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 1roa_1_A DATA FIRST_RESID 12 DATA SEQUENCE GGIHATDLND KSVQRALDFA ISEYNKVINK DEYYSRPLQV MAAYQQIVGG DATA SEQUENCE VNYYFNVKFG RTTcTKSQPN LDNcPFNDQP KLKEEEFcSF QINEVPWEDK DATA SEQUENCE ISILNYKcRK V 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 12 G C 0.000 174.929 174.900 0.049 0.000 0.946 12 G CA 0.000 45.136 45.100 0.060 0.000 0.502 13 G N 0.183 109.025 108.800 0.069 0.000 2.572 13 G HA2 0.529 4.494 3.960 0.009 0.000 0.261 13 G HA3 0.529 4.494 3.960 0.009 0.000 0.261 13 G C -0.233 174.642 174.900 -0.042 0.000 1.197 13 G CA -0.493 44.593 45.100 -0.023 0.000 0.870 13 G HN 0.302 nan 8.290 nan 0.000 0.548 14 I N 1.072 121.517 120.570 -0.208 0.000 2.321 14 I HA 0.259 4.435 4.170 0.009 0.000 0.291 14 I C -0.590 175.295 176.117 -0.386 0.000 0.998 14 I CA -0.638 60.546 61.300 -0.193 0.000 1.227 14 I CB 1.243 39.125 38.000 -0.196 0.000 1.368 14 I HN 0.395 nan 8.210 nan 0.000 0.466 15 H N 4.068 122.861 119.070 -0.461 0.000 2.524 15 H HA 0.637 5.198 4.556 0.009 0.000 0.353 15 H C 0.026 175.201 175.328 -0.255 0.000 1.136 15 H CA -0.656 55.155 56.048 -0.395 0.000 1.193 15 H CB 1.556 31.010 29.762 -0.512 0.000 1.558 15 H HN 0.686 nan 8.280 nan 0.000 0.515 16 A N 1.973 124.811 122.820 0.029 0.000 2.445 16 A HA 0.490 4.815 4.320 0.009 0.000 0.242 16 A C 0.447 178.151 177.584 0.199 0.000 1.075 16 A CA 0.415 52.508 52.037 0.093 0.000 0.777 16 A CB 0.242 19.286 19.000 0.072 0.000 1.013 16 A HN 0.674 nan 8.150 nan 0.000 0.493 17 T N 0.071 114.762 114.554 0.229 0.000 2.762 17 T HA 0.494 4.850 4.350 0.009 0.000 0.301 17 T C -1.441 173.378 174.700 0.199 0.000 1.299 17 T CA -0.732 61.528 62.100 0.266 0.000 1.005 17 T CB 1.250 70.361 68.868 0.405 0.000 1.377 17 T HN 0.672 nan 8.240 nan 0.000 0.504 18 D N 0.870 121.370 120.400 0.167 0.000 2.449 18 D HA 0.405 5.051 4.640 0.009 0.000 0.250 18 D C 0.921 177.306 176.300 0.141 0.000 1.050 18 D CA -0.553 53.530 54.000 0.138 0.000 1.024 18 D CB 1.488 42.347 40.800 0.098 0.000 1.218 18 D HN 0.412 nan 8.370 nan 0.000 0.566 19 L N 0.638 121.929 121.223 0.113 0.000 2.591 19 L HA 0.053 4.399 4.340 0.009 0.000 0.228 19 L C 1.316 178.219 176.870 0.055 0.000 1.133 19 L CA 0.219 55.113 54.840 0.090 0.000 0.880 19 L CB -0.179 41.914 42.059 0.055 0.000 1.033 19 L HN 0.104 nan 8.230 nan 0.000 0.450 20 N N 0.310 119.043 118.700 0.055 0.000 2.421 20 N HA -0.044 4.701 4.740 0.009 0.000 0.201 20 N C -0.038 175.490 175.510 0.031 0.000 1.198 20 N CA 0.440 53.512 53.050 0.036 0.000 0.838 20 N CB 0.109 38.617 38.487 0.035 0.000 1.011 20 N HN 0.281 nan 8.380 nan 0.000 0.463 21 D N 0.959 121.382 120.400 0.038 0.000 2.303 21 D HA 0.054 4.700 4.640 0.009 0.000 0.236 21 D C 1.026 177.333 176.300 0.013 0.000 1.068 21 D CA -0.358 53.657 54.000 0.025 0.000 0.830 21 D CB 1.725 42.544 40.800 0.032 0.000 1.109 21 D HN -0.062 nan 8.370 nan 0.000 0.496 22 K N 2.281 122.682 120.400 0.002 0.000 2.052 22 K HA -0.222 4.104 4.320 0.009 0.000 0.215 22 K C 1.413 177.998 176.600 -0.026 0.000 1.053 22 K CA 1.839 58.120 56.287 -0.010 0.000 0.934 22 K CB 0.101 32.597 32.500 -0.007 0.000 0.717 22 K HN 0.268 nan 8.250 nan 0.000 0.450 23 S N 0.270 115.961 115.700 -0.016 0.000 2.368 23 S HA -0.098 4.377 4.470 0.009 0.000 0.224 23 S C 1.992 176.497 174.600 -0.159 0.000 1.029 23 S CA 1.309 59.486 58.200 -0.038 0.000 0.988 23 S CB -0.146 63.095 63.200 0.069 0.000 0.838 23 S HN 0.191 nan 8.310 nan 0.000 0.462 24 V N 2.079 121.965 119.914 -0.047 0.000 2.407 24 V HA -0.230 3.896 4.120 0.009 0.000 0.248 24 V C 2.473 178.556 176.094 -0.018 0.000 1.055 24 V CA 1.644 63.937 62.300 -0.012 0.000 1.049 24 V CB -0.770 31.160 31.823 0.178 0.000 0.662 24 V HN 0.495 nan 8.190 nan 0.000 0.455 25 Q N -0.306 119.471 119.800 -0.038 0.000 2.050 25 Q HA -0.242 4.103 4.340 0.009 0.000 0.202 25 Q