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 1vpf_1_B 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 0.000 176.113 176.094 0.032 0.000 1.182 14 V CA 0.000 62.317 62.300 0.028 0.000 1.235 14 V CB 0.000 31.842 31.823 0.032 0.000 1.184 15 V N 5.123 125.056 119.914 0.033 0.000 2.479 15 V HA 0.237 5.557 4.120 2.001 0.000 0.281 15 V C 0.743 176.868 176.094 0.051 0.000 1.031 15 V CA -0.537 61.782 62.300 0.031 0.000 1.038 15 V CB 0.703 32.539 31.823 0.021 0.000 0.981 15 V HN 0.703 nan 8.190 nan 0.000 0.478 16 K N 3.539 123.969 120.400 0.050 0.000 2.436 16 K HA 0.044 5.564 4.320 2.001 0.000 0.275 16 K C 0.845 177.506 176.600 0.103 0.000 0.999 16 K CA -0.102 56.234 56.287 0.082 0.000 0.980 16 K CB 0.232 32.771 32.500 0.065 0.000 0.919 16 K HN 0.634 nan 8.250 nan 0.000 0.484 17 F N 2.938 122.910 119.950 0.038 0.000 2.111 17 F HA -0.323 4.012 4.527 -0.320 0.000 0.300 17 F C 1.713 177.567 175.800 0.090 0.000 1.088 17 F CA 1.834 59.869 58.000 0.058 0.000 1.243 17 F CB 0.009 39.030 39.000 0.036 0.000 0.996 17 F HN 0.406 nan 8.300 nan 0.000 0.483 18 M N 0.149 119.714 119.600 -0.059 0.000 2.175 18 M HA -0.169 5.512 4.480 2.001 0.000 0.264 18 M C 1.809 178.048 176.300 -0.103 0.000 1.063 18 M CA 1.443 56.671 55.300 -0.120 0.000 1.119 18 M CB -1.274 31.334 32.600 0.014 0.000 1.377 18 M HN 0.162 nan 8.290 nan 0.000 0.415 19 D N 0.286 120.650 120.400 -0.061 0.000 2.084 19 D HA -0.106 5.734 4.640 2.001 0.000 0.194 19 D C 2.204 178.457 176.300 -0.077 0.000 0.990 19 D CA 1.223 55.194 54.000 -0.049 0.000 0.826 19 D CB -0.518 40.269 40.800 -0.022 0.000 0.971 19 D HN 0.202 nan 8.370 nan 0.000 0.453 20 V N 0.541 120.397 119.914 -0.098 0.000 2.343 20 V HA -0.275 5.046 4.120 2.001 0.000 0.247 20 V C 2.284 178.278 176.094 -0.167 0.000 1.051 20 V CA 1.396 63.633 62.300 -0.105 0.000 1.036 20 V CB -0.870 30.909 31.823 -0.072 0.000 0.654 20 V HN 0.116 nan 8.190 nan 0.000 0.451 21 Y N 0.927 120.989 120.300 -0.395 0.000 2.114 21 Y HA -0.294 5.641 4.550 2.307 0.000 0.284 21 Y C 2.770 178.582 175.900 -0.147 0.000 1.143 21 Y CA 2.275 60.157 58.100 -0.364 0.000 1.135 21 Y CB -0.211 37.850 38.460 -0.666 0.000 0.980 21 Y HN 0.213 nan 8.280 nan 0.000 0.499 22 Q N -0.281 119.481 119.800 -0.063 0.000 2.050 22 Q HA -0.166 5.375 4.340 2.001 0.000 0.202 22 Q C 2.398 178.330 176.000 -0.113 0.000 0.980 22 Q CA 1.784 57.552 55.803 -0.059 0.000 0.840 22 Q CB -0.187 28.530 28.738 -0.036 0.000 0.898 22 Q HN 0.335 nan 8.270 nan 0.000 0.424 23 R N -0.320 120.110 120.500 -0.117 0.000 2.120 23 R HA -0.091 5.449 4.340 2.001 0.000 0.234 23 R C 2.270 178.534 176.300 -0.060 0.000 1.123 23 R CA 1.539 57.569 56.100 -0.118 0.000 0.975 23 R CB -0.124 30.135 30.300 -0.068 0.000 0.866 23 R HN 0.329 nan 8.270 nan 0.000 0.446 24 S N -1.163 114.494 115.700 -0.073 0.000 2.503 24 S HA -0.039 5.632 4.470 2.001 0.000 0.217 24 S C 0.523 175.098 174.600 -0.042 0.000 0.999 24 S CA -0.419 57.758 58.200 -0.039 0.000 0.914 24 S CB -0.165 62.983 63.200 -0.087 0.000 0.782 24 S HN 0.235 nan 8.310 nan 0.000 0.520 25 Y N 2.796 122.977 120.300 -0.199 0.000 2.620 25 Y HA 0.213 5.970 4.550 2.013 0.000 0.330 25 Y C 0.903 176.829 175.900 0.043 0.000 1.186 