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 1x3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKK PVSQSLEFPT RYSPYRPYRC VHQGCFAAFT IQQNLILHYQ DATA SEQUENCE AVHKSDLPAF SAEVEEESGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 1 G C 0.000 174.900 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.001 0.000 0.000 2 S N -0.297 115.404 115.700 0.001 0.000 2.552 2 S HA 0.619 5.090 4.470 0.001 0.000 0.272 2 S C -1.264 173.337 174.600 0.001 0.000 1.150 2 S CA -0.398 57.803 58.200 0.001 0.000 0.849 2 S CB 1.443 64.644 63.200 0.001 0.000 1.113 2 S HN 1.250 9.560 8.310 0.001 0.000 0.458 3 S N 1.899 117.600 115.700 0.001 0.000 2.615 3 S HA 0.654 5.125 4.470 0.001 0.000 0.268 3 S C -1.390 173.211 174.600 0.001 0.000 1.146 3 S CA -0.732 57.468 58.200 0.001 0.000 0.818 3 S CB 1.532 64.733 63.200 0.001 0.000 1.111 3 S HN 0.498 8.809 8.310 0.001 0.000 0.465 4 G N 0.381 109.181 108.800 0.001 0.000 3.022 4 G HA2 0.707 4.668 3.960 0.001 0.000 0.284 4 G HA3 0.707 4.668 3.960 0.001 0.000 0.284 4 G C -2.082 172.818 174.900 0.001 0.000 1.375 4 G CA -0.823 44.278 45.100 0.001 0.000 0.902 4 G HN 0.723 9.013 8.290 0.001 0.000 0.538 5 S N -0.810 114.891 115.700 0.001 0.000 2.547 5 S HA 0.160 4.631 4.470 0.001 0.000 0.270 5 S C -1.150 173.450 174.600 0.001 0.000 1.150 5 S CA -0.417 57.784 58.200 0.001 0.000 0.850 5 S CB 2.121 65.322 63.200 0.001 0.000 1.118 5 S HN -0.008 8.303 8.310 0.001 0.000 0.461 6 S N 0.893 116.594 115.700 0.001 0.000 2.566 6 S HA 0.417 4.888 4.470 0.002 0.000 0.298 6 S C -0.985 173.616 174.600 0.002 0.000 1.083 6 S CA 0.058 58.259 58.200 0.001 0.000 0.978 6 S CB 1.178 64.379 63.200 0.001 0.000 1.073 6 S HN 0.208 8.519 8.310 0.001 0.000 0.491 7 G N 1.409 110.210 108.800 0.002 0.000 2.733 7 G HA2 0.099 4.060 3.960 0.002 0.000 0.297 7 G HA3 0.099 4.060 3.960 0.002 0.000 0.297 7 G C -2.033 172.868 174.900 0.002 0.000 1.452 7 G CA 0.145 45.246 45.100 0.002 0.000 0.940 7 G HN 0.071 8.363 8.290 0.002 0.000 0.547 8 R N -0.093 120.408 120.500 0.002 0.000 2.728 8 R HA 0.812 5.153 4.340 0.003 0.000 0.274 8 R C -2.192 174.110 176.300 0.003 0.000 1.030 8 R CA -1.016 55.086 56.100 0.002 0.000 0.876 8 R CB 1.879 32.181 30.300 0.002 0.000 1.259 8 R HN 0.337 8.608 8.270 0.002 0.000 0.468 9 K N 0.773 121.175 120.400 0.003 0.000 2.670 9 K HA 0.147 4.469 4.320 0.003 0.000 0.274 9 K C -1.615 174.987 176.600 0.004 0.000 1.068 9 K CA -0.312 55.977 56.287 0.003 0.000 0.967 9 K CB 1.685 34.187 32.500 0.003 0.000 1.297 9 K HN 0.269 