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 1bj1_1_W DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.114 176.094 0.033 0.000 1.182 14 V CA 0.000 62.318 62.300 0.029 0.000 1.235 14 V CB 0.000 31.842 31.823 0.032 0.000 1.184 15 V N 4.986 124.922 119.914 0.036 0.000 2.488 15 V HA 0.375 4.497 4.120 0.004 0.000 0.277 15 V C 0.604 176.731 176.094 0.056 0.000 1.046 15 V CA -0.768 61.554 62.300 0.036 0.000 0.986 15 V CB 1.273 33.114 31.823 0.029 0.000 0.989 15 V HN 0.723 nan 8.190 nan 0.000 0.475 16 K N 2.766 123.198 120.400 0.053 0.000 2.319 16 K HA 0.083 4.405 4.320 0.004 0.000 0.265 16 K C 0.797 177.463 176.600 0.108 0.000 1.000 16 K CA -0.168 56.169 56.287 0.083 0.000 0.943 16 K CB 0.317 32.854 32.500 0.062 0.000 0.950 16 K HN 0.609 nan 8.250 nan 0.000 0.485 17 F N 2.432 122.401 119.950 0.031 0.000 2.091 17 F HA -0.248 4.282 4.527 0.004 0.000 0.299 17 F C 2.212 178.057 175.800 0.076 0.000 1.103 17 F CA 1.832 59.863 58.000 0.051 0.000 1.228 17 F CB -0.127 38.892 39.000 0.033 0.000 0.984 17 F HN 0.599 nan 8.300 nan 0.000 0.477 18 M N -0.025 119.491 119.600 -0.140 0.000 2.117 18 M HA -0.221 4.262 4.480 0.004 0.000 0.262 18 M C 1.675 177.887 176.300 -0.147 0.000 1.065 18 M CA 2.162 57.334 55.300 -0.212 0.000 1.114 18 M CB -0.423 32.142 32.600 -0.057 0.000 1.361 18 M HN 0.089 nan 8.290 nan 0.000 0.408 19 D N -0.280 120.073 120.400 -0.078 0.000 2.097 19 D HA -0.134 4.508 4.640 0.004 0.000 0.197 19 D C 2.039 178.300 176.300 -0.065 0.000 0.984 19 D CA 1.466 55.436 54.000 -0.050 0.000 0.826 19 D CB -0.591 40.198 40.800 -0.018 0.000 0.973 19 D HN 0.282 nan 8.370 nan 0.000 0.460 20 V N 0.696 120.566 119.914 -0.073 0.000 2.343 20 V HA -0.270 3.853 4.120 0.004 0.000 0.247 20 V C 2.267 178.282 176.094 -0.132 0.000 1.051 20 V CA 1.328 63.585 62.300 -0.072 0.000 1.036 20 V CB -0.753 31.053 31.823 -0.027 0.000 0.654 20 V HN 0.126 nan 8.190 nan 0.000 0.451 21 Y N 1.082 121.180 120.300 -0.337 0.000 2.145 21 Y HA -0.270 4.282 4.550 0.004 0.000 0.286 21 Y C 2.718 178.501 175.900 -0.195 0.000 1.145 21 Y CA 2.058 59.950 58.100 -0.348 0.000 1.148 21 Y CB -0.246 37.820 38.460 -0.658 0.000 0.981 21 Y HN 0.287 nan 8.280 nan 0.000 0.507 22 Q N -0.534 119.268 119.800 0.004 0.000 2.167 22 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 22 Q C 2.245 178.174 176.000 -0.118 0.000 0.970 22 Q CA 1.289 57.086 55.803 -0.011 0.000 0.855 22 Q CB -0.147 28.583 28.738 -0.014 0.000 0.911 22 Q HN 0.454 nan 8.270 nan 0.000 0.438 23 R N 0.120 120.543 120.500 -0.128 0.000 2.148 23 R HA -0.031 4.312 4.340 0.004 0.000 0.223 23 R C 1.935 178.110 176.300 -0.208 0.000 1.088 23 R CA 1.416 57.427 56.100 -0.148 0.000 0.985 23 R CB 0.131 30.392 30.300 -0.064 0.000 0.880 23 R HN 0.223 nan 8.270 nan 0.000 0.451 24 S N -1.230 114.350 115.700 -0.201 0.000 2.540 24 S HA 0.032 4.504 4.470 0.004 0.000 0.218 24 S C 0.170 174.649 174.600 -0.202 0.000 0.977 24 S CA -0.511 57.589 58.200 -0.165 0.000 0.918 24 S CB -0.097 63.026 63.200 -0.130 0.000 0.806 24 S HN 0.201 nan 8.310 nan 0.000 0.496 25 Y N 2.921 122.989 120.300 -0.385 0.000 2.402 25 Y HA 0.304 4.857 4.550 0.005 0.000 0.333 25 Y C 0.798 176.589 175.900 -0.181 0.000 