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 1tzh_1_V 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 62.316 62.300 0.027 0.000 1.235 14 V CB 0.000 31.840 31.823 0.028 0.000 1.184 15 V N 5.211 125.148 119.914 0.038 0.000 2.368 15 V HA 0.320 4.440 4.120 -0.001 0.000 0.266 15 V C 0.682 176.811 176.094 0.059 0.000 1.045 15 V CA -0.712 61.611 62.300 0.039 0.000 0.899 15 V CB 1.236 33.077 31.823 0.030 0.000 1.006 15 V HN 0.755 nan 8.190 nan 0.000 0.470 16 K N 3.195 123.631 120.400 0.060 0.000 2.414 16 K HA 0.019 4.339 4.320 -0.001 0.000 0.272 16 K C 0.953 177.629 176.600 0.127 0.000 0.993 16 K CA -0.024 56.319 56.287 0.094 0.000 0.964 16 K CB 0.629 33.173 32.500 0.074 0.000 0.925 16 K HN 0.612 nan 8.250 nan 0.000 0.487 17 F N 2.961 122.931 119.950 0.033 0.000 2.091 17 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 17 F C 2.308 178.153 175.800 0.074 0.000 1.103 17 F CA 1.777 59.807 58.000 0.050 0.000 1.228 17 F CB -0.110 38.904 39.000 0.024 0.000 0.984 17 F HN 0.572 nan 8.300 nan 0.000 0.477 18 M N 0.102 119.748 119.600 0.075 0.000 2.082 18 M HA -0.274 4.206 4.480 -0.001 0.000 0.258 18 M C 1.773 178.032 176.300 -0.069 0.000 1.069 18 M CA 2.248 57.532 55.300 -0.026 0.000 1.102 18 M CB -0.432 32.202 32.600 0.057 0.000 1.336 18 M HN 0.119 nan 8.290 nan 0.000 0.404 19 D N -0.648 119.732 120.400 -0.033 0.000 2.117 19 D HA -0.131 4.509 4.640 -0.001 0.000 0.198 19 D C 2.006 178.273 176.300 -0.055 0.000 0.982 19 D CA 1.308 55.290 54.000 -0.029 0.000 0.828 19 D CB -0.419 40.378 40.800 -0.005 0.000 0.967 19 D HN 0.256 nan 8.370 nan 0.000 0.464 20 V N 0.742 120.606 119.914 -0.084 0.000 2.295 20 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 20 V C 2.249 178.264 176.094 -0.132 0.000 1.049 20 V CA 1.428 63.673 62.300 -0.092 0.000 1.024 20 V CB -0.693 31.080 31.823 -0.083 0.000 0.648 20 V HN 0.134 nan 8.190 nan 0.000 0.447 21 Y N 0.664 120.726 120.300 -0.397 0.000 2.114 21 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 21 Y C 2.774 178.592 175.900 -0.136 0.000 1.143 21 Y CA 2.318 60.207 58.100 -0.352 0.000 1.135 21 Y CB -0.289 37.818 38.460 -0.588 0.000 0.980 21 Y HN 0.222 nan 8.280 nan 0.000 0.499 22 Q N -0.303 119.489 119.800 -0.013 0.000 2.135 22 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 22 Q C 2.164 178.133 176.000 -0.051 0.000 0.981 22 Q CA 1.895 57.682 55.803 -0.028 0.000 0.856 22 Q CB -0.052 28.673 28.738 -0.023 0.000 0.902 22 Q HN 0.405 nan 8.270 nan 0.000 0.425 23 R N -0.876 119.595 120.500 -0.048 0.000 2.200 23 R HA 0.026 4.365 4.340 -0.001 0.000 0.208 23 R C 2.134 178.478 176.300 0.073 0.000 1.033 23 R CA 1.165 57.255 56.100 -0.017 0.000 1.000 23 R CB 0.152 30.445 30.300 -0.012 0.000 0.906 23 R HN 0.232 nan 8.270 nan 0.000 0.462 24 S N -0.791 114.909 115.700 0.001 0.000 2.517 24 S HA -0.016 4.454 4.470 -0.001 0.000 0.214 24 S C 0.499 175.089 174.600 -0.017 0.000 0.991 24 S CA -0.518 57.675 58.200 -0.011 0.000 0.906 24 S CB -0.134 63.017 63.200 -0.082 0.000 0.789 24 S HN 0.269 nan 8.310 nan 0.000 0.513 25 Y N 2.398 122.603 120.300 -0.158 0.000 2.411 25 Y HA 0.300 4.850 4.550 -0.001 0.000 0.333 25 Y C 0.812 176.734 175.900 0.036 0.000 1.186 25 Y CA -1.165 