C 2.490 178.421 176.000 -0.114 0.000 0.980 25 Q CA 1.864 57.626 55.803 -0.069 0.000 0.840 25 Q CB -0.309 28.403 28.738 -0.043 0.000 0.898 25 Q HN 0.569 nan 8.270 nan 0.000 0.424 26 R N 0.553 120.984 120.500 -0.115 0.000 2.091 26 R HA -0.158 4.187 4.340 0.009 0.000 0.238 26 R C 2.138 178.360 176.300 -0.130 0.000 1.136 26 R CA 1.340 57.374 56.100 -0.111 0.000 0.959 26 R CB -0.259 29.976 30.300 -0.109 0.000 0.856 26 R HN 0.235 nan 8.270 nan 0.000 0.437 27 A N 1.115 123.795 122.820 -0.233 0.000 1.898 27 A HA -0.143 4.182 4.320 0.009 0.000 0.216 27 A C 2.031 179.544 177.584 -0.118 0.000 1.181 27 A CA 1.173 53.107 52.037 -0.172 0.000 0.620 27 A CB -0.563 18.121 19.000 -0.527 0.000 0.819 27 A HN 0.395 nan 8.150 nan 0.000 0.442 28 L N 0.217 121.212 121.223 -0.381 0.000 2.017 28 L HA -0.148 4.198 4.340 0.009 0.000 0.208 28 L C 1.587 178.213 176.870 -0.407 0.000 1.073 28 L CA 2.446 56.812 54.840 -0.789 0.000 0.745 28 L CB -0.774 40.814 42.059 -0.786 0.000 0.894 28 L HN 0.330 nan 8.230 nan 0.000 0.432 29 D N -0.916 119.358 120.400 -0.210 0.000 2.149 29 D HA -0.256 4.390 4.640 0.009 0.000 0.198 29 D C 2.023 178.291 176.300 -0.053 0.000 0.990 29 D CA 1.442 55.382 54.000 -0.100 0.000 0.839 29 D CB -0.286 40.488 40.800 -0.043 0.000 0.948 29 D HN 0.418 nan 8.370 nan 0.000 0.460 30 F N 1.557 121.399 119.950 -0.179 0.000 2.146 30 F HA -0.064 4.466 4.527 0.005 0.000 0.298 30 F C 2.168 177.853 175.800 -0.192 0.000 1.096 30 F CA 1.255 59.170 58.000 -0.142 0.000 1.275 30 F CB -0.351 38.582 39.000 -0.112 0.000 1.008 30 F HN -0.069 nan 8.300 nan 0.000 0.480 31 A N 0.807 123.363 122.820 -0.439 0.000 1.902 31 A HA -0.128 4.197 4.320 0.009 0.000 0.217 31 A C 2.329 179.564 177.584 -0.582 0.000 1.181 31 A CA 1.919 53.478 52.037 -0.796 0.000 0.623 31 A CB -1.205 17.103 19.000 -1.153 0.000 0.818 31 A HN 0.472 nan 8.150 nan 0.000 0.443 32 I N -0.197 120.182 120.570 -0.318 0.000 2.226 32 I HA -0.234 3.941 4.170 0.009 0.000 0.245 32 I C 2.683 178.765 176.117 -0.058 0.000 1.100 32 I CA 1.470 62.743 61.300 -0.044 0.000 1.374 32 I CB -0.366 37.656 38.000 0.035 0.000 1.057 32 I HN 0.225 nan 8.210 nan 0.000 0.413 33 S N 0.272 115.906 115.700 -0.109 0.000 2.356 33 S HA -0.163 4.313 4.470 0.009 0.000 0.223 33 S C 1.929 176.424 174.600 -0.175 0.000 1.032 33 S CA 1.186 59.337 58.200 -0.083 0.000 1.005 33 S CB -0.221 62.939 63.200 -0.067 0.000 0.867 33 S HN 0.408 nan 8.310 nan 0.000 0.449 34 E N 0.293 120.285 120.200 -0.347 0.000 2.106 34 E HA -0.107 4.249 4.350 0.009 0.000 0.192 34 E C 1.754 178.207 176.600 -0.245 0.000 0.984 34 E CA 0.795 56.986 56.400 -0.348 0.000 0.806 34 E CB -0.399 28.971 29.700 -0.550 0.000 0.750 34 E HN 0.680 nan 8.360 nan 0.000 0.458 35 Y N 2.429 122.529 120.300 -0.333 0.000 2.145 35 Y HA -0.177 4.377 4.550 0.007 0.000 0.286 35 Y C 1.911 177.609 175.900 -0.337 0.000 1.145 35 Y CA 1.701 59.588 58.100 -0.355 0.000 1.148 35 Y CB -0.233 37.893 38.460 -0.557 0.000 0.981 35 Y HN 0.009 nan 8.280 nan 0.000 0.507 36 N N 0.255 118.790 118.700 -0.276 0.000 2.216 36 N HA -0.162 4.583 4.740 0.009 0.000 0.183 36 N C 1.846 177.233 175.510 -0.204 0.000 1.017 36 N CA 1.373 54.274 53.050 -0.248 0.000 0.861 36 N CB -0.213 38.269 38.487 -0.007 0.000 0.986 36 N HN 0.430 nan 8.380 nan 0.000 0.428 37 K N 0.710 121.011 120.400 -0.165 0.000 2.098 37 K HA 0.034 4.360 4.320 0.009 0.000 0.203 37 K C 1.675 178.186 176.600 -0.148 0.000 1.051 37 K CA 0.737 56.947 56.287 -0.129 0.000 0.957 37 K CB 0.368 32.811 32.500 -0.095 0.000 0.738 37 K HN -0.114 nan 8.250 nan 0.000 0.447 38 V N 0.394 120.197 119.914 -0.185 0.000 2.908 38 V HA 0.014 4.140 4.120 0.009 0.000 0.240 38 V C 1.947 177.923 176.094 -0.198 0.000 1.117 38 V CA 0.491 62.697 62.300 -0.157 0.000 1.133 38 V CB 0.136 31.889 31.823 -0.116 0.000 0.857 38 V HN 0.204 nan 8.190 nan 0.000 0.478 39 I N 