25 Y CA -1.292 56.700 58.100 -0.180 0.000 1.467 25 Y CB 0.016 38.312 38.460 -0.274 0.000 1.262 25 Y HN 0.396 nan 8.280 nan 0.000 0.550 26 c N 8.805 126.892 118.600 -0.855 0.000 1.694 26 c HA 0.063 5.833 4.570 2.001 0.000 0.433 26 c C -0.196 173.813 174.090 -0.136 0.000 1.519 26 c CA 1.139 57.153 56.329 -0.526 0.000 1.542 26 c CB -2.575 39.510 42.510 -0.708 0.000 2.847 26 c HN 1.094 nan 8.230 nan 0.000 0.589 27 H N 2.772 121.746 119.070 -0.160 0.000 2.969 27 H HA 0.607 6.365 4.556 2.003 0.000 0.304 27 H C -3.416 171.893 175.328 -0.032 0.000 1.400 27 H CA -1.668 54.344 56.048 -0.060 0.000 1.182 27 H CB 0.527 30.275 29.762 -0.023 0.000 1.865 27 H HN 0.244 nan 8.280 nan 0.000 0.512 28 P HA 0.280 nan 4.420 nan 0.000 0.282 28 P C -0.941 176.258 177.300 -0.167 0.000 1.262 28 P CA -0.129 62.925 63.100 -0.078 0.000 0.773 28 P CB 0.681 32.401 31.700 0.033 0.000 0.879 29 I N 1.000 121.427 120.570 -0.238 0.000 2.769 29 I HA 0.295 5.665 4.170 2.001 0.000 0.298 29 I C -0.165 175.880 176.117 -0.121 0.000 1.128 29 I CA -1.254 59.928 61.300 -0.195 0.000 1.031 29 I CB 2.096 39.899 38.000 -0.329 0.000 1.235 29 I HN 0.201 nan 8.210 nan 0.000 0.423 30 E N 4.304 124.459 120.200 -0.074 0.000 2.415 30 E HA 0.146 5.697 4.350 2.001 0.000 0.260 30 E C -1.227 175.320 176.600 -0.089 0.000 1.016 30 E CA 0.311 56.665 56.400 -0.076 0.000 0.924 30 E CB 0.591 30.259 29.700 -0.054 0.000 0.961 30 E HN 0.536 nan 8.360 nan 0.000 0.459 31 T N 5.208 119.697 114.554 -0.108 0.000 2.861 31 T HA 0.334 5.884 4.350 2.001 0.000 0.287 31 T C -0.290 174.339 174.700 -0.118 0.000 1.003 31 T CA -0.672 61.364 62.100 -0.108 0.000 0.977 31 T CB 0.712 69.507 68.868 -0.121 0.000 0.996 31 T HN 0.390 nan 8.240 nan 0.000 0.448 32 L N 3.407 124.570 121.223 -0.102 0.000 2.268 32 L HA 0.488 6.028 4.340 2.001 0.000 0.289 32 L C -0.344 176.457 176.870 -0.115 0.000 1.064 32 L CA -0.700 54.072 54.840 -0.112 0.000 0.824 32 L CB 0.506 42.513 42.059 -0.085 0.000 1.202 32 L HN 0.325 nan 8.230 nan 0.000 0.433 33 V N 2.091 121.911 119.914 -0.157 0.000 2.547 33 V HA 0.237 5.557 4.120 2.001 0.000 0.299 33 V C 0.104 176.108 176.094 -0.151 0.000 1.040 33 V CA -0.785 61.431 62.300 -0.141 0.000 0.913 33 V CB 2.142 33.867 31.823 -0.162 0.000 0.992 33 V HN 0.621 nan 8.190 nan 0.000 0.449 34 D N 2.402 122.752 120.400 -0.083 0.000 2.350 34 D HA 0.221 6.061 4.640 2.001 0.000 0.249 34 D C 1.081 177.328 176.300 -0.089 0.000 1.119 34 D CA -0.128 53.827 54.000 -0.076 0.000 0.886 34 D CB 1.486 42.299 40.800 0.022 0.000 1.195 34 D HN 0.462 nan 8.370 nan 0.000 0.437 35 I N 3.096 123.540 120.570 -0.211 0.000 2.454 35 I HA -0.264 5.106 4.170 2.001 0.000 0.254 35 I C 1.708 177.800 176.117 -0.041 0.000 1.156 35 I CA 0.574 61.750 61.300 -0.206 0.000 1.433 35 I CB -0.164 37.507 38.000 -0.549 0.000 1.082 35 I HN 0.395 nan 8.210 nan 0.000 0.432 36 F N 0.813 120.820 119.950 0.094 0.000 2.186 36 F HA -0.199 5.529 4.527 2.001 0.000 0.299 36 F C 2.689 178.560 175.800 0.119 0.000 1.090 36 F CA 1.214 59.303 58.000 0.149 0.000 1.307 36 F CB -0.948 38.138 39.000 0.144 0.000 1.019 36 F HN 0.104 nan 8.300 nan 0.000 0.489 37 Q N 0.049 120.007 119.800 0.264 0.000 2.170 37 Q HA -0.178 5.363 