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 1efn_1_B DATA FIRST_RESID 71 DATA SEQUENCE RPQVPLRPMT YKAAVDLSHF LKEKGGLEGL IHSQRRQDIL DLWIYHTQGY DATA SEQUENCE FPDWQNYTPG PGVRYPLTFG WCYKLVPVXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXREV LEWRFDSRLA FHHVARELHP EYF 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 71 R HA 0.000 nan 4.340 nan 0.000 0.208 71 R C 0.000 176.313 176.300 0.022 0.000 0.893 71 R CA 0.000 56.121 56.100 0.034 0.000 0.921 71 R CB 0.000 30.352 30.300 0.086 0.000 0.687 72 P HA -0.112 nan 4.420 nan 0.000 0.269 72 P C -1.003 176.077 177.300 -0.366 0.000 1.205 72 P CA -0.153 62.865 63.100 -0.136 0.000 0.780 72 P CB 0.573 32.197 31.700 -0.127 0.000 0.858 73 Q N 2.045 121.622 119.800 -0.372 0.000 2.295 73 Q HA 0.132 4.472 4.340 -0.001 0.000 0.259 73 Q C -0.397 175.327 176.000 -0.460 0.000 0.976 73 Q CA -0.309 55.126 55.803 -0.614 0.000 0.923 73 Q CB 0.600 29.102 28.738 -0.393 0.000 1.185 73 Q HN 0.248 nan 8.270 nan 0.000 0.410 74 V N 7.121 126.725 119.914 -0.517 0.000 3.083 74 V HA -0.063 4.057 4.120 -0.001 0.000 0.303 74 V C -1.873 174.056 176.094 -0.275 0.000 1.151 74 V CA -0.451 61.637 62.300 -0.355 0.000 1.275 74 V CB 0.309 31.910 31.823 -0.371 0.000 0.950 74 V HN 0.797 nan 8.190 nan 0.000 0.506 75 P HA 0.110 nan 4.420 nan 0.000 0.267 75 P C -0.328 176.894 177.300 -0.130 0.000 1.200 75 P CA -0.086 62.930 63.100 -0.140 0.000 0.772 75 P CB 0.390 32.020 31.700 -0.116 0.000 0.855 76 L N 3.671 124.867 121.223 -0.045 0.000 2.467 76 L HA 0.353 4.693 4.340 -0.001 0.000 0.270 76 L C 0.203 177.045 176.870 -0.047 0.000 1.205 76 L CA 0.011 54.864 54.840 0.022 0.000 0.828 76 L CB 0.168 42.306 42.059 0.131 0.000 1.101 76 L HN 0.503 nan 8.230 nan 0.000 0.479 77 R N 3.242 123.705 120.500 -0.062 0.000 2.536 77 R HA 0.490 4.830 4.340 -0.001 0.000 0.269 77 R C -2.995 173.349 176.300 0.073 0.000 1.113 77 R CA -1.637 54.429 56.100 -0.056 0.000 0.948 77 R CB 0.827 31.031 30.300 -0.159 0.000 1.237 77 R HN 0.369 nan 8.270 nan 0.000 0.441 78 P HA -0.057 nan 4.420 nan 0.000 0.267 78 P C -0.641 176.786 177.300 0.212 0.000 1.200 78 P CA -0.374 62.815 63.100 0.148 0.000 0.772 78 P CB 0.632 32.380 31.700 0.079 0.000 0.855 79 M N 3.238 122.909 119.600 0.119 0.000 2.242 79 M HA 0.343 4.822 4.480 -0.001 0.000 0.344 79 M C -0.262 176.004 176.300 -0.057 0.000 1.140 79 M CA 0.708 55.942 55.300 -0.109 0.000 1.160 79 M CB 0.069 32.575 32.600 -0.157 0.000 1.491 79 M HN 0.562 nan 8.290 nan 0.000 0.459 80 T N 1.687 116.166 114.554 -0.125 0.000 2.868 80 T HA 0.284 4.634 4.350 -0.001 0.000 0.306 80 T C 0.298 174.963 174.700 -0.058 0.000 1.224 80 T CA -0.634 