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 1wiz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPE PTNSSVEVSP DIYQQVRDEL KRASVSQAVF ARVAFNRTQG DATA SEQUENCE LLSEILRKEE DPRTASQSLL VNLRAMQNFL NLPEVERDRI YQDERSGPSS DATA SEQUENCE G 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 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.126 115.826 115.700 -0.001 0.000 3.799 2 S HA -0.132 4.338 4.470 -0.001 0.000 0.726 2 S C -0.197 174.403 174.600 -0.001 0.000 1.480 2 S CA 1.564 59.763 58.200 -0.001 0.000 1.488 2 S CB 0.079 63.278 63.200 -0.001 0.000 0.408 2 S HN 1.191 9.501 8.310 -0.001 0.000 0.868 3 S N -0.164 115.535 115.700 -0.001 0.000 3.349 3 S HA -0.179 4.290 4.470 -0.001 0.000 0.854 3 S C -1.719 172.881 174.600 -0.001 0.000 1.140 3 S CA 0.596 58.795 58.200 -0.001 0.000 1.044 3 S CB 0.064 63.263 63.200 -0.001 0.000 0.716 3 S HN 0.447 8.757 8.310 -0.001 0.000 0.271 4 G N 3.111 111.910 108.800 -0.001 0.000 2.400 4 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.199 4 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.199 4 G C -1.934 172.965 174.900 -0.002 0.000 1.383 4 G CA -0.392 44.707 45.100 -0.001 0.000 1.117 4 G HN -0.070 8.219 8.290 -0.001 0.000 0.621 5 S N 2.758 118.457 115.700 -0.002 0.000 2.583 5 S HA 0.219 4.688 4.470 -0.002 0.000 0.294 5 S C -0.942 173.657 174.600 -0.002 0.000 1.121 5 S CA -0.079 58.119 58.200 -0.002 0.000 0.910 5 S CB 0.782 63.980 63.200 -0.002 0.000 1.102 5 S HN 0.180 8.489 8.310 -0.002 0.000 0.451 6 S N 3.798 119.497 115.700 -0.002 0.000 2.615 6 S HA 0.536 5.004 4.470 -0.003 0.000 0.269 6 S C -1.471 173.128 174.600 -0.003 0.000 1.161 6 S CA -0.381 57.818 58.200 -0.002 0.000 0.817 6 S CB 2.309 65.507 63.200 -0.002 0.000 1.131 6 S HN 0.123 8.432 8.310 -0.002 0.000 0.467 7 G N 0.287 109.085 108.800 -0.003 0.000 2.609 7 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.082 7 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.082 7 G C -2.019 172.879 174.900 -0.003 0.000 1.075 7 G CA -0.012 45.087 45.100 -0.003 0.000 1.172 7 G HN 0.036 8.324 8.290 -0.003 0.000 0.532 8 K N 0.082 120.479 120.400 -0.004 0.000 6.402 8 K HA -0.069 4.248 4.320 -0.005 0.000 0.650 8 K C -2.245 174.352 176.600 -0.004 0.000 1.670 8 K CA -0.156 56.129 56.287 -0.004 0.000 1.619 8 K CB -0.585 31.912 32.500 -0.004 0.000 1.825 8 K HN -0.100 8.148 8.250 -0.004 0.000 0.338 9 P HA 0.180 4.598 4.420 -0.004 0.000 0.307 9 P C -1.062 176.235 177.300 -0.004 0.000 1.306 9 P CA -0.385 62.712 63.100 -0.004 0.000 0.742 9 P CB 0.882 32.579 31.700 -0.004 0.000 1.349 10 E N -1.889 118.308 120.200 -0.004 0.000 2.321 10 E HA 0.294 4.641 4.350 -0.004 0.000 0.278 10 E C -2.236 174.361 176.600 -0.004 0.000 0.902 10 E CA -1.569 54.829 56.400 -0.004 0.000 0.758 10 E CB 1.288 30.986 29.700 -0.003 0.000 1.213 10 E HN 0.380 8.738 8.360 -0.004 0.000 0.426 11 P HA 0.483 4.901 4.420 -0.004 0.000 0.274 11 P C -1.593 175.705 177.300 -0.002 0.000 1.256 11 P CA -0.562 62.536 63.100 -0.003 0.000 0.795 11 P CB 0.787 32.484 31.700 -0.003 0.000 1.038 12 T N 0.503 115.056 114.554 -0.002 0.000 3.755 12 T HA 0.255 4.605 4.350 -0.000 0.000 0.327 12 T C -1.349 173.351 174.700 -0.000 0.000 0.801 12 T CA 0.020 62.119 62.100 -0.001 0.000 1.026 12 T CB 0.249 69.116 68.868 -0.001 0.000 1.040 12 T HN 0.150 8.389 8.240 -0.002 0.000 0.470 13 N N 3.142 121.842 118.700 0.001 0.000 2.509 13 N HA 0.737 5.477 4.740 0.000 0.000 0.280 13 N C -1.992 173.519 175.510 0.002 0.000 1.306 13 N CA -0.773 52.278 53.050 0.001 0.000 0.782 13 N