4.340 2.001 0.000 0.203 37 Q C 1.989 178.067 176.000 0.129 0.000 0.976 37 Q CA 1.410 57.307 55.803 0.157 0.000 0.858 37 Q CB 0.088 28.883 28.738 0.096 0.000 0.907 37 Q HN 0.278 nan 8.270 nan 0.000 0.433 38 E N -0.720 119.578 120.200 0.165 0.000 2.086 38 E HA -0.053 5.497 4.350 2.001 0.000 0.190 38 E C -0.213 176.426 176.600 0.066 0.000 0.975 38 E CA 0.763 57.253 56.400 0.149 0.000 0.813 38 E CB 0.349 30.262 29.700 0.355 0.000 0.768 38 E HN 0.301 nan 8.360 nan 0.000 0.457 39 Y N 0.127 120.479 120.300 0.088 0.000 2.805 39 Y HA 0.253 6.004 4.550 2.001 0.000 0.339 39 Y C -1.837 174.177 175.900 0.190 0.000 1.012 39 Y CA -2.241 55.914 58.100 0.090 0.000 1.262 39 Y CB 1.610 40.092 38.460 0.036 0.000 1.100 39 Y HN -0.017 nan 8.280 nan 0.000 0.559 40 P HA -0.123 nan 4.420 nan 0.000 0.230 40 P C 1.056 178.477 177.300 0.201 0.000 1.158 40 P CA 1.282 64.510 63.100 0.213 0.000 0.769 40 P CB 0.444 32.215 31.700 0.117 0.000 0.807 41 D N -0.236 120.301 120.400 0.229 0.000 2.194 41 D HA -0.127 5.713 4.640 2.001 0.000 0.204 41 D C 1.120 177.585 176.300 0.274 0.000 0.964 41 D CA 0.751 54.873 54.000 0.204 0.000 0.846 41 D CB -0.224 40.690 40.800 0.190 0.000 0.962 41 D HN -0.072 nan 8.370 nan 0.000 0.490 42 E N 0.039 120.500 120.200 0.435 0.000 2.321 42 E HA 0.049 5.600 4.350 2.001 0.000 0.189 42 E C 1.064 178.042 176.600 0.629 0.000 1.125 42 E CA -0.095 56.681 56.400 0.626 0.000 1.005 42 E CB -0.092 30.093 29.700 0.809 0.000 1.140 42 E HN 0.401 nan 8.360 nan 0.000 0.457 43 I N 0.820 121.555 120.570 0.275 0.000 2.567 43 I HA -0.242 5.128 4.170 2.001 0.000 0.257 43 I C 1.887 177.978 176.117 -0.043 0.000 1.184 43 I CA 1.149 62.401 61.300 -0.079 0.000 1.451 43 I CB -1.010 36.868 38.000 -0.203 0.000 1.089 43 I HN 0.403 nan 8.210 nan 0.000 0.441 44 E N 0.559 120.737 120.200 -0.036 0.000 2.153 44 E HA -0.193 5.357 4.350 2.001 0.000 0.194 44 E C 0.121 176.535 176.600 -0.310 0.000 0.988 44 E CA 0.916 57.172 56.400 -0.240 0.000 0.811 44 E CB -0.377 29.074 29.700 -0.415 0.000 0.746 44 E HN 0.401 nan 8.360 nan 0.000 0.466 45 Y N 0.260 120.534 120.300 -0.045 0.000 2.453 45 Y HA 0.477 6.227 4.550 2.001 0.000 0.326 45 Y C 0.269 176.061 175.900 -0.180 0.000 1.186 45 Y CA -1.122 56.832 58.100 -0.243 0.000 1.200 45 Y CB 1.262 39.352 38.460 -0.617 0.000 1.247 45 Y HN -0.123 nan 8.280 nan 0.000 0.482 46 I N 2.878 123.394 120.570 -0.090 0.000 2.355 46 I HA 0.241 5.611 4.170 2.001 0.000 0.288 46 I C -1.088 174.893 176.117 -0.227 0.000 0.999 46 I CA -0.432 60.856 61.300 -0.020 0.000 1.163 46 I CB 0.542 38.569 38.000 0.045 0.000 1.316 46 I HN 0.418 nan 8.210 nan 0.000 0.454 47 F N 5.918 125.835 119.950 -0.055 0.000 2.371 47 F HA 0.456 6.183 4.527 2.002 0.000 0.329 47 F C 0.449 176.195 175.800 -0.090 0.000 1.107 47 F CA -0.429 57.504 58.000 -0.111 0.000 1.137 47 F CB 0.901 39.770 39.000 -0.218 0.000 1.214 47 F HN 0.262 nan 8.300 nan 0.000 0.536 48 K N 4.217 124.704 120.400 0.144 0.000 2.652 48 K HA 0.341 5.862 4.320 2.001 0.000 0.249 48 K C -3.056 173.575 176.600 0.051 0.000 0.986 48 K CA -1.896 54.429 56.287 0.063 0.000 0.867 48 K CB 1.848 34.372 32.500 0.040 0.000 1.201 48 K HN 0.216 nan 8.250 nan 0.000 0.450 49 P HA 0.017 