1.076 25 Y CA -1.672 56.248 58.100 -0.300 0.000 1.299 25 Y CB 0.218 38.513 38.460 -0.275 0.000 1.197 25 Y HN 0.346 nan 8.280 nan 0.000 0.517 26 c N 9.931 128.072 118.600 -0.766 0.000 0.937 26 c HA -0.076 4.496 4.570 0.004 0.000 0.516 26 c C -0.301 173.736 174.090 -0.088 0.000 1.313 26 c CA 1.210 57.273 56.329 -0.443 0.000 1.890 26 c CB -2.605 39.492 42.510 -0.690 0.000 3.383 26 c HN 1.017 nan 8.230 nan 0.000 0.572 27 H N 3.083 122.057 119.070 -0.160 0.000 2.917 27 H HA 0.586 5.144 4.556 0.004 0.000 0.299 27 H C -3.525 171.779 175.328 -0.040 0.000 1.418 27 H CA -2.256 53.747 56.048 -0.074 0.000 1.138 27 H CB 0.490 30.228 29.762 -0.040 0.000 1.830 27 H HN 0.235 nan 8.280 nan 0.000 0.514 28 P HA 0.368 nan 4.420 nan 0.000 0.287 28 P C -0.354 176.742 177.300 -0.339 0.000 1.307 28 P CA -0.175 62.821 63.100 -0.173 0.000 0.777 28 P CB 0.611 32.282 31.700 -0.047 0.000 0.883 29 I N 1.423 121.784 120.570 -0.350 0.000 2.646 29 I HA 0.327 4.500 4.170 0.004 0.000 0.299 29 I C 0.076 176.090 176.117 -0.172 0.000 1.036 29 I CA -1.364 59.748 61.300 -0.314 0.000 1.074 29 I CB 1.980 39.758 38.000 -0.371 0.000 1.258 29 I HN 0.213 nan 8.210 nan 0.000 0.430 30 E N 4.688 124.814 120.200 -0.124 0.000 2.328 30 E HA 0.127 4.479 4.350 0.004 0.000 0.265 30 E C -1.231 175.310 176.600 -0.098 0.000 1.057 30 E CA 0.188 56.529 56.400 -0.099 0.000 0.916 30 E CB 0.561 30.217 29.700 -0.073 0.000 0.993 30 E HN 0.546 nan 8.360 nan 0.000 0.446 31 T N 5.211 119.699 114.554 -0.109 0.000 2.841 31 T HA 0.344 4.696 4.350 0.004 0.000 0.283 31 T C -0.242 174.393 174.700 -0.109 0.000 1.000 31 T CA -0.674 61.364 62.100 -0.103 0.000 0.977 31 T CB 0.766 69.564 68.868 -0.116 0.000 0.979 31 T HN 0.406 nan 8.240 nan 0.000 0.446 32 L N 3.288 124.455 121.223 -0.093 0.000 2.261 32 L HA 0.471 4.813 4.340 0.004 0.000 0.289 32 L C -0.317 176.490 176.870 -0.105 0.000 1.059 32 L CA -0.736 54.044 54.840 -0.100 0.000 0.816 32 L CB 0.658 42.674 42.059 -0.072 0.000 1.191 32 L HN 0.339 nan 8.230 nan 0.000 0.431 33 V N 1.825 121.653 119.914 -0.144 0.000 2.532 33 V HA 0.177 4.299 4.120 0.004 0.000 0.295 33 V C -0.116 175.903 176.094 -0.124 0.000 1.041 33 V CA -0.706 61.512 62.300 -0.137 0.000 0.926 33 V CB 2.051 33.770 31.823 -0.174 0.000 0.992 33 V HN 0.620 nan 8.190 nan 0.000 0.457 34 D N 2.286 122.648 120.400 -0.063 0.000 2.317 34 D HA 0.280 4.923 4.640 0.004 0.000 0.252 34 D C 1.030 177.339 176.300 0.015 0.000 1.174 34 D CA -0.032 53.965 54.000 -0.006 0.000 0.866 34 D CB 0.897 41.724 40.800 0.045 0.000 1.127 34 D HN 0.433 nan 8.370 nan 0.000 0.467 35 I N 3.032 123.612 120.570 0.018 0.000 2.163 35 I HA -0.235 3.937 4.170 0.004 0.000 0.243 35 I C 1.866 178.117 176.117 0.222 0.000 1.085 35 I CA 0.756 62.085 61.300 0.048 0.000 1.347 35 I CB -0.288 37.563 38.000 -0.249 0.000 1.044 35 I HN 0.517 nan 8.210 nan 0.000 0.408 36 F N 1.984 122.013 119.950 0.133 0.000 2.333 36 F HA -0.238 4.290 4.527 0.002 0.000 0.300 36 F C 2.584 178.479 175.800 0.157 0.000 1.083 36 F CA 1.731 59.873 58.000 0.236 0.000 1.395 36 F CB -0.549 38.623 39.000 0.286 0.000 1.056 36 F HN 0.244 nan 8.300 nan 0.000 0.529 37 Q N -0.563 119.223 119.800 -0.023 0.000 2.187 37 Q HA -0.125 