CB 1.798 40.287 38.487 0.002 0.000 1.493 13 N HN 0.021 8.402 8.380 0.001 0.000 0.498 14 S N 0.182 115.883 115.700 0.001 0.000 2.649 14 S HA 0.193 4.664 4.470 0.002 0.000 0.274 14 S C -1.452 173.149 174.600 0.001 0.000 1.176 14 S CA 0.190 58.391 58.200 0.001 0.000 0.988 14 S CB 0.846 64.046 63.200 0.001 0.000 1.071 14 S HN 0.133 8.443 8.310 0.001 0.000 0.478 15 S N 3.238 118.939 115.700 0.001 0.000 3.242 15 S HA -0.196 4.273 4.470 -0.000 0.000 0.357 15 S C -0.109 174.490 174.600 -0.002 0.000 0.897 15 S CA 0.757 58.957 58.200 -0.001 0.000 1.349 15 S CB -0.577 62.622 63.200 -0.002 0.000 0.981 15 S HN 0.057 8.368 8.310 0.002 0.000 0.558 16 V N -1.034 118.879 119.914 -0.001 0.000 3.441 16 V HA 0.090 4.208 4.120 -0.002 0.000 0.300 16 V C -0.063 176.027 176.094 -0.007 0.000 1.091 16 V CA -0.429 61.870 62.300 -0.002 0.000 1.099 16 V CB 0.735 32.559 31.823 0.001 0.000 1.138 16 V HN -0.341 7.850 8.190 0.001 0.000 0.471 17 E N 0.594 120.789 120.200 -0.008 0.000 2.312 17 E HA 0.029 4.371 4.350 -0.013 0.000 0.259 17 E C -1.172 175.416 176.600 -0.020 0.000 1.122 17 E CA -0.551 55.841 56.400 -0.013 0.000 0.922 17 E CB 0.819 30.512 29.700 -0.011 0.000 1.109 17 E HN -0.039 8.317 8.360 -0.006 0.000 0.442 18 V N -0.239 119.658 119.914 -0.029 0.000 2.789 18 V HA 0.143 4.410 4.120 -0.044 -0.173 0.311 18 V C -0.700 175.363 176.094 -0.051 0.000 1.073 18 V CA -1.292 60.980 62.300 -0.048 0.000 0.921 18 V CB 2.840 34.623 31.823 -0.067 0.000 1.009 18 V HN 0.241 8.415 8.190 -0.026 0.000 0.426 19 S N 4.612 120.274 115.700 -0.064 0.000 2.646 19 S HA 0.396 4.846 4.470 -0.034 0.000 0.276 19 S C -0.802 173.746 174.600 -0.087 0.000 1.222 19 S CA -2.512 55.655 58.200 -0.055 0.000 1.014 19 S CB 1.011 64.188 63.200 -0.039 0.000 0.991 19 S HN 0.143 8.591 8.310 -0.071 -0.181 0.533 20 P HA 0.081 4.501 4.420 -0.001 0.000 0.227 20 P C -0.409 176.916 177.300 0.041 0.000 1.161 20 P CA 1.556 64.663 63.100 0.011 0.000 0.788 20 P CB 0.200 31.931 31.700 0.052 0.000 0.822 21 D N -3.071 117.335 120.400 0.009 0.000 2.336 21 D HA 0.032 4.768 4.640 0.161 0.000 0.228 21 D C 0.626 176.905 176.300 -0.034 0.000 1.120 21 D CA -0.481 53.550 54.000 0.053 0.000 0.839 21 D CB -1.445 39.381 40.800 0.043 0.000 0.932 21 D HN 0.251 8.589 8.370 -0.009 0.026 0.509 22 I N 1.277 121.716 120.570 -0.218 0.000 2.236 22 I HA -0.519 3.578 4.170 -0.123 0.000 0.249 22 I C 0.245 176.232 176.117 -0.216 0.000 1.102 22 I CA 3.373 64.510 61.300 -0.271 0.000 1.365 22 I CB 0.033 37.787 38.000 -0.411 0.000 1.051 22 I HN -0.654 7.208 8.210 -0.270 0.187 0.420 23 Y N -2.579 117.726 120.300 0.009 0.000 2.070 23 Y HA -0.507 4.041 4.550 -0.003 0.000 0.279 23 Y C 2.019 177.911 175.900 -0.014 0.000 1.134 23 Y CA 4.396 62.493 58.100 -0.004 0.000 1.113 23 Y CB -1.452 37.004 38.460 -0.008 0.000 0.981 23 Y HN -0.336 7.542 8.280 -0.662 0.005 0.487 24 Q N -1.335 118.572 119.800 0.179 0.000 2.197 24 Q HA -0.512 3.871 4.340 0.072 0.000 0.207 24 Q C 2.287 178.311 176.000 0.039 0.000 0.984 24 Q CA 3.698 59.552 55.803 0.085 0.000 0.869 24 Q CB -0.514 28.269 28.738 0.075 0.000 0.906 24 Q HN 0.286 8.704 8.270 0.247 0.000 0.426 25 Q N -0.243 119.578 119.800 0.034 0.000 2.002 25 Q HA -0.380 3.977 4.340 0.028 0.000 0.204 25 Q C 2.428 178.438 176.000 0.016 0.000 0.988 25 Q CA 3.335 59.156 55.803 0.029 0.000 0.843 25 Q CB 0.002 28.761 28.738 0.034 0.000 0.908 25 Q HN 0.275 8.466 8.270 0.034 0.099 0.420 26 V N 0.142 120.050 119.914 -0.009 0.000 2.219 26 V HA -0.549 3.462 4.120 -0.183 0.000 0.248 26 V C 2.006 177.955 