61.450 62.100 -0.026 0.000 1.012 80 T CB 0.372 69.246 68.868 0.010 0.000 1.221 80 T HN 0.696 nan 8.240 nan 0.000 0.499 81 Y N 1.878 122.117 120.300 -0.102 0.000 2.062 81 Y HA -0.238 4.311 4.550 -0.001 0.000 0.276 81 Y C 2.516 178.304 175.900 -0.187 0.000 1.189 81 Y CA 2.559 60.555 58.100 -0.172 0.000 1.130 81 Y CB -0.132 38.217 38.460 -0.184 0.000 0.959 81 Y HN 0.799 nan 8.280 nan 0.000 0.499 82 K N -0.003 120.334 120.400 -0.105 0.000 2.063 82 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 82 K C 2.215 178.683 176.600 -0.221 0.000 1.048 82 K CA 1.436 57.623 56.287 -0.167 0.000 0.928 82 K CB -0.499 31.995 32.500 -0.009 0.000 0.713 82 K HN 0.457 nan 8.250 nan 0.000 0.442 83 A N 0.807 123.495 122.820 -0.221 0.000 1.969 83 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 83 A C 2.259 179.577 177.584 -0.442 0.000 1.169 83 A CA 1.718 53.559 52.037 -0.327 0.000 0.635 83 A CB -0.571 18.148 19.000 -0.469 0.000 0.810 83 A HN 0.489 nan 8.150 nan 0.000 0.445 84 A N -0.514 122.050 122.820 -0.427 0.000 1.873 84 A HA 0.034 4.354 4.320 -0.001 0.000 0.215 84 A C 2.197 179.660 177.584 -0.201 0.000 1.186 84 A CA 1.659 53.505 52.037 -0.318 0.000 0.616 84 A CB -0.899 17.984 19.000 -0.194 0.000 0.823 84 A HN 0.369 nan 8.150 nan 0.000 0.442 85 V N 0.777 120.453 119.914 -0.397 0.000 2.343 85 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 85 V C 2.133 178.122 176.094 -0.175 0.000 1.051 85 V CA 2.324 64.386 62.300 -0.398 0.000 1.036 85 V CB -0.837 30.653 31.823 -0.555 0.000 0.654 85 V HN 0.486 nan 8.190 nan 0.000 0.451 86 D N 0.005 120.346 120.400 -0.097 0.000 2.117 86 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 86 D C 2.161 178.533 176.300 0.119 0.000 0.982 86 D CA 1.079 55.105 54.000 0.044 0.000 0.828 86 D CB -0.250 40.551 40.800 0.003 0.000 0.967 86 D HN 0.320 nan 8.370 nan 0.000 0.464 87 L N 0.662 121.921 121.223 0.060 0.000 2.083 87 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 87 L C 2.452 179.590 176.870 0.446 0.000 1.083 87 L CA 0.843 55.827 54.840 0.239 0.000 0.752 87 L CB -0.270 41.842 42.059 0.088 0.000 0.899 87 L HN -0.027 nan 8.230 nan 0.000 0.433 88 S N -1.042 114.844 115.700 0.312 0.000 2.353 88 S HA -0.252 4.217 4.470 -0.001 0.000 0.222 88 S C 1.776 176.530 174.600 0.256 0.000 1.035 88 S CA 1.586 59.927 58.200 0.235 0.000 1.025 88 S CB -0.516 62.590 63.200 -0.155 0.000 0.902 88 S HN 0.555 nan 8.310 nan 0.000 0.440 89 H N -0.709 118.534 119.070 0.287 0.000 2.462 89 H HA 0.051 4.606 4.556 -0.001 0.000 0.292 89 H C 1.854 177.291 175.328 0.181 0.000 1.049 89 H CA 1.191 57.340 56.048 0.168 0.000 1.334 89 H CB -0.148 29.685 29.762 0.118 