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 1mkg_1_D DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRAGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKAE 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 0.034 0.000 1.182 14 V CA 0.000 62.317 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 3.575 123.512 119.914 0.037 0.000 2.530 15 V HA 0.312 4.424 4.120 -0.015 0.000 0.282 15 V C 0.508 176.638 176.094 0.060 0.000 1.048 15 V CA -0.610 61.714 62.300 0.039 0.000 0.997 15 V CB 0.975 32.817 31.823 0.031 0.000 0.987 15 V HN 0.815 nan 8.190 nan 0.000 0.477 16 K N 3.078 123.514 120.400 0.061 0.000 2.350 16 K HA 0.148 4.459 4.320 -0.015 0.000 0.279 16 K C 0.756 177.430 176.600 0.124 0.000 1.027 16 K CA -0.227 56.117 56.287 0.095 0.000 0.969 16 K CB 0.492 33.038 32.500 0.076 0.000 0.954 16 K HN 0.611 nan 8.250 nan 0.000 0.474 17 F N 3.420 123.388 119.950 0.031 0.000 2.063 17 F HA -0.351 4.168 4.527 -0.014 0.000 0.298 17 F C 2.186 178.030 175.800 0.072 0.000 1.105 17 F CA 2.018 60.047 58.000 0.048 0.000 1.215 17 F CB -0.122 38.886 39.000 0.012 0.000 0.972 17 F HN 0.635 nan 8.300 nan 0.000 0.483 18 M N -0.034 119.642 119.600 0.126 0.000 2.149 18 M HA -0.247 4.224 4.480 -0.015 0.000 0.261 18 M C 1.608 177.898 176.300 -0.016 0.000 1.064 18 M CA 2.274 57.588 55.300 0.024 0.000 1.102 18 M CB -0.408 32.234 32.600 0.070 0.000 1.369 18 M HN 0.117 nan 8.290 nan 0.000 0.408 19 D N -0.262 120.136 120.400 -0.004 0.000 2.091 19 D HA -0.119 4.512 4.640 -0.015 0.000 0.199 19 D C 2.091 178.369 176.300 -0.037 0.000 0.980 19 D CA 1.693 55.686 54.000 -0.011 0.000 0.831 19 D CB -0.596 40.207 40.800 0.005 0.000 0.987 19 D HN 0.301 nan 8.370 nan 0.000 0.460 20 V N 0.818 120.700 119.914 -0.054 0.000 2.282 20 V HA -0.304 3.807 4.120 -0.015 0.000 0.249 20 V C 2.303 178.329 176.094 -0.115 0.000 1.057 20 V CA 1.624 63.881 62.300 -0.071 0.000 1.032 20 V CB -0.906 30.877 31.823 -0.067 0.000 0.645 20 V HN 0.151 nan 8.190 nan 0.000 0.447 21 Y N 0.637 120.719 120.300 -0.364 0.000 2.128 21 Y HA -0.325 4.217 4.550 -0.014 0.000 0.284 21 Y C 2.868 178.672 175.900 -0.159 0.000 1.154 21 Y CA 2.508 60.387 58.100 -0.368 0.000 1.149 21 Y CB -0.179 37.879 38.460 -0.669 0.000 0.976 21 Y HN 0.275 nan 8.280 nan 0.000 0.505 22 Q N -0.332 119.467 119.800 -0.003 0.000 2.123 22 Q HA -0.143 4.188 4.340 -0.015 0.000 0.199 22 Q C 2.323 178.267 176.000 -0.092 0.000 0.966 22 Q CA 1.136 56.916 55.803 -0.037 0.000 0.845 22 Q CB -0.076 28.652 28.738 -0.017 0.000 0.907 22 Q HN 0.407 nan 8.270 nan 0.000 0.439 23 R N -0.054 120.397 120.500 -0.083 0.000 2.115 23 R HA -0.053 4.278 4.340 -0.015 0.000 0.230 23 R C 2.152 178.424 176.300 -0.046 0.000 1.111 23 R CA 1.433 57.483 56.100 -0.083 0.000 0.976 23 R CB 0.004 30.284 30.300 -0.033 0.000 0.870 23 R HN 0.281 nan 8.270 nan 0.000 0.445 24 S N -1.063 114.605 115.700 -0.052 0.000 2.605 24 S HA -0.002 4.459 4.470 -0.015 0.000 0.217 24 S C 0.161 174.729 174.600 -0.053 0.000 0.958 24 S CA -0.495 57.687 58.200 -0.030 0.000 0.919 24 S CB -0.159 62.999 63.200 -0.069 0.000 0.780 24 S HN 0.235 nan 8.310 nan 0.000 0.507 25 Y N 2.270 122.466 120.300 -0.173 0.000 2.393 25 Y HA 0.337 4.878 4.550 -0.014 