176.094 -0.243 0.000 1.053 26 V CA 4.131 66.318 62.300 -0.189 0.000 1.009 26 V CB -0.940 30.757 31.823 -0.210 0.000 0.636 26 V HN -0.077 8.120 8.190 0.013 0.000 0.445 27 R N -0.953 119.468 120.500 -0.131 0.000 2.133 27 R HA -0.500 3.756 4.340 -0.141 0.000 0.245 27 R C 2.322 178.572 176.300 -0.083 0.000 1.137 27 R CA 3.958 59.997 56.100 -0.101 0.000 0.947 27 R CB -0.624 29.654 30.300 -0.036 0.000 0.865 27 R HN -0.169 8.063 8.270 -0.064 0.000 0.437 28 D N -1.687 118.688 120.400 -0.043 0.000 2.097 28 D HA -0.226 4.402 4.640 -0.020 0.000 0.195 28 D C 2.400 178.691 176.300 -0.016 0.000 0.989 28 D CA 3.178 57.166 54.000 -0.019 0.000 0.827 28 D CB -0.081 40.721 40.800 0.004 0.000 0.966 28 D HN -0.005 8.239 8.370 -0.026 0.110 0.456 29 E N 0.146 120.342 120.200 -0.006 0.000 2.070 29 E HA -0.326 4.080 4.350 0.094 0.000 0.197 29 E C 2.491 179.090 176.600 -0.001 0.000 1.004 29 E CA 2.846 59.285 56.400 0.065 0.000 0.805 29 E CB -0.289 29.538 29.700 0.211 0.000 0.744 29 E HN 0.220 8.373 8.360 -0.016 0.197 0.451 30 L N -1.302 119.841 121.223 -0.135 0.000 2.017 30 L HA -0.400 3.816 4.340 -0.208 0.000 0.208 30 L C 2.323 179.129 176.870 -0.107 0.000 1.073 30 L CA 3.052 57.787 54.840 -0.174 0.000 0.745 30 L CB -0.415 41.505 42.059 -0.231 0.000 0.894 30 L HN 0.591 8.586 8.230 -0.213 0.108 0.432 31 K N -3.336 117.020 120.400 -0.073 0.000 2.442 31 K HA -0.257 4.035 4.320 -0.047 0.000 0.198 31 K C 1.336 177.922 176.600 -0.023 0.000 1.042 31 K CA 2.288 58.549 56.287 -0.044 0.000 0.958 31 K CB -0.285 32.195 32.500 -0.033 0.000 0.766 31 K HN 0.074 8.214 8.250 -0.078 0.064 0.474 32 R N -1.871 118.621 120.500 -0.013 0.000 2.074 32 R HA -0.068 4.281 4.340 0.015 0.000 0.218 32 R C 1.600 177.916 176.300 0.027 0.000 1.137 32 R CA 1.620 57.732 56.100 0.019 0.000 0.998 32 R CB 1.159 31.488 30.300 0.049 0.000 0.895 32 R HN -0.437 7.676 8.270 -0.021 0.144 0.442 33 A N -2.652 120.174 122.820 0.009 0.000 2.251 33 A HA 0.030 4.405 4.320 0.093 0.000 0.209 33 A C -0.826 176.715 177.584 -0.071 0.000 1.187 33 A CA -0.357 51.681 52.037 0.001 0.000 0.823 33 A CB 0.650 19.592 19.000 -0.097 0.000 0.846 33 A HN 0.279 8.312 8.150 -0.015 0.108 0.486 34 S N -1.941 113.713 115.700 -0.077 0.000 3.614 34 S HA -0.362 4.134 4.470 -0.063 -0.064 0.360 34 S C -0.919 173.626 174.600 -0.092 0.000 1.023 34 S CA 1.153 59.314 58.200 -0.065 0.000 1.114 34 S CB -1.862 61.322 63.200 -0.025 0.000 0.907 34 S HN 0.128 8.347 8.310 -0.066 0.052 0.470 35 V N -3.788 116.023 119.914 -0.173 0.000 3.302 35 V HA 0.279 4.338 4.120 -0.102 0.000 0.316 35 V C -1.563 174.469 176.094 -0.103 0.000 1.111 35 V CA -2.116 60.081 62.300 -0.172 0.000 1.029 35 V CB 1.990 33.580 31.823 -0.389 0.000 1.170 35 V HN -0.753 7.305 8.190 -0.223 -0.001 0.452 36 S N -0.215 115.454 115.700 -0.052 0.000 2.489 36 S HA 0.255 4.701 4.470 -0.039 0.000 0.291 36 S C 0.554 175.160 174.600 0.009 0.000 1.151 36 S CA -1.446 56.740 58.200 -0.024 0.000 1.082 36 S CB 1.294 64.488 63.200 -0.010 0.000 1.019 36 S HN 0.012 8.300 8.310 -0.036 0.000 0.492 37 Q N 6.643 126.440 119.800 -0.005 0.000 2.268 37 Q HA -0.484 3.856 4.340 -0.000 0.000 0.213 37 Q C 1.006 177.052 176.000 0.077 0.000 0.995 37 Q CA 3.834 59.652 55.803 0.026 0.000 0.901 37 Q CB -0.232 28.512 28.738 0.011 0.000 0.921 37 Q HN 0.882 9.136 8.270 -0.026 0.000 0.421 38 A N -0.414 122.426 122.820 0.033 0.000 1.832 38 A HA -0.265 4.047 4.320 -0.014 0.000 0.214 38 A C 1.643 179.226 177.584 -0.001 0.000 1.200 38 A CA 3.344 55.383 52.037 0.004 0.000 0.610 38 A CB -1.226 