4.217 4.340 0.004 0.000 0.199 37 Q C 1.546 177.470 176.000 -0.128 0.000 0.957 37 Q CA 1.437 57.152 55.803 -0.147 0.000 0.857 37 Q CB -0.540 28.155 28.738 -0.072 0.000 0.929 37 Q HN 0.264 nan 8.270 nan 0.000 0.453 38 E N -0.068 120.103 120.200 -0.049 0.000 2.285 38 E HA -0.037 4.316 4.350 0.004 0.000 0.194 38 E C -0.344 176.050 176.600 -0.343 0.000 0.997 38 E CA 0.626 56.943 56.400 -0.139 0.000 0.845 38 E CB 0.338 30.029 29.700 -0.016 0.000 0.782 38 E HN 0.458 nan 8.360 nan 0.000 0.491 39 Y N 0.382 120.688 120.300 0.011 0.000 2.628 39 Y HA 0.198 4.747 4.550 -0.002 0.000 0.354 39 Y C -1.825 174.119 175.900 0.073 0.000 1.061 39 Y CA -1.830 56.306 58.100 0.060 0.000 1.251 39 Y CB 1.710 40.235 38.460 0.108 0.000 1.098 39 Y HN -0.071 nan 8.280 nan 0.000 0.626 40 P HA -0.010 nan 4.420 nan 0.000 0.245 40 P C 0.046 177.439 177.300 0.155 0.000 1.212 40 P CA 0.947 63.891 63.100 -0.260 0.000 0.774 40 P CB 0.584 32.123 31.700 -0.269 0.000 0.999 41 D N -0.230 120.362 120.400 0.320 0.000 2.379 41 D HA 0.009 4.651 4.640 0.004 0.000 0.208 41 D C 0.596 177.151 176.300 0.425 0.000 1.065 41 D CA 0.355 54.552 54.000 0.329 0.000 0.848 41 D CB 0.255 41.185 40.800 0.216 0.000 0.949 41 D HN 0.190 nan 8.370 nan 0.000 0.509 42 E N 1.158 121.723 120.200 0.607 0.000 2.452 42 E HA 0.085 4.437 4.350 0.004 0.000 0.293 42 E C 1.450 178.231 176.600 0.302 0.000 1.535 42 E CA -0.165 56.559 56.400 0.539 0.000 1.816 42 E CB -0.012 30.113 29.700 0.708 0.000 1.494 42 E HN 0.376 nan 8.360 nan 0.000 0.464 43 I N 1.263 121.978 120.570 0.241 0.000 2.163 43 I HA -0.303 3.869 4.170 0.004 0.000 0.243 43 I C 2.273 178.264 176.117 -0.209 0.000 1.085 43 I CA 1.373 62.655 61.300 -0.030 0.000 1.347 43 I CB -0.310 37.758 38.000 0.114 0.000 1.044 43 I HN 0.126 nan 8.210 nan 0.000 0.408 44 E N 0.443 120.554 120.200 -0.149 0.000 2.502 44 E HA -0.063 4.289 4.350 0.004 0.000 0.194 44 E C -0.252 176.050 176.600 -0.498 0.000 1.062 44 E CA 0.221 56.444 56.400 -0.295 0.000 0.867 44 E CB -0.467 29.061 29.700 -0.286 0.000 0.888 44 E HN 0.443 nan 8.360 nan 0.000 0.510 45 Y N 0.202 120.284 120.300 -0.363 0.000 2.419 45 Y HA 0.497 5.049 4.550 0.003 0.000 0.328 45 Y C 0.463 175.900 175.900 -0.772 0.000 1.162 45 Y CA -0.954 56.804 58.100 -0.570 0.000 1.174 45 Y CB 1.450 39.455 38.460 -0.759 0.000 1.228 45 Y HN -0.181 nan 8.280 nan 0.000 0.473 46 I N 3.056 123.325 120.570 -0.501 0.000 2.433 46 I HA 0.339 4.511 4.170 0.004 0.000 0.292 46 I C -1.256 174.600 176.117 -0.435 0.000 1.001 46 I CA -0.569 60.491 61.300 -0.400 0.000 1.119 46 I CB 1.104 38.983 38.000 -0.202 0.000 1.289 46 I HN 0.335 nan 8.210 nan 0.000 0.438 47 F N 5.048 125.023 119.950 0.043 0.000 2.492 47 F HA 0.572 5.100 4.527 0.002 0.000 0.327 47 F C 0.022 175.840 175.800 0.031 0.000 1.079 47 F CA -0.873 57.153 58.000 0.043 0.000 0.967 47 F CB 1.474 40.507 39.000 0.054 0.000 1.169 47 F HN 0.147 nan 8.300 nan 0.000 0.472 48 K N 3.489 124.019 120.400 0.216 0.000 2.545 48 K HA 0.391 4.714 4.320 0.004 0.000 0.252 48 K C -2.955 173.709 176.600 0.107 0.000 0.948 48 K CA -1.738 54.621 56.287 0.121 0.000 0.827 48 K CB 2.136 34.681 32.500 0.076 0.000 1.128 48 K HN 0.271 nan 8.250 nan 0.000 