nan 4.420 nan 0.000 0.274 49 P C 0.397 177.683 177.300 -0.023 0.000 1.237 49 P CA -0.202 62.892 63.100 -0.011 0.000 0.793 49 P CB 1.297 32.973 31.700 -0.040 0.000 0.977 50 S N 0.139 115.819 115.700 -0.034 0.000 2.515 50 S HA -0.005 5.665 4.470 2.001 0.000 0.231 50 S C 1.065 175.570 174.600 -0.159 0.000 0.987 50 S CA 0.185 58.336 58.200 -0.082 0.000 0.936 50 S CB -1.201 61.970 63.200 -0.048 0.000 0.766 50 S HN 0.747 nan 8.310 nan 0.000 0.528 51 C N 0.286 119.501 119.300 -0.141 0.000 2.994 51 C HA 0.946 6.606 4.460 2.001 0.000 0.304 51 C C -0.514 174.339 174.990 -0.227 0.000 1.273 51 C CA -0.723 58.184 59.018 -0.184 0.000 1.537 51 C CB 1.239 28.903 27.740 -0.127 0.000 2.001 51 C HN 0.549 nan 8.230 nan 0.000 0.471 52 V N -1.632 118.087 119.914 -0.324 0.000 2.914 52 V HA 0.905 6.226 4.120 2.001 0.000 0.314 52 V C -2.897 173.016 176.094 -0.301 0.000 1.084 52 V CA -1.964 60.112 62.300 -0.373 0.000 0.963 52 V CB 1.937 33.333 31.823 -0.711 0.000 1.025 52 V HN 0.915 nan 8.190 nan 0.000 0.432 53 P HA 0.551 nan 4.420 nan 0.000 0.292 53 P C -1.165 176.030 177.300 -0.175 0.000 1.326 53 P CA -0.174 62.825 63.100 -0.168 0.000 0.787 53 P CB 1.193 32.825 31.700 -0.114 0.000 0.903 54 L N 3.570 124.686 121.223 -0.178 0.000 2.354 54 L HA 0.541 6.081 4.340 2.001 0.000 0.269 54 L C 0.563 177.346 176.870 -0.145 0.000 1.005 54 L CA -1.162 53.581 54.840 -0.162 0.000 0.819 54 L CB 2.048 43.990 42.059 -0.196 0.000 1.311 54 L HN 0.158 nan 8.230 nan 0.000 0.423 55 M N 3.300 122.827 119.600 -0.123 0.000 2.156 55 M HA 0.350 6.030 4.480 2.001 0.000 0.345 55 M C -0.493 175.692 176.300 -0.192 0.000 1.398 55 M CA 0.061 55.296 55.300 -0.109 0.000 1.148 55 M CB 0.318 32.890 32.600 -0.047 0.000 1.663 55 M HN 0.417 nan 8.290 nan 0.000 0.464 56 R N 1.389 121.771 120.500 -0.195 0.000 2.771 56 R HA 0.453 5.994 4.340 2.001 0.000 0.274 56 R C -1.139 175.145 176.300 -0.027 0.000 0.987 56 R CA -0.614 55.325 56.100 -0.267 0.000 0.908 56 R CB 1.617 31.730 30.300 -0.313 0.000 1.213 56 R HN 0.648 nan 8.270 nan 0.000 0.468 57 c N 1.319 120.078 118.600 0.265 0.000 2.648 57 c HA 0.629 6.399 4.570 2.001 0.000 0.419 57 c C 1.167 175.229 174.090 -0.046 0.000 1.352 57 c CA 0.290 56.664 56.329 0.076 0.000 1.816 57 c CB -0.233 42.322 42.510 0.075 0.000 2.598 57 c HN 0.831 nan 8.230 nan 0.000 0.598 58 G N 1.149 109.852 108.800 -0.162 0.000 2.645 58 G HA2 0.790 5.951 3.960 2.001 0.000 0.292 58 G HA3 0.790 5.951 3.960 2.001 0.000 0.292 58 G C -0.464 174.311 174.900 -0.207 0.000 1.415 58 G CA 0.466 45.464 45.100 -0.170 0.000 0.785 58 G HN 1.614 nan 8.290 nan 0.000 0.483 59 G N -1.929 106.780 108.800 -0.152 0.000 2.472 59 G HA2 0.390 5.551 3.960 2.001 0.000 0.205 59 G HA3 0.390 5.551 3.960 2.001 0.000 0.205 59 G C 0.035 174.847 174.900 -0.146 0.000 1.270 59 G CA 0.266 45.288 45.100 -0.130 0.000 0.974 59 G HN 2.448 nan 8.290 nan 0.000 0.542 60 C N -2.047 117.141 119.300 -0.187 0.000 2.898 60 C HA 0.835 6.496 4.460 2.001 0.000 0.304 60 C C 0.411 175.251 174.990 -0.251 0.000 1.237 60 C CA -0.737 58.181 59.018 -0.167 0.000 1.529 60 C CB 0.954 28.648 27.740 -0.076 0.000 2.021 60 C HN 1.264 nan 8.230 nan 0.000 0.474 61 c N 2.923 121.449 118.600 -0.123 0.000 2.319 61 c HA 0.484 6.254 4.570 2.001 0.000 0.335 61 c C 0.211 174.374 174.090 0.121 0.000 1.274 61 c CA -0.191 56.143 56.329 0.008 0.000 1.806 61 c CB 0.070 42.582 42.510 0.004 0.000 2.329 61 c HN 0.879 nan 8.230 nan 0.000 0.524 62 N N 3.677 122.531 118.700 0.257 0.000 2.868 62 N HA 0.251 6.191 4.740 2.001 0.000 0.252 62 N C -0.798 174.818 175.510 0.177 0.000 1.130 62 N CA 0.445 53.633 53.050 0.230 0.000 1.026 62 N CB 0.371 39.078 38.487 0.367 0.000 1.335 62 N HN 0.856 nan 8.380 nan 0.000 0.516 63 D N 0.247 120.719 120.400 0.120 0.000 2.590 63 D HA -0.103 5.737 4.640 2.001 0.000 0.121 63 D C -0.940 175.398 176.300 0.063 0.000 0.991 63 D CA -0.301 53.752 54.000 0.088 0.000 1.462 63 D CB -0.175 40.679 40.800 0.090 0.000 2.533 63 D HN 0.132 nan 8.370 nan 0.000 0.758 64 E N 2.179 122.409 120.200 0.050 0.000 1.774 64 E HA 0.435 5.986 4.350 2.001 0.000 0.265 64 E C 0.723 177.340 176.600 0.029 0.000 1.207 64 E CA 0.661 57.081 56.400 0.034 0.000 1.054 64 E CB -0.106 29.612 29.700 0.029 0.000 1.074 64 E HN 0.587 nan 8.360 nan 0.000 0.433 65 G N 3.299 112.117 108.800 0.029 0.000 3.755 65 G HA2 0.019 5.180 3.960 2.001 0.000 0.180 65 G HA3 0.019 5.180 3.960 2.001 0.000 0.180 65 G C 0.109 175.023 174.900 0.023 0.000 1.374 65 G CA -0.424 44.690 45.100 0.025 0.000 0.860 65 G HN 0.273 nan 8.290 nan 0.000 0.743 66 L N 1.853 123.095 121.223 0.031 0.000 2.379 66 L HA 0.644 6.184 4.340 2.001 0.000 0.269 66 L C -0.049 176.828 176.870 0.010 0.000 1.084 66 L CA -0.685 54.172 54.840 0.029 0.000 0.802 66 L CB 1.565 43.657 42.059 0.054 0.000 1.175 66 L HN 0.489 nan 8.230 nan 0.000 0.448 67 E N 0.917 121.114 120.200 -0.006 0.000 2.340 67 E HA 0.268 5.819 4.350 2.001 0.000 0.273 67 E C -1.484 175.087 176.600 -0.048 0.000 0.891 67 E CA -0.927 55.458 56.400 -0.026 0.000 0.757 67 E CB 1.912 31.600 29.700 -0.020 0.000 1.231 67 E HN 0.482 nan 8.360 nan 0.000 0.439 68 c N 3.440 121.995 118.600 -0.076 0.000 2.540 68 c HA 0.520 6.290 4.570 2.001 0.000 0.377 68 c C -0.043 173.999 174.090 -0.081 0.000 1.274 68 c CA -0.027 56.240 56.329 -0.104 0.000 1.718 68 c CB -0.788 41.632 42.510 -0.150 0.000 2.391 68 c HN 0.538 nan 8.230 nan 0.000 0.565 69 V N 8.793 128.656 119.914 -0.084 0.000 2.962 69 V HA 0.703 6.024 4.120 2.001 0.000 0.313 69 V C -2.159 173.846 176.094 -0.149 0.000 1.099 69 V CA -1.767 60.471 62.300 -0.103 0.000 0.971 69 V CB 3.034 34.810 31.823 -0.078 0.000 1.028 69 V HN 0.796 nan 8.190 nan 0.000 0.430 70 P HA 0.214 nan 4.420 nan 0.000 0.275 70 P C -0.070 177.120 177.300 -0.182 0.000 1.228 70 P CA 0.157 63.057 63.100 -0.334 0.000 0.786 70 P CB 1.117 32.351 31.700 -0.776 0.000 0.927 71 T N -1.961 112.523 114.554 -0.117 0.000 3.043 71 T HA 0.246 5.796 4.350 2.001 0.000 0.272 71 T C 0.114 174.787 174.700 -0.045 0.000 0.990 71 T CA -0.151 61.910 62.100 -0.065 0.000 0.897 71 T CB 0.230 69.078 68.868 -0.034 0.000 1.111 71 T HN 0.524 nan 8.240 nan 0.000 0.529 72 E N 0.318 120.488 120.200 -0.050 0.000 2.343 72 E HA 0.379 5.930 4.350 2.001 0.000 0.286 72 E C -1.709 174.891 176.600 -0.000 0.000 0.915 72 E CA -0.443 55.947 56.400 -0.018 0.000 0.784 72 E CB 1.853 31.554 29.700 0.001 0.000 1.251 72 E HN 0.428 