0.000 0.338 25 Y C 0.772 176.672 175.900 -0.000 0.000 1.029 25 Y CA -1.451 56.549 58.100 -0.166 0.000 1.239 25 Y CB 0.243 38.553 38.460 -0.249 0.000 1.170 25 Y HN 0.360 nan 8.280 nan 0.000 0.515 26 c N 8.806 127.072 118.600 -0.558 0.000 1.233 26 c HA -0.016 4.545 4.570 -0.015 0.000 0.483 26 c C -0.102 174.052 174.090 0.106 0.000 1.412 26 c CA 1.374 57.546 56.329 -0.262 0.000 1.751 26 c CB -2.533 39.691 42.510 -0.477 0.000 3.181 26 c HN 1.122 nan 8.230 nan 0.000 0.573 27 H N 2.609 121.640 119.070 -0.065 0.000 2.917 27 H HA 0.601 5.149 4.556 -0.014 0.000 0.299 27 H C -3.370 171.960 175.328 0.002 0.000 1.418 27 H CA -1.752 54.295 56.048 -0.002 0.000 1.138 27 H CB 0.579 30.359 29.762 0.030 0.000 1.830 27 H HN 0.212 nan 8.280 nan 0.000 0.514 28 P HA 0.234 nan 4.420 nan 0.000 0.282 28 P C -1.125 176.015 177.300 -0.267 0.000 1.274 28 P CA -0.080 62.953 63.100 -0.113 0.000 0.770 28 P CB 0.541 32.249 31.700 0.012 0.000 0.867 29 I N 1.762 122.150 120.570 -0.303 0.000 2.509 29 I HA 0.283 4.444 4.170 -0.015 0.000 0.293 29 I C 0.063 176.090 176.117 -0.150 0.000 1.020 29 I CA -1.309 59.831 61.300 -0.267 0.000 1.088 29 I CB 1.672 39.469 38.000 -0.339 0.000 1.267 29 I HN 0.216 nan 8.210 nan 0.000 0.430 30 E N 4.586 124.726 120.200 -0.101 0.000 2.585 30 E HA 0.104 4.445 4.350 -0.015 0.000 0.252 30 E C -1.160 175.379 176.600 -0.102 0.000 0.981 30 E CA 0.565 56.911 56.400 -0.089 0.000 0.943 30 E CB 0.326 29.990 29.700 -0.061 0.000 0.923 30 E HN 0.656 nan 8.360 nan 0.000 0.486 31 T N 5.328 119.809 114.554 -0.122 0.000 2.886 31 T HA 0.329 4.670 4.350 -0.015 0.000 0.292 31 T C -0.373 174.242 174.700 -0.142 0.000 1.012 31 T CA -0.708 61.316 62.100 -0.127 0.000 0.982 31 T CB 0.722 69.503 68.868 -0.145 0.000 1.018 31 T HN 0.396 nan 8.240 nan 0.000 0.451 32 L N 3.209 124.355 121.223 -0.128 0.000 2.278 32 L HA 0.508 4.840 4.340 -0.015 0.000 0.287 32 L C -0.406 176.356 176.870 -0.180 0.000 1.072 32 L CA -0.625 54.127 54.840 -0.145 0.000 0.819 32 L CB 0.609 42.603 42.059 -0.107 0.000 1.176 32 L HN 0.344 nan 8.230 nan 0.000 0.435 33 V N 2.238 122.006 119.914 -0.244 0.000 2.513 33 V HA 0.259 4.370 4.120 -0.015 0.000 0.299 33 V C -0.272 175.598 176.094 -0.372 0.000 1.035 33 V CA -0.996 61.127 62.300 -0.294 0.000 0.889 33 V CB 1.981 33.621 31.823 -0.305 0.000 0.988 33 V HN 0.555 nan 8.190 nan 0.000 0.440 34 D N 3.653 123.772 120.400 -0.467 0.000 2.383 34 D HA 0.236 4.868 4.640 -0.015 0.000 0.252 34 D C 1.315 177.234 176.300 -0.634 0.000 1.166 34 D CA 0.037 53.619 54.000 -0.697 0.000 0.879 34 D CB 1.710 41.604 40.800 -1.510 0.000 1.164 34 D HN 0.385 nan 8.370 nan 0.000 0.462 35 I N 1.828 122.175 120.570 -0.373 0.000 2.335 35 I HA -0.313 3.848 4.170 -0.015 0.000 0.251 35 I C 2.130 178.250 176.117 0.006 0.000 1.129 35 I CA 1.059 62.270 61.300 -0.149 0.000 1.402 35 I CB -0.326 37.584 38.000 -0.151 0.000 1.069 35 I HN 0.390 nan 8.210 nan 0.000 0.424 36 F N 1.159 121.184 119.950 0.125 0.000 2.293 36 F HA -0.163 4.352 4.527 -0.020 0.000 0.300 36 F C 2.423 178.289 175.800 0.110 0.000 1.086 36 F CA 1.084 59.187 58.000 0.171 0.000 1.375 36 F CB -1.213 37.886 39.000 0.165 0.000 1.045 36 F HN 0.065 nan 8.300 nan 0.000 0.516 37 Q N 0.473 