0.410 120.788 120.570 -0.320 0.000 2.270 39 I HA -0.030 4.146 4.170 0.009 0.000 0.239 39 I C 1.178 177.043 176.117 -0.421 0.000 1.080 39 I CA 0.883 61.970 61.300 -0.355 0.000 1.383 39 I CB -0.126 37.600 38.000 -0.457 0.000 1.097 39 I HN 0.299 nan 8.210 nan 0.000 0.420 40 N N 1.196 119.452 118.700 -0.740 0.000 2.529 40 N HA 0.046 4.791 4.740 0.009 0.000 0.278 40 N C 0.303 175.612 175.510 -0.334 0.000 1.146 40 N CA 0.053 52.721 53.050 -0.638 0.000 0.980 40 N CB 0.640 38.514 38.487 -1.022 0.000 1.124 40 N HN -0.046 nan 8.380 nan 0.000 0.458 41 K N 1.298 121.579 120.400 -0.199 0.000 2.387 41 K HA 0.128 4.454 4.320 0.009 0.000 0.203 41 K C -0.601 175.953 176.600 -0.075 0.000 1.030 41 K CA -0.159 56.057 56.287 -0.119 0.000 1.099 41 K CB -0.209 32.244 32.500 -0.079 0.000 0.863 41 K HN 0.665 nan 8.250 nan 0.000 0.529 42 D N 1.534 121.893 120.400 -0.068 0.000 2.368 42 D HA -0.038 4.607 4.640 0.009 0.000 0.240 42 D C 1.191 177.491 176.300 0.000 0.000 1.169 42 D CA 0.254 54.257 54.000 0.004 0.000 0.906 42 D CB 1.058 41.891 40.800 0.054 0.000 1.187 42 D HN 0.067 nan 8.370 nan 0.000 0.435 43 E N 0.885 121.101 120.200 0.027 0.000 2.158 43 E HA -0.120 4.236 4.350 0.009 0.000 0.191 43 E C -0.175 176.318 176.600 -0.178 0.000 0.982 43 E CA 0.480 56.823 56.400 -0.095 0.000 0.823 43 E CB 0.177 29.788 29.700 -0.149 0.000 0.766 43 E HN 0.488 nan 8.360 nan 0.000 0.468 44 Y N -0.460 119.855 120.300 0.025 0.000 2.320 44 Y HA 0.142 4.697 4.550 0.009 0.000 0.324 44 Y C -0.146 175.809 175.900 0.092 0.000 1.190 44 Y CA -0.795 57.341 58.100 0.060 0.000 1.215 44 Y CB 0.451 38.946 38.460 0.058 0.000 1.221 44 Y HN 0.007 nan 8.280 nan 0.000 0.486 45 Y N 1.500 121.877 120.300 0.128 0.000 2.442 45 Y HA 0.273 4.828 4.550 0.009 0.000 0.330 45 Y C -0.141 175.833 175.900 0.124 0.000 1.129 45 Y CA -0.117 58.027 58.100 0.073 0.000 1.365 45 Y CB 0.497 38.975 38.460 0.029 0.000 1.233 45 Y HN 0.522 nan 8.280 nan 0.000 0.529 46 S N 6.477 121.927 115.700 -0.416 0.000 2.501 46 S HA 0.693 5.169 4.470 0.009 0.000 0.301 46 S C -0.904 173.442 174.600 -0.423 0.000 1.096 46 S CA -1.005 57.073 58.200 -0.203 0.000 1.063 46 S CB 1.136 64.389 63.200 0.087 0.000 1.042 46 S HN 0.768 nan 8.310 nan 0.000 0.494 47 R N 0.905 121.403 120.500 -0.004 0.000 2.836 47 R HA 0.643 4.988 4.340 0.009 0.000 0.269 47 R C -3.485 172.980 176.300 0.274 0.000 1.010 47 R CA -2.517 53.634 56.100 0.084 0.000 0.930 47 R CB 0.160 30.452 30.300 -0.013 0.000 1.218 47 R HN 0.224 nan 8.270 nan 0.000 0.473 48 P HA 0.064 nan 4.420 nan 0.000 0.268 48 P C -0.095 177.223 177.300 0.030 0.000 1.204 48 P CA -0.051 62.938 63.100 -0.185 0.000 0.768 48 P CB 0.623 32.144 31.700 -0.298 0.000 0.842 49 L N 1.535 122.684 121.223 -0.123 0.000 2.425 49 L HA 0.154 4.500 4.340 0.009 0.000 0.215 49 L C 0.890 177.689 176.870 -0.119 0.000 1.065 49 L CA 0.876 55.599 54.840 -0.194 0.000 0.842 49 L CB 0.051 41.920 42.059 -0.316 0.000 1.033 49 L HN 0.431 nan 8.230 nan 0.000 0.474 50 Q N -0.684 119.045 119.800 -0.119 0.000 2.418 50 Q HA 0.621 4.967 4.340 0.009 0.000 0.282 50 Q C -1.562 174.394 176.000 -0.075 0.000 1.044 50 Q CA -0.464 55.303 55.803 -0.061 0.000 0.813 50 Q CB 3.665 32.396 28.738 -0.012 0.000 1.428 50 Q HN -0.222 nan 8.270 nan 0.000 0.402 51 V N 1.882 121.788 119.914 -0.013 0.000 2.817 51 V HA 0.484 4.609 4.120 0.009 0.000 0.303 51 V C -1.062 175.098 176.094 0.110 0.000 1.151 51 V CA -0.529 61.782 62.300 0.019 0.000 0.929 51 V CB 2.052 33.860 31.823 -0.025 0.000 1.030 51 V HN 0.741 nan 8.190 nan 0.000 0.427 52 M N 3.799 123.504 119.600 0.176 0.000 2.253 52 M HA 0.850 5.335 4.480 0.009 0.000 0.314 52 M C -0.312 176.145 176.300 0.261 0.000 1.019 52 M CA -0.446 54.966 55.300 0.187 0.000 0.932 52 M CB 2.171 34.873 32.600 0.171 0.000 1.606 52 M HN 0.782 nan 8.290 nan 0.000 0.430 53 A N 2.467 125.428 122.820 