0.000 1.404 89 H HN 0.391 nan 8.280 nan 0.000 0.544 90 F N 1.281 121.361 119.950 0.216 0.000 2.084 90 F HA -0.152 4.375 4.527 -0.001 0.000 0.296 90 F C 1.788 177.692 175.800 0.174 0.000 1.111 90 F CA 1.287 59.396 58.000 0.181 0.000 1.224 90 F CB -0.427 38.687 39.000 0.189 0.000 0.991 90 F HN 0.003 nan 8.300 nan 0.000 0.471 91 L N 0.166 121.516 121.223 0.211 0.000 2.275 91 L HA -0.170 4.170 4.340 -0.001 0.000 0.215 91 L C 2.494 179.371 176.870 0.013 0.000 1.119 91 L CA 1.180 56.056 54.840 0.060 0.000 0.790 91 L CB -0.642 41.567 42.059 0.251 0.000 0.919 91 L HN 0.167 nan 8.230 nan 0.000 0.443 92 K N 0.364 120.813 120.400 0.081 0.000 2.062 92 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 92 K C 1.888 178.434 176.600 -0.090 0.000 1.051 92 K CA 1.096 57.370 56.287 -0.021 0.000 0.941 92 K CB 0.147 32.528 32.500 -0.198 0.000 0.719 92 K HN 0.311 nan 8.250 nan 0.000 0.440 93 E N 0.345 120.490 120.200 -0.092 0.000 2.023 93 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 93 E C 1.294 177.799 176.600 -0.160 0.000 1.003 93 E CA 1.792 58.123 56.400 -0.115 0.000 0.809 93 E CB -0.125 29.511 29.700 -0.107 0.000 0.755 93 E HN 0.161 nan 8.360 nan 0.000 0.449 94 K N 1.885 122.128 120.400 -0.260 0.000 3.000 94 K HA 0.210 4.529 4.320 -0.001 0.000 0.265 94 K C 0.327 176.817 176.600 -0.184 0.000 1.260 94 K CA 0.455 56.592 56.287 -0.251 0.000 1.209 94 K CB -0.996 31.273 32.500 -0.385 0.000 1.484 94 K HN 0.300 nan 8.250 nan 0.000 0.283 95 G N -0.404 108.319 108.800 -0.128 0.000 2.241 95 G HA2 0.319 4.278 3.960 -0.001 0.000 0.235 95 G HA3 0.319 4.278 3.960 -0.001 0.000 0.235 95 G C 1.120 175.962 174.900 -0.098 0.000 1.127 95 G CA 0.624 45.670 45.100 -0.090 0.000 0.867 95 G HN 1.292 nan 8.290 nan 0.000 0.473 96 G N 0.814 109.563 108.800 -0.085 0.000 3.976 96 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.178 96 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.178 96 G C 1.289 176.127 174.900 -0.104 0.000 0.859 96 G CA 0.203 45.242 45.100 -0.101 0.000 0.895 96 G HN 0.536 nan 8.290 nan 0.000 0.390 97 L N 0.895 122.020 121.223 -0.163 0.000 2.240 97 L HA 0.226 4.565 4.340 -0.001 0.000 0.211 97 L C 1.175 178.102 176.870 0.095 0.000 1.106 97 L CA 0.328 55.023 54.840 -0.242 0.000 0.793 97 L CB -0.034 41.606 42.059 -0.699 0.000 0.927 97 L HN 0.117 nan 8.230 nan 0.000 0.446 98 E N 0.586 120.877 120.200 0.152 0.000 2.606 98 E HA 0.073 4.423 4.350 -0.001 0.000 0.248 98 E C 1.157 177.868 176.600 0.185 0.000 1.005 98 E CA 0.934 57.467 56.400 0.222 0.000 0.946 98 E CB 0.085 29.872 29.700 0.144 0.000 0.928 98 E HN 0.334 nan 8.360 nan 0.000 0.494 99 G N 3.452 112.384 108.800 