nan 8.360 nan 0.000 0.407 73 E N 1.124 121.334 120.200 0.017 0.000 2.410 73 E HA 0.665 6.215 4.350 2.001 0.000 0.269 73 E C -1.122 175.508 176.600 0.049 0.000 0.937 73 E CA -0.926 55.510 56.400 0.060 0.000 0.793 73 E CB 2.118 31.860 29.700 0.069 0.000 1.314 73 E HN 0.515 nan 8.360 nan 0.000 0.447 74 S N 0.237 115.974 115.700 0.062 0.000 2.643 74 S HA 0.526 6.197 4.470 2.001 0.000 0.270 74 S C -1.217 173.410 174.600 0.045 0.000 1.166 74 S CA -1.096 57.129 58.200 0.042 0.000 0.815 74 S CB 1.156 64.378 63.200 0.037 0.000 1.139 74 S HN 0.471 nan 8.310 nan 0.000 0.472 75 N N -0.545 118.176 118.700 0.034 0.000 2.319 75 N HA 0.756 6.696 4.740 2.001 0.000 0.305 75 N C -1.613 173.925 175.510 0.046 0.000 1.103 75 N CA -0.558 52.514 53.050 0.036 0.000 0.815 75 N CB 1.750 40.246 38.487 0.014 0.000 1.288 75 N HN 0.665 nan 8.380 nan 0.000 0.493 76 I N 0.632 121.248 120.570 0.076 0.000 2.509 76 I HA 0.429 5.799 4.170 2.001 0.000 0.293 76 I C -0.958 175.226 176.117 0.112 0.000 1.020 76 I CA -0.123 61.230 61.300 0.089 0.000 1.088 76 I CB 1.888 39.948 38.000 0.100 0.000 1.267 76 I HN 0.427 nan 8.210 nan 0.000 0.430 77 T N 8.342 122.941 114.554 0.075 0.000 2.797 77 T HA 0.663 6.213 4.350 2.001 0.000 0.279 77 T C -0.381 174.369 174.700 0.083 0.000 0.991 77 T CA -0.469 61.667 62.100 0.060 0.000 0.979 77 T CB 0.898 69.777 68.868 0.018 0.000 0.943 77 T HN 0.479 nan 8.240 nan 0.000 0.444 78 M N 2.195 121.865 119.600 0.118 0.000 2.572 78 M HA 0.388 6.069 4.480 2.001 0.000 0.299 78 M C -0.446 175.896 176.300 0.069 0.000 1.205 78 M CA -0.903 54.459 55.300 0.104 0.000 0.876 78 M CB 2.549 35.238 32.600 0.149 0.000 1.728 78 M HN 0.372 nan 8.290 nan 0.000 0.458 79 Q N 2.708 122.532 119.800 0.041 0.000 2.307 79 Q HA 0.468 6.009 4.340 2.001 0.000 0.259 79 Q C -1.027 174.995 176.000 0.035 0.000 0.998 79 Q CA 0.041 55.860 55.803 0.027 0.000 0.923 79 Q CB 0.972 29.719 28.738 0.016 0.000 1.196 79 Q HN 0.394 nan 8.270 nan 0.000 0.416 80 I N 2.757 123.353 120.570 0.042 0.000 2.569 80 I HA 0.409 5.779 4.170 2.001 0.000 0.296 80 I C -0.040 176.126 176.117 0.082 0.000 1.028 80 I CA -0.804 60.535 61.300 0.065 0.000 1.082 80 I CB 1.825 39.868 38.000 0.071 0.000 1.264 80 I HN 0.597 nan 8.210 nan 0.000 0.429 81 M N 5.502 125.158 119.600 0.094 0.000 2.318 81 M HA 0.528 6.209 4.480 2.001 0.000 0.347 81 M C -0.230 176.116 176.300 0.077 0.000 1.175 81 M CA -0.564 54.780 55.300 0.074 0.000 1.075 81 M CB 1.819 34.450 32.600 0.050 0.000 1.614 81 M HN 0.524 nan 8.290 nan 0.000 0.456 82 R N 2.469 122.956 120.500 -0.021 0.000 2.651 82 R HA 0.837 6.377 4.340 2.001 0.000 0.278 82 R C -1.876 174.332 176.300 -0.153 0.000 1.010 82 R CA -0.803 55.151 56.100 -0.243 0.000 0.896 82 R CB 1.937 31.890 30.300 -0.579 0.000 1.211 82 R HN 0.854 nan 8.270 nan 0.000 0.456 83 I N 1.785 122.273 120.570 -0.135 0.000 2.619 83 I HA 0.425 5.795 4.170 2.001 0.000 0.292 83 I C -1.041 175.052 176.117 -0.039 0.000 1.100 83 I CA -1.048 60.212 61.300 -0.066 0.000 1.043 83 I CB 2.263 40.245 38.000 -0.029 0.000 1.239 83 I HN 0.605 nan 8.210 nan 0.000 0.420 84 K N 7.786 128.150 120.400 -0.060 0.000 2.143 84 K HA 0.465 5.986 4.320 2.001 0.000 0.272 84 K C -2.460 174.086 