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 2eo1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKVV FAKEQPAHRE VQAEAGASAT LSCEVAQAQT EVTWYKDGKK DATA SEQUENCE LSSSSKVRVE AVGCTRRLVV QQAGQAEAGE YSCEAGGQQL SFRLQVAGQC DATA SEQUENCE FG 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 3.959 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 2.407 118.106 115.700 -0.001 0.000 2.422 2 S HA 0.465 4.934 4.470 -0.001 0.000 0.308 2 S C -0.986 173.613 174.600 -0.001 0.000 1.097 2 S CA -0.089 58.111 58.200 -0.001 0.000 1.099 2 S CB 0.232 63.431 63.200 -0.001 0.000 0.976 2 S HN -0.262 8.048 8.310 -0.001 0.000 0.471 3 S N 3.192 118.891 115.700 -0.002 0.000 2.565 3 S HA 0.335 4.803 4.470 -0.002 0.000 0.269 3 S C -1.381 173.218 174.600 -0.002 0.000 1.153 3 S CA 0.211 58.410 58.200 -0.002 0.000 0.835 3 S CB 1.342 64.541 63.200 -0.002 0.000 1.122 3 S HN 0.232 8.541 8.310 -0.002 0.000 0.462 4 G N 2.626 111.425 108.800 -0.002 0.000 3.088 4 G HA2 0.004 3.962 3.960 -0.003 0.000 0.620 4 G HA3 0.004 3.962 3.960 -0.002 0.000 0.620 4 G C -1.130 173.768 174.900 -0.003 0.000 1.375 4 G CA -0.972 44.126 45.100 -0.003 0.000 1.016 4 G HN 0.337 8.625 8.290 -0.002 0.000 0.590 5 S N 0.922 116.620 115.700 -0.003 0.000 2.587 5 S HA 0.602 5.071 4.470 -0.003 0.000 0.260 5 S C 0.151 174.750 174.600 -0.002 0.000 1.353 5 S CA 0.350 58.548 58.200 -0.003 0.000 0.995 5 S CB 1.644 64.841 63.200 -0.005 0.000 0.912 5 S HN 0.606 8.914 8.310 -0.004 0.000 0.568 6 S N -0.647 115.052 115.700 -0.002 0.000 2.685 6 S HA 0.033 4.503 4.470 -0.001 0.000 0.282 6 S C -1.226 173.374 174.600 0.000 0.000 1.159 6 S CA -0.498 57.702 58.200 -0.001 0.000 0.833 6 S CB 1.359 64.559 63.200 -0.000 0.000 1.151 6 S HN -0.120 8.189 8.310 -0.002 0.000 0.485 7 G N -0.653 108.148 108.800 0.002 0.000 2.290 7 G HA2 -0.236 3.728 3.960 0.006 0.000 0.270 7 G HA3 -0.236 3.726 3.960 0.004 0.000 0.270 7 G C -0.763 174.139 174.900 0.003 0.000 0.891 7 G CA 0.248 45.350 45.100 0.004 0.000 1.321 7 G HN 0.012 8.303 8.290 0.002 0.000 0.425 8 K N 2.390 122.792 120.400 0.004 0.000 2.293 8 K HA 0.192 4.510 4.320 -0.003 0.000 0.267 8 K C -0.916 175.688 176.600 0.007 0.000 1.010 8 K CA -0.519 55.768 56.287 0.001 0.000 0.875 8 K CB 1.170 33.668 32.500 -0.003 0.000 1.106 8 K HN -0.208 8.045 8.250 0.005 0.000 0.450 9 V N 6.510 126.426 119.914 0.004 0.000 2.417 9 V HA 0.080 4.430 4.120 0.037 -0.207 0.291 9 V C -0.288 175.798 176.094 -0.013 0.000 1.024 9 V CA -0.319 61.991 62.300 0.017 0.000 0.861 9 V CB 1.695 33.532 31.823 0.025 0.000 0.985 9 V HN 0.386 8.575 8.190 -0.002 0.000 0.436 10 V N 4.684 124.589 119.914 -0.015 0.000 2.436 10 V HA -0.110 3.906 4.120 -0.173 0.000 0.240 10 V C 0.009 175.933 176.094 -0.283 0.000 1.040 10 V CA 1.333 63.530 62.300 -0.172 0.000 1.052 10 V CB 1.113 32.795 31.823 -0.235 0.000 0.707 10 V HN -0.538 7.890 8.190 0.055 -0.205 0.469 11 F N -2.845 117.099 119.950 -0.009 0.000 2.377 11 F HA 0.035 4.612 4.527 -0.004 -0.052 0.335 11 F C -0.133 175.670 175.800 0.004 0.000 1.099 11 F CA -1.191 56.807 58.000 -0.003 0.000 1.072 11 F CB 1.418 40.418 39.000 0.000 0.000 1.417 11 F HN -0.800 7.664 8.300 0.273 0.000 0.495 12 A N 0.330 123.293 122.820 0.239 0.000 2.262 12 A HA 0.014 4.389 4.320 0.091 0.000 0.273 12 A C -0.592 177.056 177.584 0.106 0.000 1.202 12 A CA 0.050 52.164 52.037 0.129 0.000 0.811 12 A CB 0.571 19.637 19.000 0.111 0.000 1.159 12 A HN 0.227 8.705 8.150 0.325 -0.133 0.505 13 K N -3.670 116.770 120.400 0.067 0.000 2.360 13 K HA 0.025 4.375 4.320 0.050 0.000 0.196 13 K C 0.107 176.729 176.600 0.036 0.000 1.049 13 K CA 0.890 57.205 56.287 0.047 