0.429 49 P HA 0.116 nan 4.420 nan 0.000 0.276 49 P C 0.510 177.868 177.300 0.096 0.000 1.261 49 P CA -0.368 62.769 63.100 0.061 0.000 0.800 49 P CB 0.824 32.534 31.700 0.017 0.000 1.066 50 S N -1.257 114.499 115.700 0.094 0.000 2.562 50 S HA 0.084 4.556 4.470 0.004 0.000 0.221 50 S C 0.951 175.590 174.600 0.065 0.000 0.975 50 S CA -0.130 58.153 58.200 0.138 0.000 0.918 50 S CB -1.280 62.002 63.200 0.136 0.000 0.772 50 S HN 0.709 nan 8.310 nan 0.000 0.531 51 C N 0.117 119.414 119.300 -0.006 0.000 3.090 51 C HA 0.940 5.402 4.460 0.004 0.000 0.305 51 C C -0.562 174.342 174.990 -0.143 0.000 1.292 51 C CA -0.820 58.152 59.018 -0.077 0.000 1.482 51 C CB 1.195 28.904 27.740 -0.051 0.000 1.897 51 C HN 0.479 nan 8.230 nan 0.000 0.469 52 V N -2.141 117.623 119.914 -0.251 0.000 2.914 52 V HA 0.871 4.994 4.120 0.004 0.000 0.314 52 V C -2.824 173.123 176.094 -0.245 0.000 1.084 52 V CA -2.066 60.058 62.300 -0.293 0.000 0.963 52 V CB 1.926 33.414 31.823 -0.558 0.000 1.025 52 V HN 0.882 nan 8.190 nan 0.000 0.432 53 P HA 0.448 nan 4.420 nan 0.000 0.280 53 P C -1.015 176.199 177.300 -0.143 0.000 1.386 53 P CA 0.042 63.060 63.100 -0.136 0.000 0.899 53 P CB 0.537 32.181 31.700 -0.092 0.000 1.098 54 L N 3.677 124.805 121.223 -0.158 0.000 2.354 54 L HA 0.533 4.875 4.340 0.004 0.000 0.269 54 L C 0.756 177.539 176.870 -0.145 0.000 1.005 54 L CA -1.203 53.546 54.840 -0.150 0.000 0.819 54 L CB 1.938 43.884 42.059 -0.187 0.000 1.311 54 L HN 0.132 nan 8.230 nan 0.000 0.423 55 M N 3.310 122.833 119.600 -0.127 0.000 2.188 55 M HA 0.362 4.844 4.480 0.004 0.000 0.354 55 M C -0.320 175.870 176.300 -0.184 0.000 1.342 55 M CA 0.153 55.379 55.300 -0.122 0.000 1.117 55 M CB 0.480 33.037 32.600 -0.072 0.000 1.670 55 M HN 0.482 nan 8.290 nan 0.000 0.466 56 R N 1.207 121.606 120.500 -0.168 0.000 2.799 56 R HA 0.469 4.811 4.340 0.004 0.000 0.270 56 R C -1.220 175.083 176.300 0.006 0.000 1.010 56 R CA -0.649 55.346 56.100 -0.175 0.000 0.916 56 R CB 1.333 31.489 30.300 -0.240 0.000 1.228 56 R HN 0.682 nan 8.270 nan 0.000 0.469 57 c N 0.769 119.493 118.600 0.206 0.000 2.662 57 c HA 0.661 5.233 4.570 0.004 0.000 0.420 57 c C 1.093 175.166 174.090 -0.028 0.000 1.314 57 c CA 0.310 56.672 56.329 0.054 0.000 1.963 57 c CB 0.046 42.583 42.510 0.044 0.000 2.686 57 c HN 0.797 nan 8.230 nan 0.000 0.609 58 G N 0.830 109.584 108.800 -0.078 0.000 2.677 58 G HA2 0.763 4.725 3.960 0.004 0.000 0.291 58 G HA3 0.763 4.725 3.960 0.004 0.000 0.291 58 G C -0.615 174.290 174.900 0.009 0.000 1.435 58 G CA 0.436 45.497 45.100 -0.064 0.000 0.826 58 G HN 1.623 nan 8.290 nan 0.000 0.491 59 G N -1.778 107.027 108.800 0.008 0.000 2.422 59 G HA2 0.448 4.410 3.960 0.004 0.000 0.607 59 G HA3 0.448 4.410 3.960 0.004 0.000 0.607 59 G C -0.012 174.832 174.900 -0.092 0.000 1.270 59 G CA 0.216 45.314 45.100 -0.003 0.000 0.992 59 G HN 2.377 nan 8.290 nan 0.000 0.499 60 C N -2.269 116.939 119.300 -0.153 0.000 2.719 60 C HA 0.824 5.287 4.460 0.004 0.000 0.327 60 C C 1.425 176.305 174.990 -0.183 0.000 1.238 60 C CA -0.063 58.879 59.018 -0.126 0.000 1.727 60 C CB 1.057 28.757 27.740 -0.066 0.000 2.256 60 C HN 1.245 nan 8.230 nan 0.000 0.489 61 c N 0.795 119.365 