0.221 0.000 2.270 99 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.268 99 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.268 99 G C 0.292 175.301 174.900 0.181 0.000 0.982 99 G CA 0.395 45.594 45.100 0.164 0.000 0.628 99 G HN 0.606 nan 8.290 nan 0.000 0.544 100 L N 2.349 123.718 121.223 0.242 0.000 2.578 100 L HA 0.270 4.610 4.340 -0.001 0.000 0.279 100 L C 0.869 177.921 176.870 0.304 0.000 1.227 100 L CA -0.310 54.694 54.840 0.274 0.000 0.900 100 L CB 0.108 42.363 42.059 0.326 0.000 1.144 100 L HN 0.223 nan 8.230 nan 0.000 0.496 101 I N 5.725 126.398 120.570 0.172 0.000 2.587 101 I HA -0.010 4.160 4.170 -0.001 0.000 0.284 101 I C 0.900 177.031 176.117 0.022 0.000 1.134 101 I CA 0.256 61.601 61.300 0.074 0.000 1.410 101 I CB -0.415 37.604 38.000 0.031 0.000 1.392 101 I HN 0.676 nan 8.210 nan 0.000 0.545 102 H N 5.444 124.336 119.070 -0.296 0.000 2.771 102 H HA 0.177 4.733 4.556 -0.001 0.000 0.364 102 H C -0.303 174.832 175.328 -0.322 0.000 1.133 102 H CA 0.290 55.961 56.048 -0.629 0.000 1.423 102 H CB 1.070 30.347 29.762 -0.808 0.000 1.425 102 H HN 0.636 nan 8.280 nan 0.000 0.606 103 S N 2.653 117.786 115.700 -0.946 0.000 2.584 103 S HA -0.007 4.462 4.470 -0.001 0.000 0.280 103 S C 0.472 174.669 174.600 -0.672 0.000 1.162 103 S CA -0.729 57.130 58.200 -0.568 0.000 0.951 103 S CB 1.783 64.843 63.200 -0.234 0.000 1.108 103 S HN 0.796 nan 8.310 nan 0.000 0.464 104 Q N 3.146 122.666 119.800 -0.468 0.000 2.173 104 Q HA -0.092 4.248 4.340 -0.001 0.000 0.208 104 Q C 1.966 177.881 176.000 -0.141 0.000 0.989 104 Q CA 2.024 57.675 55.803 -0.254 0.000 0.872 104 Q CB -0.083 28.585 28.738 -0.117 0.000 0.909 104 Q HN 0.635 nan 8.270 nan 0.000 0.420 105 R N -0.081 120.349 120.500 -0.118 0.000 2.066 105 R HA -0.011 4.328 4.340 -0.001 0.000 0.232 105 R C 2.223 178.518 176.300 -0.009 0.000 1.131 105 R CA 1.677 57.746 56.100 -0.051 0.000 0.955 105 R CB -0.289 29.984 30.300 -0.045 0.000 0.851 105 R HN 0.320 nan 8.270 nan 0.000 0.432 106 R N 0.079 120.573 120.500 -0.010 0.000 2.091 106 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 106 R C 2.378 178.824 176.300 0.243 0.000 1.136 106 R CA 1.731 57.900 56.100 0.115 0.000 0.959 106 R CB -0.247 30.163 30.300 0.183 0.000 0.856 106 R HN 0.367 nan 8.270 nan 0.000 0.437 107 Q N 0.522 120.469 119.800 0.246 0.000 2.083 107 Q HA -0.157 4.183 4.340 -0.001 0.000 0.198 107 Q C 1.087 177.184 176.000 0.161 0.000 0.969 107 Q CA 1.484 57.514 55.803 0.378 0.000 0.838 107 Q CB 0.159 29.145 28.738 0.413 0.000 0.900 107 Q HN 0.220 nan 8.270 nan 0.000 0.436 108 D N 0.635 121.075 120.400 0.067 0.000 2.149 108 