8.520 8.250 0.003 0.000 0.477 10 K N 3.540 123.942 120.400 0.004 0.000 2.295 10 K HA 0.196 4.518 4.320 0.004 0.000 0.270 10 K C -1.209 175.394 176.600 0.005 0.000 1.011 10 K CA -1.113 55.176 56.287 0.004 0.000 0.953 10 K CB 0.178 32.680 32.500 0.003 0.000 0.956 10 K HN 0.004 8.256 8.250 0.003 0.000 0.477 11 P HA 0.052 4.475 4.420 0.006 0.000 0.274 11 P C -1.662 175.642 177.300 0.006 0.000 1.260 11 P CA -0.444 62.660 63.100 0.006 0.000 0.793 11 P CB 0.638 32.342 31.700 0.007 0.000 1.048 12 V N 0.010 119.928 119.914 0.007 0.000 2.459 12 V HA 0.179 4.302 4.120 0.007 0.000 0.295 12 V C 0.263 176.362 176.094 0.009 0.000 1.029 12 V CA -0.373 61.931 62.300 0.008 0.000 0.874 12 V CB 1.492 33.320 31.823 0.008 0.000 0.985 12 V HN 0.067 8.262 8.190 0.008 0.000 0.438 13 S N 7.828 123.532 115.700 0.008 0.000 3.036 13 S HA 0.059 4.535 4.470 0.010 0.000 0.301 13 S C -0.999 173.608 174.600 0.010 0.000 1.205 13 S CA -0.355 57.850 58.200 0.009 0.000 0.999 13 S CB -0.229 62.975 63.200 0.006 0.000 1.337 13 S HN 0.311 8.625 8.310 0.007 0.000 0.515 14 Q N 5.528 125.337 119.800 0.014 0.000 2.323 14 Q HA 0.061 4.410 4.340 0.015 0.000 0.257 14 Q C -0.769 175.245 176.000 0.023 0.000 1.022 14 Q CA -0.014 55.800 55.803 0.018 0.000 0.919 14 Q CB 0.470 29.221 28.738 0.022 0.000 1.220 14 Q HN 0.162 8.441 8.270 0.015 0.000 0.427 15 S N 4.998 120.709 115.700 0.018 0.000 2.745 15 S HA 0.277 4.762 4.470 0.026 0.000 0.292 15 S C -0.798 173.820 174.600 0.029 0.000 1.133 15 S CA -0.551 57.660 58.200 0.018 0.000 0.998 15 S CB 0.904 64.103 63.200 -0.002 0.000 1.087 15 S HN 0.333 8.651 8.310 0.014 0.000 0.551 16 L N 0.266 121.508 121.223 0.031 0.000 2.358 16 L HA 0.275 4.669 4.340 0.090 0.000 0.268 16 L C 0.198 177.045 176.870 -0.039 0.000 1.032 16 L CA -0.122 54.755 54.840 0.063 0.000 0.805 16 L CB 1.253 43.438 42.059 0.210 0.000 1.253 16 L HN 0.206 8.444 8.230 0.015 0.000 0.452 17 E N 0.253 120.448 120.200 -0.008 0.000 2.421 17 E HA -0.017 4.260 4.350 -0.122 0.000 0.209 17 E C -0.377 176.152 176.600 -0.119 0.000 0.871 17 E CA -0.238 56.120 56.400 -0.070 0.000 1.064 17 E CB 0.668 30.367 29.700 -0.002 0.000 1.075 17 E HN 0.141 8.558 8.360 0.095 0.000 0.513 18 F N 2.454 122.409 119.950 0.008 0.000 2.517 18 F HA -0.144 4.391 4.527 0.014 0.000 0.398 18 F C -1.366 174.429 175.800 -0.007 0.000 1.005 18 F CA -1.418 56.586 58.000 0.006 0.000 1.221 18 F CB -0.139 38.867 39.000 0.009 0.000 0.936 18 F HN -0.598 7.847 8.300 0.241 0.000 0.557 19 P HA -0.085 4.248 4.420 -0.145 