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 1ibl_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.443 123.014 120.570 0.001 0.000 2.743 4 I HA 0.170 4.340 4.170 -0.000 0.000 0.268 4 I C -0.396 175.721 176.117 0.001 0.000 1.441 4 I CA -0.557 60.743 61.300 0.001 0.000 0.912 4 I CB 1.164 39.164 38.000 0.000 0.000 1.410 4 I HN 0.303 nan 8.210 nan 0.000 0.540 5 R N 5.004 125.505 120.500 0.002 0.000 2.458 5 R HA 0.339 4.679 4.340 -0.000 0.000 0.303 5 R C -0.267 176.034 176.300 0.002 0.000 1.013 5 R CA 0.451 56.553 56.100 0.003 0.000 1.026 5 R CB 0.368 30.670 30.300 0.003 0.000 0.948 5 R HN 0.559 nan 8.270 nan 0.000 0.417 6 I N 0.194 120.766 120.570 0.003 0.000 2.493 6 I HA 0.372 4.542 4.170 -0.000 0.000 0.279 6 I C -0.729 175.390 176.117 0.004 0.000 1.045 6 I CA -0.870 60.431 61.300 0.002 0.000 1.106 6 I CB 1.635 39.636 38.000 0.000 0.000 1.216 6 I HN 0.234 nan 8.210 nan 0.000 0.459 7 K N 6.062 126.464 120.400 0.004 0.000 2.262 7 K HA 0.584 4.904 4.320 -0.000 0.000 0.282 7 K C -0.989 175.613 176.600 0.005 0.000 1.066 7 K CA -0.613 55.679 56.287 0.007 0.000 0.901 7 K CB 1.659 34.164 32.500 0.009 0.000 1.089 7 K HN 0.545 nan 8.250 nan 0.000 0.476 8 L N 4.132 125.360 121.223 0.009 0.000 2.325 8 L HA 0.483 4.823 4.340 -0.000 0.000 0.279 8 L C -0.023 176.856 176.870 0.014 0.000 1.054 8 L CA -0.323 54.520 54.840 0.004 0.000 0.804 8 L CB 1.102 43.164 42.059 0.005 0.000 1.200 8 L HN 0.553 nan 8.230 nan 0.000 0.436 9 R N 1.268 121.767 120.500 -0.002 0.000 2.531 9 R HA 0.799 5.139 4.340 -0.000 0.000 0.293 9 R C -0.776 175.496 176.300 -0.046 0.000 1.124 9 R CA -0.674 55.431 56.100 0.007 0.000 0.945 9 R CB 1.228 31.528 30.300 -0.000 0.000 1.195 9 R HN 0.674 nan 8.270 nan 0.000 0.433 10 G N 0.964 109.774 108.800 0.016 0.000 2.730 10 G HA2 0.462 4.422 3.960 -0.000 0.000 0.289 10 G HA3 0.462 4.422 3.960 -0.000 0.000 0.289 10 G C -0.499 174.506 174.900 0.175 0.000 1.341 10 G CA -1.053 44.017 45.100 -0.049 0.000 0.932 10 G HN 0.483 nan 8.290 nan 0.000 0.481 11 F N -0.995 119.037 119.950 0.136 0.000 2.569 11 F HA 0.172 4.699 4.527 -0.000 0.000 0.295 11 F C 1.022 176.985 175.800 0.273 0.000 1.115 11 F CA -0.113 57.990 58.000 0.172 0.000 1.450 11 F CB 0.854 39.900 39.000 0.077 0.000 1.107 11 F HN 0.177 nan 8.300 nan 0.000 0.563 12 D N 0.292 120.884 120.400 0.319 0.000 2.233 12 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 12 D C 0.896 177.174 176.300 -0.038 0.000 1.074 12 D CA -0.211 53.863 54.000 0.124 0.000 0.838 12 D CB 0.817 41.634 40.800 0.029 0.000 1.124 12 D HN 0.384 nan 8.370 nan 0.000 0.475 13 H N 3.089 121.998 119.070 -0.267 0.000 2.546 13 H HA 0.047 4.603 4.556 -0.000 0.000 0.277 13 H C 0.377 175.594 175.328 -0.186 0.000 1.004 13 H CA 0.508 56.282 56.048 -0.458 0.000 1.231 13 H CB 0.651 30.028 29.762 -0.641 0.000 1.382 13 H HN 0.283 nan 8.280 nan 0.000 0.580 14 K N 0.238 120.409 120.400 -0.382 0.000 2.168 14 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 14 K C 2.124 178.667 176.600 -0.095 0.000 1.049 14 K CA 0.818 56.979 56.287 -0.210 0.000 0.974 14 K CB 0.102 32.432 32.500 -0.283 0.000 0.792 14 K HN 0.041 nan 8.250 nan 0.000 0.463 15 T N 1.232 115.731 114.554 -0.092 0.000 3.118 15 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 15 T C 1.291 175.973 174.700 -0.030 0.000 1.166 15 T CA 0.765 62.837 62.100 -0.047 0.000 1.073 15 T CB 0.004 68.852 68.868 -0.032 0.000 0.884 15 T HN 0.071 nan 8.240 nan 0.000 0.550 16 L N -1.209 119.998 121.223 -0.027 0.000 2.919 16 L HA 0.214 4.554 4.340 -0.000 0.000 0.169 16 L C 2.260 179.130 176.870 -0.000 0.000 1.228 16 L CA 0.069 54.904 54.840 -0.009 0.000 0.862 16 L CB -0.333 41.727 42.059 0.003 0.000 1.313 16 L HN -0.031 nan 8.230 nan 0.000 0.526 17 D N 0.800 121.207 120.400 0.012 0.000 2.558 17 D HA -0.325 4.315 4.640 -0.000 0.000 0.190 17 D C 1.798 178.105 176.300 0.013 0.000 1.047 17 D CA 2.299 56.313 54.000 0.022 0.000 0.880 17 D CB 0.115 40.950 40.800 0.057 0.000 0.926 17 D HN 0.423 nan 8.370 nan 0.000 0.465 18 A N 0.105 122.929 122.820 0.007 0.000 1.929 18 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 18 A C 2.298 179.880 177.584 -0.003 0.000 1.176 18 A CA 1.971 54.009 52.037 0.001 0.000 0.628 18 A CB -0.451 18.546 19.000 -0.005 0.000 0.816 18 A HN 0.263 nan 8.150 nan 0.000 0.444 19 S N 0.145 115.841 115.700 -0.006 0.000 2.344 19 S HA -0.072 4.398 4.470 -0.000 0.000 0.217 19 S C 2.209 176.806 174.600 -0.005 0.000 1.033 19 S CA 1.747 59.943 58.200 -0.008 0.000 1.017 19 S CB -0.630 62.563 63.200 -0.012 0.000 0.941 19 S HN 0.935 nan 8.310 nan 0.000 0.430 20 A N 1.079 123.897 122.820 -0.002 0.000 2.139 20 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 20 A C 2.124 179.709 177.584 0.001 0.000 1.159 20 A CA 1.805 53.842 52.037 0.000 0.000 0.662 20 A CB -0.889 18.114 19.000 0.004 0.000 0.796 20 A HN 0.809 nan 8.150 nan 0.000 0.463 21 Q N -0.102 119.698 119.800 0.001 0.000 2.291 21 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 21 Q C 1.625 177.625 176.000 -0.000 0.000 0.970 21 Q CA 1.552 57.356 55.803 0.002 0.000 0.876 21 Q CB -0.070 28.670 28.738 0.002 0.000 0.935 21 Q HN 0.754 nan 8.270 nan 0.000 0.455 22 K N 0.077 120.476 120.400 -0.002 0.000 2.031 22 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 22 K C 1.376 177.974 176.600 -0.002 0.000 1.049 22 K CA 0.827 57.113 56.287 -0.002 0.000 0.939 22 K CB 0.008 32.506 32.500 -0.004 0.000 0.717 22 K HN 0.153 nan 8.250 nan 0.000 0.438 23 I N 1.539 122.108 120.570 -0.002 0.000 3.472 23 I HA -0.122 4.048 4.170 -0.000 0.000 0.313 23 I C 1.023 177.140 176.117 -0.001 0.000 1.173 23 I CA 0.671 61.970 61.300 -0.002 0.000 1.198 23 I CB -0.547 37.452 38.000 -0.002 0.000 0.992 23 I HN -0.068 nan 8.210 nan 0.000 0.538 24 V N -1.034 118.880 119.914 -0.000 0.000 3.134 24 V HA 0.073 4.193 4.120 -0.000 0.000 0.222 24 V C 1.960 178.054 176.094 0.000 0.000 1.247 24 V CA 0.290 62.590 62.300 0.000 0.000 1.281 24 V CB -0.311 31.513 31.823 0.001 0.000 1.169 24 V HN 0.271 nan 8.190 nan 0.000 0.512 25 E N 1.360 121.559 120.200 -0.000 0.000 2.152 25 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 25 E C 1.814 178.413 176.600 -0.001 0.000 0.983 25 E CA 1.137 57.537 56.400 -0.000 0.000 0.818 25 E CB -0.189 29.511 29.700 -0.001 0.000 0.758 25 E HN 0.514 nan 8.360 nan 0.000 0.467 26 A N 0.434 123.253 122.820 -0.001 0.000 2.236 26 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 26 A C 1.314 178.897 177.584 -0.001 0.000 1.287 26 A CA 0.954 52.989 52.037 -0.002 0.000 0.909 26 A CB -0.229 18.770 19.000 -0.002 0.000 0.839 26 A HN 0.220 nan 8.150 nan 0.000 0.486 27 A N -1.813 121.007 122.820 -0.001 0.000 2.500 27 A HA 0.266 4.586 4.320 -0.000 0.000 0.210 27 A C 1.413 178.997 177.584 -0.000 0.000 1.342 27 A CA 0.086 52.123 52.037 -0.001 0.000 1.079 27 A CB -0.024 18.975 19.000 -0.001 0.000 1.112 27 A HN 0.311 nan 8.150 nan 0.000 0.470 28 R N 0.308 120.808 120.500 -0.000 0.000 2.066 28 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 28 R C 2.058 178.358 176.300 -0.000 0.000 1.122 28 R CA 1.770 57.870 56.100 0.000 0.000 0.974 28 R CB -0.044 30.256 30.300 0.000 0.000 0.871 28 R HN 0.495 nan 8.270 nan 0.000 0.435 29 R N -0.012 120.488 120.500 -0.000 0.000 2.100 29 R HA 0.019 4.359 4.340 -0.000 0.000 0.220 29 R C 2.251 178.551 176.300 -0.000 0.000 1.091 29 R CA 1.403 57.503 56.100 -0.000 0.000 0.986 29 R CB -0.661 29.639 30.300 -0.000 0.000 0.888 29 R HN 0.169 nan 8.270 nan 0.000 0.444 30 S N -0.255 115.445 115.700 -0.001 0.000 2.402 30 S HA 0.047 4.517 4.470 -0.000 0.000 0.229 30 S C 1.196 175.796 174.600 -0.000 0.000 1.021 30 S CA 0.613 58.812 58.200 -0.001 0.000 0.974 30 S CB -0.352 62.848 63.200 -0.001 0.000 0.800 30 S HN 0.433 nan 8.310 nan 0.000 0.484 31 G N -0.228 108.572 108.800 -0.000 0.000 3.217 31 G HA2 0.685 4.645 3.960 -0.000 0.000 0.213 31 G HA3 0.685 4.645 3.960 -0.000 0.000 0.213 31 G C 0.790 175.690 174.900 0.000 0.000 1.294 31 G CA -0.280 44.820 45.100 -0.000 0.000 0.987 31 G HN 0.408 nan 8.290 nan 0.000 0.584 32 A N -1.195 121.626 122.820 0.000 0.000 1.848 32 A HA 0.118 4.439 4.320 -0.000 0.000 0.211 32 A C 1.663 179.248 177.584 0.001 0.000 1.225 32 A CA 2.689 54.726 52.037 0.000 0.000 0.637 32 A CB -0.580 18.421 19.000 0.001 0.000 0.867 32 A HN 0.738 nan 8.150 nan 0.000 0.463 33 Q N -2.492 117.308 119.800 0.001 0.000 1.682 33 Q HA 0.341 4.681 4.340 -0.000 0.000 0.162 33 Q C -0.811 175.189 176.000 0.001 0.000 0.798 33 Q CA 0.428 56.231 55.803 0.001 0.000 0.797 33 Q CB 0.164 28.902 28.738 0.001 0.000 1.232 33 Q HN 0.757 nan 8.270 nan 0.000 0.369 34 V N -0.377 119.538 119.914 0.001 0.000 3.729 34 V HA -0.290 3.830 4.120 -0.000 0.000 0.531 34 V C 0.397 176.492 176.094 0.002 0.000 0.682 34 V CA 1.171 63.472 62.300 0.002 0.000 2.092 34 V CB -0.956 30.868 31.823 0.002 0.000 2.495 34 V HN 0.384 nan 8.190 nan 0.000 0.517 35 S N 0.833 116.535 115.700 0.002 0.000 2.601 35 S HA 0.525 4.995 4.470 -0.000 0.000 0.244 35 S C 0.536 175.138 174.600 0.003 0.000 1.001 35 S CA 0.796 58.998 58.200 0.003 0.000 0.984 35 S CB 0.490 63.692 63.200 0.003 0.000 0.842 35 S HN 2.398 nan 8.310 nan 0.000 0.474 36 G N 4.371 113.173 108.800 0.003 0.000 3.276 36 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.679 36 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.679 36 G C -2.765 172.138 174.900 0.004 0.000 0.911 36 G CA -1.134 43.968 45.100 0.003 0.000 0.797 36 G HN 0.191 nan 8.290 nan 0.000 0.503 37 P HA 0.146 nan 4.420 nan 0.000 0.260 37 P C 0.416 177.721 177.300 0.008 0.000 1.185 37 P CA 0.480 63.584 63.100 0.007 0.000 0.763 37 P CB 0.312 32.016 31.700 0.007 0.000 0.776 38 I N 6.107 126.684 120.570 0.010 0.000 2.412 38 I HA 0.257 4.427 4.170 -0.000 0.000 0.296 38 I C -0.990 175.137 176.117 0.018 0.000 0.987 38 I CA -2.924 58.383 61.300 0.012 0.000 1.180 38 I CB 1.895 39.901 38.000 0.011 0.000 1.340 38 I HN 0.151 nan 8.210 nan 0.000 0.455 39 P HA -0.085 nan 4.420 nan 0.000 0.212 39 P C 0.256 177.580 177.300 0.040 0.000 1.180 39 P CA 0.736 63.853 63.100 0.029 