56.828 58.100 -0.179 0.000 1.381 25 Y CB 0.366 38.662 38.460 -0.273 0.000 1.273 25 Y HN 0.343 nan 8.280 nan 0.000 0.546 26 c N 9.650 127.862 118.600 -0.647 0.000 1.694 26 c HA 0.003 4.572 4.570 -0.001 0.000 0.433 26 c C -0.275 173.786 174.090 -0.048 0.000 1.519 26 c CA 0.972 57.045 56.329 -0.427 0.000 1.542 26 c CB -2.661 39.468 42.510 -0.636 0.000 2.847 26 c HN 0.985 nan 8.230 nan 0.000 0.589 27 H N 3.682 122.692 119.070 -0.100 0.000 3.024 27 H HA 0.456 5.012 4.556 -0.001 0.000 0.324 27 H C -3.387 171.934 175.328 -0.011 0.000 1.347 27 H CA -1.767 54.265 56.048 -0.027 0.000 1.182 27 H CB 0.700 30.469 29.762 0.012 0.000 1.889 27 H HN 0.278 nan 8.280 nan 0.000 0.528 28 P HA 0.280 nan 4.420 nan 0.000 0.267 28 P C -0.378 176.955 177.300 0.054 0.000 1.209 28 P CA 0.110 63.242 63.100 0.054 0.000 0.763 28 P CB 0.541 32.299 31.700 0.097 0.000 0.816 29 I N 1.179 121.722 120.570 -0.045 0.000 2.619 29 I HA 0.244 4.413 4.170 -0.001 0.000 0.292 29 I C -0.082 176.017 176.117 -0.031 0.000 1.100 29 I CA -1.272 60.008 61.300 -0.034 0.000 1.043 29 I CB 2.028 39.940 38.000 -0.147 0.000 1.239 29 I HN 0.200 nan 8.210 nan 0.000 0.420 30 E N 5.154 125.347 120.200 -0.011 0.000 2.491 30 E HA 0.077 4.427 4.350 -0.001 0.000 0.250 30 E C -1.119 175.455 176.600 -0.042 0.000 1.061 30 E CA 0.411 56.794 56.400 -0.029 0.000 0.942 30 E CB 0.433 30.122 29.700 -0.019 0.000 0.957 30 E HN 0.545 nan 8.360 nan 0.000 0.480 31 T N 5.022 119.540 114.554 -0.060 0.000 2.888 31 T HA 0.402 4.752 4.350 -0.001 0.000 0.284 31 T C -0.255 174.401 174.700 -0.074 0.000 1.017 31 T CA -0.684 61.378 62.100 -0.063 0.000 1.022 31 T CB 0.784 69.610 68.868 -0.069 0.000 1.013 31 T HN 0.386 nan 8.240 nan 0.000 0.465 32 L N 2.733 123.918 121.223 -0.064 0.000 2.272 32 L HA 0.636 4.976 4.340 -0.001 0.000 0.289 32 L C -0.782 176.046 176.870 -0.070 0.000 1.032 32 L CA -0.852 53.944 54.840 -0.072 0.000 0.810 32 L CB 1.270 43.297 42.059 -0.053 0.000 1.205 32 L HN 0.311 nan 8.230 nan 0.000 0.422 33 V N 1.957 121.811 119.914 -0.099 0.000 2.483 33 V HA 0.178 4.298 4.120 -0.001 0.000 0.297 33 V C -0.372 175.676 176.094 -0.076 0.000 1.027 33 V CA -0.747 61.503 62.300 -0.083 0.000 0.855 33 V CB 2.041 33.798 31.823 -0.110 0.000 0.995 33 V HN 0.640 nan 8.190 nan 0.000 0.424 34 D N 2.984 123.380 120.400 -0.006 0.000 2.425 34 D HA 0.168 4.807 4.640 -0.001 0.000 0.247 34 D C 1.136 177.487 176.300 0.085 0.000 1.147 34 D CA 0.272 54.302 54.000 0.050 0.000 0.879 34 D CB 0.931 41.789 40.800 0.097 0.000 1.179 34 D HN 0.470 nan 8.370 nan 0.000 0.456 35 I N 2.960 123.581 120.570 0.084 0.000 2.286 35 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 35 I C 1.768 178.008 176.117 0.204 0.000 1.115 35 I CA 0.640 61.980 61.300 0.067 0.000 1.392 35 I CB -0.190 37.683 38.000 -0.212 0.000 1.065 35 I HN 0.520 nan 8.210 nan 0.000 0.418 36 F N 1.140 121.199 119.950 0.182 0.000 2.325 36 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 36 F C 2.622 178.525 175.800 0.171 0.000 1.090 36 F CA 1.381 59.529 58.000 0.247 0.000 1.392 36 F CB -0.119 39.028 39.000 0.245 0.000 1.053 36 F HN 0.056 nan 8.300 nan 0.000 0.521 37 Q N 0.089 120.061 119.800 0.287 0.000 2.046 37 Q HA -0.193 4.147 4.340 -0.001 0.000 0.200 37 Q C 1.843 177.893 176.000 0.085 0.000 0.975 37 Q CA 1.514 57.417 55.803 0.166 0.000 0.836 37 Q CB -0.077 28.733 28.738 0.119 0.000 0.896 37 Q HN 0.293 nan 8.270 nan 0.000 0.428 38 E N -0.617 119.647 120.200 0.106 0.000 2.358 38 E HA -0.085 4.265 4.350 -0.001 0.000 0.195 38 E C -0.223 176.314 176.600 -0.106 0.000 1.010 38 E CA 0.654 57.079 56.400 0.041 0.000 0.856 38 E CB 0.274 30.089 29.700 0.191 0.000 0.795 38 E HN 0.364 nan 8.360 nan 0.000 0.504 39 Y N -0.315 119.934 120.300 -0.085 0.000 2.584 39 Y HA 0.220 4.770 4.550 -0.001 0.000 0.358 39 Y C -1.758 173.974 175.900 -0.279 0.000 1.028 39 Y CA -1.972 56.034 58.100 -0.156 0.000 1.148 39 Y CB 1.483 39.840 38.460 -0.173 0.000 1.126 39 Y HN -0.030 nan 8.280 nan 0.000 0.658 40 P HA -0.174 nan 4.420 nan 0.000 0.216 40 P C 0.847 177.991 177.300 -0.260 0.000 1.150 40 P CA 1.765 64.744 63.100 -0.202 0.000 0.843 40 P CB 0.518 32.178 31.700 -0.066 0.000 0.787 41 D N -1.062 119.263 120.400 -0.124 0.000 2.213 41 D HA -0.055 4.585 4.640 -0.001 0.000 0.205 41 D C 0.686 176.965 176.300 -0.034 0.000 0.961 41 D CA 0.582 54.550 54.000 -0.054 0.000 0.853 41 D CB -0.650 40.149 40.800 -0.001 0.000 0.967 41 D HN 0.215 nan 8.370 nan 0.000 0.496 42 E N 1.039 121.230 120.200 -0.015 0.000 1.909 42 E HA -0.005 4.344 4.350 -0.001 0.000 0.253 42 E C 1.244 177.924 176.600 0.133 0.000 1.268 42 E CA -0.046 56.427 56.400 0.121 0.000 0.999 42 E CB -0.433 29.397 29.700 0.217 0.000 1.072 42 E HN 0.367 nan 8.360 nan 0.000 0.428 43 I N 0.961 121.615 120.570 0.139 0.000 3.462 43 I HA 0.078 4.247 4.170 -0.001 0.000 0.290 43 I C 1.438 177.617 176.117 0.103 0.000 1.236 43 I CA -0.004 61.420 61.300 0.207 0.000 1.418 43 I CB -0.033 38.070 38.000 0.171 0.000 1.102 43 I HN 0.308 nan 8.210 nan 0.000 0.441 44 E N 0.861 121.051 120.200 -0.017 0.000 2.512 44 E HA -0.018 4.332 4.350 -0.001 0.000 0.195 44 E C -0.598 175.711 176.600 -0.485 0.000 1.083 44 E CA 0.128 56.373 56.400 -0.260 0.000 0.873 44 E CB -0.195 29.292 29.700 -0.356 0.000 0.897 44 E HN 0.556 nan 8.360 nan 0.000 0.514 45 Y N 0.052 120.253 120.300 -0.166 0.000 2.499 45 Y HA 0.517 5.067 4.550 -0.001 0.000 0.347 45 Y C -0.145 175.390 175.900 -0.608 0.000 0.987 45 Y CA -1.094 56.764 58.100 -0.404 0.000 1.044 45 Y CB 1.740 39.878 38.460 -0.536 0.000 1.245 45 Y HN -0.104 nan 8.280 nan 0.000 0.461 46 I N 3.033 123.354 120.570 -0.416 0.000 2.433 46 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 46 I C -1.329 174.559 176.117 -0.382 0.000 1.001 46 I CA -0.638 60.427 61.300 -0.392 0.000 1.119 46 I CB 1.202 39.099 38.000 -0.171 0.000 1.289 46 I HN 0.369 nan 8.210 nan 0.000 0.438 47 F N 5.115 125.131 119.950 0.110 0.000 2.421 47 F HA 0.517 5.043 4.527 -0.001 0.000 0.337 47 F C 0.209 176.038 175.800 0.047 0.000 1.105 47 F CA -0.788 57.258 58.000 0.077 0.000 1.049 47 F CB 1.287 40.337 39.000 0.084 0.000 1.139 47 F HN 0.235 nan 8.300 nan 0.000 0.479 48 K N 5.245 125.776 120.400 0.218 0.000 2.579 48 K HA 0.427 4.746 4.320 -0.001 0.000 0.250 48 K C -2.994 173.663 176.600 0.095 0.000 0.952 48 K CA -1.984 54.375 56.287 0.119 0.000 0.857 48 K CB 1.668 34.211 32.500 0.072 0.000 1.123 48 K HN 0.234 nan 8.250 nan 0.000 0.433 