0.000 1.049 13 K CB 0.262 32.783 32.500 0.035 0.000 0.881 13 K HN 0.212 8.498 8.250 0.060 0.000 0.542 14 E N -1.384 118.840 120.200 0.041 0.000 2.370 14 E HA 0.166 4.530 4.350 0.023 0.000 0.194 14 E C -1.011 175.608 176.600 0.033 0.000 1.057 14 E CA -0.558 55.861 56.400 0.032 0.000 1.011 14 E CB -0.842 28.878 29.700 0.032 0.000 1.132 14 E HN 0.177 8.567 8.360 0.051 0.000 0.450 15 Q N -0.533 119.286 119.800 0.030 0.000 2.282 15 Q HA 0.379 4.736 4.340 0.028 0.000 0.260 15 Q C -1.826 174.161 176.000 -0.023 0.000 0.964 15 Q CA -2.333 53.480 55.803 0.017 0.000 0.880 15 Q CB 0.337 29.091 28.738 0.028 0.000 1.286 15 Q HN -0.480 7.712 8.270 0.033 0.098 0.445 16 P HA 0.126 4.520 4.420 -0.043 0.000 0.273 16 P C -0.850 176.387 177.300 -0.106 0.000 1.250 16 P CA -0.517 62.544 63.100 -0.065 0.000 0.793 16 P CB 0.812 32.470 31.700 -0.070 0.000 1.011 17 A N -2.724 120.049 122.820 -0.079 0.000 2.132 17 A HA -0.089 4.158 4.320 -0.121 0.000 0.213 17 A C -0.781 176.746 177.584 -0.094 0.000 1.154 17 A CA 1.183 53.168 52.037 -0.087 0.000 0.753 17 A CB 0.300 19.274 19.000 -0.042 0.000 0.826 17 A HN 0.069 8.188 8.150 -0.051 0.000 0.469 18 H N -1.758 117.187 119.070 -0.209 0.000 3.224 18 H HA 0.105 4.481 4.556 -0.300 0.000 0.331 18 H C -1.804 173.349 175.328 -0.293 0.000 1.002 18 H CA -0.246 55.657 56.048 -0.242 0.000 1.473 18 H CB 1.036 30.717 29.762 -0.134 0.000 1.830 18 H HN -0.402 7.813 8.280 -0.038 0.041 0.485 19 R N 6.958 127.323 120.500 -0.224 0.000 2.369 19 R HA 0.156 4.434 4.340 -0.103 0.000 0.310 19 R C -0.862 175.473 176.300 0.059 0.000 1.141 19 R CA -1.361 54.594 56.100 -0.242 0.000 1.116 19 R CB 0.566 30.434 30.300 -0.720 0.000 1.135 19 R HN 0.020 7.809 8.270 -0.625 0.106 0.529 20 E N 4.827 125.089 120.200 0.103 0.000 2.159 20 E HA -0.106 4.381 4.350 0.229 0.000 0.272 20 E C -0.825 175.841 176.600 0.110 0.000 1.138 20 E CA 0.485 56.948 56.400 0.105 0.000 0.915 20 E CB -0.720 28.948 29.700 -0.052 0.000 1.028 20 E HN 0.194 8.564 8.360 0.017 0.000 0.423 21 V N 5.900 125.912 119.914 0.163 0.000 2.547 21 V HA 0.151 4.333 4.120 0.103 0.000 0.299 21 V C -1.306 174.835 176.094 0.078 0.000 1.040 21 V CA -1.422 60.954 62.300 0.126 0.000 0.913 21 V CB 2.214 34.130 31.823 0.155 0.000 0.992 21 V HN -0.012 8.307 8.190 0.215 0.000 0.449 22 Q N 5.497 125.324 119.800 0.045 0.000 2.342 22 Q HA 0.202 4.563 4.340 0.034 0.000 0.267 22 Q C -1.761 174.244 176.000 0.008 0.000 1.038 22 Q CA -1.148 54.671 55.803 0.027 0.000 0.832 22 Q CB 3.110 31.860 28.738 0.019 0.000 1.323 22 Q HN 0.314 8.609 8.270 0.043 0.000 0.448 23 A N 3.746 126.566 122.820 0.001 0.000 2.587 23 A HA 0.427 4.735 4.320 -0.019 0.000 0.293 23 A C -2.721 174.854 177.584 -0.015 0.000 1.087 23 A CA -0.543 51.484 52.037 -0.016 0.000 0.692 23 A CB 3.899 22.879 19.000 -0.033 0.000 1.291 23 A HN 0.837 8.895 8.150 0.009 0.098 0.407 24 E N -1.302 118.884 120.200 -0.023 0.000 2.248 24 E HA 0.435 4.840 4.350 -0.017 -0.066 0.272 24 E C -0.653 175.927 176.600 -0.033 0.000 1.008 24 E CA -1.847 54.539 56.400 -0.024 0.000 0.856 24 E CB 2.190 31.875 29.700 -0.024 0.000 1.120 24 E HN 0.389 8.732 8.360 -0.028 0.000 0.397 25 A N 1.987 124.786 122.820 -0.034 0.000 2.545 25 A HA -0.075 4.431 4.320 -0.044 -0.212 0.253 25 A C 0.592 178.135 177.584 -0.067 0.000 1.074 25 A CA 1.050 53.058 52.037 -0.049 0.000 0.760 25 A CB -0.375 18.595 19.000 -0.050 0.000 1.005 25 A HN 0.037 8.170 8.150 -0.028 0.000 0.506 26 G N 2.546 111.301 108.800 -0.075 0.000 2.195 26 G HA2 -0.409 3.494 3.960 -0.095 0.000 0.246 26 G HA3 -0.409 3.491 3.960 -0.100 0.000 0.246 26 G C -0.667 174.192 174.900 -0.068 0.000 0.984 