17.771 19.000 -0.005 0.000 0.842 38 A HN 0.182 8.315 8.150 0.018 0.028 0.444 39 V N -0.286 119.643 119.914 0.026 0.000 2.250 39 V HA -0.488 3.635 4.120 0.005 0.000 0.250 39 V C 2.052 178.186 176.094 0.067 0.000 1.060 39 V CA 2.827 65.152 62.300 0.042 0.000 1.030 39 V CB -0.666 31.197 31.823 0.068 0.000 0.643 39 V HN -0.176 8.028 8.190 0.024 0.000 0.445 40 F N 0.882 120.820 119.950 -0.021 0.000 2.010 40 F HA -0.540 4.137 4.527 0.249 0.000 0.296 40 F C 0.964 176.653 175.800 -0.184 0.000 1.146 40 F CA 3.533 61.560 58.000 0.046 0.000 1.181 40 F CB -0.164 38.888 39.000 0.087 0.000 0.965 40 F HN -0.101 8.342 8.300 0.240 0.000 0.480 41 A N -2.030 120.900 122.820 0.184 0.000 1.971 41 A HA -0.512 3.498 4.320 -0.516 0.000 0.222 41 A C 2.144 179.255 177.584 -0.788 0.000 1.182 41 A CA 3.177 54.954 52.037 -0.433 0.000 0.649 41 A CB -0.958 17.878 19.000 -0.272 0.000 0.818 41 A HN 0.449 8.703 8.150 0.368 0.117 0.458 42 R N -1.663 118.587 120.500 -0.417 0.000 2.075 42 R HA -0.175 4.104 4.340 -0.377 -0.165 0.232 42 R C 2.324 178.370 176.300 -0.423 0.000 1.126 42 R CA 2.194 58.079 56.100 -0.358 0.000 0.963 42 R CB -0.040 30.143 30.300 -0.195 0.000 0.858 42 R HN 0.551 8.476 8.270 -0.236 0.203 0.435 43 V N -5.697 113.907 119.914 -0.517 0.000 3.633 43 V HA 0.110 3.926 4.120 -0.507 0.000 0.283 43 V C -0.214 175.081 176.094 -1.333 0.000 1.305 43 V CA 0.866 62.727 62.300 -0.731 0.000 1.153 43 V CB -0.302 31.164 31.823 -0.594 0.000 0.950 43 V HN -0.133 7.694 8.190 -0.440 0.100 0.432 44 A N -0.176 122.022 122.820 -1.038 0.000 1.944 44 A HA 0.037 3.685 4.320 -1.120 0.000 0.209 44 A C -0.832 176.720 177.584 -0.054 0.000 1.328 44 A CA 1.839 53.443 52.037 -0.722 0.000 0.693 44 A CB 2.020 20.809 19.000 -0.352 0.000 0.994 44 A HN -0.064 7.432 8.150 -0.839 0.151 0.485 45 F N -9.231 110.600 119.950 -0.198 0.000 2.875 45 F HA 0.233 4.698 4.527 -0.103 0.000 0.334 45 F C -1.425 174.329 175.800 -0.076 0.000 1.228 45 F CA -2.532 55.410 58.000 -0.097 0.000 1.094 45 F CB 0.603 39.586 39.000 -0.029 0.000 1.239 45 F HN -0.247 7.329 8.300 -1.028 0.107 0.509 46 N N 1.000 119.504 118.700 -0.326 0.000 2.648 46 N HA -0.513 4.219 4.740 -0.268 -0.152 0.265 46 N C -1.337 174.036 175.510 -0.229 0.000 1.100 46 N CA 1.223 54.130 53.050 -0.238 0.000 0.715 46 N CB -0.766 37.660 38.487 -0.101 0.000 0.881 46 N HN -0.298 7.732 8.380 -0.438 0.087 0.548 47 R N -0.671 119.569 120.500 -0.433 0.000 2.947 47 R HA 0.404 4.685 4.340 -0.099 0.000 0.253 47 R C -1.167 175.011 176.300 -0.203 0.000 1.208 47 R CA -2.080 53.861 56.100 -0.265 0.000 1.012 47 R CB 3.288 33.449 30.300 -0.233 0.000 1.267 47 R HN -0.155 7.684 8.270 -0.632 0.052 0.473 48 T N -3.588 110.922 114.554 -0.072 0.000 2.849 48 T HA 0.246 4.559 4.350 -0.061 0.000 0.272 48 T C 0.497 175.200 174.700 0.004 0.000 1.046 48 T CA -1.319 60.759 62.100 -0.036 0.000 0.983 48 T CB 1.761 70.626 68.868 -0.006 0.000 1.721 48 T HN -0.069 8.169 8.240 -0.002 0.000 0.594 49 Q N -0.327 119.485 119.800 0.020 0.000 2.263 49 Q HA 0.009 4.382 4.340 0.054 0.000 0.196 49 Q C 2.146 178.178 176.000 0.052 0.000 0.965 49 Q CA 2.811 58.637 55.803 0.039 0.000 0.851 49 Q CB -0.188 28.562 28.738 0.021 0.000 0.948 49 Q HN 0.356 8.633 8.270 0.011 0.000 0.516 50 G N -0.286 108.537 108.800 0.038 0.000 2.626 50 G HA2 -0.281 3.697 3.960 0.031 0.000 0.224 50 G HA3 -0.281 3.697 3.960 0.031 0.000 0.224 50 G C 1.569 176.503 174.900 0.056 0.000 1.095 50 G CA 2.245 47.368 45.100 0.038 0.000 0.738 50 G HN 0.463 8.769 8.290 0.027 0.000 0.600 51 L N 0.779 