0.000 0.906 39 P CB 0.683 32.396 31.700 0.021 0.000 0.782 40 L N -1.214 120.028 121.223 0.031 0.000 1.216 40 L HA -0.067 4.273 4.340 -0.000 0.000 0.393 40 L C -2.206 174.689 176.870 0.042 0.000 1.003 40 L CA -0.907 53.952 54.840 0.032 0.000 1.226 40 L CB -1.383 40.696 42.059 0.033 0.000 0.676 40 L HN 0.178 nan 8.230 nan 0.000 0.362 41 P HA -0.012 nan 4.420 nan 0.000 0.266 41 P C -0.136 177.187 177.300 0.039 0.000 1.186 41 P CA 0.213 63.333 63.100 0.033 0.000 0.767 41 P CB 0.393 32.105 31.700 0.019 0.000 0.820 42 T N 3.287 117.863 114.554 0.037 0.000 2.913 42 T HA 0.288 4.638 4.350 -0.000 0.000 0.287 42 T C 0.602 175.295 174.700 -0.011 0.000 1.008 42 T CA -0.525 61.583 62.100 0.013 0.000 1.067 42 T CB 0.604 69.452 68.868 -0.033 0.000 0.996 42 T HN 0.270 nan 8.240 nan 0.000 0.513 43 R N 2.097 122.589 120.500 -0.014 0.000 2.278 43 R HA 0.405 4.745 4.340 -0.000 0.000 0.322 43 R C -0.794 175.490 176.300 -0.027 0.000 1.058 43 R CA -0.387 55.706 56.100 -0.012 0.000 0.991 43 R CB 0.786 31.092 30.300 0.009 0.000 1.140 43 R HN 0.378 nan 8.270 nan 0.000 0.518 44 V N 3.886 123.775 119.914 -0.042 0.000 2.686 44 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 44 V C 0.871 176.940 176.094 -0.041 0.000 1.055 44 V CA -0.067 62.205 62.300 -0.047 0.000 1.050 44 V CB 1.045 32.841 31.823 -0.044 0.000 0.984 44 V HN 0.557 nan 8.190 nan 0.000 0.482 45 R N 3.628 124.115 120.500 -0.023 0.000 2.711 45 R HA 0.652 4.992 4.340 -0.000 0.000 0.284 45 R C -0.934 175.351 176.300 -0.025 0.000 0.968 45 R CA -0.992 55.081 56.100 -0.045 0.000 0.924 45 R CB 2.104 32.420 30.300 0.028 0.000 1.162 45 R HN 0.550 nan 8.270 nan 0.000 0.465 46 R N 2.253 122.640 120.500 -0.188 0.000 2.561 46 R HA 0.428 4.768 4.340 -0.000 0.000 0.297 46 R C -1.103 175.008 176.300 -0.315 0.000 0.969 46 R CA -0.658 55.360 56.100 -0.136 0.000 0.879 46 R CB 1.231 31.409 30.300 -0.204 0.000 1.178 46 R HN 0.401 nan 8.270 nan 0.000 0.445 47 F N 0.390 120.333 119.950 -0.012 0.000 2.477 47 F HA 0.364 4.891 4.527 0.000 0.000 0.335 47 F C 0.326 176.141 175.800 0.027 0.000 1.130 47 F CA -0.518 57.508 58.000 0.043 0.000 0.948 47 F CB 2.302 41.390 39.000 0.147 0.000 1.154 47 F HN 0.161 nan 8.300 nan 0.000 0.439 48 T N 3.827 118.464 114.554 0.138 0.000 2.791 48 T HA 0.636 4.986 4.350 -0.000 0.000 0.288 48 T C -0.430 174.341 174.700 0.119 0.000 0.999 48 T CA -0.516 61.679 62.100 0.159 0.000 0.952 48 T CB 1.120 70.079 68.868 0.151 0.000 0.938 48 T HN 0.234 nan 8.240 nan 0.000 0.444 49 V N 3.922 123.879 119.914 0.072 0.000 2.919 49 V HA 0.517 4.637 4.120 -0.000 0.000 0.316 49 V C 0.123 176.225 176.094 0.013 0.000 1.077 49 V CA -1.171 61.167 62.300 0.064 0.000 0.977 49 V CB 2.170 34.062 31.823 0.114 0.000 1.039 49 V HN 0.799 nan 8.190 nan 0.000 0.441 50 I N 2.915 123.503 120.570 0.029 0.000 2.363 50 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 50 I C 1.661 177.789 176.117 0.018 0.000 1.075 50 I CA -0.026 61.284 61.300 0.017 0.000 1.333 50 I CB 0.344 38.364 38.000 0.033 0.000 1.415 50 I HN 0.663 nan 8.210 nan 0.000 0.502 51 R N 3.805 124.296 120.500 -0.015 0.000 2.189 51 R HA -0.197 4.143 4.340 -0.000 0.000 0.252 51 R C 1.114 177.419 176.300 0.009 0.000 1.134 51 R CA 1.824 57.915 56.100 -0.016 0.000 0.954 51 R CB -0.236 30.035 30.300 -0.048 0.000 0.890 51 R HN 0.834 nan 8.270 nan 0.000 0.443 