26 G CA 0.035 45.083 45.100 -0.087 0.000 0.633 26 G HN -0.134 8.116 8.290 -0.067 0.000 0.525 27 A N -0.534 122.251 122.820 -0.059 0.000 2.249 27 A HA 0.250 4.539 4.320 -0.052 0.000 0.281 27 A C -1.910 175.636 177.584 -0.063 0.000 1.127 27 A CA -1.051 50.953 52.037 -0.054 0.000 0.833 27 A CB 1.263 20.236 19.000 -0.046 0.000 1.140 27 A HN -0.003 7.927 8.150 -0.055 0.187 0.502 28 S N -1.087 114.574 115.700 -0.066 0.000 2.520 28 S HA 0.536 5.182 4.470 -0.090 -0.230 0.324 28 S C 0.256 174.797 174.600 -0.098 0.000 1.069 28 S CA -1.589 56.561 58.200 -0.083 0.000 1.121 28 S CB 1.125 64.279 63.200 -0.076 0.000 0.971 28 S HN 0.106 8.381 8.310 -0.058 0.000 0.463 29 A N 8.342 131.085 122.820 -0.128 0.000 2.327 29 A HA 0.169 4.421 4.320 -0.114 0.000 0.255 29 A C -1.406 176.061 177.584 -0.196 0.000 1.099 29 A CA -0.151 51.793 52.037 -0.154 0.000 0.801 29 A CB 1.603 20.487 19.000 -0.193 0.000 1.062 29 A HN 0.046 8.117 8.150 -0.131 0.000 0.496 30 T N 0.848 115.283 114.554 -0.198 0.000 3.548 30 T HA 0.228 4.641 4.350 -0.284 -0.233 0.329 30 T C -1.027 173.539 174.700 -0.223 0.000 0.960 30 T CA -0.182 61.788 62.100 -0.216 0.000 1.041 30 T CB 1.690 70.480 68.868 -0.130 0.000 1.065 30 T HN 0.072 8.213 8.240 -0.165 0.000 0.459 31 L N 7.471 128.469 121.223 -0.374 0.000 2.297 31 L HA 0.343 4.528 4.340 -0.258 0.000 0.277 31 L C -0.861 175.875 176.870 -0.222 0.000 1.040 31 L CA -1.268 53.325 54.840 -0.412 0.000 0.867 31 L CB -0.185 41.426 42.059 -0.747 0.000 1.244 31 L HN 0.155 8.083 8.230 -0.503 0.000 0.433 32 S N 4.058 119.712 115.700 -0.077 0.000 2.585 32 S HA 0.330 5.027 4.470 0.082 -0.178 0.277 32 S C -0.877 173.791 174.600 0.113 0.000 1.241 32 S CA -0.857 57.371 58.200 0.047 0.000 1.041 32 S CB 1.252 64.486 63.200 0.057 0.000 0.987 32 S HN 0.365 8.650 8.310 -0.041 0.000 0.512 33 C N 1.715 121.109 119.300 0.157 0.000 3.046 33 C HA 0.337 4.945 4.460 0.247 0.000 0.388 33 C C -0.895 174.218 174.990 0.206 0.000 1.041 33 C CA -1.606 57.542 59.018 0.217 0.000 1.241 33 C CB 3.136 31.012 27.740 0.226 0.000 1.638 33 C HN 0.005 8.326 8.230 0.150 0.000 0.539 34 E N 3.109 123.430 120.200 0.202 0.000 2.371 34 E HA 0.484 5.086 4.350 0.117 -0.182 0.257 34 E C -0.049 176.671 176.600 0.199 0.000 1.134 34 E CA 0.017 56.512 56.400 0.159 0.000 0.919 34 E CB 1.122 30.896 29.700 0.123 0.000 1.025 34 E HN 0.143 8.624 8.360 0.201 0.000 0.438 35 V N -6.088 113.870 119.914 0.072 0.000 2.760 35 V HA 0.400 4.479 4.120 -0.067 0.000 0.309 35 V C -0.947 175.114 176.094 -0.055 0.000 1.077 35 V CA -3.174 59.090 62.300 -0.059 0.000 0.910 35 V CB 2.111 33.823 31.823 -0.185 0.000 1.008 35 V HN -0.405 7.816 8.190 0.051 0.000 0.424 36 A N 3.872 126.645 122.820 -0.078 0.000 2.076 36 A HA -0.166 4.149 4.320 -0.009 0.000 0.220 36 A C -0.107 177.442 177.584 -0.058 0.000 1.160 36 A CA 2.449 54.460 52.037 -0.044 0.000 0.653 36 A CB 0.114 19.092 19.000 -0.038 0.000 0.801 36 A HN 0.620 8.589 8.150 -0.127 0.105 0.455 37 Q N -3.871 115.872 119.800 -0.095 0.000 2.340 37 Q HA 0.185 4.494 4.340 -0.051 0.000 0.276 37 Q C -1.705 174.245 176.000 -0.083 0.000 1.048 37 Q CA -0.989 54.768 55.803 -0.077 0.000 0.832 37 Q CB 3.076 31.767 28.738 -0.078 0.000 1.373 37 Q HN -0.885 7.252 8.270 -0.144 0.046 0.409 38 A N 2.917 125.705 122.820 -0.054 0.000 1.835 38 A HA -0.159 4.132 4.320 -0.048 0.000 0.213 38 A C 1.771 179.326 177.584 -0.048 0.000 1.210 38 A CA 2.253 54.263 52.037 -0.045 0.000 0.605 38 A CB 0.243 19.228 19.000 -0.025 0.000 0.860 38 A HN 0.448 8.573 8.150 -0.041 0.000 0.447 39 Q N -0.584 119.192 119.800 -0.040 0.000 2.224 39 Q HA -0.337 3.986 4.340 -0.028 0.000 