122.050 121.223 0.080 0.000 2.056 51 L HA 0.096 4.708 4.340 0.089 -0.219 0.202 51 L C 1.408 178.368 176.870 0.150 0.000 1.086 51 L CA 1.868 56.776 54.840 0.114 0.000 0.758 51 L CB -0.357 41.788 42.059 0.143 0.000 0.912 51 L HN -0.834 7.408 8.230 0.077 0.034 0.446 52 L N -0.187 121.165 121.223 0.214 0.000 2.089 52 L HA -0.414 4.120 4.340 0.323 0.000 0.213 52 L C 2.157 179.116 176.870 0.148 0.000 1.079 52 L CA 2.885 57.884 54.840 0.265 0.000 0.758 52 L CB -0.708 41.550 42.059 0.333 0.000 0.891 52 L HN -0.563 7.794 8.230 0.211 0.000 0.433 53 S N -2.025 113.734 115.700 0.098 0.000 2.370 53 S HA -0.365 4.220 4.470 0.049 -0.086 0.226 53 S C 1.991 176.621 174.600 0.050 0.000 1.033 53 S CA 3.724 61.959 58.200 0.057 0.000 1.011 53 S CB -0.263 62.959 63.200 0.037 0.000 0.852 53 S HN 0.699 8.933 8.310 0.094 0.132 0.457 54 E N 1.051 121.285 120.200 0.056 0.000 2.204 54 E HA -0.220 4.143 4.350 0.023 0.000 0.194 54 E C 2.215 178.842 176.600 0.047 0.000 0.989 54 E CA 2.669 59.094 56.400 0.041 0.000 0.824 54 E CB -0.527 29.198 29.700 0.041 0.000 0.756 54 E HN -0.175 8.126 8.360 0.067 0.099 0.477 55 I N -1.401 119.219 120.570 0.084 0.000 2.761 55 I HA -0.275 3.955 4.170 0.100 0.000 0.261 55 I C 1.037 177.238 176.117 0.140 0.000 1.198 55 I CA 2.944 64.314 61.300 0.116 0.000 1.482 55 I CB -0.031 38.044 38.000 0.124 0.000 1.100 55 I HN -0.033 8.098 8.210 0.103 0.141 0.445 56 L N -2.699 118.578 121.223 0.090 0.000 2.554 56 L HA -0.030 4.384 4.340 0.123 0.000 0.225 56 L C 1.341 178.193 176.870 -0.031 0.000 1.104 56 L CA 1.679 56.556 54.840 0.061 0.000 0.866 56 L CB -0.165 41.930 42.059 0.060 0.000 1.047 56 L HN -0.504 7.600 8.230 0.076 0.172 0.468 57 R N -0.876 119.608 120.500 -0.028 0.000 2.087 57 R HA -0.081 4.227 4.340 -0.054 0.000 0.216 57 R C 1.347 177.596 176.300 -0.085 0.000 1.114 57 R CA 2.329 58.400 56.100 -0.049 0.000 1.002 57 R CB 0.704 30.991 30.300 -0.022 0.000 0.903 57 R HN -0.193 7.904 8.270 0.001 0.174 0.445 58 K N -2.752 117.605 120.400 -0.073 0.000 2.243 58 K HA -0.011 4.258 4.320 -0.085 0.000 0.201 58 K C -0.466 176.028 176.600 -0.178 0.000 1.051 58 K CA 0.669 56.904 56.287 -0.087 0.000 0.970 58 K CB 0.666 33.144 32.500 -0.036 0.000 0.755 58 K HN -0.033 8.078 8.250 -0.038 0.116 0.465 59 E N -3.681 116.370 120.200 -0.250 0.000 2.269 59 E HA -0.421 3.837 4.350 -0.530 -0.225 0.223 59 E C -1.599 174.826 176.600 -0.291 0.000 1.244 59 E CA 0.274 56.249 56.400 -0.709 0.000 0.713 59 E CB -1.939 26.974 29.700 -1.311 0.000 1.178 59 E HN -0.401 7.779 8.360 -0.138 0.097 0.370 60 E N -1.687 118.540 120.200 0.045 0.000 2.734 60 E HA -0.273 4.095 4.350 0.030 0.000 0.235 60 E C -0.193 176.543 176.600 0.228 0.000 1.107 60 E CA 1.122 57.581 56.400 0.098 0.000 0.951 60 E CB 0.112 29.861 29.700 0.082 0.000 0.955 60 E HN -0.065 8.334 8.360 0.064 0.000 0.515 61 D N 6.107 126.606 120.400 0.166 0.000 2.629 61 D HA -0.105 4.750 4.640 0.357 0.000 0.228 61 D C -0.213 176.165 176.300 0.130 0.000 1.127 61 D CA 0.049 54.169 54.000 0.199 0.000 0.855 61 D CB -0.127 40.733 40.800 0.099 0.000 1.180 61 D HN -0.185 8.230 8.370 0.074 0.000 0.484 62 P HA 0.047 4.476 4.420 0.014 0.000 0.242 62 P C -0.494 176.816 177.300 0.017 0.000 1.197 62 P CA 1.166 64.277 63.100 0.019 0.000 0.765 62 P CB 0.123 31.799 31.700 -0.040 0.000 0.936 63 R N -2.628 117.892 120.500 0.033 0.000 2.156 63 R HA 0.038 4.387 4.340 0.014 0.000 0.207 63 R C 0.673 176.985 176.300 0.019 0.000 1.040 63 R CA 1.658 57.771 56.100 0.022 0.000 1.013 63 R CB -0.078 30.237 30.300 0.025 0.000 