0.000 0.215 19 P C -0.548 176.798 177.300 0.076 0.000 1.157 19 P CA 0.997 64.086 63.100 -0.018 0.000 0.859 19 P CB 0.612 32.337 31.700 0.042 0.000 0.786 20 T N -0.405 114.356 114.554 0.344 0.000 2.916 20 T HA 0.078 4.587 4.350 0.266 0.000 0.298 20 T C 0.339 175.160 174.700 0.203 0.000 1.031 20 T CA -2.085 60.166 62.100 0.251 0.000 0.993 20 T CB 1.634 70.474 68.868 -0.046 0.000 1.045 20 T HN -0.707 7.757 8.240 0.373 0.000 0.454 21 R N 4.718 125.229 120.500 0.019 0.000 2.185 21 R HA -0.226 3.474 4.340 -1.067 0.000 0.247 21 R C -0.759 175.422 176.300 -0.197 0.000 1.159 21 R CA 1.689 57.549 56.100 -0.400 0.000 0.988 21 R CB -0.511 29.676 30.300 -0.188 0.000 0.871 21 R HN 0.442 8.815 8.270 0.171 0.000 0.458 22 Y N -5.319 114.962 120.300 -0.032 0.000 2.519 22 Y HA 0.195 4.721 4.550 -0.041 0.000 0.336 22 Y C -1.662 174.258 175.900 0.033 0.000 1.089 22 Y CA -3.136 54.953 58.100 -0.018 0.000 1.025 22 Y CB 1.780 40.224 38.460 -0.026 0.000 1.318 22 Y HN -0.695 7.225 8.280 -0.534 0.040 0.452 23 S N 2.116 117.978 115.700 0.270 0.000 2.480 23 S HA 0.431 5.015 4.470 0.190 0.000 0.286 23 S C -0.245 174.502 174.600 0.243 0.000 1.180 23 S CA -4.087 54.245 58.200 0.222 0.000 1.075 23 S CB 1.152 64.451 63.200 0.166 0.000 0.996 23 S HN 0.283 8.725 8.310 0.221 0.000 0.487 24 P HA -0.044 4.471 4.420 0.158 0.000 0.216 24 P C -1.006 176.391 177.300 0.162 0.000 1.153 24 P CA 0.940 64.154 63.100 0.189 0.000 0.844 24 P CB 0.358 32.170 31.700 0.187 0.000 0.787 25 Y N 0.592 120.930 120.300 0.063 0.000 2.420 25 Y HA 0.079 4.649 4.550 0.033 0.000 0.334 25 Y C -1.503 174.430 175.900 0.054 0.000 1.094 25 Y CA -0.452 57.675 58.100 0.044 0.000 1.126 25 Y CB 2.251 40.733 38.460 0.036 0.000 1.217 25 Y HN -0.499 7.954 8.280 0.289 0.000 0.462 26 R N 5.171 125.243 120.500 -0.712 0.000 2.476 26 R HA 0.437 4.738 4.340 -0.066 0.000 0.305 26 R C -2.009 173.956 176.300 -0.559 0.000 0.965 26 R CA -3.459 52.413 56.100 -0.379 0.000 0.867 26 R CB 1.897 32.078 30.300 -0.198 0.000 1.176 26 R HN 0.209 7.759 8.270 -1.200 0.000 0.447 27 P HA -0.038 4.471 4.420 0.149 0.000 0.223 27 P C -1.461 175.728 177.300 -0.185 0.000 1.151 27 P CA 0.492 63.578 63.100 -0.022 0.000 0.787 27 P CB 0.510 32.203 31.700 -0.012 0.000 0.788 28 Y N -1.052 119.250 120.300 0.005 0.000 2.367 28 Y HA 0.060 4.647 4.550 0.061 0.000 0.342 28 Y C -1.330 174.582 175.900 0.020 0.000 0.979 28 Y CA -0.419 57.709 58.100 0.046 0.000 1.161 28 Y CB 0.852 39.370 38.460 0.097 0.000 1.155 28 Y HN -0.429 7.920 8.280 0.179 