0.213 39 Q C -0.355 175.616 176.000 -0.048 0.000 0.998 39 Q CA 2.072 57.853 55.803 -0.036 0.000 0.895 39 Q CB -1.709 27.011 28.738 -0.031 0.000 0.926 39 Q HN 0.178 8.427 8.270 -0.035 0.000 0.417 40 T N 2.299 116.810 114.554 -0.071 0.000 2.946 40 T HA -0.181 4.123 4.350 -0.077 0.000 0.311 40 T C -1.059 173.584 174.700 -0.094 0.000 1.063 40 T CA 1.290 63.333 62.100 -0.095 0.000 1.139 40 T CB 0.738 69.516 68.868 -0.150 0.000 0.994 40 T HN -0.351 7.817 8.240 -0.075 0.026 0.547 41 E N 3.296 123.448 120.200 -0.079 0.000 2.222 41 E HA 0.202 4.520 4.350 -0.053 0.000 0.272 41 E C -0.663 175.891 176.600 -0.077 0.000 0.982 41 E CA -0.829 55.536 56.400 -0.059 0.000 0.842 41 E CB 2.251 31.935 29.700 -0.027 0.000 1.144 41 E HN 0.094 8.411 8.360 -0.072 0.000 0.397 42 V N -2.163 117.712 119.914 -0.065 0.000 3.001 42 V HA 0.700 4.892 4.120 -0.062 -0.110 0.314 42 V C -0.988 175.065 176.094 -0.069 0.000 1.099 42 V CA -2.356 59.892 62.300 -0.085 0.000 0.989 42 V CB 3.124 34.856 31.823 -0.152 0.000 1.040 42 V HN 0.034 8.200 8.190 -0.040 0.000 0.434 43 T N 5.002 119.510 114.554 -0.077 0.000 2.949 43 T HA 0.342 4.660 4.350 -0.054 0.000 0.300 43 T C -0.772 173.818 174.700 -0.183 0.000 0.988 43 T CA -0.090 61.953 62.100 -0.095 0.000 0.993 43 T CB 2.656 71.501 68.868 -0.040 0.000 0.984 43 T HN 0.660 8.755 8.240 -0.042 0.120 0.442 44 W N 6.336 127.548 121.300 -0.148 0.000 2.170 44 W HA -0.018 4.874 4.660 0.101 -0.172 0.336 44 W C -0.648 175.676 176.519 -0.324 0.000 1.283 44 W CA 0.204 57.510 57.345 -0.064 0.000 1.224 44 W CB 0.958 30.436 29.460 0.029 0.000 1.132 44 W HN 0.441 8.742 8.180 0.201 0.000 0.571 45 Y N -0.441 120.025 120.300 0.277 0.000 2.331 45 Y HA 0.424 5.226 4.550 0.095 -0.195 0.326 45 Y C -0.815 175.087 175.900 0.003 0.000 1.020 45 Y CA -0.965 57.201 58.100 0.110 0.000 1.136 45 Y CB 3.354 41.850 38.460 0.059 0.000 1.157 45 Y HN 0.017 8.590 8.280 0.488 0.000 0.444 46 K N 4.842 125.233 120.400 -0.016 0.000 2.253 46 K HA 0.170 4.417 4.320 -0.388 -0.160 0.277 46 K C 0.112 176.648 176.600 -0.106 0.000 1.053 46 K CA -0.762 55.362 56.287 -0.272 0.000 0.892 46 K CB 1.407 33.602 32.500 -0.508 0.000 1.102 46 K HN 0.387 8.642 8.250 0.008 0.000 0.469 47 D N 6.788 127.140 120.400 -0.080 0.000 2.837 47 D HA -0.341 4.285 4.640 -0.023 0.000 0.230 47 D C -0.664 175.638 176.300 0.004 0.000 1.152 47 D CA 1.448 55.429 54.000 -0.032 0.000 0.736 47 D CB -0.293 40.482 40.800 -0.041 0.000 1.084 47 D HN 0.238 8.549 8.370 -0.099 0.000 0.429 48 G N -4.724 104.099 108.800 0.037 0.000 2.137 48 G HA2 -0.412 3.556 3.960 0.014 0.000 0.237 48 G HA3 -0.412 3.550 3.960 0.005 0.000 0.237 48 G C -1.169 173.796 174.900 0.108 0.000 1.002 48 G CA 0.235 45.359 45.100 0.041 0.000 0.702 48 G HN 0.378 8.676 8.290 0.055 0.025 0.515 49 K N 0.392 120.892 120.400 0.166 0.000 2.376 49 K HA 0.161 4.582 4.320 0.169 0.000 0.257 49 K C -1.053 175.681 176.600 0.224 0.000 0.939 49 K CA -2.101 54.286 56.287 0.167 0.000 0.809 49 K CB 2.194 34.728 32.500 0.057 0.000 1.121 49 K HN -0.528 7.653 8.250 0.138 0.152 0.425 50 K N 6.168 126.709 120.400 0.235 0.000 2.402 50 K HA -0.258 3.655 4.320 -0.678 0.000 0.279 50 K C -0.205 176.319 176.600 -0.126 0.000 1.082 50 K CA 0.816 57.047 56.287 -0.093 0.000 1.080 50 K CB -0.471 32.053 32.500 0.040 0.000 0.899 50 K HN 0.353 8.760 8.250 0.261 0.000 0.469 51 L N 7.179 128.282 121.223 -0.201 0.000 2.397 51 L HA -0.032 4.287 4.340 -0.035 0.000 0.271 51 L C -0.529 176.312 176.870 -0.047 0.000 1.148 51 L CA 0.627 55.431 54.840 -0.062 0.000 0.825 51 L CB 0.629 42.708 42.059 0.034 0.000 1.117 51 L HN -0.092 7.901 8.230 -0.396 0.000 0.456 