120.141 119.800 -0.221 0.000 2.230 37 Q HA -0.124 4.207 4.340 -0.015 0.000 0.202 37 Q C 1.510 177.474 176.000 -0.062 0.000 0.963 37 Q CA 1.445 57.198 55.803 -0.084 0.000 0.866 37 Q CB -0.028 28.534 28.738 -0.293 0.000 0.931 37 Q HN 0.501 nan 8.270 nan 0.000 0.452 38 E N -0.655 119.488 120.200 -0.096 0.000 2.276 38 E HA -0.025 4.316 4.350 -0.015 0.000 0.193 38 E C -0.176 176.178 176.600 -0.411 0.000 0.983 38 E CA 0.513 56.776 56.400 -0.228 0.000 0.861 38 E CB 0.461 30.061 29.700 -0.166 0.000 0.817 38 E HN 0.400 nan 8.360 nan 0.000 0.485 39 Y N 1.069 121.409 120.300 0.066 0.000 2.470 39 Y HA 0.206 4.749 4.550 -0.013 0.000 0.352 39 Y C -1.667 174.336 175.900 0.171 0.000 0.967 39 Y CA -1.700 56.451 58.100 0.085 0.000 1.121 39 Y CB 1.198 39.677 38.460 0.032 0.000 1.149 39 Y HN -0.030 nan 8.280 nan 0.000 0.641 40 P HA -0.179 nan 4.420 nan 0.000 0.221 40 P C 0.606 178.036 177.300 0.216 0.000 1.145 40 P CA 1.531 64.775 63.100 0.241 0.000 0.795 40 P CB 0.572 32.373 31.700 0.168 0.000 0.775 41 D N 0.442 120.969 120.400 0.213 0.000 2.269 41 D HA -0.080 4.551 4.640 -0.015 0.000 0.208 41 D C 0.893 177.332 176.300 0.232 0.000 0.963 41 D CA 0.796 54.907 54.000 0.185 0.000 0.864 41 D CB -0.050 40.851 40.800 0.168 0.000 0.936 41 D HN 0.420 nan 8.370 nan 0.000 0.505 42 E N 1.059 121.457 120.200 0.331 0.000 2.351 42 E HA 0.053 4.394 4.350 -0.015 0.000 0.236 42 E C 1.811 178.640 176.600 0.381 0.000 1.341 42 E CA -0.242 56.417 56.400 0.431 0.000 1.579 42 E CB -0.086 29.953 29.700 0.566 0.000 1.393 42 E HN 0.473 nan 8.360 nan 0.000 0.438 43 I N -0.744 119.958 120.570 0.219 0.000 2.454 43 I HA -0.224 3.938 4.170 -0.015 0.000 0.254 43 I C 2.020 178.135 176.117 -0.002 0.000 1.156 43 I CA 1.026 62.394 61.300 0.114 0.000 1.433 43 I CB -0.378 37.657 38.000 0.058 0.000 1.082 43 I HN 0.044 nan 8.210 nan 0.000 0.432 44 E N 1.334 121.485 120.200 -0.081 0.000 2.472 44 E HA -0.132 4.209 4.350 -0.015 0.000 0.200 44 E C -0.202 176.084 176.600 -0.524 0.000 1.046 44 E CA 0.550 56.772 56.400 -0.297 0.000 0.871 44 E CB -0.561 28.916 29.700 -0.372 0.000 0.806 44 E HN 0.621 nan 8.360 nan 0.000 0.533 45 Y N 0.106 120.291 120.300 -0.190 0.000 2.496 45 Y HA 0.511 5.047 4.550 -0.024 0.000 0.331 45 Y C 0.499 176.133 175.900 -0.444 0.000 1.140 45 Y CA -1.039 56.826 58.100 -0.393 0.000 1.166 45 Y CB 1.385 39.415 38.460 -0.717 0.000 1.249 45 Y HN -0.206 nan 8.280 nan 0.000 0.479 46 I N 2.370 122.771 120.570 -0.281 0.000 2.404 46 I HA 0.312 4.473 4.170 -0.015 0.000 0.293 46 I C -1.179 174.777 176.117 -0.268 0.000 0.992 46 I CA -0.503 60.689 61.300 -0.180 0.000 1.149 46 I CB 1.091 39.038 38.000 -0.087 0.000 1.315 46 I HN 0.388 nan 8.210 nan 0.000 0.446 47 F N 5.117 125.138 119.950 0.119 0.000 2.443 47 F HA 0.501 5.026 4.527 -0.003 0.000 0.335 47 F C 0.199 176.041 175.800 0.071 0.000 1.104 47 F CA -0.641 57.417 58.000 0.096 0.000 1.013 47 F CB 1.572 40.641 39.000 0.116 0.000 1.136 47 F HN 0.268 nan 8.300 nan 0.000 0.470 48 K N 5.658 126.198 120.400 0.234 0.000 2.545 48 K HA 0.414 4.725 4.320 -0.015 0.000 0.252 48 K C -2.938 173.732 176.600 0.118 0.000 0.948 48 K CA -2.008 54.360 56.287 0.135 0.000 0.827 48 K CB 1.833 34.381 32.500 0.080 0.000 1.128 48 