49 P HA 0.010 nan 4.420 nan 0.000 0.274 49 P C 0.269 177.629 177.300 0.100 0.000 1.231 49 P CA -0.258 62.876 63.100 0.057 0.000 0.790 49 P CB 1.348 33.057 31.700 0.015 0.000 0.951 50 S N 0.019 115.784 115.700 0.108 0.000 2.607 50 S HA 0.052 4.521 4.470 -0.001 0.000 0.224 50 S C 0.864 175.517 174.600 0.088 0.000 0.969 50 S CA 0.001 58.300 58.200 0.165 0.000 0.927 50 S CB -1.297 61.988 63.200 0.143 0.000 0.772 50 S HN 0.746 nan 8.310 nan 0.000 0.533 51 C N -0.081 119.225 119.300 0.010 0.000 3.173 51 C HA 0.921 5.381 4.460 -0.001 0.000 0.310 51 C C -0.750 174.164 174.990 -0.127 0.000 1.306 51 C CA -0.500 58.482 59.018 -0.060 0.000 1.426 51 C CB 1.217 28.936 27.740 -0.034 0.000 1.800 51 C HN 0.654 nan 8.230 nan 0.000 0.470 52 V N -1.805 117.980 119.914 -0.215 0.000 3.007 52 V HA 0.888 5.008 4.120 -0.001 0.000 0.311 52 V C -2.947 173.013 176.094 -0.224 0.000 1.120 52 V CA -1.847 60.290 62.300 -0.272 0.000 0.980 52 V CB 1.940 33.439 31.823 -0.540 0.000 1.033 52 V HN 0.905 nan 8.190 nan 0.000 0.429 53 P HA 0.502 nan 4.420 nan 0.000 0.286 53 P C -1.060 176.159 177.300 -0.136 0.000 1.321 53 P CA -0.027 62.999 63.100 -0.124 0.000 0.790 53 P CB 0.805 32.456 31.700 -0.081 0.000 0.897 54 L N 3.967 125.108 121.223 -0.137 0.000 2.365 54 L HA 0.491 4.830 4.340 -0.001 0.000 0.273 54 L C 0.618 177.425 176.870 -0.106 0.000 1.000 54 L CA -1.116 53.646 54.840 -0.129 0.000 0.819 54 L CB 2.038 43.998 42.059 -0.165 0.000 1.284 54 L HN 0.153 nan 8.230 nan 0.000 0.418 55 M N 4.087 123.634 119.600 -0.087 0.000 2.220 55 M HA 0.283 4.762 4.480 -0.001 0.000 0.343 55 M C -0.332 175.899 176.300 -0.115 0.000 1.470 55 M CA 0.312 55.574 55.300 -0.063 0.000 1.161 55 M CB -0.072 32.516 32.600 -0.021 0.000 1.737 55 M HN 0.438 nan 8.290 nan 0.000 0.464 56 R N 1.529 121.981 120.500 -0.080 0.000 2.771 56 R HA 0.451 4.791 4.340 -0.001 0.000 0.274 56 R C -1.151 175.209 176.300 0.101 0.000 0.987 56 R CA -0.648 55.435 56.100 -0.029 0.000 0.908 56 R CB 1.504 31.745 30.300 -0.098 0.000 1.213 56 R HN 0.642 nan 8.270 nan 0.000 0.468 57 c N 1.485 120.259 118.600 0.290 0.000 2.651 57 c HA 0.585 5.155 4.570 -0.001 0.000 0.410 57 c C 1.120 175.178 174.090 -0.055 0.000 1.372 57 c CA 0.008 56.359 56.329 0.037 0.000 1.707 57 c CB -0.467 42.013 42.510 -0.051 0.000 2.501 57 c HN 0.779 nan 8.230 nan 0.000 0.598 58 G N 1.519 110.218 108.800 -0.170 0.000 2.694 58 G HA2 0.822 4.782 3.960 -0.001 0.000 0.290 58 G HA3 0.822 4.782 3.960 -0.001 0.000 0.290 58 G C -0.332 174.412 174.900 -0.261 0.000 1.386 58 G CA 0.328 45.316 45.100 -0.187 0.000 0.872 58 G HN 1.489 nan 8.290 nan 0.000 0.475 59 G N -1.688 106.994 108.800 -0.196 0.000 2.384 59 G HA2 0.415 4.375 3.960 -0.001 0.000 0.204 59 G HA3 0.415 4.375 3.960 -0.001 0.000 0.204 59 G C -0.100 174.690 174.900 -0.182 0.000 1.237 59 G CA 0.293 45.281 45.100 -0.188 0.000 1.060 59 G HN 2.431 nan 8.290 nan 0.000 0.514 60 C N -2.857 116.307 119.300 -0.226 0.000 3.086 60 C HA 0.739 5.199 4.460 -0.001 0.000 0.311 60 C C 1.061 175.881 174.990 -0.284 0.000 1.260 60 C CA -0.064 58.838 59.018 -0.193 0.000 1.426 60 C CB 0.989 28.663 27.740 -0.110 0.000 1.826 60 C HN 1.388 nan 8.230 nan 0.000 0.474 61 c N 1.028 119.523 