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 108 D C 1.871 178.205 176.300 0.057 0.000 0.990 108 D CA 1.049 55.062 54.000 0.023 0.000 0.839 108 D CB -0.131 40.666 40.800 -0.004 0.000 0.948 108 D HN 0.366 nan 8.370 nan 0.000 0.460 109 I N 0.456 121.071 120.570 0.075 0.000 2.202 109 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 109 I C 2.572 178.778 176.117 0.148 0.000 1.091 109 I CA 0.521 61.876 61.300 0.091 0.000 1.368 109 I CB -0.146 37.890 38.000 0.060 0.000 1.058 109 I HN 0.032 nan 8.210 nan 0.000 0.410 110 L N 0.743 122.050 121.223 0.139 0.000 2.012 110 L HA -0.284 4.055 4.340 -0.001 0.000 0.210 110 L C 2.130 179.178 176.870 0.297 0.000 1.073 110 L CA 1.902 56.849 54.840 0.178 0.000 0.748 110 L CB -0.471 41.648 42.059 0.099 0.000 0.891 110 L HN 0.291 nan 8.230 nan 0.000 0.431 111 D N -0.204 120.308 120.400 0.187 0.000 2.144 111 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 111 D C 2.312 178.755 176.300 0.239 0.000 0.984 111 D CA 1.095 55.203 54.000 0.180 0.000 0.834 111 D CB -0.155 40.611 40.800 -0.057 0.000 0.955 111 D HN 0.349 nan 8.370 nan 0.000 0.465 112 L N -0.838 120.507 121.223 0.204 0.000 2.093 112 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 112 L C 2.320 179.360 176.870 0.284 0.000 1.085 112 L CA 0.630 55.608 54.840 0.230 0.000 0.755 112 L CB -0.283 41.872 42.059 0.159 0.000 0.904 112 L HN 0.153 nan 8.230 nan 0.000 0.435 113 W N 1.262 122.637 121.300 0.126 0.000 2.355 113 W HA -0.210 4.450 4.660 -0.001 0.000 0.309 113 W C 2.217 178.846 176.519 0.183 0.000 1.206 113 W CA 1.585 59.001 57.345 0.118 0.000 1.284 113 W CB -0.151 29.365 29.460 0.092 0.000 1.145 113 W HN -0.028 nan 8.180 nan 0.000 0.502 114 I N -0.357 120.372 120.570 0.265 0.000 2.361 114 I HA -0.323 3.847 4.170 -0.001 0.000 0.251 114 I C 2.334 178.500 176.117 0.082 0.000 1.133 114 I CA 1.327 62.685 61.300 0.097 0.000 1.413 114 I CB -0.890 37.350 38.000 0.400 0.000 1.073 114 I HN 0.058 nan 8.210 nan 0.000 0.424 115 Y N 1.320 121.643 120.300 0.040 0.000 2.114 115 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 115 Y C 2.745 178.597 175.900 -0.081 0.000 1.143 115 Y CA 2.119 60.212 58.100 -0.011 0.000 1.135 115 Y CB -0.966 37.481 38.460 -0.021 0.000 0.980 115 Y HN 0.287 nan 8.280 nan 0.000 0.499 116 H N -1.075 117.805 119.070 -0.317 0.000 2.326 116 H HA -0.081 4.475 4.556 -0.001 0.000 0.301 116 H C 2.033 177.125 175.328 -0.393 0.000 1.081 116 H CA 2.475 58.269 56.048 -0.423 0.000 1.334 116 H CB -0.275 29.316 29.762 -0.286 0.000 1.385 116 H HN 0.285 nan 8.280 nan 0.000 0.504 117 T N 0.220 114.587 114.554 -0.312 0.000 2.701 117 T HA -0.099 4.251 4.350 -0.001 0.000 0.263 