118.600 -0.049 0.000 3.019 61 c HA 0.308 4.880 4.570 0.004 0.000 0.295 61 c C 0.798 175.032 174.090 0.240 0.000 1.256 61 c CA 0.032 56.418 56.329 0.095 0.000 1.706 61 c CB -1.662 40.870 42.510 0.036 0.000 2.153 61 c HN 0.997 nan 8.230 nan 0.000 0.618 62 N N 2.201 120.984 118.700 0.138 0.000 2.756 62 N HA -0.147 4.595 4.740 0.004 0.000 0.248 62 N C -1.011 174.572 175.510 0.122 0.000 1.062 62 N CA 1.564 54.697 53.050 0.138 0.000 0.696 62 N CB -0.913 37.698 38.487 0.207 0.000 0.946 62 N HN 0.663 nan 8.380 nan 0.000 0.548 63 D N -0.483 119.970 120.400 0.088 0.000 2.878 63 D HA 0.120 4.762 4.640 0.004 0.000 0.211 63 D C 0.444 176.773 176.300 0.047 0.000 1.271 63 D CA -0.315 53.727 54.000 0.070 0.000 0.845 63 D CB 1.024 41.871 40.800 0.078 0.000 1.679 63 D HN -0.175 nan 8.370 nan 0.000 0.536 64 E N 1.546 121.768 120.200 0.037 0.000 2.347 64 E HA 0.032 4.385 4.350 0.004 0.000 0.196 64 E C 1.480 178.091 176.600 0.020 0.000 1.008 64 E CA 0.529 56.944 56.400 0.025 0.000 0.852 64 E CB 0.282 29.996 29.700 0.022 0.000 0.783 64 E HN 0.591 nan 8.360 nan 0.000 0.505 65 G N -0.076 108.738 108.800 0.023 0.000 3.088 65 G HA2 0.198 4.160 3.960 0.004 0.000 0.217 65 G HA3 0.198 4.160 3.960 0.004 0.000 0.217 65 G C 0.626 175.537 174.900 0.018 0.000 1.159 65 G CA -0.194 44.917 45.100 0.018 0.000 0.760 65 G HN 0.004 nan 8.290 nan 0.000 0.550 66 L N 0.386 121.623 121.223 0.023 0.000 2.322 66 L HA 0.650 4.992 4.340 0.004 0.000 0.269 66 L C -0.323 176.549 176.870 0.004 0.000 1.012 66 L CA -0.999 53.853 54.840 0.020 0.000 0.815 66 L CB 2.063 44.147 42.059 0.041 0.000 1.295 66 L HN 0.297 nan 8.230 nan 0.000 0.438 67 E N 0.202 120.397 120.200 -0.009 0.000 2.331 67 E HA 0.275 4.627 4.350 0.004 0.000 0.275 67 E C -1.620 174.952 176.600 -0.047 0.000 0.895 67 E CA -0.868 55.516 56.400 -0.027 0.000 0.753 67 E CB 1.923 31.609 29.700 -0.023 0.000 1.216 67 E HN 0.475 nan 8.360 nan 0.000 0.434 68 c N 3.304 121.863 118.600 -0.069 0.000 2.482 68 c HA 0.567 5.140 4.570 0.004 0.000 0.378 68 c C 0.128 174.173 174.090 -0.075 0.000 1.284 68 c CA 0.024 56.297 56.329 -0.092 0.000 1.826 68 c CB -1.093 41.346 42.510 -0.118 0.000 2.473 68 c HN 0.502 nan 8.230 nan 0.000 0.562 69 V N 4.992 124.856 119.914 -0.083 0.000 2.962 69 V HA 0.788 4.910 4.120 0.004 0.000 0.313 69 V C -2.710 173.297 176.094 -0.145 0.000 1.099 69 V CA -2.157 60.080 62.300 -0.105 0.000 0.971 69 V CB 1.986 33.758 31.823 -0.085 0.000 1.028 69 V HN 0.726 nan 8.190 nan 0.000 0.430 70 P HA 0.242 nan 4.420 nan 0.000 0.276 70 P C 0.324 177.513 177.300 -0.186 0.000 1.235 70 P CA 0.293 63.200 63.100 -0.322 0.000 0.772 70 P CB 1.378 32.617 31.700 -0.768 0.000 0.871 71 T N -1.052 113.432 114.554 -0.117 0.000 3.040 71 T HA 0.221 4.573 4.350 0.004 0.000 0.266 71 T C 0.185 174.855 174.700 -0.051 0.000 1.005 71 T CA -0.096 61.962 62.100 -0.070 0.000 0.906 71 T CB 0.264 69.108 68.868 -0.040 0.000 1.082 71 T HN 0.507 nan 8.240 nan 0.000 0.531 72 E N 0.313 120.481 120.200 -0.054 0.000 2.343 72 E HA 0.367 4.719 4.350 0.004 0.000 0.286 72 E C -1.700 174.899 176.600 -0.001 0.000 0.915 72 E CA -0.453 55.935 56.400 -0.021 0.000 0.784 72 E CB 1.860 31.557 29.700 -0.004 0.000 1.251 72 