0.236 0.000 2.413 53 A HA 1.035 5.361 4.320 0.009 0.000 0.307 53 A C -1.326 176.340 177.584 0.137 0.000 1.087 53 A CA -0.575 51.585 52.037 0.206 0.000 0.750 53 A CB 1.686 20.891 19.000 0.342 0.000 1.296 53 A HN 0.916 nan 8.150 nan 0.000 0.423 54 A N 0.250 123.117 122.820 0.078 0.000 2.587 54 A HA 0.859 5.184 4.320 0.009 0.000 0.293 54 A C -1.201 176.489 177.584 0.177 0.000 1.087 54 A CA -0.424 51.693 52.037 0.134 0.000 0.692 54 A CB 1.034 20.096 19.000 0.102 0.000 1.291 54 A HN 2.061 nan 8.150 nan 0.000 0.407 55 Y N -0.821 119.534 120.300 0.090 0.000 2.609 55 Y HA 0.825 5.380 4.550 0.009 0.000 0.342 55 Y C -0.756 175.175 175.900 0.051 0.000 1.058 55 Y CA -0.892 57.172 58.100 -0.061 0.000 1.055 55 Y CB 1.628 39.999 38.460 -0.149 0.000 1.292 55 Y HN 0.804 nan 8.280 nan 0.000 0.476 56 Q N 2.254 122.086 119.800 0.053 0.000 2.263 56 Q HA 0.330 4.675 4.340 0.009 0.000 0.262 56 Q C -1.914 174.131 176.000 0.075 0.000 0.984 56 Q CA -0.681 55.166 55.803 0.073 0.000 0.813 56 Q CB 2.166 31.011 28.738 0.178 0.000 1.299 56 Q HN 0.933 nan 8.270 nan 0.000 0.428 57 Q N 4.306 124.178 119.800 0.120 0.000 2.274 57 Q HA 0.502 4.848 4.340 0.009 0.000 0.256 57 Q C -0.097 175.947 176.000 0.073 0.000 0.927 57 Q CA -0.171 55.686 55.803 0.091 0.000 0.939 57 Q CB 1.293 30.104 28.738 0.120 0.000 1.201 57 Q HN 0.640 nan 8.270 nan 0.000 0.426 58 I N -2.206 118.399 120.570 0.058 0.000 3.206 58 I HA 0.545 4.721 4.170 0.009 0.000 0.313 58 I C -0.329 175.842 176.117 0.090 0.000 1.103 58 I CA -1.528 59.810 61.300 0.063 0.000 0.985 58 I CB 1.368 39.395 38.000 0.044 0.000 1.240 58 I HN 0.120 nan 8.210 nan 0.000 0.464 59 V N 2.923 122.889 119.914 0.087 0.000 2.485 59 V HA 0.343 4.469 4.120 0.009 0.000 0.287 59 V C 1.246 177.424 176.094 0.140 0.000 1.022 59 V CA 1.404 63.771 62.300 0.113 0.000 1.067 59 V CB -0.377 31.495 31.823 0.081 0.000 0.967 59 V HN 1.215 nan 8.190 nan 0.000 0.479 60 G N 3.211 112.163 108.800 0.254 0.000 2.157 60 G HA2 0.106 4.072 3.960 0.009 0.000 0.248 60 G HA3 0.106 4.072 3.960 0.009 0.000 0.248 60 G C 0.517 175.452 174.900 0.057 0.000 0.979 60 G CA -0.147 45.130 45.100 0.294 0.000 0.650 60 G HN 1.853 nan 8.290 nan 0.000 0.529 61 G N -2.466 106.344 108.800 0.018 0.000 2.367 61 G HA2 0.579 4.545 3.960 0.009 0.000 0.272 61 G HA3 0.579 4.545 3.960 0.009 0.000 0.272 61 G C -1.307 173.521 174.900 -0.120 0.000 1.271 61 G CA 0.496 45.456 45.100 -0.235 0.000 0.893 61 G HN 1.707 nan 8.290 nan 0.000 0.485 62 V N 0.357 120.158 119.914 -0.189 0.000 2.888 62 V HA 0.771 4.897 4.120 0.009 0.000 0.309 62 V C -1.570 174.316 176.094 -0.345 0.000 1.114 62 V CA -1.056 61.101 62.300 -0.239 0.000 0.940 62 V CB 2.108 33.736 31.823 -0.325 0.000 1.021 62 V HN 0.786 nan 8.190 nan 0.000 0.426 63 N N 3.936 122.405 118.700 -0.383 0.000 2.361 63 N HA 0.578 5.324 4.740 0.009 0.000 0.302 63 N C -1.716 173.336 175.510 -0.764 0.000 1.074 63 N CA -0.115 52.655 53.050 -0.466 0.000 0.850 63 N CB 1.820 40.077 38.487 -0.383 0.000 1.228 63 N HN 0.656 nan 8.380 nan 0.000 0.491 64 Y N 0.774 120.765 120.300 -0.515 0.000 2.393 64 Y HA 0.419 4.974 4.550 0.008 0.000 0.341 64 Y C -0.666 174.711 175.900 -0.872 0.000 0.988 64 Y CA -0.730 57.021 58.100 -0.583 0.000 1.078 64 Y CB 1.335 39.539 38.460 -0.427 0.000 1.203 64 Y HN 0.378 nan 8.280 nan 0.000 0.453 65 Y N 2.790 122.911 120.300 -0.299 0.000 2.331 65 Y HA 0.578 5.131 4.550 0.004 0.000 0.334 65 Y C -1.130 174.582 175.900 -0.313 0.000 0.960 65 Y CA -1.135 56.861 58.100 -0.175 0.000 1.130 65 Y CB 1.194 39.618 38.460 -0.060 0.000 1.164 65 Y HN 0.424 nan 8.280 nan 0.000 0.458 66 F N 1.997 122.144 119.950 0.329 0.000 2.551 66 F HA 0.458 4.990 4.527 0.008 0.000 0.316 66 F C -0.260 175.648 175.800 0.181 0.000 1.089 66 F CA -1.079 57.062 58.000 0.235 0.000 0.915 66 F CB 1.569 40.680 39.000 0.185 0.000 1.186 66 F HN 0.405 