52 S N 1.045 116.733 115.700 -0.020 0.000 2.503 52 S HA 0.148 4.610 4.470 -0.014 0.000 0.301 52 S C -1.045 173.548 174.600 -0.011 0.000 1.087 52 S CA -1.575 56.617 58.200 -0.013 0.000 1.042 52 S CB 1.610 64.804 63.200 -0.010 0.000 1.043 52 S HN 0.040 8.342 8.310 -0.014 0.000 0.489 53 S N 5.308 121.003 115.700 -0.009 0.000 2.443 53 S HA 0.033 4.621 4.470 -0.032 -0.137 0.284 53 S C -0.499 174.090 174.600 -0.018 0.000 1.206 53 S CA 0.388 58.577 58.200 -0.018 0.000 1.074 53 S CB -0.427 62.768 63.200 -0.009 0.000 0.963 53 S HN 0.263 8.572 8.310 -0.002 0.000 0.501 54 S N 6.121 121.807 115.700 -0.025 0.000 2.661 54 S HA 0.281 4.741 4.470 -0.016 0.000 0.285 54 S C -0.612 173.972 174.600 -0.026 0.000 1.138 54 S CA -1.362 56.825 58.200 -0.020 0.000 0.855 54 S CB 1.740 64.931 63.200 -0.014 0.000 1.136 54 S HN 0.132 8.327 8.310 -0.033 0.095 0.484 55 S N 1.099 116.786 115.700 -0.021 0.000 2.434 55 S HA -0.242 4.213 4.470 -0.024 0.000 0.243 55 S C 0.154 174.735 174.600 -0.031 0.000 1.045 55 S CA 2.514 60.700 58.200 -0.023 0.000 1.019 55 S CB 0.151 63.341 63.200 -0.016 0.000 0.811 55 S HN 0.224 8.524 8.310 -0.016 0.000 0.485 56 K N 0.257 120.639 120.400 -0.031 0.000 2.020 56 K HA -0.091 4.206 4.320 -0.039 0.000 0.206 56 K C -0.791 175.774 176.600 -0.057 0.000 1.038 56 K CA 1.809 58.073 56.287 -0.037 0.000 0.947 56 K CB 0.525 33.010 32.500 -0.025 0.000 0.744 56 K HN -0.429 7.756 8.250 -0.025 0.050 0.442 57 V N -3.085 116.794 119.914 -0.057 0.000 2.481 57 V HA 0.528 4.762 4.120 -0.125 -0.189 0.286 57 V C -1.311 174.725 176.094 -0.096 0.000 1.042 57 V CA -0.942 61.301 62.300 -0.094 0.000 0.928 57 V CB 1.206 32.982 31.823 -0.077 0.000 0.986 57 V HN -0.289 7.877 8.190 -0.040 0.000 0.462 58 R N 7.248 127.667 120.500 -0.134 0.000 2.476 58 R HA 0.430 4.727 4.340 -0.072 0.000 0.305 58 R C -2.127 174.096 176.300 -0.128 0.000 0.965 58 R CA -1.153 54.885 56.100 -0.104 0.000 0.867 58 R CB 2.970 33.219 30.300 -0.085 0.000 1.176 58 R HN 0.455 8.618 8.270 -0.178 0.000 0.447 59 V N 8.473 128.348 119.914 -0.066 0.000 2.313 59 V HA -0.045 4.034 4.120 -0.068 0.000 0.252 59 V C -0.723 175.391 176.094 0.034 0.000 1.112 59 V CA 0.443 62.741 62.300 -0.003 0.000 0.984 59 V CB -0.127 31.756 31.823 0.100 0.000 1.157 59 V HN 0.487 8.653 8.190 -0.040 0.000 0.493 60 E N 8.407 128.618 120.200 0.019 0.000 2.283 60 E HA 0.091 4.452 4.350 0.019 0.000 0.278 60 E C -1.699 174.943 176.600 0.070 0.000 1.027 60 E CA -1.421 54.995 56.400 0.027 0.000 0.843 60 E CB 2.115 31.812 29.700 -0.005 0.000 1.062 60 E HN -0.072 8.274 8.360 -0.022 0.000 0.401 61 A N 4.103 126.954 122.820 0.051 0.000 2.646 61 A HA 0.505 5.003 4.320 0.071 -0.135 0.312 61 A C -1.190 176.412 177.584 0.030 0.000 1.245 61 A CA -1.079 50.989 52.037 0.052 0.000 0.755 61 A CB 0.789 19.817 19.000 0.046 0.000 1.132 61 A HN 0.324 8.494 8.150 0.034 0.000 0.458 62 V N 0.451 120.384 119.914 0.030 0.000 2.320 62 V HA 0.339 4.468 4.120 0.015 0.000 0.265 62 V C 0.423 176.528 176.094 0.018 0.000 1.048 62 V CA -1.352 60.959 62.300 0.020 0.000 0.865 62 V CB -0.448 31.385 31.823 0.018 0.000 1.043 62 V HN 0.102 8.317 8.190 0.041 0.000 0.474 63 G N 7.506 116.313 108.800 0.011 0.000 2.672 63 G HA2 -0.454 3.507 3.960 0.002 0.000 0.332 63 G HA3 -0.454 3.510 3.960 0.007 0.000 0.332 63 G C -0.256 174.647 174.900 0.004 0.000 1.213 63 G CA 1.464 46.568 45.100 0.006 0.000 0.980 63 G HN 0.299 8.595 8.290 0.009 0.000 0.548 64 C N 5.689 124.994 119.300 0.008 0.000 2.352 64 C HA 0.101 4.556 4.460 -0.008 0.000 0.321 64 C C -1.657 173.350 174.990 0.028 0.000 1.407 64 C CA -0.478 58.543 59.018 0.006 0.000 1.783 64 C CB -1.126 26.617 27.740 0.005 0.000 2.698 64 C HN 0.089 8.326 8.230 0.012 0.000 0.555 65 T N 2.687 117.263 114.554 0.037 0.000 3.143 65 T HA 0.303 4.861 4.350 0.079 -0.161 0.312 65 T C -2.037 172.711 174.700 0.079 0.000 0.986 65 T CA 0.244 62.381 62.100 0.063 0.000 1.024 65 T CB 2.530 71.431 68.868 0.055 0.000 1.030 65 T HN -0.174 7.999 8.240 0.029 0.084 0.448 66 R N 6.667 127.238 120.500 0.118 0.000 2.215 66 R HA 0.637 5.225 4.340 0.154 -0.155 0.337 66 R C -0.835 175.632 176.300 0.278 0.000 1.010 66 R CA -2.146 54.064 56.100 0.183 0.000 0.871 66 R CB 0.340 30.738 30.300 0.163 0.000 1.134 66 R HN 0.492 8.837 8.270 0.125 0.000 0.477 67 R N 2.953 123.562 120.500 0.181 0.000 2.445 67 R HA 0.499 5.048 4.340 0.089 -0.155 0.308 67 R C -2.446 173.807 176.300 -0.079 0.000 0.961 67 R CA -1.904 54.236 56.100 0.066 0.000 0.862 67 R CB 2.641 32.938 30.300 -0.005 0.000 1.144 67 R HN 0.201 8.550 8.270 0.132 0.000 0.447 68 L N 5.506 126.486 121.223 -0.406 0.000 2.294 68 L HA 0.645 4.853 4.340 -0.510 -0.174 0.283 68 L C -1.423 175.123 176.870 -0.540 0.000 1.015 68 L CA -1.071 53.330 54.840 -0.732 0.000 0.831 68 L CB 2.494 43.480 42.059 -1.789 0.000 1.217 68 L HN -0.077 7.781 8.230 -0.435 0.111 0.420 69 V N 10.018 129.724 119.914 -0.347 0.000 2.406 69 V HA 0.280 4.486 4.120 -0.264 -0.244 0.272 69 V C -1.105 174.837 176.094 -0.252 0.000 1.043 69 V CA -0.000 62.145 62.300 -0.258 0.000 0.915 69 V CB 0.740 32.465 31.823 -0.163 0.000 0.988 69 V HN 0.432 8.448 8.190 -0.291 0.000 0.466 70 V N 8.984 128.747 119.914 -0.253 0.000 2.275 70 V HA 0.206 4.222 4.120 -0.172 0.000 0.272 70 V C -0.867 175.149 176.094 -0.130 0.000 1.028 70 V CA -1.482 60.700 62.300 -0.198 0.000 0.810 70 V CB -0.040 31.638 31.823 -0.241 0.000 1.043 70 V HN 0.242 8.161 8.190 -0.263 0.113 0.453 71 Q N 6.733 126.473 119.800 -0.099 0.000 2.373 71 Q HA -0.026 4.267 4.340 -0.079 0.000 0.255 71 Q C -0.374 175.587 176.000 -0.064 0.000 0.980 71 Q CA 0.231 55.988 55.803 -0.076 0.000 0.882 71 Q CB 0.303 29.004 28.738 -0.063 0.000 1.249 71 Q HN -0.167 8.044 8.270 -0.099 0.000 0.438 72 Q N -3.620 116.143 119.800 -0.063 0.000 2.463 72 Q HA -0.487 3.848 4.340 -0.070 -0.038 0.299 72 Q C -1.058 174.910 176.000 -0.054 0.000 1.353 72 Q CA 0.458 56.223 55.803 -0.063 0.000 0.828 72 Q CB -1.976 26.725 28.738 -0.060 0.000 1.157 72 Q HN 0.629 8.860 8.270 -0.064 0.000 0.436 73 A N -1.051 121.736 122.820 -0.055 0.000 2.507 73 A HA -0.187 4.115 4.320 -0.030 0.000 0.281 73 A C -1.304 176.263 177.584 -0.027 0.000 1.154 73 A CA 0.991 53.004 52.037 -0.040 0.000 0.828 73 A CB -0.210 18.759 19.000 -0.052 0.000 1.069 73 A HN 0.269 8.381 8.150 -0.063 0.000 0.522 74 G N 1.003 109.795 108.800 -0.013 0.000 2.685 74 G HA2 0.319 4.268 3.960 -0.020 0.000 0.298 74 G HA3 0.319 4.266 3.960 -0.022 0.000 0.298 74 G C -0.428 174.479 174.900 0.011 0.000 1.277 74 G CA -1.559 43.534 45.100 -0.012 0.000 0.986 74 G HN -0.683 7.604 8.290 -0.004 0.000 0.487 75 Q N 0.718 120.523 119.800 0.009 0.000 2.142 75 Q HA -0.525 3.830 4.340 0.026 0.000 0.213 75 Q C 1.588 177.604 176.000 0.027 0.000 1.004 75 Q CA 3.936 59.751 55.803 0.020 0.000 0.883 75 Q CB -0.521 28.226 28.738 0.015 0.000 0.939 75 Q HN 0.541 8.811 8.270 -0.001 0.000 0.413 76 A N -3.297 119.536 122.820 0.020 0.000 1.883 76 A HA -0.305 4.025 4.320 0.017 0.000 0.217 76 A C 1.640 179.246 177.584 0.036 0.000 1.186 76 A CA 2.346 54.396 52.037 0.021 0.000 0.624 76 A CB -0.451 18.557 19.000 0.014 0.000 0.822 76 A HN 0.141 8.294 8.150 0.013 0.005 0.444 77 E N -2.716 117.517 120.200 0.056 0.000 2.216 77 E HA -0.180 4.246 4.350 0.127 0.000 0.192 77 E C 0.811 