E HN 0.417 nan 8.360 nan 0.000 0.407 73 E N 1.158 121.368 120.200 0.018 0.000 2.378 73 E HA 0.674 5.026 4.350 0.004 0.000 0.265 73 E C -1.142 175.487 176.600 0.049 0.000 0.932 73 E CA -0.911 55.530 56.400 0.067 0.000 0.795 73 E CB 2.150 31.897 29.700 0.078 0.000 1.296 73 E HN 0.512 nan 8.360 nan 0.000 0.438 74 S N 0.506 116.240 115.700 0.057 0.000 2.636 74 S HA 0.459 4.931 4.470 0.004 0.000 0.266 74 S C -1.490 173.131 174.600 0.034 0.000 1.147 74 S CA -1.072 57.148 58.200 0.034 0.000 0.815 74 S CB 1.009 64.226 63.200 0.027 0.000 1.119 74 S HN 0.468 nan 8.310 nan 0.000 0.470 75 N N -0.391 118.323 118.700 0.024 0.000 2.384 75 N HA 0.802 5.544 4.740 0.004 0.000 0.301 75 N C -1.403 174.126 175.510 0.033 0.000 1.133 75 N CA -0.609 52.456 53.050 0.026 0.000 0.853 75 N CB 1.721 40.211 38.487 0.005 0.000 1.241 75 N HN 0.708 nan 8.380 nan 0.000 0.502 76 I N -0.084 120.522 120.570 0.061 0.000 2.647 76 I HA 0.443 4.615 4.170 0.004 0.000 0.295 76 I C -1.047 175.121 176.117 0.086 0.000 1.078 76 I CA -0.147 61.195 61.300 0.070 0.000 1.048 76 I CB 2.140 40.189 38.000 0.081 0.000 1.239 76 I HN 0.410 nan 8.210 nan 0.000 0.421 77 T N 8.276 122.862 114.554 0.053 0.000 2.794 77 T HA 0.679 5.031 4.350 0.004 0.000 0.280 77 T C -0.425 174.315 174.700 0.067 0.000 0.987 77 T CA -0.421 61.696 62.100 0.030 0.000 0.993 77 T CB 0.755 69.617 68.868 -0.011 0.000 0.939 77 T HN 0.492 nan 8.240 nan 0.000 0.449 78 M N 2.273 121.933 119.600 0.100 0.000 2.518 78 M HA 0.378 4.861 4.480 0.004 0.000 0.300 78 M C -0.546 175.794 176.300 0.067 0.000 1.175 78 M CA -0.888 54.478 55.300 0.110 0.000 0.890 78 M CB 2.687 35.403 32.600 0.193 0.000 1.710 78 M HN 0.368 nan 8.290 nan 0.000 0.453 79 Q N 2.668 122.491 119.800 0.038 0.000 2.323 79 Q HA 0.455 4.797 4.340 0.004 0.000 0.257 79 Q C -1.045 174.975 176.000 0.033 0.000 1.022 79 Q CA 0.024 55.835 55.803 0.014 0.000 0.919 79 Q CB 0.925 29.666 28.738 0.004 0.000 1.220 79 Q HN 0.379 nan 8.270 nan 0.000 0.427 80 I N 2.769 123.357 120.570 0.029 0.000 2.509 80 I HA 0.326 4.498 4.170 0.004 0.000 0.293 80 I C -0.069 176.089 176.117 0.070 0.000 1.020 80 I CA -0.839 60.501 61.300 0.066 0.000 1.088 80 I CB 1.673 39.723 38.000 0.083 0.000 1.267 80 I HN 0.660 nan 8.210 nan 0.000 0.430 81 M N 6.158 125.822 119.600 0.107 0.000 2.185 81 M HA 0.360 4.842 4.480 0.004 0.000 0.357 81 M C -0.551 175.857 176.300 0.179 0.000 1.260 81 M CA -0.001 55.368 55.300 0.115 0.000 1.124 81 M CB 0.618 33.275 32.600 0.095 0.000 1.600 81 M HN 0.507 nan 8.290 nan 0.000 0.467 82 R N 5.065 125.672 120.500 0.179 0.000 2.711 82 R HA 0.740 5.082 4.340 0.004 0.000 0.284 82 R C -1.291 175.113 176.300 0.175 0.000 0.968 82 R CA -0.681 55.513 56.100 0.156 0.000 0.924 82 R CB 1.970 32.333 30.300 0.104 0.000 1.162 82 R HN 0.718 nan 8.270 nan 0.000 0.465 83 I N 1.867 122.491 120.570 0.091 0.000 2.500 83 I HA 0.240 4.412 4.170 0.004 0.000 0.286 83 I C -0.637 175.429 176.117 -0.085 0.000 1.063 83 I CA -0.538 60.766 61.300 0.007 0.000 1.062 83 I CB 2.071 40.039 38.000 -0.054 0.000 1.223 83 I HN 0.359 nan 8.210 nan 0.000 0.435 84 K N 8.655 128.972 120.400 -0.138 0.000 2.347 84 K HA 0.418 4.740 4.320 0.004 0.000 0.262 84 K C -2.415 174.038 176.600 -0.244 0.000 1.052 84 K CA -1.743 54.351 56.287 -0.321 0.000 0.946 84 K CB 1.109 33.357 32.500 -0.420 0.000 1.220 84 K HN 0.171 nan 8.250 nan 0.000 0.450 85 P HA -0.114 nan 4.420 nan 0.000 0.259 85 P C -0.793 176.268 177.300 -0.398 0.000 1.163 85 P CA 0.973 63.827 63.100 -0.410 0.000 0.760 85 P CB 0.115 31.523 31.700 -0.486 0.000 0.762 86 H N 0.114 119.131 119.070 -0.088 0.000 4.123 86 H HA -0.198 4.359 4.556 0.003 0.000 0.146 86 H C 1.178 176.458 175.328 -0.079 0.000 0.800 86 H CA 1.755 57.758 56.048 -0.076 0.000 1.256 86 H CB -1.375 28.343 29.762 -0.072 0.000 0.848 86 H HN 0.517 nan 8.280 nan 0.000 0.462 87 Q N -0.161 119.627 119.800 -0.020 0.000 2.581 87 Q HA 0.413 4.755 4.340 0.004 0.000 0.222 87 Q C 1.216 177.170 176.000 -0.076 0.000 0.904 87 Q CA 0.764 56.540 55.803 -0.045 0.000 0.923 87 Q CB 1.731 30.429 28.738 -0.068 0.000 1.117 87 Q HN 0.351 nan 8.270 nan 0.000 0.618 88 G N 0.130 108.865 108.800 -0.109 0.000 2.559 88 G HA2 0.407 4.369 3.960 0.004 0.000 0.291 88 G HA3 0.407 4.369 3.960 0.004 0.000 0.291 88 G C -2.135 172.676 174.900 -0.149 0.000 1.424 88 G CA -0.404 44.605 45.100 -0.151 0.000 0.786 88 G HN -0.034 nan 8.290 nan 0.000 0.485 89 Q N -0.262 119.427 119.800 -0.185 0.000 2.352 89 Q HA 0.546 4.889 4.340 0.004 0.000 0.270 89 Q C -1.639 174.362 176.000 0.001 0.000 1.006 89 Q CA -0.742 55.025 55.803 -0.060 0.000 0.880 89 Q CB 1.953 30.676 28.738 -0.024 0.000 1.392 89 Q HN 1.139 nan 8.270 nan 0.000 0.401 90 H N 1.802 120.886 119.070 0.024 0.000 2.938 90 H HA 0.473 5.031 4.556 0.003 0.000 0.273 90 H C -0.920 174.421 175.328 0.023 0.000 1.380 90 H CA -0.977 55.083 56.048 0.020 0.000 1.314 90 H CB 0.655 30.427 29.762 0.017 0.000 1.880 90 H HN 0.629 nan 8.280 nan 0.000 0.489 91 I N 0.215 120.825 120.570 0.067 0.000 2.797 91 I HA 0.922 5.094 4.170 0.004 0.000 0.310 91 I C 0.247 176.274 176.117 -0.150 0.000 0.990 91 I CA -0.330 60.954 61.300 -0.026 0.000 1.228 91 I CB 1.584 39.587 38.000 0.006 0.000 1.406 91 I HN 0.913 nan 8.210 nan 0.000 0.534 92 G N 2.417 111.136 108.800 -0.135 0.000 2.430 92 G HA2 0.292 4.254 3.960 0.004 0.000 0.300 92 G HA3 0.292 4.254 3.960 0.004 0.000 0.300 92 G C -1.902 172.930 174.900 -0.112 0.000 1.330 92 G CA -0.839 44.164 45.100 -0.162 0.000 0.813 92 G HN 0.718 nan 8.290 nan 0.000 0.487 93 E N 0.067 120.199 120.200 -0.114 0.000 2.227 93 E HA 0.534 4.886 4.350 0.004 0.000 0.282 93 E C -0.429 176.081 176.600 -0.151 0.000 1.015 93 E CA -0.004 56.337 56.400 -0.099 0.000 0.823 93 E CB 1.662 31.314 29.700 -0.080 0.000 1.081 93 E HN 0.298 nan 8.360 nan 0.000 0.396 94 M N 1.639 121.137 119.600 -0.170 0.000 2.464 94 M HA 0.253 4.736 4.480 0.004 0.000 0.308 94 M C -0.553 175.467 176.300 -0.467 0.000 1.127 94 M CA -0.621 54.465 55.300 -0.357 0.000 0.913 94 M CB 2.505 34.851 32.600 -0.422 0.000 1.689 94 M HN 0.331 nan 8.290 nan 0.000 0.445 95 S N 1.899 117.276 115.700 -0.538 0.000 2.489 95 S HA 0.823 5.296 4.470 0.004 0.000 0.291 95 S C -1.440 172.764 174.600 -0.659 0.000 1.151 95 S CA -0.422 57.529 58.200 -0.415 0.000 1.082 95 S CB 0.531 63.621 63.200 -0.184 0.000 1.019 95 S HN 0.435 nan 8.310 nan 0.000 0.492 96 F N 2.513 122.477 119.950 