176.600 -0.090 0.000 1.001 84 K CA -1.631 54.589 56.287 -0.111 0.000 0.915 84 K CB 1.279 33.692 32.500 -0.145 0.000 1.047 84 K HN 0.374 nan 8.250 nan 0.000 0.458 85 P HA -0.029 nan 4.420 nan 0.000 0.263 85 P C -0.469 176.770 177.300 -0.102 0.000 1.195 85 P CA 0.542 63.545 63.100 -0.162 0.000 0.762 85 P CB 0.388 31.933 31.700 -0.260 0.000 0.799 86 H N -1.127 117.926 119.070 -0.028 0.000 4.291 86 H HA -0.150 5.606 4.556 2.001 0.000 0.127 86 H C 0.327 175.648 175.328 -0.012 0.000 0.703 86 H CA 1.357 57.394 56.048 -0.018 0.000 1.250 86 H CB -1.819 27.931 29.762 -0.020 0.000 0.705 86 H HN 0.477 nan 8.280 nan 0.000 0.553 87 Q N 0.194 120.047 119.800 0.088 0.000 2.237 87 Q HA 0.602 6.143 4.340 2.001 0.000 0.219 87 Q C 1.264 177.300 176.000 0.059 0.000 0.999 87 Q CA 0.304 56.139 55.803 0.053 0.000 0.959 87 Q CB 0.799 29.538 28.738 0.001 0.000 1.173 87 Q HN 0.439 nan 8.270 nan 0.000 0.527 88 G N 0.142 108.999 108.800 0.096 0.000 2.572 88 G HA2 0.156 5.317 3.960 2.001 0.000 0.261 88 G HA3 0.156 5.317 3.960 2.001 0.000 0.261 88 G C -0.667 174.341 174.900 0.179 0.000 1.197 88 G CA -0.473 44.705 45.100 0.129 0.000 0.870 88 G HN 0.298 nan 8.290 nan 0.000 0.548 89 Q N 0.158 120.048 119.800 0.150 0.000 2.332 89 Q HA 0.150 5.690 4.340 2.001 0.000 0.263 89 Q C -0.255 175.908 176.000 0.272 0.000 0.979 89 Q CA 0.498 56.388 55.803 0.144 0.000 0.885 89 Q CB 0.617 29.402 28.738 0.079 0.000 1.218 89 Q HN 0.641 nan 8.270 nan 0.000 0.405 90 H N 1.640 120.703 119.070 -0.010 0.000 2.569 90 H HA 0.553 6.309 4.556 2.001 0.000 0.357 90 H C -0.644 174.671 175.328 -0.022 0.000 1.153 90 H CA -0.861 55.176 56.048 -0.017 0.000 1.193 90 H CB 2.251 31.995 29.762 -0.029 0.000 1.602 90 H HN 0.479 nan 8.280 nan 0.000 0.523 91 I N 1.588 122.196 120.570 0.064 0.000 2.545 91 I HA 0.542 5.912 4.170 2.001 0.000 0.292 91 I C -0.499 175.626 176.117 0.014 0.000 1.040 91 I CA -0.104 61.216 61.300 0.034 0.000 1.068 91 I CB 1.568 39.577 38.000 0.015 0.000 1.251 91 I HN 0.770 nan 8.210 nan 0.000 0.424 92 G N 5.215 114.023 108.800 0.013 0.000 2.782 92 G HA2 0.462 5.622 3.960 2.001 0.000 0.304 92 G HA3 0.462 5.622 3.960 2.001 0.000 0.304 92 G C -1.810 173.082 174.900 -0.013 0.000 1.315 92 G CA -0.539 44.557 45.100 -0.007 0.000 0.791 92 G HN 0.523 nan 8.290 nan 0.000 0.519 93 E N -0.080 120.101 120.200 -0.032 0.000 2.183 93 E HA 0.594 6.144 4.350 2.001 0.000 0.271 93 E C -0.729 175.814 176.600 -0.094 0.000 0.919 93 E CA -0.381 55.995 56.400 -0.039 0.000 0.781 93 E CB 2.254 31.937 29.700 -0.028 0.000 1.140 93 E HN 0.278 nan 8.360 nan 0.000 0.402 94 M N 1.332 120.858 119.600 -0.125 0.000 2.393 94 M HA 0.368 6.049 4.480 2.001 0.000 0.299 94 M C -0.849 175.243 176.300 -0.347 0.000 1.103 94 M CA -0.695 54.419 55.300 -0.311 0.000 0.910 94 M CB 2.442 34.754 32.600 -0.480 0.000 1.659 94 M HN 0.305 nan 8.290 nan 0.000 0.445 95 S N 1.830 117.302 115.700 -0.381 0.000 2.475 95 S HA 0.807 6.477 4.470 2.001 0.000 0.298 95 S C -1.199 173.071 174.600 -0.550 0.000 1.119 95 S CA -0.512 57.509 58.200 -0.297 0.000 1.085 95 S CB 0.876 64.008 63.200 -0.115 0.000 1.028 95 S HN 0.414 nan 8.310 nan 0.000 0.489 96 F N 1.297 121.268 119.950 0.035 0.000 2.561 