 0.048 62.176 62.300 -0.286 0.000 0.851 50 V CB 0.896 32.499 31.823 -0.366 0.000 1.000 50 V HN 1.103 nan 8.190 nan 0.000 0.456 51 T N 2.232 116.710 114.554 -0.128 0.000 2.828 51 T HA 0.285 4.635 4.350 -0.000 0.000 0.290 51 T C 1.318 175.974 174.700 -0.072 0.000 1.019 51 T CA -0.426 61.636 62.100 -0.065 0.000 1.031 51 T CB 1.460 70.310 68.868 -0.030 0.000 1.001 51 T HN 0.148 nan 8.240 nan 0.000 0.531 52 V N 1.449 121.339 119.914 -0.040 0.000 2.287 52 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 52 V C 3.043 179.117 176.094 -0.034 0.000 1.053 52 V CA 2.342 64.623 62.300 -0.032 0.000 1.027 52 V CB -1.116 30.697 31.823 -0.017 0.000 0.646 52 V HN 1.032 nan 8.190 nan 0.000 0.447 53 Q N -0.084 119.704 119.800 -0.021 0.000 2.061 53 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 53 Q C 2.394 178.381 176.000 -0.022 0.000 0.984 53 Q CA 2.183 57.983 55.803 -0.004 0.000 0.846 53 Q CB -0.104 28.645 28.738 0.017 0.000 0.902 53 Q HN 0.462 nan 8.270 nan 0.000 0.421 54 R N 0.117 120.579 120.500 -0.062 0.000 2.081 54 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 54 R C 2.136 178.296 176.300 -0.233 0.000 1.131 54 R CA 1.214 57.226 56.100 -0.147 0.000 0.960 54 R CB -0.748 29.418 30.300 -0.223 0.000 0.856 54 R HN 0.389 nan 8.270 nan 0.000 0.436 55 L N 0.132 121.242 121.223 -0.188 0.000 2.046 55 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 55 L C 2.053 178.868 176.870 -0.093 0.000 1.077 55 L CA 2.241 56.988 54.840 -0.155 0.000 0.747 55 L CB -0.936 41.066 42.059 -0.095 0.000 0.896 55 L HN 0.262 nan 8.230 nan 0.000 0.432 56 A N -0.872 121.916 122.820 -0.054 0.000 1.933 56 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 56 A C 2.128 179.710 177.584 -0.003 0.000 1.175 56 A CA 1.744 53.773 52.037 -0.014 0.000 0.628 56 A CB -0.572 18.430 19.000 0.004 0.000 0.814 56 A HN 0.625 nan 8.150 nan 0.000 0.444 57 E N -0.116 120.072 120.200 -0.020 0.000 2.106 57 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 57 E C 1.898 178.461 176.600 -0.061 0.000 0.984 57 E CA 1.054 57.478 56.400 0.039 0.000 0.806 57 E CB -0.277 29.506 29.700 0.139 0.000 0.750 57 E HN 0.619 nan 8.360 nan 0.000 0.458 58 L N 0.641 121.701 121.223 -0.271 0.000 2.093 58 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 58 L C 2.597 179.453 176.870 -0.023 0.000 1.085 58 L CA 0.767 55.404 54.840 -0.338 0.000 0.755 58 L CB -0.441 41.409 42.059 -0.348 0.000 0.904 58 L HN 0.140 nan 8.230 nan 0.000 0.435 59 A N 0.218 123.059 122.820 0.036 0.000 1.877 59 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 59 A C 1.873 179.518 177.584 0.102 0.000 1.186 59 A CA 2.150 54.249 52.037 0.103 0.000 0.620 59 A CB -0.560 18.472 19.000 0.053 0.000 0.822 59 A HN 0.338 nan 8.150 nan 0.000 0.443 60 D N -1.156 119.293 120.400 0.082 0.000 2.097 60 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 60 D C 1.578 177.942 176.300 0.108 0.000 0.989 60 D CA 1.316 55.371 54.000 0.092 0.000 0.827 60 D CB -0.463 40.401 40.800 