nan 8.300 nan 0.000 0.456 67 N N 2.227 121.099 118.700 0.288 0.000 2.476 67 N HA 0.502 5.248 4.740 0.009 0.000 0.257 67 N C -1.353 174.131 175.510 -0.045 0.000 0.970 67 N CA -0.216 52.868 53.050 0.056 0.000 0.938 67 N CB 2.018 40.696 38.487 0.318 0.000 1.144 67 N HN 0.247 nan 8.380 nan 0.000 0.500 68 V N 1.911 121.620 119.914 -0.342 0.000 2.540 68 V HA 0.391 4.517 4.120 0.009 0.000 0.302 68 V C 0.161 175.957 176.094 -0.496 0.000 1.035 68 V CA -0.926 61.138 62.300 -0.395 0.000 0.873 68 V CB 2.357 33.868 31.823 -0.519 0.000 0.992 68 V HN 0.411 nan 8.190 nan 0.000 0.428 69 K N 4.031 124.246 120.400 -0.308 0.000 2.293 69 K HA 0.581 4.906 4.320 0.009 0.000 0.267 69 K C -1.448 174.967 176.600 -0.309 0.000 1.010 69 K CA -0.383 55.830 56.287 -0.124 0.000 0.875 69 K CB 0.742 33.271 32.500 0.048 0.000 1.106 69 K HN 0.488 nan 8.250 nan 0.000 0.450 70 F N 1.287 121.165 119.950 -0.121 0.000 2.397 70 F HA 0.515 5.047 4.527 0.008 0.000 0.331 70 F C 1.034 176.822 175.800 -0.020 0.000 1.090 70 F CA -0.294 57.633 58.000 -0.121 0.000 1.065 70 F CB 2.045 40.862 39.000 -0.305 0.000 1.184 70 F HN 0.589 nan 8.300 nan 0.000 0.499 71 G N 1.619 110.597 108.800 0.297 0.000 2.591 71 G HA2 0.465 4.431 3.960 0.009 0.000 0.306 71 G HA3 0.465 4.431 3.960 0.009 0.000 0.306 71 G C -1.701 173.450 174.900 0.418 0.000 1.334 71 G CA -0.996 44.249 45.100 0.243 0.000 0.981 71 G HN 0.640 nan 8.290 nan 0.000 0.491 72 R N 0.463 121.137 120.500 0.291 0.000 2.438 72 R HA 0.440 4.785 4.340 0.009 0.000 0.287 72 R C 0.604 177.044 176.300 0.234 0.000 1.077 72 R CA 0.056 56.289 56.100 0.222 0.000 1.034 72 R CB 0.541 30.919 30.300 0.130 0.000 0.993 72 R HN 0.612 nan 8.270 nan 0.000 0.459 73 T N -0.509 114.131 114.554 0.143 0.000 2.910 73 T HA 0.169 4.524 4.350 0.009 0.000 0.279 73 T C 1.095 175.842 174.700 0.078 0.000 0.989 73 T CA -0.215 61.919 62.100 0.056 0.000 0.968 73 T CB 1.482 70.354 68.868 0.007 0.000 1.135 73 T HN 0.652 nan 8.240 nan 0.000 0.562 74 T N -2.403 112.188 114.554 0.061 0.000 3.144 74 T HA 0.250 4.606 4.350 0.009 0.000 0.249 74 T C 0.584 175.464 174.700 0.301 0.000 1.089 74 T CA -0.518 61.624 62.100 0.071 0.000 0.989 74 T CB -1.064 67.817 68.868 0.021 0.000 0.992 74 T HN 0.595 nan 8.240 nan 0.000 0.540 75 c N 3.512 122.294 118.600 0.304 0.000 2.365 75 c HA 0.706 5.281 4.570 0.009 0.000 0.351 75 c C 1.222 175.439 174.090 0.211 0.000 1.240 75 c CA -0.863 55.594 56.329 0.213 0.000 2.062 75 c CB 0.860 43.422 42.510 0.088 0.000 2.387 75 c HN 0.694 nan 8.230 nan 0.000 0.537 76 T N 0.218 114.742 114.554 -0.051 0.000 2.904 76 T HA 0.236 4.592 4.350 0.009 0.000 0.290 76 T C 0.758 175.396 174.700 -0.103 0.000 1.018 76 T CA -0.530 61.409 62.100 -0.268 0.000 1.075 76 T CB 0.691 69.356 68.868 -0.338 0.000 0.986 76 T HN 0.692 nan 8.240 nan 0.000 0.523 77 K N 0.754 121.108 120.400 -0.077 0.000 2.360 77 K HA -0.051 4.274 4.320 0.009 0.000 0.201 77 K C 2.087 178.633 176.600 -0.089 0.000 1.046 77 K CA 1.153 57.425 56.287 -0.025 0.000 0.945 77 K CB -0.098 32.407 32.500 0.008 0.000 0.750 77 K HN 0.765 nan 8.250 nan 0.000 0.464 78 S N 0.616 116.253 115.700 -0.105 0.000 2.575 78 S HA -0.038 4.438 4.470 0.009 0.000 0.215 78 S C 0.438 174.980 174.600 -0.098 0.000 0.966 78 S CA -0.619 57.523 58.200 -0.097 0.000 0.911 78 S CB -0.244 62.902 63.200 -0.090 0.000 0.780 78 S HN 0.283 nan 8.310 nan 0.000 0.514 79 Q N 0.545 120.278 119.800 -0.111 0.000 2.257 79 Q HA 0.486 4.832 4.340 0.009 0.000 0.255 79 Q C -2.360 173.569 176.000 -0.119 0.000 0.920 79 Q CA -2.102 53.641 55.803 -0.100 0.000 0.927 79 Q CB 0.871 29.558 28.738 -0.084 0.000 1.229 79 Q HN -0.044 nan 8.270 nan 0.000 0.433 80 P HA -0.260 nan 4.420 nan 0.000 0.216 80 P C -0.400 176.829 177.300 -0.117 0.000 1.151 80 P CA 1.508 64.552 63.100 -0.095 0.000 0.953 80 P CB 0.066 31.725 31.700 -0.068 0.000 0.789 