0.931 63 R HN 0.175 8.393 8.270 0.053 0.084 0.465 64 T N -4.065 110.505 114.554 0.026 0.000 2.969 64 T HA 0.038 4.397 4.350 0.015 0.000 0.250 64 T C 0.133 174.845 174.700 0.020 0.000 1.021 64 T CA -0.550 61.562 62.100 0.020 0.000 1.003 64 T CB 1.207 70.087 68.868 0.020 0.000 1.040 64 T HN -0.670 7.492 8.240 0.038 0.100 0.492 65 A N 2.953 125.790 122.820 0.028 0.000 2.613 65 A HA -0.343 4.365 4.320 0.028 -0.372 0.230 65 A C -0.067 177.524 177.584 0.011 0.000 1.051 65 A CA 1.202 53.253 52.037 0.024 0.000 0.754 65 A CB 0.221 19.237 19.000 0.026 0.000 0.979 65 A HN 0.029 8.090 8.150 0.038 0.112 0.510 66 S N 0.821 116.526 115.700 0.009 0.000 2.610 66 S HA 0.186 4.659 4.470 0.006 0.000 0.273 66 S C 1.759 176.359 174.600 0.000 0.000 1.274 66 S CA -0.728 57.475 58.200 0.005 0.000 1.023 66 S CB 1.939 65.143 63.200 0.008 0.000 0.962 66 S HN 0.006 8.323 8.310 0.012 0.000 0.523 67 Q N 5.245 125.045 119.800 -0.000 0.000 2.182 67 Q HA -0.508 3.828 4.340 -0.006 0.000 0.213 67 Q C 1.674 177.672 176.000 -0.004 0.000 1.000 67 Q CA 3.853 59.655 55.803 -0.003 0.000 0.889 67 Q CB -1.180 27.558 28.738 0.001 0.000 0.932 67 Q HN 0.656 8.927 8.270 0.002 0.000 0.415 68 S N -0.234 115.466 115.700 0.001 0.000 2.359 68 S HA -0.272 4.204 4.470 0.008 0.000 0.222 68 S C 2.267 176.864 174.600 -0.006 0.000 1.038 68 S CA 3.071 61.274 58.200 0.005 0.000 1.051 68 S CB -0.937 62.270 63.200 0.012 0.000 0.944 68 S HN 0.104 8.417 8.310 0.004 -0.000 0.433 69 L N 1.053 122.269 121.223 -0.011 0.000 2.005 69 L HA -0.258 4.056 4.340 -0.043 0.000 0.207 69 L C 1.669 178.500 176.870 -0.065 0.000 1.072 69 L CA 2.643 57.463 54.840 -0.034 0.000 0.744 69 L CB -0.012 42.041 42.059 -0.010 0.000 0.895 69 L HN -0.410 7.752 8.230 -0.003 0.067 0.433 70 L N -0.865 120.333 121.223 -0.041 0.000 2.051 70 L HA -0.578 3.725 4.340 -0.061 0.000 0.214 70 L C 2.091 178.926 176.870 -0.059 0.000 1.076 70 L CA 3.666 58.477 54.840 -0.048 0.000 0.758 70 L CB -0.536 41.507 42.059 -0.026 0.000 0.890 70 L HN 0.641 8.737 8.230 -0.023 0.121 0.433 71 V N -1.152 118.737 119.914 -0.041 0.000 2.324 71 V HA -0.568 3.540 4.120 -0.020 0.000 0.250 71 V C 2.246 178.306 176.094 -0.056 0.000 1.060 71 V CA 4.631 66.913 62.300 -0.029 0.000 1.042 71 V CB -0.909 30.911 31.823 -0.005 0.000 0.650 71 V HN 0.937 8.985 8.190 -0.029 0.125 0.450 72 N N 0.173 118.798 118.700 -0.126 0.000 2.148 72 N HA -0.147 4.491 4.740 -0.170 0.000 0.186 72 N C 2.416 177.702 175.510 -0.374 0.000 1.031 72 N CA 2.944 55.801 53.050 -0.320 0.000 0.848 72 N CB -0.059 38.092 38.487 -0.561 0.000 1.005 72 N HN -0.240 7.954 8.380 -0.114 0.118 0.427 73 L N 0.342 121.398 121.223 -0.278 0.000 1.997 73 L HA -0.437 3.748 4.340 -0.259 0.000 0.216 73 L C 2.264 179.060 176.870 -0.122 0.000 1.074 73 L CA 3.947 58.661 54.840 -0.210 0.000 0.763 73 L CB -0.717 41.246 42.059 -0.160 0.000 0.890 73 L HN 0.558 8.543 8.230 -0.225 0.110 0.434 74 R N -2.616 117.835 120.500 -0.083 0.000 2.083 74 R HA -0.455 3.865 4.340 -0.034 0.000 0.237 74 R C 2.697 178.995 176.300 -0.003 0.000 1.137 74 R CA 3.425 59.504 56.100 -0.036 0.000 0.951 74 R CB -0.400 29.886 30.300 -0.023 0.000 0.851 74 R HN 0.641 8.743 8.270 -0.086 0.117 0.434 75 A N -0.547 122.273 122.820 -0.001 0.000 1.851 75 A HA -0.301 4.058 4.320 0.065 0.000 0.216 75 A C 2.265 179.926 177.584 0.127 0.000 1.195 75 A CA 2.837 54.915 52.037 0.067 0.000 0.622 75 A CB -0.779 18.289 19.000 0.114 0.000 0.831 75 A HN -0.560 7.493 8.150 -0.035 0.076 0.444 76 M N -0.655 119.015 119.600 0.117 0.000 2.163 76 M