118.600 -0.176 0.000 3.070 61 c HA 0.248 4.817 4.570 -0.001 0.000 0.280 61 c C 0.816 174.961 174.090 0.091 0.000 1.264 61 c CA -0.118 56.145 56.329 -0.110 0.000 1.690 61 c CB -1.620 40.833 42.510 -0.095 0.000 2.049 61 c HN 1.003 nan 8.230 nan 0.000 0.636 62 N N 2.171 120.916 118.700 0.076 0.000 2.714 62 N HA -0.217 4.522 4.740 -0.001 0.000 0.252 62 N C -0.864 174.735 175.510 0.148 0.000 1.014 62 N CA 1.668 54.806 53.050 0.147 0.000 0.735 62 N CB -1.109 37.541 38.487 0.272 0.000 0.924 62 N HN 0.760 nan 8.380 nan 0.000 0.540 63 D N -1.127 119.331 120.400 0.096 0.000 2.861 63 D HA 0.122 4.762 4.640 -0.001 0.000 0.216 63 D C 0.947 177.277 176.300 0.050 0.000 1.323 63 D CA -0.566 53.484 54.000 0.083 0.000 0.917 63 D CB 0.970 41.829 40.800 0.097 0.000 1.582 63 D HN 0.178 nan 8.370 nan 0.000 0.576 64 E N 1.673 121.899 120.200 0.043 0.000 2.153 64 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 64 E C 1.700 178.313 176.600 0.021 0.000 0.988 64 E CA 0.977 57.394 56.400 0.029 0.000 0.811 64 E CB 0.015 29.731 29.700 0.026 0.000 0.746 64 E HN 0.433 nan 8.360 nan 0.000 0.466 65 G N 1.091 109.905 108.800 0.024 0.000 2.511 65 G HA2 0.079 4.038 3.960 -0.001 0.000 0.217 65 G HA3 0.079 4.038 3.960 -0.001 0.000 0.217 65 G C 0.692 175.599 174.900 0.012 0.000 1.133 65 G CA 0.100 45.210 45.100 0.017 0.000 0.792 65 G HN 0.036 nan 8.290 nan 0.000 0.539 66 L N -0.006 121.225 121.223 0.014 0.000 2.313 66 L HA 0.671 5.010 4.340 -0.001 0.000 0.268 66 L C -0.491 176.368 176.870 -0.018 0.000 1.010 66 L CA -1.036 53.806 54.840 0.003 0.000 0.814 66 L CB 2.038 44.110 42.059 0.021 0.000 1.304 66 L HN 0.285 nan 8.230 nan 0.000 0.441 67 E N -0.166 120.011 120.200 -0.038 0.000 2.343 67 E HA 0.293 4.643 4.350 -0.001 0.000 0.278 67 E C -1.635 174.911 176.600 -0.090 0.000 0.910 67 E CA -0.876 55.487 56.400 -0.060 0.000 0.757 67 E CB 1.804 31.475 29.700 -0.047 0.000 1.218 67 E HN 0.450 nan 8.360 nan 0.000 0.435 68 c N 3.154 121.681 118.600 -0.120 0.000 2.464 68 c HA 0.574 5.144 4.570 -0.001 0.000 0.370 68 c C 0.126 174.139 174.090 -0.130 0.000 1.267 68 c CA 0.048 56.288 56.329 -0.148 0.000 1.781 68 c CB -1.272 41.125 42.510 -0.189 0.000 2.431 68 c HN 0.515 nan 8.230 nan 0.000 0.556 69 V N 5.097 124.931 119.914 -0.133 0.000 3.007 69 V HA 0.799 4.919 4.120 -0.001 0.000 0.311 69 V C -2.721 173.253 176.094 -0.200 0.000 1.120 69 V CA -2.071 60.132 62.300 -0.161 0.000 0.980 69 V CB 1.928 33.680 31.823 -0.119 0.000 1.033 69 V HN 0.688 nan 8.190 nan 0.000 0.429 70 P HA 0.294 nan 4.420 nan 0.000 0.275 70 P C 0.255 177.458 177.300 -0.161 0.000 1.228 70 P CA 0.388 63.289 63.100 -0.332 0.000 0.786 70 P CB 1.347 32.635 31.700 -0.688 0.000 0.927 71 T N -2.286 112.214 114.554 -0.090 0.000 2.975 71 T HA 0.235 4.585 4.350 -0.001 0.000 0.261 71 T C 0.149 174.836 174.700 -0.020 0.000 0.984 71 T CA -0.115 61.957 62.100 -0.046 0.000 0.911 71 T CB 0.100 68.951 68.868 -0.028 0.000 1.127 71 T HN 0.423 nan 8.240 nan 0.000 0.514 72 E N 1.032 121.228 120.200 -0.007 0.000 2.263 72 E HA 0.508 4.857 4.350 -0.001 0.000 0.268 72 E C -1.307 175.322 176.600 0.047 0.000 0.884 72 E CA -0.688 55.722 56.400 0.017 0.000 0.766 72 E CB 2.315 32.028 29.700 0.021 0.000 