52 G N -0.624 108.183 108.800 0.010 0.000 2.552 52 G HA2 0.497 4.457 3.960 -0.000 0.000 0.324 52 G HA3 0.497 4.457 3.960 -0.000 0.000 0.324 52 G C -2.547 172.411 174.900 0.096 0.000 1.217 52 G CA -1.207 43.911 45.100 0.031 0.000 0.989 52 G HN 0.031 nan 8.290 nan 0.000 0.490 53 P HA 0.412 nan 4.420 nan 0.000 0.281 53 P C -0.446 177.034 177.300 0.300 0.000 1.264 53 P CA -0.491 62.712 63.100 0.170 0.000 0.824 53 P CB 1.118 32.902 31.700 0.140 0.000 1.092 54 F N 0.778 120.770 119.950 0.070 0.000 1.991 54 F HA -0.294 4.233 4.527 0.000 0.000 0.314 54 F C 1.031 176.873 175.800 0.069 0.000 1.086 54 F CA 1.642 59.678 58.000 0.060 0.000 1.051 54 F CB -0.795 38.237 39.000 0.053 0.000 1.625 54 F HN 0.905 nan 8.300 nan 0.000 0.737 55 K N 4.225 124.290 120.400 -0.558 0.000 2.104 55 K HA -0.315 4.005 4.320 -0.000 0.000 0.393 55 K C -0.016 176.492 176.600 -0.154 0.000 1.666 55 K CA 1.145 57.123 56.287 -0.515 0.000 0.850 55 K CB -0.755 31.232 32.500 -0.855 0.000 1.151 55 K HN 1.509 nan 8.250 nan 0.000 0.823 56 H N -1.403 117.593 119.070 -0.123 0.000 2.960 56 H HA -0.072 4.484 4.556 -0.000 0.000 0.325 56 H C 0.649 175.944 175.328 -0.055 0.000 1.301 56 H CA 1.357 57.371 56.048 -0.057 0.000 1.190 56 H CB -1.400 28.352 29.762 -0.015 0.000 1.462 56 H HN 0.655 nan 8.280 nan 0.000 0.442 57 K N -0.328 120.071 120.400 -0.002 0.000 2.504 57 K HA -0.017 4.303 4.320 -0.000 0.000 0.195 57 K C 0.739 177.338 176.600 -0.001 0.000 1.036 57 K CA 1.376 57.658 56.287 -0.009 0.000 0.984 57 K CB 0.434 32.910 32.500 -0.040 0.000 0.788 57 K HN 0.164 nan 8.250 nan 0.000 0.488 58 D N 0.586 120.993 120.400 0.012 0.000 2.358 58 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 58 D C 0.604 176.896 176.300 -0.014 0.000 1.123 58 D CA 0.399 54.397 54.000 -0.003 0.000 0.833 58 D CB 0.666 41.466 40.800 -0.000 0.000 0.946 58 D HN 0.456 nan 8.370 nan 0.000 0.505 59 S N 0.166 115.859 115.700 -0.012 0.000 2.356 59 S HA 0.124 4.594 4.470 -0.000 0.000 0.179 59 S C 1.245 175.793 174.600 -0.088 0.000 0.940 59 S CA 0.204 58.377 58.200 -0.044 0.000 0.955 59 S CB 1.110 64.290 63.200 -0.034 0.000 0.861 59 S HN -0.007 nan 8.310 nan 0.000 0.527 60 R N 0.933 121.383 120.500 -0.084 0.000 1.257 60 R HA -0.151 4.189 4.340 -0.000 0.000 0.016 60 R C -0.088 176.084 176.300 -0.214 0.000 0.960 60 R CA 1.976 57.999 56.100 -0.127 0.000 1.976 60 R CB -2.022 28.185 30.300 -0.155 0.000 0.149 60 R HN 0.987 nan 8.270 nan 0.000 0.731 61 E N 0.634 120.642 120.200 -0.320 0.000 7.670 61 E HA -0.220 4.130 4.350 -0.000 0.000 0.463 61 E C -1.310 175.010 176.600 -0.466 0.000 0.435 61 E CA 1.118 57.285 56.400 -0.389 0.000 0.770 61 E CB -0.373 29.128 29.700 -0.332 0.000 0.972 61 E HN 0.592 nan 8.360 nan 0.000 0.272 62 H N 2.648 121.474 119.070 -0.407 0.000 2.529 62 H HA 0.660 5.216 4.556 0.000 0.000 0.348 62 H C -0.526 174.571 175.328 -0.385 0.000 1.152 62 H CA -0.715 55.114 56.048 -0.366 0.000 1.202 62 H CB 1.020 30.707 29.762 -0.126 0.000 1.562 62 H HN 0.275 nan 8.280 nan 0.000 0.515 63 F N 1.267 121.337 119.950 0.201 0.000 2.557 63 F HA 0.215 4.742 4.527 -0.000 0.000 0.316 63 F C -0.711 175.187 175.800 0.163 0.000 1.141 63 F CA -1.037 57.037 58.000 0.124 0.000 0.922 63 F CB 2.183 41.221 39.000 0.063 0.000 1.194 63 F HN 0.580 nan 8.300 nan 0.000 0.443 64 E N 3.138 123.512 120.200 0.290 0.000 2.246 64 E HA 