K HN 0.223 nan 8.250 nan 0.000 0.429 49 P HA 0.021 nan 4.420 nan 0.000 0.272 49 P C 0.155 177.520 177.300 0.108 0.000 1.240 49 P CA -0.263 62.879 63.100 0.070 0.000 0.791 49 P CB 1.251 32.965 31.700 0.023 0.000 0.978 50 S N -0.822 114.945 115.700 0.111 0.000 2.558 50 S HA 0.075 4.536 4.470 -0.015 0.000 0.217 50 S C 1.012 175.636 174.600 0.040 0.000 0.975 50 S CA -0.114 58.185 58.200 0.165 0.000 0.912 50 S CB -1.197 62.131 63.200 0.213 0.000 0.776 50 S HN 0.724 nan 8.310 nan 0.000 0.526 51 C N 0.586 119.860 119.300 -0.044 0.000 2.802 51 C HA 0.954 5.405 4.460 -0.015 0.000 0.307 51 C C -0.448 174.414 174.990 -0.214 0.000 1.222 51 C CA -0.900 58.020 59.018 -0.164 0.000 1.580 51 C CB 1.159 28.818 27.740 -0.134 0.000 2.119 51 C HN 0.461 nan 8.230 nan 0.000 0.479 52 V N -1.360 118.345 119.914 -0.348 0.000 2.914 52 V HA 0.877 4.988 4.120 -0.015 0.000 0.314 52 V C -2.772 173.152 176.094 -0.284 0.000 1.084 52 V CA -2.068 60.020 62.300 -0.352 0.000 0.963 52 V CB 1.822 33.272 31.823 -0.621 0.000 1.025 52 V HN 0.920 nan 8.190 nan 0.000 0.432 53 P HA 0.520 nan 4.420 nan 0.000 0.287 53 P C -1.213 175.994 177.300 -0.154 0.000 1.294 53 P CA -0.123 62.888 63.100 -0.149 0.000 0.776 53 P CB 1.146 32.788 31.700 -0.097 0.000 0.889 54 L N 3.648 124.773 121.223 -0.163 0.000 2.431 54 L HA 0.461 4.792 4.340 -0.015 0.000 0.266 54 L C 0.411 177.194 176.870 -0.146 0.000 0.978 54 L CA -1.175 53.574 54.840 -0.152 0.000 0.822 54 L CB 2.194 44.136 42.059 -0.194 0.000 1.310 54 L HN 0.186 nan 8.230 nan 0.000 0.409 55 M N 3.729 123.261 119.600 -0.113 0.000 2.251 55 M HA 0.269 4.740 4.480 -0.015 0.000 0.346 55 M C -0.324 175.877 176.300 -0.165 0.000 1.499 55 M CA 0.504 55.744 55.300 -0.101 0.000 1.128 55 M CB -0.150 32.424 32.600 -0.043 0.000 1.809 55 M HN 0.438 nan 8.290 nan 0.000 0.464 56 R N 1.596 121.991 120.500 -0.175 0.000 2.725 56 R HA 0.661 4.992 4.340 -0.015 0.000 0.277 56 R C -0.810 175.475 176.300 -0.024 0.000 0.987 56 R CA -0.839 55.124 56.100 -0.227 0.000 0.901 56 R CB 1.767 31.886 30.300 -0.302 0.000 1.207 56 R HN 0.734 nan 8.270 nan 0.000 0.463 57 A N 0.961 123.924 122.820 0.239 0.000 2.511 57 A HA 0.527 4.838 4.320 -0.015 0.000 0.242 57 A C 0.393 177.956 177.584 -0.034 0.000 1.069 57 A CA 0.867 52.951 52.037 0.077 0.000 0.763 57 A CB 0.128 19.177 19.000 0.082 0.000 1.001 57 A HN 0.766 nan 8.150 nan 0.000 0.498 58 G N -0.307 108.424 108.800 -0.115 0.000 2.649 58 G HA2 0.836 4.787 3.960 -0.015 0.000 0.290 58 G HA3 0.836 4.787 3.960 -0.015 0.000 0.290 58 G C -0.153 174.676 174.900 -0.118 0.000 1.426 58 G CA 0.173 45.200 45.100 -0.121 0.000 0.794 58 G HN 2.475 nan 8.290 nan 0.000 0.483 59 G N -2.154 106.592 108.800 -0.091 0.000 2.663 59 G HA2 0.380 4.331 3.960 -0.015 0.000 0.686 59 G HA3 0.380 4.331 3.960 -0.015 0.000 0.686 59 G C 0.194 175.011 174.900 -0.138 0.000 1.288 59 G CA 0.049 45.103 45.100 -0.077 0.000 0.836 59 G HN 2.188 nan 8.290 nan 0.000 0.584 60 C N -1.209 117.988 119.300 -0.172 0.000 2.354 60 C HA 0.927 5.378 4.460 -0.015 0.000 0.381 60 C C 1.037 175.829 174.990 -0.329 0.000 1.240 60 C CA -0.673 58.228 59.018 -0.194 0.000 2.089 60 C CB 0.929 28.593 27.740 -0.126 0.000 2.234 60 C HN 1.171 nan 8.230 nan 0.000 