81 N N 0.140 118.777 118.700 -0.104 0.000 2.497 81 N HA 0.244 4.989 4.740 0.009 0.000 0.271 81 N C 0.247 175.662 175.510 -0.160 0.000 1.142 81 N CA 0.475 53.458 53.050 -0.111 0.000 0.965 81 N CB 0.594 39.036 38.487 -0.075 0.000 1.077 81 N HN 0.079 nan 8.380 nan 0.000 0.462 82 L N 0.123 121.228 121.223 -0.197 0.000 2.441 82 L HA 0.337 4.683 4.340 0.009 0.000 0.240 82 L C 0.586 177.366 176.870 -0.149 0.000 1.145 82 L CA -0.766 53.900 54.840 -0.290 0.000 1.025 82 L CB 0.966 42.605 42.059 -0.701 0.000 1.585 82 L HN 0.358 nan 8.230 nan 0.000 0.410 83 D N -0.756 119.612 120.400 -0.053 0.000 3.322 83 D HA -0.216 4.430 4.640 0.009 0.000 0.190 83 D C 0.678 176.982 176.300 0.007 0.000 1.485 83 D CA 2.165 56.203 54.000 0.064 0.000 2.184 83 D CB -0.737 40.070 40.800 0.013 0.000 1.315 83 D HN 0.610 nan 8.370 nan 0.000 0.435 84 N N 0.665 119.347 118.700 -0.030 0.000 2.313 84 N HA 0.102 4.848 4.740 0.009 0.000 0.207 84 N C -0.204 175.267 175.510 -0.064 0.000 1.141 84 N CA 0.151 53.177 53.050 -0.041 0.000 0.830 84 N CB 0.106 38.576 38.487 -0.029 0.000 1.008 84 N HN 0.339 nan 8.380 nan 0.000 0.481 85 c N 2.692 121.246 118.600 -0.076 0.000 2.629 85 c HA 0.212 4.788 4.570 0.009 0.000 0.410 85 c C -1.780 172.195 174.090 -0.191 0.000 1.339 85 c CA -1.105 55.175 56.329 -0.081 0.000 1.810 85 c CB 0.139 42.647 42.510 -0.003 0.000 2.549 85 c HN 0.251 nan 8.230 nan 0.000 0.589 86 P HA 0.095 nan 4.420 nan 0.000 0.269 86 P C -0.427 176.786 177.300 -0.144 0.000 1.209 86 P CA 0.111 63.148 63.100 -0.105 0.000 0.776 86 P CB 0.274 31.969 31.700 -0.009 0.000 0.876 87 F N 1.049 121.022 119.950 0.039 0.000 2.410 87 F HA 0.125 4.657 4.527 0.008 0.000 0.334 87 F C 1.622 177.426 175.800 0.006 0.000 1.134 87 F CA -0.100 57.918 58.000 0.030 0.000 1.227 87 F CB 0.219 39.233 39.000 0.024 0.000 1.194 87 F HN 0.278 nan 8.300 nan 0.000 0.571 88 N N 2.312 121.122 118.700 0.184 0.000 2.468 88 N HA -0.054 4.692 4.740 0.009 0.000 0.265 88 N C -0.331 175.229 175.510 0.083 0.000 1.199 88 N CA -0.026 53.062 53.050 0.063 0.000 0.928 88 N CB 0.671 39.151 38.487 -0.011 0.000 1.059 88 N HN 0.613 nan 8.380 nan 0.000 0.467 89 D N 1.430 121.860 120.400 0.051 0.000 2.559 89 D HA 0.068 4.714 4.640 0.009 0.000 0.234 89 D C -0.427 175.883 176.300 0.017 0.000 1.226 89 D CA -0.150 53.875 54.000 0.041 0.000 0.830 89 D CB 0.160 40.987 40.800 0.046 0.000 1.028 89 D HN 0.280 nan 8.370 nan 0.000 0.492 90 Q N 0.936 120.739 119.800 0.006 0.000 2.245 90 Q HA 0.399 4.745 4.340 0.009 0.000 0.256 90 Q C -2.496 173.503 176.000 -0.002 0.000 0.942 90 Q CA -2.092 53.709 55.803 -0.002 0.000 0.896 90 Q CB 1.390 30.120 28.738 -0.014 0.000 1.272 90 Q HN 0.092 nan 8.270 nan 0.000 0.442 91 P HA 0.008 nan 4.420 nan 0.000 0.267 91 P C -0.429 176.870 177.300 -0.000 0.000 1.205 91 P CA 0.349 63.449 63.100 -0.000 0.000 0.765 91 P CB 0.395 32.095 31.700 -0.000 0.000 0.828 92 K N 1.120 121.521 120.400 0.002 0.000 3.512 92 K HA -0.161 4.164 4.320 0.009 0.000 0.309 92 K C 0.279 176.881 176.600 0.004 0.000 1.350 92 K CA 0.644 56.934 56.287 0.005 0.000 0.960 92 K CB -1.894 30.608 32.500 0.004 0.000 1.290 92 K HN 0.377 nan 8.250 nan 0.000 0.454 93 L N -0.299 120.923 121.223 -0.001 0.000 3.016 93 L HA 0.161 4.507 4.340 0.009 0.000 0.267 93 L C 1.700 178.570 176.870 0.001 0.000 1.182 93 L CA -0.499 54.335 54.840 -0.011 0.000 0.997 93 L CB 0.163 42.200 42.059 -0.037 0.000 1.354 93 L HN 0.027 nan 8.230 nan 0.000 0.569 94 K N 0.620 121.031 120.400 0.017 0.000 2.025 94 K HA -0.059 4.267 4.320 0.009 0.000 0.207 94 K C 0.227 176.863 176.600 0.060 0.000 1.049 94 K CA 0.648 56.957 56.287 0.036 0.000 0.933 94 K CB 0.067 32.579 32.500 0.020 0.000 0.714 94 K HN 0.114 nan 8.250 nan 0.000 0.438 95 E N 1.492 121.725 120.200 0.055 0.000 2.230 95 E HA -0.177 4.179 4.350 0.009 0.000 0.206 95 E C -0.862 175.803 176.600 