HA -0.647 4.071 4.480 0.396 0.000 0.258 76 M C 2.263 178.700 176.300 0.228 0.000 1.071 76 M CA 4.438 59.891 55.300 0.254 0.000 1.093 76 M CB -0.154 32.548 32.600 0.170 0.000 1.285 76 M HN 0.349 8.508 8.290 -0.035 0.110 0.420 77 Q N -2.610 117.254 119.800 0.105 0.000 2.248 77 Q HA -0.388 4.003 4.340 0.085 0.000 0.208 77 Q C 1.954 177.997 176.000 0.072 0.000 0.984 77 Q CA 3.191 59.035 55.803 0.069 0.000 0.875 77 Q CB -0.335 28.407 28.738 0.008 0.000 0.910 77 Q HN 0.127 8.421 8.270 0.040 0.000 0.433 78 N N -2.526 116.228 118.700 0.090 0.000 2.270 78 N HA -0.190 4.578 4.740 0.046 0.000 0.181 78 N C 1.251 176.832 175.510 0.118 0.000 1.016 78 N CA 2.292 55.390 53.050 0.080 0.000 0.870 78 N CB 0.226 38.758 38.487 0.075 0.000 0.979 78 N HN -0.239 8.033 8.380 0.096 0.166 0.431 79 F N 1.436 121.380 119.950 -0.009 0.000 2.270 79 F HA -0.091 4.392 4.527 -0.073 0.000 0.295 79 F C 1.701 177.488 175.800 -0.022 0.000 1.087 79 F CA 2.162 60.128 58.000 -0.056 0.000 1.365 79 F CB 0.588 39.511 39.000 -0.128 0.000 1.056 79 F HN -0.043 8.278 8.300 0.294 0.156 0.506 80 L N -2.017 119.168 121.223 -0.062 0.000 2.456 80 L HA -0.329 3.847 4.340 -0.274 0.000 0.224 80 L C 1.734 178.533 176.870 -0.119 0.000 1.148 80 L CA 2.166 56.940 54.840 -0.111 0.000 0.825 80 L CB -1.137 40.974 42.059 0.087 0.000 0.937 80 L HN 0.318 8.636 8.230 0.147 0.000 0.450 81 N N -2.474 116.172 118.700 -0.089 0.000 2.333 81 N HA -0.122 4.587 4.740 -0.052 0.000 0.178 81 N C 0.381 175.831 175.510 -0.099 0.000 1.018 81 N CA 0.925 53.936 53.050 -0.065 0.000 0.882 81 N CB 0.216 38.688 38.487 -0.026 0.000 0.984 81 N HN -0.605 7.560 8.380 -0.053 0.183 0.434 82 L N 0.742 121.873 121.223 -0.153 0.000 2.498 82 L HA -0.115 4.170 4.340 -0.092 0.000 0.293 82 L C -1.684 175.090 176.870 -0.159 0.000 1.271 82 L CA -0.353 54.392 54.840 -0.158 0.000 0.831 82 L CB -0.602 41.331 42.059 -0.211 0.000 1.091 82 L HN -0.647 7.353 8.230 -0.180 0.122 0.535 83 P HA 0.131 4.503 4.420 -0.080 0.000 0.276 83 P C 0.369 177.603 177.300 -0.111 0.000 1.235 83 P CA -0.641 62.404 63.100 -0.092 0.000 0.772 83 P CB 0.801 32.464 31.700 -0.062 0.000 0.871 84 E N 5.121 125.271 120.200 -0.082 0.000 2.147 84 E HA -0.490 3.810 4.350 -0.083 0.000 0.199 84 E C 1.811 178.380 176.600 -0.051 0.000 1.005 84 E CA 3.898 60.261 56.400 -0.061 0.000 0.810 84 E CB -0.154 29.533 29.700 -0.021 0.000 0.736 84 E HN 0.569 8.891 8.360 -0.064 0.000 0.460 85 V N -5.968 113.920 119.914 -0.043 0.000 2.392 85 V HA -0.323 3.788 4.120 -0.014 0.000 0.249 85 V C 1.758 177.822 176.094 -0.050 0.000 1.059 85 V CA 3.070 65.351 62.300 -0.031 0.000 1.051 85 V CB -0.418 31.390 31.823 -0.024 0.000 0.658 85 V HN -0.144 8.015 8.190 -0.042 0.006 0.455 86 E N 0.445 120.597 120.200 -0.080 0.000 2.016 86 E HA -0.212 4.097 4.350 -0.068 0.000 0.190 86 E C 2.498 178.996 176.600 -0.170 0.000 0.985 86 E CA 2.780 59.121 56.400 -0.099 0.000 0.802 86 E CB -0.536 29.107 29.700 -0.095 0.000 0.762 86 E HN 0.074 8.259 8.360 -0.085 0.124 0.448 87 R N -1.610 118.721 120.500 -0.282 0.000 2.119 87 R HA -0.448 3.497 4.340 -0.659 0.000 0.246 87 R C 2.512 178.514 176.300 -0.497 0.000 1.146 87 R CA 3.800 59.553 56.100 -0.578 0.000 0.962 87 R CB -0.552 29.421 30.300 -0.545 0.000 0.863 87 R HN 0.127 8.240 8.270 -0.260 0.000 0.442 88 D N -2.068 118.276 120.400 -0.093 0.000 2.104 88 D HA -0.243 4.586 4.640 0.315 0.000 0.194 88 D C 2.321 178.666 176.300 0.076 0.000 0.994 88 D CA 3.459 57.522 54.000 0.105 0.000 0.830 88 D CB -0.426 40.417 40.800 0.072 0.000 0.959 88 D HN 