0.544 61 c N 1.682 120.142 118.600 -0.232 0.000 2.493 61 c HA 0.477 5.038 4.570 -0.015 0.000 0.326 61 c C 1.433 175.481 174.090 -0.069 0.000 1.200 61 c CA -0.425 55.774 56.329 -0.216 0.000 1.739 61 c CB 1.224 43.653 42.510 -0.136 0.000 2.300 61 c HN 0.960 nan 8.230 nan 0.000 0.500 62 N N 0.909 119.631 118.700 0.036 0.000 2.197 62 N HA -0.035 4.696 4.740 -0.015 0.000 0.184 62 N C -0.165 175.394 175.510 0.082 0.000 1.030 62 N CA 0.939 54.044 53.050 0.092 0.000 0.851 62 N CB -0.171 38.432 38.487 0.193 0.000 1.003 62 N HN 0.718 nan 8.380 nan 0.000 0.430 63 D N 2.080 122.530 120.400 0.084 0.000 2.338 63 D HA -0.018 4.613 4.640 -0.015 0.000 0.255 63 D C 0.983 177.305 176.300 0.035 0.000 1.237 63 D CA 0.023 54.060 54.000 0.063 0.000 0.883 63 D CB 1.636 42.475 40.800 0.066 0.000 1.087 63 D HN 0.148 nan 8.370 nan 0.000 0.485 64 E N 2.584 122.802 120.200 0.031 0.000 2.284 64 E HA -0.171 4.171 4.350 -0.015 0.000 0.200 64 E C 1.893 178.499 176.600 0.011 0.000 1.008 64 E CA 1.399 57.809 56.400 0.017 0.000 0.829 64 E CB -0.297 29.414 29.700 0.019 0.000 0.744 64 E HN 0.654 nan 8.360 nan 0.000 0.491 65 G N -0.358 108.451 108.800 0.016 0.000 2.448 65 G HA2 0.022 3.973 3.960 -0.015 0.000 0.218 65 G HA3 0.022 3.973 3.960 -0.015 0.000 0.218 65 G C 0.625 175.528 174.900 0.005 0.000 1.135 65 G CA 0.376 45.483 45.100 0.011 0.000 0.784 65 G HN 0.213 nan 8.290 nan 0.000 0.543 66 L N -0.083 121.143 121.223 0.006 0.000 2.400 66 L HA 0.635 4.966 4.340 -0.015 0.000 0.264 66 L C 0.035 176.890 176.870 -0.024 0.000 1.061 66 L CA -0.904 53.934 54.840 -0.004 0.000 0.799 66 L CB 1.506 43.570 42.059 0.008 0.000 1.240 66 L HN 0.369 nan 8.230 nan 0.000 0.461 67 E N -0.650 119.528 120.200 -0.037 0.000 2.390 67 E HA 0.299 4.640 4.350 -0.015 0.000 0.277 67 E C -1.712 174.845 176.600 -0.072 0.000 0.939 67 E CA -0.934 55.432 56.400 -0.055 0.000 0.769 67 E CB 1.730 31.406 29.700 -0.041 0.000 1.251 67 E HN 0.472 nan 8.360 nan 0.000 0.450 68 c N 2.274 120.818 118.600 -0.093 0.000 2.585 68 c HA 0.625 5.186 4.570 -0.015 0.000 0.406 68 c C -0.316 173.730 174.090 -0.074 0.000 1.312 68 c CA 0.228 56.496 56.329 -0.102 0.000 1.924 68 c CB -0.702 41.733 42.510 -0.125 0.000 2.578 68 c HN 0.472 nan 8.230 nan 0.000 0.580 69 V N 8.234 128.102 119.914 -0.077 0.000 3.048 69 V HA 0.490 4.602 4.120 -0.015 0.000 0.303 69 V C -2.194 173.813 176.094 -0.144 0.000 1.214 69 V CA -1.087 61.158 62.300 -0.092 0.000 0.984 69 V CB 2.413 34.191 31.823 -0.076 0.000 1.054 69 V HN 0.765 nan 8.190 nan 0.000 0.430 70 P HA 0.173 nan 4.420 nan 0.000 0.269 70 P C 0.189 177.342 177.300 -0.245 0.000 1.209 70 P CA 0.300 63.136 63.100 -0.440 0.000 0.776 70 P CB 1.137 32.166 31.700 -1.118 0.000 0.876 71 T N -1.856 112.595 114.554 -0.172 0.000 2.980 71 T HA 0.170 4.512 4.350 -0.015 0.000 0.252 71 T C 0.247 174.902 174.700 -0.075 0.000 0.962 71 T CA 0.017 62.059 62.100 -0.097 0.000 0.932 71 T CB 0.189 69.025 68.868 -0.054 0.000 1.188 71 T HN 0.450 nan 8.240 nan 0.000 0.500 72 E N 0.699 120.856 120.200 -0.072 0.000 2.224 72 E HA 0.461 4.802 4.350 -0.015 0.000 0.265 72 E C -1.341 175.246 176.600 -0.021 0.000 0.878 72 E CA -0.504 55.876 56.400 -0.034 0.000 0.759 72 E CB 1.768 31.462 