96 F HA 0.525 6.253 4.527 2.001 0.000 0.321 96 F C -0.262 175.521 175.800 -0.027 0.000 1.065 96 F CA -1.088 56.913 58.000 0.001 0.000 0.934 96 F CB 0.947 39.937 39.000 -0.018 0.000 1.215 96 F HN 0.288 nan 8.300 nan 0.000 0.471 97 L N 2.952 124.251 121.223 0.127 0.000 2.361 97 L HA 0.296 5.837 4.340 2.001 0.000 0.278 97 L C -0.408 176.479 176.870 0.029 0.000 1.113 97 L CA 0.359 55.239 54.840 0.066 0.000 0.849 97 L CB 0.252 42.344 42.059 0.054 0.000 1.155 97 L HN 0.548 nan 8.230 nan 0.000 0.452 98 Q N 3.683 123.512 119.800 0.048 0.000 2.301 98 Q HA 0.383 5.924 4.340 2.001 0.000 0.267 98 Q C -1.211 174.878 176.000 0.147 0.000 1.035 98 Q CA -0.739 55.065 55.803 0.001 0.000 0.856 98 Q CB 1.966 30.714 28.738 0.017 0.000 1.337 98 Q HN 0.637 nan 8.270 nan 0.000 0.450 99 H N 1.128 120.192 119.070 -0.011 0.000 2.541 99 H HA 0.201 5.957 4.556 2.000 0.000 0.316 99 H C -0.137 175.184 175.328 -0.011 0.000 1.043 99 H CA -0.429 55.609 56.048 -0.016 0.000 1.232 99 H CB 0.985 30.729 29.762 -0.031 0.000 1.406 99 H HN 0.630 nan 8.280 nan 0.000 0.469 100 N N 1.993 120.759 118.700 0.110 0.000 2.325 100 N HA 0.026 5.966 4.740 2.001 0.000 0.182 100 N C -0.238 175.302 175.510 0.051 0.000 1.088 100 N CA 0.345 53.433 53.050 0.064 0.000 0.879 100 N CB 0.754 39.268 38.487 0.046 0.000 0.983 100 N HN 0.394 nan 8.380 nan 0.000 0.471 101 K N -0.186 120.238 120.400 0.039 0.000 2.557 101 K HA 0.484 6.005 4.320 2.001 0.000 0.257 101 K C -1.801 174.796 176.600 -0.005 0.000 0.933 101 K CA -0.570 55.732 56.287 0.024 0.000 0.820 101 K CB 1.424 33.934 32.500 0.016 0.000 1.330 101 K HN -0.063 nan 8.250 nan 0.000 0.432 102 c N 1.203 119.805 118.600 0.003 0.000 2.771 102 c HA 0.725 6.495 4.570 2.001 0.000 0.333 102 c C -0.934 173.149 174.090 -0.012 0.000 1.267 102 c CA -0.624 55.686 56.329 -0.032 0.000 1.721 102 c CB 1.690 44.177 42.510 -0.039 0.000 2.222 102 c HN 0.948 nan 8.230 nan 0.000 0.485 103 E N -0.501 119.680 120.200 -0.032 0.000 2.378 103 E HA 0.380 5.931 4.350 2.001 0.000 0.283 103 E C -1.684 174.907 176.600 -0.015 0.000 0.979 103 E CA -0.413 55.988 56.400 0.003 0.000 0.795 103 E CB 1.449 31.157 29.700 0.012 0.000 1.221 103 E HN 0.786 nan 8.360 nan 0.000 0.428 104 c N 3.216 121.831 118.600 0.025 0.000 2.514 104 c HA 0.578 6.349 4.570 2.001 0.000 0.392 104 c C 0.107 174.217 174.090 0.034 0.000 1.294 104 c CA -0.166 56.176 56.329 0.021 0.000 1.957 104 c CB -0.820 41.746 42.510 0.094 0.000 2.541 104 c HN 0.557 nan 8.230 nan 0.000 0.569 105 R N 3.236 123.744 120.500 0.013 0.000 2.734 105 R HA 0.467 6.007 4.340 2.001 0.000 0.271 105 R C -2.835 173.470 176.300 0.009 0.000 1.021 105 R CA -1.331 54.777 56.100 0.013 0.000 0.893 105 R CB 1.703 32.004 30.300 0.001 0.000 1.244 105 R HN 0.396 nan 8.270 nan 0.000 0.464 106 P HA 0.003 nan 4.420 nan 0.000 0.270 106 P C -1.017 176.285 177.300 0.003 0.000 1.227 106 P CA 0.127 63.233 63.100 0.009 0.000 0.788 106 P CB 0.757 32.463 31.700 0.010 0.000 0.926 107 K N 0.000 120.402 120.400 0.004 0.000 2.780 107 K HA 0.000 5.520 4.320 2.001 0.000 0.191 107 K CA 0.000 56.288 56.287 0.001 0.000 0.838 107 K CB 0.000 32.501 32.500 0.002 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543