0.038 0.503 29 R N 3.044 123.638 120.500 0.156 0.000 2.532 29 R HA 0.340 4.855 4.340 0.076 -0.129 0.297 29 R C -1.132 175.261 176.300 0.156 0.000 0.984 29 R CA -1.559 54.600 56.100 0.100 0.000 0.884 29 R CB 2.989 33.306 30.300 0.029 0.000 1.182 29 R HN 0.125 8.483 8.270 0.147 0.000 0.442 30 C N 5.738 125.127 119.300 0.148 0.000 2.465 30 C HA -0.214 4.476 4.460 0.383 0.000 0.402 30 C C 1.511 176.608 174.990 0.179 0.000 1.448 30 C CA 1.277 60.425 59.018 0.217 0.000 1.589 30 C CB -0.609 27.225 27.740 0.158 0.000 2.535 30 C HN 0.057 8.333 8.230 0.077 0.000 0.600 31 V N 4.225 124.263 119.914 0.207 0.000 2.649 31 V HA -0.080 4.095 4.120 0.091 0.000 0.248 31 V C -0.036 176.103 176.094 0.074 0.000 1.054 31 V CA 1.442 63.805 62.300 0.105 0.000 1.073 31 V CB 0.472 32.346 31.823 0.086 0.000 0.699 31 V HN -0.094 8.297 8.190 0.336 0.000 0.463 32 H N 1.841 120.975 119.070 0.107 0.000 3.232 32 H HA -0.247 4.342 4.556 0.055 0.000 0.276 32 H C -0.236 175.098 175.328 0.010 0.000 0.882 32 H CA 1.547 57.621 56.048 0.042 0.000 1.415 32 H CB 0.063 29.814 29.762 -0.018 0.000 1.405 32 H HN -0.388 7.921 8.280 0.047 0.000 0.543 33 Q N 4.176 124.057 119.800 0.135 0.000 2.371 33 Q HA -0.371 3.992 4.340 0.038 0.000 0.254 33 Q C 0.423 176.427 176.000 0.006 0.000 1.264 33 Q CA 1.194 57.032 55.803 0.058 0.000 0.904 33 Q CB -0.999 27.774 28.738 0.058 0.000 1.507 33 Q HN 0.252 8.614 8.270 0.153 0.000 0.495 34 G N 4.022 112.765 108.800 -0.095 0.000 2.330 34 G HA2 -0.268 3.487 3.960 -0.342 0.000 0.125 34 G HA3 -0.268 3.605 3.960 -0.144 0.000 0.125 34 G C -1.622 173.030 174.900 -0.414 0.000 1.060 34 G CA -0.568 44.382 45.100 -0.251 0.000 0.743 34 G HN 0.005 8.236 8.290 -0.098 0.000 0.480 35 C N 0.105 119.132 119.300 -0.454 0.000 2.522 35 C HA 0.329 4.547 4.460 -0.403 0.000 0.344 35 C C -0.647 174.139 174.990 -0.340 0.000 1.104 35 C CA -0.821 57.994 59.018 -0.339 0.000 1.317 35 C CB -0.019 27.745 27.740 0.039 0.000 1.896 35 C HN -0.211 7.801 8.230 -0.362 0.000 0.443 36 F N 7.608 127.594 119.950 0.060 0.000 2.573 36 F HA 0.108 4.642 4.527 0.012 0.000 0.349 36 F C -0.747 175.046 175.800 -0.012 0.000 1.213 36 F CA -0.963 57.047 58.000 0.016 0.000 1.300 36 F CB -1.538 37.462 39.000 -0.001 0.000 1.661 36 F HN 0.474 8.492 8.300 -0.470 0.000 0.616 37 A N 1.214 124.077 122.820 0.071 0.000 2.515 37 A HA 0.423 4.679 4.320 -0.107 0.000 0.296 37 A C -2.537 174.939 177.584 -0.181 0.000 1.094 37 A CA -0.676 51.313 52.037 -0.079 0.000 0.718 37 A CB 3.055 22.050 19.000 -0.009 