0.106 0.000 0.966 60 D HN 0.451 nan 8.370 nan 0.000 0.456 61 F N 0.390 120.319 119.950 -0.036 0.000 2.095 61 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 61 F C 1.734 177.473 175.800 -0.101 0.000 1.104 61 F CA 1.348 59.300 58.000 -0.080 0.000 1.232 61 F CB -0.462 38.422 39.000 -0.193 0.000 0.987 61 F HN -0.025 nan 8.300 nan 0.000 0.475 62 Y N 0.659 120.926 120.300 -0.055 0.000 2.561 62 Y HA 0.223 4.773 4.550 -0.000 0.000 0.291 62 Y C 2.024 177.848 175.900 -0.126 0.000 1.141 62 Y CA 0.299 58.304 58.100 -0.158 0.000 1.303 62 Y CB -0.793 37.655 38.460 -0.021 0.000 1.015 62 Y HN 0.236 nan 8.280 nan 0.000 0.547 63 G N 0.594 109.422 108.800 0.046 0.000 2.198 63 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.257 63 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.257 63 G C -0.118 174.805 174.900 0.037 0.000 1.042 63 G CA 0.292 45.406 45.100 0.022 0.000 0.791 63 G HN 0.529 nan 8.290 nan 0.000 0.502 64 V N -3.838 116.114 119.914 0.063 0.000 3.001 64 V HA 0.952 5.072 4.120 -0.000 0.000 0.314 64 V C -2.399 173.718 176.094 0.039 0.000 1.099 64 V CA -2.955 59.370 62.300 0.042 0.000 0.989 64 V CB 2.185 34.030 31.823 0.036 0.000 1.040 64 V HN 0.034 nan 8.190 nan 0.000 0.434 65 P HA 0.225 nan 4.420 nan 0.000 0.271 65 P C 0.860 178.172 177.300 0.020 0.000 1.218 65 P CA -0.015 63.096 63.100 0.020 0.000 0.780 65 P CB 1.377 33.084 31.700 0.012 0.000 0.901 66 V N 2.245 122.171 119.914 0.019 0.000 2.380 66 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 66 V C 2.227 178.327 176.094 0.010 0.000 1.063 66 V CA 2.304 64.614 62.300 0.016 0.000 1.055 66 V CB -0.913 30.919 31.823 0.014 0.000 0.657 66 V HN 0.519 nan 8.190 nan 0.000 0.455 67 Q N 0.545 120.351 119.800 0.010 0.000 2.152 67 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 67 Q C 2.058 178.056 176.000 -0.004 0.000 0.985 67 Q CA 2.522 58.329 55.803 0.006 0.000 0.863 67 Q CB -0.465 28.276 28.738 0.006 0.000 0.904 67 Q HN 0.789 nan 8.270 nan 0.000 0.422 68 E N -0.810 119.386 120.200 -0.007 0.000 2.265 68 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 68 E C 1.334 177.915 176.600 -0.032 0.000 0.996 68 E CA 0.852 57.241 56.400 -0.019 0.000 0.832 68 E CB 0.016 29.706 29.700 -0.017 0.000 0.756 68 E HN 0.419 nan 8.360 nan 0.000 0.491 69 L N 0.470 121.678 121.223 -0.026 0.000 2.585 69 L HA 0.157 4.497 4.340 -0.000 0.000 0.226 69 L C 0.582 177.417 176.870 -0.059 0.000 1.113 69 L CA -0.191 54.625 54.840 -0.041 0.000 0.876 69 L CB 0.234 42.279 42.059 -0.022 0.000 1.072 69 L HN 0.000 nan 8.230 nan 0.000 0.468 70 L N 1.284 122.482 121.223 -0.040 0.000 2.331 70 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 70 L C -1.866 174.943 176.870 -0.102 0.000 1.106 70 L CA -1.829 52.985 54.840 -0.044 0.000 0.824 70 L CB 0.370 42.446 42.059 0.027 0.000 1.142 70 L HN -0.187 nan 8.230 nan 0.000 0.443 71 P HA 0.000 nan 4.420 nan 0.000 0.000 71 P CA 0.000 62.946 63.100 -0.257 0.000 0.000 71 P CB 0.000 31.351 31.700 -0.582 0.000 0.000