1.196 72 E HN 0.441 nan 8.360 nan 0.000 0.416 73 E N 1.095 121.327 120.200 0.054 0.000 2.336 73 E HA 0.659 5.008 4.350 -0.001 0.000 0.267 73 E C -0.879 175.753 176.600 0.053 0.000 0.906 73 E CA -0.909 55.546 56.400 0.091 0.000 0.781 73 E CB 2.225 31.991 29.700 0.110 0.000 1.261 73 E HN 0.508 nan 8.360 nan 0.000 0.436 74 S N 1.028 116.756 115.700 0.047 0.000 2.615 74 S HA 0.531 5.000 4.470 -0.001 0.000 0.269 74 S C -1.238 173.374 174.600 0.020 0.000 1.161 74 S CA -1.112 57.104 58.200 0.026 0.000 0.817 74 S CB 1.151 64.366 63.200 0.024 0.000 1.131 74 S HN 0.415 nan 8.310 nan 0.000 0.467 75 N N -0.116 118.592 118.700 0.014 0.000 2.404 75 N HA 0.785 5.524 4.740 -0.001 0.000 0.297 75 N C -1.275 174.252 175.510 0.029 0.000 1.163 75 N CA -0.629 52.431 53.050 0.016 0.000 0.864 75 N CB 1.674 40.158 38.487 -0.005 0.000 1.247 75 N HN 0.794 nan 8.380 nan 0.000 0.510 76 I N -0.256 120.348 120.570 0.058 0.000 2.619 76 I HA 0.423 4.593 4.170 -0.001 0.000 0.292 76 I C -1.086 175.094 176.117 0.104 0.000 1.100 76 I CA -0.316 61.027 61.300 0.071 0.000 1.043 76 I CB 1.686 39.728 38.000 0.071 0.000 1.239 76 I HN 0.380 nan 8.210 nan 0.000 0.420 77 T N 7.881 122.475 114.554 0.066 0.000 2.867 77 T HA 0.633 4.982 4.350 -0.001 0.000 0.282 77 T C -0.526 174.224 174.700 0.084 0.000 1.000 77 T CA -0.467 61.665 62.100 0.053 0.000 1.042 77 T CB 1.299 70.173 68.868 0.009 0.000 0.973 77 T HN 0.499 nan 8.240 nan 0.000 0.465 78 M N 2.095 121.760 119.600 0.109 0.000 2.324 78 M HA 0.274 4.753 4.480 -0.001 0.000 0.288 78 M C -0.773 175.574 176.300 0.078 0.000 1.097 78 M CA -0.629 54.740 55.300 0.115 0.000 0.928 78 M CB 2.793 35.511 32.600 0.196 0.000 1.648 78 M HN 0.517 nan 8.290 nan 0.000 0.460 79 Q N 3.412 123.240 119.800 0.047 0.000 2.313 79 Q HA 0.430 4.769 4.340 -0.001 0.000 0.266 79 Q C -1.005 175.020 176.000 0.042 0.000 0.989 79 Q CA 0.305 56.129 55.803 0.034 0.000 0.890 79 Q CB 1.025 29.777 28.738 0.024 0.000 1.200 79 Q HN 0.404 nan 8.270 nan 0.000 0.396 80 I N 2.802 123.398 120.570 0.043 0.000 2.569 80 I HA 0.238 4.408 4.170 -0.001 0.000 0.290 80 I C -0.501 175.663 176.117 0.078 0.000 1.088 80 I CA -0.802 60.536 61.300 0.063 0.000 1.047 80 I CB 1.901 39.937 38.000 0.060 0.000 1.237 80 I HN 0.619 nan 8.210 nan 0.000 0.421 81 M N 5.893 125.548 119.600 0.091 0.000 2.266 81 M HA 0.204 4.684 4.480 -0.001 0.000 0.340 81 M C 0.168 176.555 176.300 0.144 0.000 1.486 81 M CA 0.021 55.376 55.300 0.091 0.000 1.209 81 M CB -0.597 32.039 32.600 0.061 0.000 1.714 81 M HN 0.295 nan 8.290 nan 0.000 0.459 82 R N 4.376 124.963 120.500 0.144 0.000 2.205 82 R HA 0.534 4.874 4.340 -0.001 0.000 0.342 82 R C -0.405 176.017 176.300 0.203 0.000 1.058 82 R CA -0.235 55.962 56.100 0.162 0.000 0.904 82 R CB 0.426 30.710 30.300 -0.026 0.000 1.089 82 R HN 0.592 nan 8.270 nan 0.000 0.471 83 I N 3.100 123.736 120.570 0.110 0.000 2.325 83 I HA 0.167 4.337 4.170 -0.001 0.000 0.291 83 I C 0.327 176.441 176.117 -0.005 0.000 1.019 83 I CA -0.420 60.910 61.300 0.050 0.000 1.302 83 I CB 1.045 39.042 38.000 -0.006 0.000 1.401 83 I HN 0.322 nan 8.210 nan 0.000 0.485 84 K N 7.931 128.309 120.400 -0.037 0.000 2.264 84 K HA 0.356 4.676 4.320 -0.001 0.000 0.277 84 K C -2.409 174.085 176.600 -0.177 0.000 1.067 84 K CA -1.680 54.500 56.287 -0.179 0.000 0.900 84 K CB 0.979 33.362 32.500 -0.195 0.000 1.124 84 K HN 0.216 nan 8.250 nan 0.000 0.469 85 P HA -0.045 nan 4.420 nan 0.000 0.266 85 P C -0.935 176.102 177.300 -0.437 0.000 1.195 85 P CA 0.388 63.249 63.100 -0.399 0.000 0.768 85 P CB 0.185 31.518 31.700 -0.612 0.000 0.838 86 H N -0.916 118.132 119.070 -0.037 0.000 2.958 86 H HA -0.225 4.331 4.556 -0.001 0.000 0.274 86 H C 0.758 176.070 175.328 -0.028 0.000 1.184 86 H CA 0.643 56.673 56.048 -0.030 0.000 1.143 86 H CB -1.616 28.126 29.762 -0.032 0.000 1.297 86 H HN 0.531 nan 8.280 nan 0.000 0.356 87 Q N -0.932 118.890 119.800 0.036 0.000 2.170 87 Q HA 0.416 4.755 4.340 -0.001 0.000 0.165 87 Q C 0.877 176.888 176.000 0.017 0.000 0.599 87 Q CA 0.469 56.281 55.803 0.015 0.000 0.844 87 Q CB 2.152 30.875 28.738 -0.026 0.000 1.139 87 Q HN 0.381 nan 8.270 nan 0.000 0.388 88 G N 0.671 109.477 108.800 0.010 0.000 2.315 88 G HA2 0.297 4.257 3.960 -0.001 0.000 0.294 88 G HA3 0.297 4.257 3.960 -0.001 0.000 0.294 88 G C -2.096 172.831 174.900 0.045 0.000 1.300 88 G CA -0.515 44.604 45.100 0.033 0.000 0.843 88 G HN 0.179 nan 8.290 nan 0.000 0.527 89 Q N -0.841 119.002 119.800 0.071 0.000 2.456 89 Q HA 0.775 5.115 4.340 -0.001 0.000 0.284 89 Q C -1.860 174.226 176.000 0.144 0.000 1.061 89 Q CA -1.116 54.745 55.803 0.096 0.000 0.799 89 Q CB 3.056 31.826 28.738 0.053 0.000 1.445 89 Q HN 0.691 nan 8.270 nan 0.000 0.411 90 H N 1.081 120.186 119.070 0.058 0.000 3.123 90 H HA 0.343 4.899 4.556 -0.001 0.000 0.346 90 H C -1.303 174.049 175.328 0.041 0.000 1.138 90 H CA -0.552 55.524 56.048 0.046 0.000 1.273 90 H CB 1.813 31.605 29.762 0.051 0.000 1.926 90 H HN 0.879 nan 8.280 nan 0.000 0.524 91 I N 2.439 123.006 120.570 -0.004 0.000 2.993 91 I HA 0.327 4.497 4.170 -0.001 0.000 0.286 91 I C 0.414 176.640 176.117 0.181 0.000 1.215 91 I CA 1.228 62.568 61.300 0.067 0.000 1.393 91 I CB 0.437 38.428 38.000 -0.014 0.000 1.371 91 I HN 0.748 nan 8.210 nan 0.000 0.602 92 G N 5.244 114.095 108.800 0.085 0.000 2.519 92 G HA2 0.269 4.229 3.960 -0.001 0.000 0.292 92 G HA3 0.269 4.229 3.960 -0.001 0.000 0.292 92 G C -1.898 172.997 174.900 -0.008 0.000 1.507 92 G CA -0.734 44.390 45.100 0.041 0.000 0.806 92 G HN 0.581 nan 8.290 nan 0.000 0.523 93 E N 0.187 120.367 120.200 -0.033 0.000 2.266 93 E HA 0.612 4.962 4.350 -0.001 0.000 0.277 93 E C -0.322 176.205 176.600 -0.122 0.000 1.018 93 E CA -0.296 56.075 56.400 -0.048 0.000 0.840 93 E CB 1.797 31.478 29.700 -0.032 0.000 1.082 93 E HN 0.378 nan 8.360 nan 0.000 0.395 94 M N 1.192 120.704 119.600 -0.146 0.000 2.386 94 M HA 0.325 4.804 4.480 -0.001 0.000 0.293 94 M C -0.800 175.248 176.300 -0.421 0.000 1.120 94 M CA -0.685 54.405 55.300 -0.350 0.000 0.909 94 M CB 2.432 34.734 32.600 -0.496 0.000 1.661 94 M HN 0.278 nan 8.290 nan 0.000 0.452 95 S N 1.587 117.000 115.700 -0.479 0.000 2.565 95 S HA 0.856 5.326 4.470 -0.001 0.000 0.290 95 S C -1.224 172.951 174.600 -0.708 0.000 1.150 95 S CA -0.446 57.520 58.200 -0.389 0.000 1.058 95 S CB 0.847 63.949 63.200 -0.164 0.000 1.032 95 S HN 0.439 nan 8.310 nan 0.000 0.510 96 F N 0.978 120.936 119.950 0.014 0.000 