0.000 1.307 37 A HN -0.401 7.737 8.150 0.058 0.047 0.408 38 A N -1.065 121.524 122.820 -0.385 0.000 2.583 38 A HA 0.126 4.504 4.320 0.038 -0.035 0.292 38 A C -2.145 175.124 177.584 -0.525 0.000 1.045 38 A CA 0.124 52.031 52.037 -0.216 0.000 0.672 38 A CB 2.787 21.703 19.000 -0.139 0.000 1.283 38 A HN -0.085 7.668 8.150 -0.662 0.000 0.419 39 F N -1.028 118.900 119.950 -0.036 0.000 2.585 39 F HA 0.259 4.774 4.527 -0.019 0.000 0.319 39 F C 0.364 176.187 175.800 0.039 0.000 1.165 39 F CA -0.416 57.573 58.000 -0.019 0.000 0.949 39 F CB 3.287 42.258 39.000 -0.048 0.000 1.218 39 F HN -0.162 8.335 8.300 0.328 0.000 0.453 40 T N 2.683 117.344 114.554 0.178 0.000 2.653 40 T HA -0.374 4.113 4.350 0.229 0.000 0.268 40 T C -0.009 174.812 174.700 0.202 0.000 1.035 40 T CA 3.172 65.389 62.100 0.195 0.000 1.154 40 T CB 0.046 68.998 68.868 0.140 0.000 0.862 40 T HN 0.064 8.369 8.240 0.108 0.000 0.441 41 I N 0.437 121.073 120.570 0.111 0.000 2.441 41 I HA -0.037 4.151 4.170 0.030 0.000 0.287 41 I C 0.419 176.402 176.117 -0.222 0.000 1.049 41 I CA -1.015 60.285 61.300 0.000 0.000 1.381 41 I CB 0.605 38.615 38.000 0.018 0.000 1.409 41 I HN -0.622 7.671 8.210 0.143 0.003 0.523 42 Q N 7.022 126.562 119.800 -0.433 0.000 2.135 42 Q HA -0.472 3.042 4.340 -1.378 0.000 0.204 42 Q C 1.731 177.516 176.000 -0.359 0.000 0.981 42 Q CA 3.897 59.259 55.803 -0.736 0.000 0.856 42 Q CB 0.048 28.483 28.738 -0.506 0.000 0.902 42 Q HN 0.572 8.695 8.270 -0.246 0.000 0.425 43 Q N -0.977 118.701 119.800 -0.203 0.000 1.993 43 Q HA -0.185 4.075 4.340 -0.134 0.000 0.202 43 Q C 2.277 178.176 176.000 -0.169 0.000 0.984 43 Q CA 3.197 58.916 55.803 -0.141 0.000 0.837 43 Q CB -0.808 27.881 28.738 -0.081 0.000 0.902 43 Q HN 0.209 8.366 8.270 -0.164 0.015 0.423 44 N N -2.014 116.599 118.700 -0.146 0.000 2.417 44 N HA -0.319 4.314 4.740 -0.178 0.000 0.187 44 N C 2.038 177.172 175.510 -0.626 0.000 1.027 44 N CA 2.717 55.645 53.050 -0.205 0.000 0.891 44 N CB -0.625 37.885 38.487 0.039 0.000 0.956 44 N HN 0.283 8.607 8.380 -0.093 0.000 0.442 45 L N -0.801 120.152 121.223 -0.449 0.000 2.307 45 L HA 0.010 3.721 4.340 -1.048 0.000 0.211 45 L C 0.708 177.469 176.870 -0.181 0.000 1.099 45 L CA 1.952 56.517 54.840 -0.458 0.000 0.816 45 L CB 0.121 42.081 42.059 -0.165 0.000 0.952 45 L HN -0.684 7.175 8.230 -0.292 0.196 0.455 46 I N -0.215 120.262 120.570 -0.155 0.000 2.090 46 I HA -0.511 3.656 4.170 -0.005 0.000 0.236 46 I C 2.020 178.136 176.117 -0.003 0.000 1.064 46 I CA 4.307 65.576 