29.700 -0.010 0.000 1.164 72 E HN 0.442 nan 8.360 nan 0.000 0.414 73 E N 1.423 121.622 120.200 -0.002 0.000 2.355 73 E HA 0.664 5.005 4.350 -0.015 0.000 0.261 73 E C -1.124 175.500 176.600 0.041 0.000 0.943 73 E CA -0.910 55.517 56.400 0.045 0.000 0.806 73 E CB 2.053 31.783 29.700 0.051 0.000 1.286 73 E HN 0.535 nan 8.360 nan 0.000 0.424 74 S N 0.064 115.797 115.700 0.055 0.000 2.643 74 S HA 0.354 4.815 4.470 -0.015 0.000 0.266 74 S C -1.462 173.159 174.600 0.036 0.000 1.130 74 S CA -1.125 57.096 58.200 0.035 0.000 0.817 74 S CB 0.654 63.871 63.200 0.029 0.000 1.107 74 S HN 0.518 nan 8.310 nan 0.000 0.471 75 N N -0.219 118.495 118.700 0.023 0.000 2.361 75 N HA 0.701 5.432 4.740 -0.015 0.000 0.302 75 N C -1.334 174.192 175.510 0.026 0.000 1.074 75 N CA -0.714 52.349 53.050 0.021 0.000 0.850 75 N CB 1.916 40.403 38.487 -0.000 0.000 1.228 75 N HN 0.667 nan 8.380 nan 0.000 0.491 76 I N 0.851 121.449 120.570 0.048 0.000 2.530 76 I HA 0.394 4.555 4.170 -0.015 0.000 0.297 76 I C -0.817 175.335 176.117 0.059 0.000 1.011 76 I CA -0.298 61.034 61.300 0.054 0.000 1.107 76 I CB 1.621 39.660 38.000 0.066 0.000 1.285 76 I HN 0.412 nan 8.210 nan 0.000 0.436 77 T N 8.149 122.723 114.554 0.034 0.000 2.794 77 T HA 0.578 4.919 4.350 -0.015 0.000 0.280 77 T C -0.384 174.347 174.700 0.052 0.000 0.987 77 T CA -0.469 61.638 62.100 0.012 0.000 0.993 77 T CB 1.143 70.001 68.868 -0.018 0.000 0.939 77 T HN 0.470 nan 8.240 nan 0.000 0.449 78 M N 2.249 121.895 119.600 0.077 0.000 2.518 78 M HA 0.344 4.816 4.480 -0.015 0.000 0.300 78 M C -0.448 175.898 176.300 0.076 0.000 1.175 78 M CA -0.842 54.524 55.300 0.110 0.000 0.890 78 M CB 2.690 35.422 32.600 0.219 0.000 1.710 78 M HN 0.418 nan 8.290 nan 0.000 0.453 79 Q N 3.083 122.919 119.800 0.060 0.000 2.307 79 Q HA 0.433 4.764 4.340 -0.015 0.000 0.259 79 Q C -0.997 175.045 176.000 0.071 0.000 0.998 79 Q CA 0.089 55.920 55.803 0.047 0.000 0.923 79 Q CB 0.948 29.707 28.738 0.036 0.000 1.196 79 Q HN 0.391 nan 8.270 nan 0.000 0.416 80 I N 2.800 123.417 120.570 0.078 0.000 2.509 80 I HA 0.318 4.479 4.170 -0.015 0.000 0.293 80 I C -0.063 176.133 176.117 0.131 0.000 1.020 80 I CA -0.983 60.388 61.300 0.118 0.000 1.088 80 I CB 1.637 39.727 38.000 0.150 0.000 1.267 80 I HN 0.680 nan 8.210 nan 0.000 0.430 81 M N 7.062 126.743 119.600 0.135 0.000 2.162 81 M HA 0.355 4.826 4.480 -0.015 0.000 0.356 81 M C -0.123 176.268 176.300 0.153 0.000 1.303 81 M CA -0.120 55.246 55.300 0.110 0.000 1.116 81 M CB 0.400 33.041 32.600 0.068 0.000 1.632 81 M HN 0.615 nan 8.290 nan 0.000 0.469 82 R N 5.523 126.083 120.500 0.099 0.000 2.387 82 R HA 0.659 4.990 4.340 -0.015 0.000 0.314 82 R C -1.676 174.618 176.300 -0.008 0.000 0.958 82 R CA -0.654 55.448 56.100 0.005 0.000 0.846 82 R CB 0.795 31.054 30.300 -0.068 0.000 1.147 82 R HN 0.739 nan 8.270 nan 0.000 0.447 83 I N 2.826 123.362 120.570 -0.057 0.000 2.378 83 I HA 0.248 4.409 4.170 -0.015 0.000 0.291 83 I C -0.400 175.704 176.117 -0.021 0.000 0.992 83 I CA -1.014 60.263 61.300 -0.038 0.000 1.154 83 I CB 1.883 39.841 38.000 -0.071 0.000 1.315 83 I HN 0.521 nan 8.210 nan 0.000 0.448 84 K N 8.982 129.376 120.400 -0.011 0.000 2.299 84 K HA 0.444 4.755 4.320 -0.015 