177.521 176.600 0.184 0.000 0.988 77 E CA 0.131 56.603 56.400 0.120 0.000 0.834 77 E CB 0.105 29.863 29.700 0.096 0.000 0.772 77 E HN -0.119 8.168 8.360 0.039 0.096 0.479 78 A N -0.933 121.958 122.820 0.117 0.000 2.520 78 A HA -0.064 4.517 4.320 0.172 -0.157 0.245 78 A C -0.567 177.089 177.584 0.121 0.000 1.072 78 A CA 1.116 53.230 52.037 0.129 0.000 0.761 78 A CB 0.010 19.055 19.000 0.075 0.000 1.004 78 A HN -0.024 7.945 8.150 0.075 0.225 0.499 79 G N 2.078 110.977 108.800 0.166 0.000 2.600 79 G HA2 0.070 4.077 3.960 0.078 0.000 0.072 79 G HA3 0.070 4.048 3.960 0.030 0.000 0.072 79 G C -3.057 171.933 174.900 0.150 0.000 1.051 79 G CA 0.644 45.804 45.100 0.100 0.000 1.230 79 G HN -0.413 8.018 8.290 0.234 0.000 0.547 80 E N 1.299 121.549 120.200 0.084 0.000 2.361 80 E HA 0.482 5.144 4.350 0.251 -0.162 0.270 80 E C -1.658 175.013 176.600 0.118 0.000 0.911 80 E CA -0.976 55.509 56.400 0.143 0.000 0.818 80 E CB 2.508 32.247 29.700 0.064 0.000 1.332 80 E HN -0.223 8.111 8.360 -0.044 0.000 0.402 81 Y N 5.157 125.576 120.300 0.199 0.000 2.310 81 Y HA 0.209 5.078 4.550 0.260 -0.162 0.326 81 Y C -0.480 175.638 175.900 0.363 0.000 1.151 81 Y CA -0.633 57.648 58.100 0.301 0.000 1.195 81 Y CB 1.951 40.611 38.460 0.332 0.000 1.210 81 Y HN 0.984 9.581 8.280 0.686 0.094 0.483 82 S N 0.965 116.944 115.700 0.465 0.000 2.733 82 S HA 0.250 5.082 4.470 0.282 -0.193 0.307 82 S C -0.878 173.827 174.600 0.175 0.000 1.127 82 S CA -0.734 57.638 58.200 0.287 0.000 1.097 82 S CB 1.585 64.881 63.200 0.160 0.000 1.003 82 S HN 0.110 8.702 8.310 0.470 0.000 0.477 83 C N 6.795 126.031 119.300 -0.106 0.000 2.423 83 C HA -0.041 3.862 4.460 -0.929 0.000 0.378 83 C C -0.574 174.336 174.990 -0.133 0.000 1.068 83 C CA -0.901 57.763 59.018 -0.591 0.000 1.371 83 C CB -0.768 26.388 27.740 -0.972 0.000 1.856 83 C HN 0.497 8.756 8.230 0.049 0.000 0.523 84 E N 8.853 129.078 120.200 0.043 0.000 2.373 84 E HA 0.165 4.762 4.350 0.171 -0.144 0.263 84 E C -1.582 175.139 176.600 0.202 0.000 1.073 84 E CA 0.175 56.686 56.400 0.184 0.000 0.894 84 E CB 1.986 31.848 29.700 0.270 0.000 1.008 84 E HN -0.113 8.291 8.360 0.074 0.000 0.420 85 A N 3.692 126.644 122.820 0.220 0.000 2.512 85 A HA 0.467 4.888 4.320 -0.003 -0.103 0.290 85 A C -1.027 176.555 177.584 -0.003 0.000 1.041 85 A CA -0.064 51.987 52.037 0.023 0.000 0.911 85 A CB 1.673 20.496 19.000 -0.295 0.000 1.407 85 A HN 0.572 8.872 8.150 0.250 0.000 0.398 86 G N 3.550 112.343 108.800 -0.012 0.000 3.879 86 G HA2 -0.483 3.468 3.960 -0.015 0.000 0.318 86 G HA3 -0.483 3.455 3.960 -0.037 0.000 0.318 86 G C -0.026 174.884 174.900 0.017 0.000 1.344 86 G CA 1.548 46.641 45.100 -0.013 0.000 1.024 86 G HN 0.588 8.875 8.290 -0.005 0.000 0.681 87 G N 2.021 110.841 108.800 0.034 0.000 3.443 87 G HA2 0.126 4.099 3.960 0.022 0.000 0.252 87 G HA3 0.126 4.101 3.960 0.024 0.000 0.252 87 G C -1.167 173.772 174.900 0.064 0.000 1.015 87 G CA 0.010 45.131 45.100 0.036 0.000 0.891 87 G HN -0.090 8.221 8.290 0.036 0.000 0.510 88 Q N -0.991 118.892 119.800 0.139 0.000 2.496 88 Q HA 0.362 4.753 4.340 0.084 0.000 0.286 88 Q C -2.158 173.981 176.000 0.232 0.000 1.103 88 Q CA -1.262 54.649 55.803 0.180 0.000 0.813 88 Q CB 3.602 32.505 28.738 0.274 0.000 1.444 88 Q HN -0.420 7.946 8.270 0.159 0.000 0.443 89 Q N -1.957 117.845 119.800 0.003 0.000 2.468 89 Q HA 0.441 4.864 4.340 -0.212 -0.210 0.263 89 Q C -1.929 173.902 176.000 -0.282 0.000 0.979 89 Q CA -0.588 55.130 55.803 -0.142 0.000 0.932 89 Q CB 2.794 31.519 28.738 -0.022 0.000 1.462 89 Q HN 0.137 8.380 8.270 -0.045 0.000 0.403 90 L N 2.249 123.232 121.223 -0.400 0.000 2.569 