0.208 8.530 8.370 -0.080 -0.000 0.452 89 R N -0.313 120.182 120.500 -0.009 0.000 2.057 89 R HA -0.169 4.193 4.340 0.036 0.000 0.229 89 R C 2.495 178.791 176.300 -0.007 0.000 1.136 89 R CA 2.907 59.010 56.100 0.004 0.000 0.952 89 R CB 0.095 30.387 30.300 -0.013 0.000 0.848 89 R HN -0.506 7.644 8.270 -0.045 0.093 0.430 90 I N 0.442 120.961 120.570 -0.085 0.000 2.143 90 I HA -0.608 3.534 4.170 -0.046 0.000 0.245 90 I C 2.155 178.272 176.117 -0.000 0.000 1.068 90 I CA 4.510 65.757 61.300 -0.088 0.000 1.326 90 I CB -0.237 37.689 38.000 -0.123 0.000 1.028 90 I HN 0.810 8.815 8.210 -0.125 0.129 0.412 91 Y N -3.205 117.158 120.300 0.104 0.000 2.145 91 Y HA -0.487 4.109 4.550 0.075 0.000 0.286 91 Y C 2.262 178.193 175.900 0.051 0.000 1.145 91 Y CA 2.068 60.222 58.100 0.090 0.000 1.148 91 Y CB -1.279 37.258 38.460 0.127 0.000 0.981 91 Y HN 0.090 8.239 8.280 -0.233 -0.008 0.507 92 Q N -0.758 119.169 119.800 0.213 0.000 2.096 92 Q HA -0.414 3.998 4.340 0.121 0.000 0.204 92 Q C 2.266 178.313 176.000 0.078 0.000 0.982 92 Q CA 2.976 58.852 55.803 0.120 0.000 0.850 92 Q CB -0.726 28.065 28.738 0.088 0.000 0.901 92 Q HN -0.457 7.876 8.270 0.213 0.066 0.422 93 D N -1.276 119.160 120.400 0.060 0.000 2.123 93 D HA -0.264 4.391 4.640 0.025 0.000 0.196 93 D C 1.875 178.194 176.300 0.031 0.000 0.992 93 D CA 3.001 57.019 54.000 0.031 0.000 0.833 93 D CB -0.125 40.681 40.800 0.011 0.000 0.954 93 D HN 0.458 8.679 8.370 0.060 0.185 0.455 94 E N -1.073 119.157 120.200 0.050 0.000 2.017 94 E HA -0.224 4.133 4.350 0.012 0.000 0.193 94 E C 2.174 178.796 176.600 0.037 0.000 0.997 94 E CA 1.940 58.364 56.400 0.039 0.000 0.804 94 E CB 0.228 29.966 29.700 0.064 0.000 0.757 94 E HN -0.679 7.629 8.360 0.079 0.099 0.448 95 R N -2.927 117.607 120.500 0.056 0.000 2.094 95 R HA -0.212 4.147 4.340 0.032 0.000 0.239 95 R C 0.799 177.115 176.300 0.027 0.000 1.137 95 R CA 1.183 57.307 56.100 0.040 0.000 0.943 95 R CB 0.595 30.925 30.300 0.049 0.000 0.850 95 R HN -0.220 8.101 8.270 0.086 0.000 0.433 96 S N -0.911 114.807 115.700 0.029 0.000 3.430 96 S HA -0.254 4.229 4.470 0.021 0.000 0.442 96 S C -0.962 173.648 174.600 0.017 0.000 0.845 96 S CA 1.458 59.670 58.200 0.020 0.000 1.357 96 S CB -1.128 62.079 63.200 0.012 0.000 0.925 96 S HN 0.135 8.468 8.310 0.039 0.000 0.642 97 G N 4.107 112.919 108.800 0.019 0.000 2.308 97 G HA2 -0.125 3.843 3.960 0.013 0.000 0.182 97 G HA3 -0.125 3.843 3.960 0.013 0.000 0.182 97 G C -2.307 172.603 174.900 0.018 0.000 1.488 97 G CA -0.252 44.857 45.100 0.016 0.000 1.144 97 G HN -0.156 8.148 8.290 0.023 0.000 0.608 98 P HA 0.126 4.559 4.420 0.022 0.000 0.213 98 P C 0.036 177.345 177.300 0.014 0.000 1.169 98 P CA -0.185 62.926 63.100 0.018 0.000 0.885 98 P CB 0.369 32.080 31.700 0.018 0.000 0.779 99 S N 0.344 116.051 115.700 0.012 0.000 3.310 99 S HA -0.100 4.375 4.470 0.008 0.000 0.381 99 S C -0.208 174.398 174.600 0.009 0.000 0.908 99 S CA -0.037 58.168 58.200 0.009 0.000 1.333 99 S CB -0.254 62.951 63.200 0.008 0.000 0.931 99 S HN -0.096 8.221 8.310 0.011 0.000 0.570 100 S N 2.968 118.674 115.700 0.009 0.000 2.558 100 S HA -0.168 4.308 4.470 0.010 0.000 0.297 100 S C 0.198 174.802 174.600 0.007 0.000 1.283 100 S CA 0.942 59.148 58.200 0.009 0.000 1.044 100 S CB 0.657 63.862 63.200 0.008 0.000 0.789 100 S HN 0.080 8.396 8.310 0.009 0.000 0.500 101 G N 0.000 108.804 108.800 0.007 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 101 G CA 0.000 45.103 45.100 0.006 0.000 0.502 101 G HN 0.000 8.295 8.290 0.008 0.000 0.925