0.499 4.849 4.350 -0.000 0.000 0.266 64 E C -1.583 175.059 176.600 0.071 0.000 0.880 64 E CA -0.943 55.568 56.400 0.185 0.000 0.762 64 E CB 2.677 32.430 29.700 0.089 0.000 1.180 64 E HN 0.660 nan 8.360 nan 0.000 0.416 65 L N 4.085 125.342 121.223 0.057 0.000 2.360 65 L HA 0.417 4.757 4.340 -0.000 0.000 0.265 65 L C -0.554 176.196 176.870 -0.199 0.000 1.066 65 L CA -0.644 54.097 54.840 -0.164 0.000 0.929 65 L CB 0.109 42.042 42.059 -0.210 0.000 1.306 65 L HN 0.590 nan 8.230 nan 0.000 0.434 66 R N 1.475 121.865 120.500 -0.184 0.000 2.340 66 R HA 0.354 4.694 4.340 -0.000 0.000 0.300 66 R C -0.728 175.500 176.300 -0.120 0.000 1.069 66 R CA -0.493 55.503 56.100 -0.174 0.000 0.984 66 R CB 0.281 30.444 30.300 -0.228 0.000 1.003 66 R HN 0.363 nan 8.270 nan 0.000 0.459 67 T N 4.172 118.725 114.554 -0.002 0.000 3.029 67 T HA 0.157 4.507 4.350 -0.000 0.000 0.346 67 T C -0.100 174.640 174.700 0.065 0.000 1.211 67 T CA -0.596 61.636 62.100 0.221 0.000 1.009 67 T CB -0.173 68.852 68.868 0.261 0.000 1.084 67 T HN 0.433 nan 8.240 nan 0.000 0.536 68 H N 2.792 121.977 119.070 0.191 0.000 2.801 68 H HA 0.232 4.788 4.556 -0.000 0.000 0.377 68 H C 0.374 175.750 175.328 0.081 0.000 1.304 68 H CA 0.206 56.327 56.048 0.120 0.000 1.451 68 H CB 0.638 30.477 29.762 0.129 0.000 1.474 68 H HN 0.423 nan 8.280 nan 0.000 0.620 69 N N 0.645 119.463 118.700 0.198 0.000 2.357 69 N HA 0.375 5.115 4.740 -0.000 0.000 0.284 69 N C -0.436 175.125 175.510 0.084 0.000 1.236 69 N CA -0.678 52.437 53.050 0.108 0.000 0.774 69 N CB 2.630 41.161 38.487 0.075 0.000 1.534 69 N HN 0.378 nan 8.380 nan 0.000 0.478 70 R N 0.711 121.243 120.500 0.053 0.000 2.739 70 R HA 0.432 4.772 4.340 -0.000 0.000 0.271 70 R C -0.042 176.273 176.300 0.024 0.000 1.010 70 R CA -0.623 55.499 56.100 0.036 0.000 0.897 70 R CB 1.482 31.800 30.300 0.030 0.000 1.236 70 R HN 0.424 nan 8.270 nan 0.000 0.466 71 L N 0.653 121.887 121.223 0.018 0.000 2.775 71 L HA 0.168 4.508 4.340 -0.000 0.000 0.175 71 L C 1.094 177.969 176.870 0.009 0.000 1.110 71 L CA 1.057 55.905 54.840 0.013 0.000 0.862 71 L CB -0.375 41.692 42.059 0.013 0.000 1.381 71 L HN 0.497 nan 8.230 nan 0.000 0.499 72 V N 0.309 120.228 119.914 0.008 0.000 0.673 72 V HA -0.398 3.722 4.120 -0.000 0.000 0.092 72 V C 0.413 176.510 176.094 0.005 0.000 1.045 72 V CA 2.004 64.307 62.300 0.006 0.000 3.154 72 V CB -1.456 30.369 31.823 0.004 0.000 0.336 72 V HN 0.823 nan 8.190 nan 0.000 0.309 73 D N 0.474 120.877 120.400 0.004 0.000 4.844 73 D HA -0.131 4.509 4.640 -0.000 0.000 0.239 73 D C -0.598 175.704 176.300 0.002 0.000 1.115 73 D CA 1.112 55.114 54.000 0.003 0.000 1.241 73 D CB -0.575 40.228 40.800 0.004 0.000 0.748 73 D HN 1.198 nan 8.370 nan 0.000 0.368 74 I N 0.730 121.301 120.570 0.002 0.000 2.412 74 I HA 0.641 4.811 4.170 -0.000 0.000 0.296 74 I C 0.344 176.462 176.117 0.001 0.000 0.987 74 I CA -1.099 60.202 61.300 0.001 0.000 1.180 74 I CB 1.510 39.510 38.000 0.001 0.000 1.340 74 I HN 0.192 nan 8.210 nan 0.000 0.455 75 I N 5.268 125.839 120.570 0.001 0.000 2.525 75 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 75 I C -0.396 175.721 176.117 0.001 0.000 0.992 75 I CA -0.690 60.611 61.300 0.001 0.000 1.162 75 I CB 1.352 39.353 38.000 0.001 0.000 1.332 75 I HN 0.750 nan 8.210 nan 0.000 0.458 76 N N 3.460 122.160 118.700 0.000 0.000 3.053 