0.108 0.000 1.309 95 E CA 0.758 57.203 56.400 0.077 0.000 0.697 95 E CB -1.986 27.761 29.700 0.079 0.000 1.146 95 E HN 0.475 nan 8.360 nan 0.000 0.363 96 E N 0.483 120.738 120.200 0.092 0.000 2.313 96 E HA 0.475 4.831 4.350 0.009 0.000 0.272 96 E C 0.338 177.022 176.600 0.141 0.000 1.038 96 E CA -0.292 56.173 56.400 0.108 0.000 0.863 96 E CB 1.437 31.168 29.700 0.053 0.000 1.060 96 E HN 0.270 nan 8.360 nan 0.000 0.402 97 E N 2.012 122.325 120.200 0.187 0.000 2.343 97 E HA 0.287 4.643 4.350 0.009 0.000 0.278 97 E C -1.888 174.852 176.600 0.232 0.000 0.910 97 E CA -0.694 55.834 56.400 0.213 0.000 0.757 97 E CB 1.244 31.093 29.700 0.249 0.000 1.218 97 E HN 0.354 nan 8.360 nan 0.000 0.435 98 F N 4.279 124.276 119.950 0.080 0.000 2.427 98 F HA 0.575 5.107 4.527 0.009 0.000 0.346 98 F C -1.171 174.660 175.800 0.051 0.000 1.120 98 F CA -0.411 57.615 58.000 0.043 0.000 1.033 98 F CB 0.719 39.729 39.000 0.017 0.000 1.126 98 F HN 0.510 nan 8.300 nan 0.000 0.462 99 c N 3.462 121.635 118.600 -0.712 0.000 2.712 99 c HA 0.750 5.326 4.570 0.009 0.000 0.308 99 c C -0.524 173.089 174.090 -0.795 0.000 1.201 99 c CA -0.883 55.094 56.329 -0.587 0.000 1.554 99 c CB 1.397 43.639 42.510 -0.447 0.000 2.117 99 c HN 0.885 nan 8.230 nan 0.000 0.480 100 S N 0.986 116.361 115.700 -0.542 0.000 2.472 100 S HA 0.880 5.356 4.470 0.009 0.000 0.303 100 S C -1.187 173.260 174.600 -0.255 0.000 1.099 100 S CA -0.403 57.652 58.200 -0.242 0.000 1.077 100 S CB 0.724 63.908 63.200 -0.027 0.000 1.031 100 S HN 0.519 nan 8.310 nan 0.000 0.487 101 F N 0.533 120.610 119.950 0.212 0.000 2.551 101 F HA 0.509 5.041 4.527 0.008 0.000 0.316 101 F C 0.285 176.255 175.800 0.283 0.000 1.089 101 F CA -0.654 57.514 58.000 0.280 0.000 0.915 101 F CB 2.408 41.596 39.000 0.313 0.000 1.186 101 F HN 0.534 nan 8.300 nan 0.000 0.456 102 Q N 3.608 123.673 119.800 0.442 0.000 2.339 102 Q HA 0.609 4.954 4.340 0.009 0.000 0.268 102 Q C -1.240 174.893 176.000 0.222 0.000 1.027 102 Q CA -0.364 55.594 55.803 0.258 0.000 0.759 102 Q CB 2.626 31.546 28.738 0.304 0.000 1.244 102 Q HN 0.556 nan 8.270 nan 0.000 0.464 103 I N 2.194 122.839 120.570 0.126 0.000 2.465 103 I HA 0.327 4.503 4.170 0.009 0.000 0.291 103 I C -0.553 175.632 176.117 0.114 0.000 1.014 103 I CA -0.850 60.583 61.300 0.223 0.000 1.093 103 I CB 1.894 40.120 38.000 0.376 0.000 1.267 103 I HN 0.488 nan 8.210 nan 0.000 0.431 104 N N 5.233 123.989 118.700 0.093 0.000 2.399 104 N HA 0.377 5.122 4.740 0.009 0.000 0.295 104 N C -1.180 174.328 175.510 -0.003 0.000 1.048 104 N CA -0.389 52.669 53.050 0.013 0.000 0.886 104 N CB 1.701 40.186 38.487 -0.004 0.000 1.185 104 N HN 0.672 nan 8.380 nan 0.000 0.487 105 E N 2.281 122.462 120.200 -0.032 0.000 2.367 105 E HA 0.447 4.802 4.350 0.009 0.000 0.273 105 E C -1.598 174.860 176.600 -0.237 0.000 0.903 105 E CA -0.849 55.497 56.400 -0.090 0.000 0.764 105 E CB 1.614 31.346 29.700 0.054 0.000 1.252 105 E HN 0.309 nan 8.360 nan 0.000 0.446 106 V N 5.045 124.747 119.914 -0.354 0.000 2.257 106 V HA 0.233 4.359 4.120 0.009 0.000 0.269 106 V C -1.996 173.647 176.094 -0.752 0.000 1.040 106 V CA -1.465 60.415 62.300 -0.701 0.000 0.813 106 V CB 0.950 32.405 31.823 -0.612 0.000 1.065 106 V HN 0.679 nan 8.190 nan 0.000 0.457 107 P HA -0.113 nan 4.420 nan 0.000 0.229 107 P C 0.368 177.641 177.300 -0.044 0.000 1.147 107 P CA 1.252 64.187 63.100 -0.275 0.000 0.766 107 P CB -0.235 31.420 31.700 -0.076 0.000 0.775 108 W N -3.198 118.101 121.300 -0.001 0.000 1.737 108 W HA 0.416 5.082 4.660 0.011 0.000 0.262 108 W C 0.192 176.706 176.519 -0.008 0.000 0.852 108 W CA -0.352 56.990 57.345 -0.005 0.000 1.462 108 W CB -0.742 28.715 29.460 -0.004 0.000 1.005 108 W HN -0.161 nan 8.180 nan 0.000 0.472 109 E N 0.727 120.870 120.200 -0.095 0.000 2.743 109 E HA -0.014 4.342 4.350 0.009 0.000 0.222 109 