61.300 -0.051 0.000 1.324 46 I CB -0.009 37.941 38.000 -0.084 0.000 1.044 46 I HN 0.078 8.030 8.210 -0.207 0.133 0.399 47 L N -2.989 118.183 121.223 -0.085 0.000 2.051 47 L HA -0.477 3.847 4.340 -0.027 0.000 0.214 47 L C 1.824 178.670 176.870 -0.040 0.000 1.076 47 L CA 2.482 57.285 54.840 -0.062 0.000 0.758 47 L CB -2.709 39.297 42.059 -0.089 0.000 0.890 47 L HN -0.471 7.680 8.230 -0.131 0.000 0.433 48 H N -0.071 118.850 119.070 -0.247 0.000 2.362 48 H HA -0.476 4.019 4.556 -0.102 0.000 0.294 48 H C 2.152 177.496 175.328 0.026 0.000 1.113 48 H CA 3.903 59.846 56.048 -0.174 0.000 1.253 48 H CB -0.125 29.398 29.762 -0.398 0.000 1.363 48 H HN -0.472 7.637 8.280 -0.274 0.007 0.494 49 Y N -2.821 117.442 120.300 -0.062 0.000 2.373 49 Y HA -0.139 4.451 4.550 0.067 0.000 0.293 49 Y C 2.646 178.552 175.900 0.009 0.000 1.129 49 Y CA 3.684 61.788 58.100 0.006 0.000 1.226 49 Y CB -0.015 38.470 38.460 0.043 0.000 1.000 49 Y HN -0.166 8.225 8.280 0.357 0.104 0.549 50 Q N -1.311 118.551 119.800 0.104 0.000 2.424 50 Q HA -0.086 4.292 4.340 0.068 0.003 0.204 50 Q C 1.917 177.911 176.000 -0.009 0.000 0.933 50 Q CA 2.010 57.841 55.803 0.046 0.000 0.929 50 Q CB 0.118 28.871 28.738 0.025 0.000 1.037 50 Q HN 0.352 8.515 8.270 0.094 0.163 0.511 51 A N -0.133 122.657 122.820 -0.050 0.000 2.115 51 A HA 0.069 4.360 4.320 -0.049 0.000 0.211 51 A C 0.687 178.190 177.584 -0.135 0.000 1.169 51 A CA 2.246 54.241 52.037 -0.070 0.000 0.787 51 A CB 0.198 19.172 19.000 -0.043 0.000 0.858 51 A HN 0.417 8.284 8.150 -0.061 0.246 0.474 52 V N -2.602 117.170 119.914 -0.237 0.000 2.599 52 V HA -0.029 3.894 4.120 -0.329 0.000 0.237 52 V C 0.522 176.325 176.094 -0.484 0.000 1.081 52 V CA 1.607 63.650 62.300 -0.428 0.000 1.107 52 V CB 0.939 32.328 31.823 -0.723 0.000 0.808 52 V HN -0.412 7.647 8.190 -0.218 0.000 0.486 53 H N -1.558 117.376 119.070 -0.227 0.000 2.505 53 H HA 0.150 4.612 4.556 -0.156 0.000 0.286 53 H C -0.770 174.525 175.328 -0.054 0.000 1.072 53 H CA -1.214 54.745 56.048 -0.149 0.000 1.141 53 H CB 0.543 30.201 29.762 -0.173 0.000 1.550 53 H HN -0.692 7.600 8.280 0.021 0.000 0.547 54 K N -1.738 118.688 120.400 0.043 0.000 3.415 54 K HA -0.336 4.136 4.320 0.023 -0.139 0.271 54 K C -0.463 176.179 176.600 0.069 0.000 0.876 54 K CA 1.031 57.339 56.287 0.035 0.000 0.670 54 K CB -2.273 30.229 32.500 0.004 0.000 1.510 54 K HN 0.032 8.193 8.250 -0.017 0.079 0.455 55 S N -3.471 112.302 115.700 0.120 0.000 2.671 55 S HA 0.143 4.648 4.470 0.059 0.000 0.277 55 S C -2.404 172.256 174.600 0.100 0.000 1.165 55 S CA -1.837 56.427 58.200 0.107 0.000 0.822 55 S CB 3.131 66.415 63.200 0.141 0.000 1.150 55 S HN 0.107 8.375 8.310 0.159 0.138 0.479 56 D N -0.054 120.353 120.400 0.012 0.000 2.198 56 D HA 0.196 4.809 4.640 -0.044 0.000 0.247 56 D C -0.115 176.054 176.300 -0.219 0.000 1.010 56 D CA -0.507 53.450 54.000 -0.072 0.000 0.880 56 D CB 2.000 42.756 40.800 -0.074 0.000 1.209 56 D HN -0.059 8.312 8.370 0.002 0.000 0.451 57 L N 1.423 122.416 121.223 -0.384 0.000 2.536 57 L HA -0.065 3.676 4.340 -0.998 0.000 0.294 57 L C -0.711 175.930 176.870 -0.382 0.000 1.257 57 L CA 0.405 54.896 54.840 -0.581 0.000 0.850 57 L CB -1.040 40.746 42.059 -0.455 0.000 1.105 57 L HN 0.158 8.208 8.230 -0.299 0.000 0.517 58 P HA -0.013 4.185 4.420 -0.370 0.000 0.288 58 P C -1.633 175.381 177.300 -0.477 0.000 1.291 58 P CA -0.540 62.285 63.100 -0.459 0.000 0.766 58 P CB 0.841 32.172 31.700 -0.615 0.000 1.242 59 A N -1.356 121.087 122.820 -0.628 0.000 2.340 59 A HA 0.207 4.352 4.320 -0.292 0.000 0.297 59 A C -1.113 176.144 177.584 -0.545 0.000 1.195 59 A CA -0.163 51.612 52.037 -0.435 0.000 0.769 59 A CB 0.757 19.606 19.000 -0.250 0.000 1.163 59 A HN 0.059 7.760 8.150 -0.748 0.000 0.472 60 F N 3.443 123.371 119.950 -0.037 0.000 2.841 60 F HA 0.282 4.793 4.527 -0.026 0.000 0.358 60 F C -0.010 175.779 175.800 -0.018 0.000 1.261 60 F CA -0.234 57.750 58.000 -0.027 0.000 1.233 60 F CB 0.449 39.432 39.000 -0.028 0.000 1.008 60 F HN 0.380 8.646 8.300 -0.057 0.000 0.507 61 S N -0.303 115.460 115.700 0.104 0.000 2.661 61 S HA 0.716 5.231 4.470 0.075 0.000 0.268 61 S C -1.743 172.873 174.600 0.027 0.000 1.162 61 S CA -0.704 57.536 58.200 0.067 0.000 0.817 61 S CB 2.925 66.161 63.200 0.061 0.000 1.141 61 S HN -0.185 8.088 8.310 0.039 0.060 0.477 62 A N 0.279 123.112 122.820 0.022 0.000 2.483 62 A HA 0.360 4.681 4.320 0.001 0.000 0.286 62 A C -1.772 175.816 177.584 0.007 0.000 1.207 62 A CA -0.540 51.502 52.037 0.009 0.000 0.764 62 A CB 1.590 20.596 19.000 0.010 0.000 1.341 62 A HN 0.263 8.429 8.150 0.027 0.000 0.428 63 E N 0.628 120.830 120.200 0.002 0.000 2.026 63 E HA -0.197 4.153 4.350 0.001 0.000 0.249 63 E C -1.307 175.297 176.600 0.006 0.000 1.273 63 E CA 0.513 56.914 56.400 0.002 0.000 0.991 63 E CB -1.759 27.941 29.700 -0.001 0.000 1.076 63 E HN 0.115 8.475 8.360 0.000 0.000 0.438 64 V N 3.561 123.480 119.914 0.009 0.000 2.808 64 V HA 0.169 4.294 4.120 0.009 0.000 0.308 64 V C -0.657 175.444 176.094 0.012 0.000 1.099 64 