76 N HA -0.076 4.664 4.740 -0.000 0.000 0.252 76 N C -2.547 172.963 175.510 0.000 0.000 1.092 76 N CA -0.191 52.860 53.050 0.000 0.000 0.668 76 N CB -0.990 37.497 38.487 0.000 0.000 1.009 76 N HN 0.379 nan 8.380 nan 0.000 0.572 77 P HA 0.115 nan 4.420 nan 0.000 0.273 77 P C -0.394 176.906 177.300 -0.000 0.000 1.319 77 P CA 0.089 63.189 63.100 -0.000 0.000 0.885 77 P CB 0.070 31.770 31.700 -0.000 0.000 1.015 78 N N 5.198 123.898 118.700 -0.000 0.000 2.839 78 N HA 0.068 4.808 4.740 -0.000 0.000 0.314 78 N C 1.025 176.535 175.510 -0.001 0.000 1.449 78 N CA -0.573 52.477 53.050 -0.000 0.000 1.050 78 N CB 0.249 38.736 38.487 -0.000 0.000 1.364 78 N HN 0.281 nan 8.380 nan 0.000 0.512 79 R N 0.549 121.049 120.500 -0.001 0.000 1.302 79 R HA -0.313 4.027 4.340 -0.000 0.000 0.040 79 R C 1.730 178.030 176.300 -0.001 0.000 0.959 79 R CA 2.271 58.371 56.100 -0.001 0.000 1.644 79 R CB -1.336 28.963 30.300 -0.001 0.000 0.352 79 R HN 0.335 nan 8.270 nan 0.000 0.620 80 K N 0.903 121.302 120.400 -0.001 0.000 2.218 80 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 80 K C 1.814 178.413 176.600 -0.001 0.000 1.046 80 K CA 2.497 58.784 56.287 -0.001 0.000 0.933 80 K CB -0.439 32.060 32.500 -0.001 0.000 0.728 80 K HN 0.499 nan 8.250 nan 0.000 0.454 81 T N 0.824 115.378 114.554 -0.001 0.000 2.668 81 T HA -0.032 4.318 4.350 -0.000 0.000 0.262 81 T C 1.722 176.421 174.700 -0.001 0.000 1.045 81 T CA 1.623 63.723 62.100 -0.001 0.000 1.152 81 T CB -0.248 68.619 68.868 -0.001 0.000 0.864 81 T HN 0.187 nan 8.240 nan 0.000 0.419 82 I N 0.941 121.510 120.570 -0.001 0.000 2.800 82 I HA -0.144 4.026 4.170 -0.000 0.000 0.266 82 I C 2.418 178.534 176.117 -0.002 0.000 1.249 82 I CA 0.984 62.283 61.300 -0.002 0.000 1.458 82 I CB -0.337 37.662 38.000 -0.002 0.000 1.093 82 I HN 0.208 nan 8.210 nan 0.000 0.466 83 E N 0.825 121.023 120.200 -0.002 0.000 2.038 83 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 83 E C 2.144 178.743 176.600 -0.002 0.000 0.967 83 E CA 0.800 57.198 56.400 -0.002 0.000 0.816 83 E CB -0.100 29.599 29.700 -0.002 0.000 0.784 83 E HN 0.297 nan 8.360 nan 0.000 0.456 84 Q N -0.022 119.777 119.800 -0.002 0.000 2.173 84 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 84 Q C 2.037 178.036 176.000 -0.003 0.000 0.989 84 Q CA 1.459 57.261 55.803 -0.002 0.000 0.872 84 Q CB -0.133 28.603 28.738 -0.002 0.000 0.909 84 Q HN 0.262 nan 8.270 nan 0.000 0.420 85 L N -1.260 119.961 121.223 -0.003 0.000 1.984 85 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 85 L C 1.918 178.786 176.870 -0.004 0.000 1.111 85 L CA 0.381 55.219 54.840 -0.003 0.000 0.770 85 L CB -0.461 41.597 42.059 -0.003 0.000 0.900 85 L HN 0.280 nan 8.230 nan 0.000 0.441 86 M N -0.562 119.036 119.600 -0.003 0.000 5.256 86 M HA -0.354 4.126 4.480 -0.000 0.000 0.282 86 M C 0.235 176.532 176.300 -0.004 0.000 0.417 86 M CA 2.498 57.796 55.300 -0.004 0.000 1.044 86 M CB -1.424 31.174 32.600 -0.003 0.000 1.382 86 M HN 0.358 nan 8.290 nan 0.000 0.438 87 T N 0.419 114.971 114.554 -0.005 0.000 3.233 87 T HA 0.596 4.946 4.350 -0.000 0.000 0.324 87 T C -0.230 174.467 174.700 -0.005 0.000 0.992 87 T CA -0.307 61.790 62.100 -0.005 0.000 1.414 87 T CB 0.174 69.039 68.868 -0.005 0.000 0.935 87 T HN 0.434 nan 8.240 nan 0.000 0.544 88 L N 0.727 121.946 121.223 -0.006 0.000 3.439 88 L