E C -0.190 176.367 176.600 -0.071 0.000 0.959 109 E CA 0.249 56.627 56.400 -0.037 0.000 1.198 109 E CB 0.327 29.988 29.700 -0.064 0.000 1.100 109 E HN 0.069 nan 8.360 nan 0.000 0.518 110 D N 2.047 122.390 120.400 -0.095 0.000 2.772 110 D HA -0.142 4.503 4.640 0.009 0.000 0.233 110 D C -0.962 175.260 176.300 -0.130 0.000 1.143 110 D CA 0.841 54.784 54.000 -0.096 0.000 0.700 110 D CB -0.334 40.432 40.800 -0.056 0.000 1.076 110 D HN -0.079 nan 8.370 nan 0.000 0.430 111 K N 0.741 121.039 120.400 -0.169 0.000 2.244 111 K HA 0.731 5.057 4.320 0.009 0.000 0.260 111 K C -0.061 176.407 176.600 -0.220 0.000 0.951 111 K CA -0.773 55.408 56.287 -0.176 0.000 0.826 111 K CB 2.015 34.421 32.500 -0.157 0.000 1.108 111 K HN 0.392 nan 8.250 nan 0.000 0.433 112 I N 0.649 121.050 120.570 -0.282 0.000 2.841 112 I HA 0.349 4.525 4.170 0.009 0.000 0.298 112 I C -1.352 174.505 176.117 -0.433 0.000 1.304 112 I CA -0.128 60.946 61.300 -0.376 0.000 1.019 112 I CB 2.021 39.685 38.000 -0.560 0.000 1.282 112 I HN 0.826 nan 8.210 nan 0.000 0.432 113 S N 6.088 121.675 115.700 -0.188 0.000 2.587 113 S HA 0.592 5.068 4.470 0.009 0.000 0.269 113 S C -1.116 173.696 174.600 0.353 0.000 1.154 113 S CA -0.904 57.365 58.200 0.114 0.000 0.824 113 S CB 1.369 64.619 63.200 0.084 0.000 1.118 113 S HN 0.500 nan 8.310 nan 0.000 0.462 114 I N 2.475 123.315 120.570 0.450 0.000 2.312 114 I HA 0.195 4.370 4.170 0.009 0.000 0.291 114 I C 0.316 176.597 176.117 0.274 0.000 1.031 114 I CA -0.677 60.850 61.300 0.378 0.000 1.293 114 I CB 1.048 39.260 38.000 0.353 0.000 1.403 114 I HN 0.554 nan 8.210 nan 0.000 0.484 115 L N 5.642 127.007 121.223 0.236 0.000 2.127 115 L HA 0.176 4.522 4.340 0.009 0.000 0.203 115 L C 0.726 177.700 176.870 0.174 0.000 1.080 115 L CA 1.348 56.292 54.840 0.174 0.000 0.768 115 L CB -0.622 41.521 42.059 0.141 0.000 0.924 115 L HN 0.651 nan 8.230 nan 0.000 0.444 116 N N -1.989 116.845 118.700 0.223 0.000 2.961 116 N HA 0.254 4.999 4.740 0.009 0.000 0.245 116 N C -1.842 173.819 175.510 0.251 0.000 1.404 116 N CA -0.333 52.812 53.050 0.159 0.000 0.880 116 N CB 1.961 40.504 38.487 0.093 0.000 1.461 116 N HN -0.066 nan 8.380 nan 0.000 0.510 117 Y N -0.829 119.497 120.300 0.043 0.000 2.641 117 Y HA 0.592 5.153 4.550 0.019 0.000 0.333 117 Y C -1.767 174.067 175.900 -0.109 0.000 1.174 117 Y CA -0.877 57.167 58.100 -0.093 0.000 1.057 117 Y CB 1.120 39.494 38.460 -0.142 0.000 1.322 117 Y HN 0.458 nan 8.280 nan 0.000 0.457 118 K N 2.806 123.182 120.400 -0.040 0.000 2.581 118 K HA 0.746 5.071 4.320 0.009 0.000 0.249 118 K C -2.137 174.477 176.600 0.023 0.000 0.966 118 K CA -0.338 55.923 56.287 -0.042 0.000 0.811 118 K CB 1.574 34.050 32.500 -0.041 0.000 1.223 118 K HN 0.961 nan 8.250 nan 0.000 0.438 119 c N 2.805 121.473 118.600 0.113 0.000 2.561 119 c HA 0.665 5.240 4.570 0.009 0.000 0.319 119 c C -0.728 173.444 174.090 0.138 0.000 1.198 119 c CA -0.783 55.617 56.329 0.118 0.000 1.665 119 c CB 1.299 43.926 42.510 0.196 0.000 2.258 119 c HN 0.846 nan 8.230 nan 0.000 0.493 120 R N 1.338 121.938 120.500 0.167 0.000 2.548 120 R HA 0.350 4.695 4.340 0.009 0.000 0.280 120 R C -1.406 174.990 176.300 0.160 0.000 1.061 120 R CA -0.856 55.333 56.100 0.149 0.000 0.915 120 R CB 1.745 32.130 30.300 0.142 0.000 1.210 120 R HN 0.572 nan 8.270 nan 0.000 0.442 121 K N 1.370 121.844 120.400 0.124 0.000 2.401 121 K HA 0.142 4.467 4.320 0.009 0.000 0.278 121 K C 0.252 176.911 176.600 0.098 0.000 1.018 121 K CA -0.103 56.253 56.287 0.115 0.000 0.981 121 K CB 0.525 33.077 32.500 0.087 0.000 0.933 121 K HN 0.215 nan 8.250 nan 0.000 0.477 122 V N 0.000 119.973 119.914 0.098 0.000 2.409 122 V HA 0.000 4.126 4.120 0.009 0.000 0.244 122 V CA 0.000 62.339 62.300 0.064 0.000 1.235 122 V CB 0.000 31.860 31.823 0.061 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556