90 L HA 0.359 4.527 4.340 -0.287 0.000 0.247 90 L C -0.836 175.965 176.870 -0.115 0.000 1.135 90 L CA -1.041 53.631 54.840 -0.281 0.000 0.812 90 L CB 1.700 43.593 42.059 -0.277 0.000 1.431 90 L HN -0.227 7.692 8.230 -0.519 0.000 0.499 91 S N -2.055 113.489 115.700 -0.260 0.000 2.599 91 S HA 0.587 5.206 4.470 -0.002 -0.150 0.294 91 S C -1.257 173.063 174.600 -0.466 0.000 1.094 91 S CA -1.107 56.936 58.200 -0.261 0.000 0.931 91 S CB 2.281 65.166 63.200 -0.525 0.000 1.093 91 S HN 0.066 8.119 8.310 -0.428 0.000 0.488 92 F N 0.313 120.246 119.950 -0.028 0.000 2.991 92 F HA 0.199 5.054 4.527 0.123 -0.254 0.355 92 F C -1.899 174.008 175.800 0.179 0.000 1.262 92 F CA -0.237 57.833 58.000 0.118 0.000 1.127 92 F CB 4.021 43.147 39.000 0.210 0.000 1.447 92 F HN 0.391 8.775 8.300 0.140 0.000 0.584 93 R N 5.755 126.460 120.500 0.342 0.000 2.248 93 R HA 0.317 5.009 4.340 0.293 -0.176 0.337 93 R C -1.509 174.941 176.300 0.249 0.000 1.106 93 R CA -1.255 55.035 56.100 0.318 0.000 0.959 93 R CB 0.405 30.926 30.300 0.368 0.000 1.075 93 R HN 0.032 8.528 8.270 0.376 0.000 0.480 94 L N 8.515 129.887 121.223 0.249 0.000 2.295 94 L HA 0.299 4.852 4.340 0.104 -0.150 0.288 94 L C -1.494 175.448 176.870 0.119 0.000 1.079 94 L CA -0.689 54.238 54.840 0.145 0.000 0.830 94 L CB 0.711 42.825 42.059 0.092 0.000 1.200 94 L HN 0.361 8.794 8.230 0.339 0.000 0.438 95 Q N 7.381 127.229 119.800 0.081 0.000 2.241 95 Q HA 0.291 4.671 4.340 0.067 0.000 0.254 95 Q C -1.546 174.474 176.000 0.034 0.000 0.917 95 Q CA -1.218 54.620 55.803 0.058 0.000 0.919 95 Q CB 2.328 31.094 28.738 0.048 0.000 1.237 95 Q HN 0.371 8.686 8.270 0.076 0.000 0.434 96 V N 3.288 123.219 119.914 0.028 0.000 2.417 96 V HA 0.420 4.753 4.120 0.004 -0.211 0.291 96 V C -0.875 175.223 176.094 0.006 0.000 1.024 96 V CA -1.121 61.185 62.300 0.011 0.000 0.861 96 V CB 1.607 33.436 31.823 0.009 0.000 0.985 96 V HN 0.331 8.541 8.190 0.034 0.000 0.436 97 A N 7.813 130.632 122.820 -0.002 0.000 2.293 97 A HA 0.333 4.654 4.320 0.002 0.000 0.302 97 A C -0.393 177.187 177.584 -0.008 0.000 1.119 97 A CA -0.835 51.200 52.037 -0.003 0.000 0.823 97 A CB 1.680 20.678 19.000 -0.004 0.000 1.097 97 A HN 0.699 8.742 8.150 -0.006 0.104 0.491 98 G N -0.172 108.625 108.800 -0.005 0.000 2.598 98 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.269 98 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.269 98 G C -1.242 173.652 174.900 -0.010 0.000 1.289 98 G CA 0.354 45.451 45.100 -0.006 0.000 0.926 98 G HN 0.158 8.447 8.290 -0.001 0.000 0.567 99 Q N -2.203 117.588 119.800 -0.015 0.000 2.590 99 Q HA 0.201 4.526 4.340 -0.026 0.000 0.295 99 Q C -2.076 173.896 176.000 -0.047 0.000 0.973 99 Q CA -0.986 54.804 55.803 -0.021 0.000 0.768 99 Q CB 1.753 30.491 28.738 -0.000 0.000 1.479 99 Q HN -0.060 8.202 8.270 -0.014 0.000 0.419 100 C N 0.924 120.178 119.300 -0.077 0.000 2.817 100 C HA 0.201 4.574 4.460 -0.146 0.000 0.385 100 C C -0.497 174.365 174.990 -0.213 0.000 1.050 100 C CA -0.608 58.297 59.018 -0.187 0.000 1.245 100 C CB 1.919 29.493 27.740 -0.277 0.000 1.706 100 C HN 0.281 8.477 8.230 -0.057 0.000 0.488 101 F N 5.372 125.323 119.950 0.002 0.000 2.613 101 F HA -0.106 4.422 4.527 0.002 0.000 0.373 101 F C -0.091 175.710 175.800 0.001 0.000 1.085 101 F CA 0.132 58.133 58.000 0.002 0.000 1.309 101 F CB 0.112 39.113 39.000 0.001 0.000 0.986 101 F HN 0.129 8.458 8.300 0.047 0.000 0.592 102 G N 0.000 108.963 108.800 0.272 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 4.088 3.960 0.213 0.000 0.244 102 G CA 0.000 45.204 45.100 0.173 0.000 0.502 102 G HN 0.000 8.444 8.290 0.257 0.000 0.925