0.000 0.268 84 K C -2.585 173.910 176.600 -0.175 0.000 1.075 84 K CA -2.133 54.083 56.287 -0.119 0.000 0.936 84 K CB 0.763 33.257 32.500 -0.010 0.000 1.228 84 K HN 0.086 nan 8.250 nan 0.000 0.454 85 P HA -0.065 nan 4.420 nan 0.000 0.257 85 P C -0.908 176.105 177.300 -0.478 0.000 1.162 85 P CA 0.871 63.705 63.100 -0.443 0.000 0.762 85 P CB 0.043 31.404 31.700 -0.566 0.000 0.753 86 H N 0.307 119.348 119.070 -0.047 0.000 3.642 86 H HA -0.191 4.356 4.556 -0.014 0.000 0.185 86 H C 0.139 175.453 175.328 -0.023 0.000 0.992 86 H CA 0.314 56.341 56.048 -0.034 0.000 1.216 86 H CB -1.534 28.207 29.762 -0.035 0.000 1.055 86 H HN 0.400 nan 8.280 nan 0.000 0.351 87 Q N 0.152 119.980 119.800 0.046 0.000 2.706 87 Q HA 0.419 4.750 4.340 -0.015 0.000 0.335 87 Q C 0.433 176.460 176.000 0.045 0.000 0.796 87 Q CA 0.594 56.428 55.803 0.050 0.000 1.046 87 Q CB 1.616 30.384 28.738 0.051 0.000 1.448 87 Q HN 0.615 nan 8.270 nan 0.000 0.385 88 G N 1.048 109.847 108.800 -0.002 0.000 2.782 88 G HA2 -0.174 3.777 3.960 -0.015 0.000 0.228 88 G HA3 -0.174 3.777 3.960 -0.015 0.000 0.228 88 G C -0.883 173.909 174.900 -0.179 0.000 1.372 88 G CA -0.186 44.861 45.100 -0.089 0.000 0.862 88 G HN 0.461 nan 8.290 nan 0.000 0.547 89 Q N -0.949 118.565 119.800 -0.476 0.000 2.472 89 Q HA 0.760 5.091 4.340 -0.015 0.000 0.281 89 Q C -1.300 174.224 176.000 -0.793 0.000 0.997 89 Q CA -1.174 54.395 55.803 -0.389 0.000 0.828 89 Q CB 2.219 30.845 28.738 -0.185 0.000 1.443 89 Q HN 0.961 nan 8.270 nan 0.000 0.390 90 H N 0.936 120.016 119.070 0.016 0.000 3.046 90 H HA 0.466 5.023 4.556 0.002 0.000 0.361 90 H C -0.940 174.397 175.328 0.014 0.000 1.235 90 H CA -0.711 55.344 56.048 0.012 0.000 1.146 90 H CB 1.701 31.466 29.762 0.006 0.000 1.859 90 H HN 0.612 nan 8.280 nan 0.000 0.548 91 I N 1.587 122.233 120.570 0.127 0.000 2.342 91 I HA 0.435 4.596 4.170 -0.015 0.000 0.291 91 I C 0.695 176.852 176.117 0.065 0.000 1.010 91 I CA 0.104 61.453 61.300 0.081 0.000 1.308 91 I CB 1.389 39.424 38.000 0.058 0.000 1.400 91 I HN 0.630 nan 8.210 nan 0.000 0.488 92 G N 4.833 113.660 108.800 0.045 0.000 2.694 92 G HA2 0.490 4.442 3.960 -0.015 0.000 0.290 92 G HA3 0.490 4.442 3.960 -0.015 0.000 0.290 92 G C -1.392 173.498 174.900 -0.016 0.000 1.386 92 G CA -0.582 44.521 45.100 0.006 0.000 0.872 92 G HN 0.556 nan 8.290 nan 0.000 0.475 93 E N 0.109 120.282 120.200 -0.045 0.000 2.283 93 E HA 0.493 4.834 4.350 -0.015 0.000 0.278 93 E C -0.408 176.106 176.600 -0.143 0.000 1.027 93 E CA 0.028 56.389 56.400 -0.065 0.000 0.843 93 E CB 1.703 31.370 29.700 -0.054 0.000 1.062 93 E HN 0.271 nan 8.360 nan 0.000 0.401 94 M N 1.111 120.590 119.600 -0.201 0.000 2.518 94 M HA 0.309 4.781 4.480 -0.015 0.000 0.300 94 M C -0.802 175.186 176.300 -0.520 0.000 1.175 94 M CA -0.704 54.336 55.300 -0.433 0.000 0.890 94 M CB 2.539 34.768 32.600 -0.618 0.000 1.710 94 M HN 0.310 nan 8.290 nan 0.000 0.453 95 S N 1.552 116.941 115.700 -0.519 0.000 2.462 95 S HA 0.760 5.222 4.470 -0.015 0.000 0.294 95 S C -1.259 173.007 174.600 -0.557 0.000 1.144 95 S CA -0.467 57.508 58.200 -0.375 0.000 1.088 95 S CB 0.535 63.643 63.200 -0.152 0.000 1.009 95 S HN 0.364 nan 8.310 nan 0.000 0.484 96 F N 1.469 121.431 