2.591 96 F HA 0.452 4.978 4.527 -0.001 0.000 0.309 96 F C -0.462 175.298 175.800 -0.066 0.000 1.098 96 F CA -1.013 56.971 58.000 -0.026 0.000 0.937 96 F CB 1.022 40.007 39.000 -0.024 0.000 1.250 96 F HN 0.304 nan 8.300 nan 0.000 0.447 97 L N 3.036 124.305 121.223 0.077 0.000 2.410 97 L HA 0.300 4.640 4.340 -0.001 0.000 0.273 97 L C -0.411 176.409 176.870 -0.084 0.000 1.152 97 L CA 0.535 55.368 54.840 -0.012 0.000 0.855 97 L CB 0.372 42.409 42.059 -0.036 0.000 1.129 97 L HN 0.593 nan 8.230 nan 0.000 0.463 98 Q N 3.322 123.078 119.800 -0.074 0.000 2.348 98 Q HA 0.389 4.729 4.340 -0.001 0.000 0.271 98 Q C -1.315 174.637 176.000 -0.080 0.000 1.067 98 Q CA -0.778 54.945 55.803 -0.133 0.000 0.839 98 Q CB 1.883 30.597 28.738 -0.041 0.000 1.354 98 Q HN 0.652 nan 8.270 nan 0.000 0.447 99 H N 1.167 120.234 119.070 -0.004 0.000 2.541 99 H HA 0.249 4.804 4.556 -0.001 0.000 0.316 99 H C 0.259 175.587 175.328 -0.000 0.000 1.043 99 H CA -0.687 55.356 56.048 -0.007 0.000 1.232 99 H CB 1.025 30.776 29.762 -0.019 0.000 1.406 99 H HN 0.541 nan 8.280 nan 0.000 0.469 100 N N 1.932 120.705 118.700 0.123 0.000 2.333 100 N HA -0.039 4.700 4.740 -0.001 0.000 0.178 100 N C 0.275 175.823 175.510 0.064 0.000 1.018 100 N CA 0.888 53.982 53.050 0.073 0.000 0.882 100 N CB 0.633 39.151 38.487 0.051 0.000 0.984 100 N HN 0.479 nan 8.380 nan 0.000 0.434 101 K N 0.335 120.769 120.400 0.057 0.000 2.469 101 K HA 0.443 4.763 4.320 -0.001 0.000 0.254 101 K C -1.526 175.079 176.600 0.008 0.000 0.939 101 K CA -0.422 55.887 56.287 0.036 0.000 0.812 101 K CB 2.640 35.154 32.500 0.024 0.000 1.301 101 K HN -0.084 nan 8.250 nan 0.000 0.433 102 c N 1.619 120.224 118.600 0.009 0.000 2.686 102 c HA 0.557 5.126 4.570 -0.001 0.000 0.318 102 c C -0.694 173.388 174.090 -0.014 0.000 1.160 102 c CA -0.811 55.500 56.329 -0.030 0.000 1.396 102 c CB 1.544 44.034 42.510 -0.034 0.000 1.924 102 c HN 0.827 nan 8.230 nan 0.000 0.471 103 E N -0.009 120.166 120.200 -0.042 0.000 2.393 103 E HA 0.462 4.812 4.350 -0.001 0.000 0.273 103 E C -1.351 175.215 176.600 -0.057 0.000 0.918 103 E CA -0.519 55.870 56.400 -0.018 0.000 0.773 103 E CB 1.654 31.357 29.700 0.006 0.000 1.275 103 E HN 0.673 nan 8.360 nan 0.000 0.451 104 c N 2.547 121.126 118.600 -0.035 0.000 2.373 104 c HA 0.455 5.025 4.570 -0.001 0.000 0.354 104 c C -0.114 173.974 174.090 -0.004 0.000 1.249 104 c CA -0.593 55.710 56.329 -0.044 0.000 1.784 104 c CB -1.113 41.388 42.510 -0.015 0.000 2.408 104 c HN 0.375 nan 8.230 nan 0.000 0.542 105 R N 3.085 123.573 120.500 -0.021 0.000 2.854 105 R HA 0.524 4.863 4.340 -0.001 0.000 0.271 105 R C -2.865 173.431 176.300 -0.008 0.000 0.996 105 R CA -2.506 53.588 56.100 -0.010 0.000 0.961 105 R CB 0.779 31.067 30.300 -0.020 0.000 1.182 105 R HN 0.296 nan 8.270 nan 0.000 0.479 106 P HA 0.067 nan 4.420 nan 0.000 0.266 106 P C -0.252 177.044 177.300 -0.007 0.000 1.195 106 P CA 0.040 63.140 63.100 -0.000 0.000 0.768 106 P CB 0.569 32.272 31.700 0.004 0.000 0.838 107 K N 0.000 120.396 120.400 -0.007 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 107 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 107 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543