0.023 0.000 2.588 96 F HA 0.543 5.075 4.527 0.009 0.000 0.314 96 F C -0.309 175.467 175.800 -0.040 0.000 1.069 96 F CA -1.047 56.949 58.000 -0.007 0.000 0.931 96 F CB 1.419 40.406 39.000 -0.020 0.000 1.260 96 F HN 0.421 nan 8.300 nan 0.000 0.465 97 L N 2.634 123.932 121.223 0.125 0.000 2.305 97 L HA 0.444 4.787 4.340 0.004 0.000 0.281 97 L C -0.547 176.311 176.870 -0.020 0.000 1.085 97 L CA 0.282 55.146 54.840 0.039 0.000 0.813 97 L CB 0.651 42.719 42.059 0.015 0.000 1.157 97 L HN 0.616 nan 8.230 nan 0.000 0.436 98 Q N 3.140 122.936 119.800 -0.006 0.000 2.418 98 Q HA 0.453 4.795 4.340 0.004 0.000 0.276 98 Q C -1.308 174.734 176.000 0.070 0.000 1.081 98 Q CA -0.857 54.911 55.803 -0.059 0.000 0.864 98 Q CB 2.098 30.829 28.738 -0.011 0.000 1.384 98 Q HN 0.686 nan 8.270 nan 0.000 0.467 99 H N 0.340 119.394 119.070 -0.027 0.000 2.727 99 H HA 0.238 4.795 4.556 0.002 0.000 0.330 99 H C -0.205 175.106 175.328 -0.028 0.000 0.986 99 H CA -0.373 55.657 56.048 -0.030 0.000 1.251 99 H CB 1.177 30.913 29.762 -0.043 0.000 1.493 99 H HN 0.655 nan 8.280 nan 0.000 0.515 100 N N 1.977 120.735 118.700 0.097 0.000 2.409 100 N HA -0.005 4.737 4.740 0.004 0.000 0.174 100 N C -0.064 175.466 175.510 0.034 0.000 1.037 100 N CA 0.493 53.572 53.050 0.049 0.000 0.898 100 N CB 0.750 39.257 38.487 0.033 0.000 1.010 100 N HN 0.320 nan 8.380 nan 0.000 0.445 101 K N 0.115 120.528 120.400 0.022 0.000 2.498 101 K HA 0.504 4.827 4.320 0.004 0.000 0.254 101 K C -1.799 174.787 176.600 -0.024 0.000 0.933 101 K CA -0.597 55.693 56.287 0.006 0.000 0.806 101 K CB 1.772 34.273 32.500 0.002 0.000 1.301 101 K HN -0.051 nan 8.250 nan 0.000 0.432 102 c N 1.625 120.215 118.600 -0.017 0.000 2.667 102 c HA 0.632 5.205 4.570 0.004 0.000 0.323 102 c C -0.966 173.103 174.090 -0.035 0.000 1.214 102 c CA -0.635 55.666 56.329 -0.045 0.000 1.721 102 c CB 1.520 44.006 42.510 -0.040 0.000 2.275 102 c HN 0.865 nan 8.230 nan 0.000 0.491 103 E N -0.138 120.032 120.200 -0.051 0.000 2.335 103 E HA 0.288 4.640 4.350 0.004 0.000 0.280 103 E C -1.538 175.040 176.600 -0.037 0.000 0.918 103 E CA -0.420 55.963 56.400 -0.028 0.000 0.765 103 E CB 1.538 31.232 29.700 -0.009 0.000 1.218 103 E HN 0.716 nan 8.360 nan 0.000 0.425 104 c N 3.213 121.802 118.600 -0.018 0.000 2.619 104 c HA 0.345 4.917 4.570 0.004 0.000 0.389 104 c C 0.252 174.351 174.090 0.014 0.000 1.314 104 c CA -0.108 56.216 56.329 -0.008 0.000 1.678 104 c CB -1.364 41.177 42.510 0.051 0.000 2.398 104 c HN 0.444 nan 8.230 nan 0.000 0.582 105 R N 3.672 124.170 120.500 -0.003 0.000 2.740 105 R HA 0.532 4.874 4.340 0.004 0.000 0.282 105 R C -2.749 173.552 176.300 0.002 0.000 0.969 105 R CA -2.070 54.030 56.100 0.000 0.000 0.918 105 R CB 0.830 31.123 30.300 -0.012 0.000 1.175 105 R HN 0.280 nan 8.270 nan 0.000 0.464 106 P HA 0.024 nan 4.420 nan 0.000 0.266 106 P C -0.638 176.662 177.300 0.000 0.000 1.195 106 P CA 0.068 63.173 63.100 0.007 0.000 0.768 106 P CB 0.579 32.283 31.700 0.008 0.000 0.838 107 K N 0.000 120.401 120.400 0.001 0.000 2.780 107 K HA 0.000 4.322 4.320 0.004 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 107 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543