119.950 0.020 0.000 2.551 96 F HA 0.485 5.001 4.527 -0.019 0.000 0.316 96 F C -0.311 175.455 175.800 -0.057 0.000 1.089 96 F CA -1.135 56.847 58.000 -0.029 0.000 0.915 96 F CB 1.147 40.121 39.000 -0.043 0.000 1.186 96 F HN 0.320 nan 8.300 nan 0.000 0.456 97 L N 3.693 124.978 121.223 0.103 0.000 2.313 97 L HA 0.320 4.651 4.340 -0.015 0.000 0.282 97 L C -0.246 176.610 176.870 -0.022 0.000 1.092 97 L CA 0.367 55.226 54.840 0.031 0.000 0.831 97 L CB 0.121 42.186 42.059 0.010 0.000 1.159 97 L HN 0.551 nan 8.230 nan 0.000 0.442 98 Q N 3.693 123.499 119.800 0.010 0.000 2.195 98 Q HA 0.377 4.708 4.340 -0.015 0.000 0.250 98 Q C -1.065 175.002 176.000 0.110 0.000 0.988 98 Q CA -0.718 55.069 55.803 -0.026 0.000 0.911 98 Q CB 1.712 30.455 28.738 0.010 0.000 1.258 98 Q HN 0.647 nan 8.270 nan 0.000 0.475 99 H N 0.944 120.000 119.070 -0.024 0.000 2.762 99 H HA 0.174 4.722 4.556 -0.013 0.000 0.310 99 H C -0.065 175.253 175.328 -0.017 0.000 1.004 99 H CA -0.476 55.557 56.048 -0.025 0.000 1.267 99 H CB 0.942 30.680 29.762 -0.039 0.000 1.437 99 H HN 0.640 nan 8.280 nan 0.000 0.498 100 N N 2.101 120.862 118.700 0.102 0.000 2.270 100 N HA -0.041 4.690 4.740 -0.015 0.000 0.181 100 N C -0.282 175.257 175.510 0.048 0.000 1.016 100 N CA 1.044 54.129 53.050 0.057 0.000 0.870 100 N CB 0.452 38.962 38.487 0.038 0.000 0.979 100 N HN 0.426 nan 8.380 nan 0.000 0.431 101 K N -0.964 119.456 120.400 0.034 0.000 2.556 101 K HA 0.765 5.077 4.320 -0.015 0.000 0.274 101 K C -1.669 174.930 176.600 -0.002 0.000 0.966 101 K CA -0.854 55.449 56.287 0.027 0.000 0.865 101 K CB 2.792 35.303 32.500 0.018 0.000 1.444 101 K HN 0.005 nan 8.250 nan 0.000 0.433 102 A N 1.412 124.240 122.820 0.014 0.000 2.606 102 A HA 0.684 4.995 4.320 -0.015 0.000 0.293 102 A C -1.733 175.860 177.584 0.015 0.000 1.082 102 A CA -0.679 51.347 52.037 -0.017 0.000 0.685 102 A CB 1.676 20.660 19.000 -0.025 0.000 1.284 102 A HN 0.822 nan 8.150 nan 0.000 0.408 103 E N -0.402 119.794 120.200 -0.007 0.000 2.437 103 E HA 0.551 4.892 4.350 -0.015 0.000 0.280 103 E C -1.162 175.428 176.600 -0.017 0.000 1.044 103 E CA -0.877 55.536 56.400 0.022 0.000 0.826 103 E CB 1.091 30.820 29.700 0.049 0.000 1.358 103 E HN 0.615 nan 8.360 nan 0.000 0.459 104 c N 0.987 119.587 118.600 0.000 0.000 2.536 104 c HA 0.592 5.153 4.570 -0.015 0.000 0.396 104 c C 0.106 174.197 174.090 0.001 0.000 1.279 104 c CA -0.240 56.075 56.329 -0.024 0.000 2.148 104 c CB -0.632 41.873 42.510 -0.009 0.000 2.584 104 c HN 0.474 nan 8.230 nan 0.000 0.579 105 R N 1.920 122.412 120.500 -0.013 0.000 2.707 105 R HA 0.350 4.681 4.340 -0.015 0.000 0.272 105 R C -3.061 173.235 176.300 -0.007 0.000 1.011 105 R CA -1.688 54.408 56.100 -0.006 0.000 0.893 105 R CB 1.519 31.811 30.300 -0.014 0.000 1.233 105 R HN 0.311 nan 8.270 nan 0.000 0.464 106 P HA -0.076 nan 4.420 nan 0.000 0.258 106 P C -0.462 176.834 177.300 -0.007 0.000 1.172 106 P CA 0.557 63.656 63.100 -0.002 0.000 0.762 106 P CB 0.335 32.035 31.700 0.001 0.000 0.764 107 K N 0.000 120.395 120.400 -0.008 0.000 2.780 107 K HA 0.000 4.311 4.320 -0.015 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 -0.009 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543