V CA 0.142 62.448 62.300 0.011 0.000 0.920 64 V CB 3.159 34.990 31.823 0.013 0.000 1.014 64 V HN 0.057 8.240 8.190 0.009 0.012 0.425 65 E N 6.146 126.352 120.200 0.011 0.000 3.646 65 E HA 0.101 4.460 4.350 0.016 0.000 0.211 65 E C -1.556 175.052 176.600 0.013 0.000 1.034 65 E CA -0.064 56.344 56.400 0.013 0.000 1.341 65 E CB 0.169 29.876 29.700 0.011 0.000 1.202 65 E HN 0.413 8.779 8.360 0.010 0.000 0.447 66 E N -1.115 119.093 120.200 0.013 0.000 2.299 66 E HA 0.174 4.531 4.350 0.012 0.000 0.260 66 E C -0.539 176.069 176.600 0.014 0.000 0.944 66 E CA -0.604 55.803 56.400 0.012 0.000 0.815 66 E CB 1.960 31.666 29.700 0.010 0.000 1.252 66 E HN -0.394 7.975 8.360 0.014 0.000 0.418 67 E N -0.307 119.900 120.200 0.012 0.000 2.182 67 E HA 0.128 4.487 4.350 0.015 0.000 0.195 67 E C -0.326 176.280 176.600 0.009 0.000 0.933 67 E CA 0.576 56.984 56.400 0.012 0.000 0.940 67 E CB -0.024 29.683 29.700 0.012 0.000 0.945 67 E HN 0.345 8.712 8.360 0.011 0.000 0.477 68 S N -0.563 115.141 115.700 0.007 0.000 3.425 68 S HA -0.252 4.220 4.470 0.004 0.000 0.377 68 S C -0.445 174.157 174.600 0.004 0.000 0.989 68 S CA 0.342 58.545 58.200 0.005 0.000 1.183 68 S CB -0.665 62.538 63.200 0.005 0.000 0.908 68 S HN -0.110 8.204 8.310 0.007 0.000 0.472 69 G N -0.925 107.877 108.800 0.004 0.000 2.537 69 G HA2 0.137 4.098 3.960 0.001 0.000 0.273 69 G HA3 0.137 4.099 3.960 0.003 0.000 0.273 69 G C -1.869 173.031 174.900 -0.000 0.000 1.189 69 G CA -1.360 43.742 45.100 0.002 0.000 0.881 69 G HN -0.527 7.751 8.290 0.005 0.015 0.535 70 P HA -0.026 4.392 4.420 -0.003 0.000 0.264 70 P C -0.900 176.398 177.300 -0.004 0.000 1.537 70 P CA -0.340 62.758 63.100 -0.004 0.000 1.189 70 P CB -1.031 30.665 31.700 -0.006 0.000 1.687 71 S N 2.871 118.570 115.700 -0.002 0.000 2.563 71 S HA -0.148 4.321 4.470 -0.001 0.000 0.269 71 S C 0.520 175.118 174.600 -0.004 0.000 1.364 71 S CA -0.044 58.155 58.200 -0.002 0.000 1.010 71 S CB 0.799 63.999 63.200 -0.001 0.000 0.877 71 S HN -0.300 8.009 8.310 -0.002 0.000 0.549 72 S N 1.533 117.230 115.700 -0.004 0.000 2.561 72 S HA -0.159 4.306 4.470 -0.007 0.000 0.294 72 S C 0.052 174.649 174.600 -0.005 0.000 1.294 72 S CA 1.670 59.867 58.200 -0.005 0.000 1.055 72 S CB 0.157 63.353 63.200 -0.005 0.000 0.819 72 S HN 0.086 8.394 8.310 -0.003 0.000 0.503 73 G N 0.000 108.796 108.800 -0.006 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 73 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 73 G HN 0.000 8.286 8.290 -0.007 0.000 0.925