HA 0.288 4.628 4.340 -0.000 0.000 0.313 88 L C 0.115 176.981 176.870 -0.007 0.000 1.292 88 L CA -0.656 54.181 54.840 -0.006 0.000 1.020 88 L CB 0.392 42.448 42.059 -0.005 0.000 1.424 88 L HN 0.428 nan 8.230 nan 0.000 0.612 89 D N 0.898 121.293 120.400 -0.008 0.000 2.370 89 D HA 0.127 4.767 4.640 -0.000 0.000 0.235 89 D C 0.831 177.125 176.300 -0.010 0.000 1.228 89 D CA 0.479 54.473 54.000 -0.010 0.000 0.884 89 D CB 1.970 42.763 40.800 -0.012 0.000 1.201 89 D HN 0.106 nan 8.370 nan 0.000 0.456 90 L N -1.039 120.177 121.223 -0.012 0.000 2.186 90 L HA 0.101 4.441 4.340 -0.000 0.000 0.182 90 L C -1.748 175.113 176.870 -0.014 0.000 1.190 90 L CA -0.616 54.217 54.840 -0.012 0.000 1.051 90 L CB -1.006 41.047 42.059 -0.011 0.000 2.162 90 L HN 0.319 nan 8.230 nan 0.000 0.494 91 P HA 0.065 nan 4.420 nan 0.000 0.267 91 P C -0.151 177.135 177.300 -0.023 0.000 1.200 91 P CA 0.448 63.537 63.100 -0.019 0.000 0.772 91 P CB 1.425 33.112 31.700 -0.021 0.000 0.855 92 T N 0.228 114.768 114.554 -0.023 0.000 3.040 92 T HA 0.112 4.462 4.350 -0.000 0.000 0.252 92 T C 1.387 176.065 174.700 -0.036 0.000 1.064 92 T CA 0.805 62.890 62.100 -0.026 0.000 1.110 92 T CB -0.102 68.755 68.868 -0.018 0.000 0.921 92 T HN 0.645 nan 8.240 nan 0.000 0.480 93 G N 1.859 110.637 108.800 -0.036 0.000 3.741 93 G HA2 0.485 4.445 3.960 -0.000 0.000 0.263 93 G HA3 0.485 4.445 3.960 -0.000 0.000 0.263 93 G C -0.387 174.460 174.900 -0.089 0.000 1.175 93 G CA -0.127 44.941 45.100 -0.054 0.000 1.642 93 G HN 0.301 nan 8.290 nan 0.000 0.644 94 V N -0.851 119.008 119.914 -0.091 0.000 3.147 94 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 94 V C -0.939 175.099 176.094 -0.093 0.000 1.209 94 V CA -1.119 61.124 62.300 -0.095 0.000 1.023 94 V CB 2.560 34.350 31.823 -0.055 0.000 1.059 94 V HN 0.346 nan 8.190 nan 0.000 0.435 95 E N 1.642 121.788 120.200 -0.091 0.000 2.290 95 E HA 0.690 5.040 4.350 -0.000 0.000 0.274 95 E C -1.991 174.580 176.600 -0.049 0.000 0.889 95 E CA -0.527 55.830 56.400 -0.072 0.000 0.760 95 E CB 2.309 31.955 29.700 -0.090 0.000 1.206 95 E HN 0.647 nan 8.360 nan 0.000 0.419 96 I N 2.538 123.089 120.570 -0.033 0.000 2.689 96 I HA 0.365 4.535 4.170 -0.000 0.000 0.299 96 I C -0.496 175.612 176.117 -0.015 0.000 1.059 96 I CA -0.935 60.352 61.300 -0.021 0.000 1.055 96 I CB 2.043 40.034 38.000 -0.016 0.000 1.243 96 I HN 0.353 nan 8.210 nan 0.000 0.425 97 E N 5.978 126.172 120.200 -0.010 0.000 2.187 97 E HA 0.621 4.971 4.350 -0.000 0.000 0.268 97 E C -1.045 175.553 176.600 -0.003 0.000 0.896 97 E CA -0.519 55.878 56.400 -0.006 0.000 0.766 97 E CB 2.865 32.563 29.700 -0.003 0.000 1.142 97 E HN 0.412 nan 8.360 nan 0.000 0.408 98 I N 2.049 122.617 120.570 -0.003 0.000 2.499 98 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 98 I C -0.193 175.923 176.117 -0.001 0.000 1.048 98 I CA -0.595 60.703 61.300 -0.002 0.000 1.062 98 I CB 1.947 39.945 38.000 -0.003 0.000 1.238 98 I HN 0.131 nan 8.210 nan 0.000 0.426 99 K N 5.449 125.849 120.400 -0.000 0.000 2.764 99 K HA 0.586 4.906 4.320 -0.000 0.000 0.239 99 K C -0.519 176.081 176.600 0.001 0.000 1.048 99 K CA -0.122 56.165 56.287 0.000 0.000 1.057 99 K CB 1.381 33.881 32.500 0.001 0.000 1.251 99 K HN 0.874 nan 8.250 nan 0.000 0.524 100 T N 0.000 114.554 114.554 0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658