117 T C 1.546 175.985 174.700 -0.434 0.000 1.040 117 T CA 1.579 63.404 62.100 -0.459 0.000 1.147 117 T CB -0.024 68.268 68.868 -0.959 0.000 0.865 117 T HN 0.405 nan 8.240 nan 0.000 0.426 118 Q N -0.672 118.883 119.800 -0.408 0.000 2.317 118 Q HA 0.313 4.653 4.340 -0.001 0.000 0.220 118 Q C 1.558 177.209 176.000 -0.583 0.000 0.873 118 Q CA 0.633 56.178 55.803 -0.430 0.000 0.936 118 Q CB 0.957 29.501 28.738 -0.323 0.000 1.105 118 Q HN 0.642 nan 8.270 nan 0.000 0.520 119 G N 0.908 109.467 108.800 -0.402 0.000 2.141 119 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.231 119 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.231 119 G C -0.612 174.159 174.900 -0.215 0.000 0.984 119 G CA -0.274 44.641 45.100 -0.309 0.000 0.660 119 G HN 0.206 nan 8.290 nan 0.000 0.525 120 Y N 0.032 120.402 120.300 0.117 0.000 2.425 120 Y HA 0.576 5.126 4.550 -0.000 0.000 0.347 120 Y C 0.779 176.800 175.900 0.201 0.000 0.976 120 Y CA -1.921 56.226 58.100 0.078 0.000 1.190 120 Y CB 0.295 38.645 38.460 -0.183 0.000 1.136 120 Y HN 0.178 nan 8.280 nan 0.000 0.517 121 F N 7.307 127.341 119.950 0.141 0.000 2.612 121 F HA 0.056 4.582 4.527 -0.001 0.000 0.389 121 F C -1.633 174.173 175.800 0.010 0.000 1.055 121 F CA -2.065 55.833 58.000 -0.171 0.000 1.232 121 F CB 0.601 39.535 39.000 -0.111 0.000 1.044 121 F HN 0.361 nan 8.300 nan 0.000 0.560 122 P HA 0.016 nan 4.420 nan 0.000 0.245 122 P C -0.831 176.322 177.300 -0.244 0.000 1.670 122 P CA 0.343 63.274 63.100 -0.282 0.000 1.146 122 P CB -0.097 31.369 31.700 -0.389 0.000 1.954 123 D N 0.838 121.225 120.400 -0.023 0.000 2.640 123 D HA -0.025 4.614 4.640 -0.001 0.000 0.282 123 D C 0.892 177.172 176.300 -0.034 0.000 1.558 123 D CA -0.339 53.646 54.000 -0.025 0.000 0.820 123 D CB -0.876 40.032 40.800 0.181 0.000 1.243 123 D HN 0.310 nan 8.370 nan 0.000 0.456 124 W N 0.579 121.810 121.300 -0.114 0.000 2.644 124 W HA 0.250 4.909 4.660 -0.001 0.000 0.279 124 W C 0.833 177.184 176.519 -0.280 0.000 1.164 124 W CA -0.055 57.194 57.345 -0.160 0.000 1.457 124 W CB -0.668 28.687 29.460 -0.175 0.000 1.087 124 W HN -0.038 nan 8.180 nan 0.000 0.573 125 Q N 2.990 121.880 119.800 -1.518 0.000 3.151 125 Q HA 0.040 4.380 4.340 -0.001 0.000 0.277 125 Q C -0.633 174.803 176.000 -0.940 0.000 1.343 125 Q CA 0.207 55.126 55.803 -1.474 0.000 0.925 125 Q CB -0.677 26.847 28.738 -2.022 0.000 1.771 125 Q HN 0.034 nan 8.270 nan 0.000 0.514 126 N N 1.500 119.802 118.700 -0.663 0.000 2.430 126 N HA 0.242 4.982 4.740 -0.001 0.000 0.292 126 N C -1.329 173.866 175.510 -0.524 0.000 1.051 126 N CA -0.104 52.652 53.050 -0.490 0.000 0.917 126 N CB 0.913 39.200 38.487 -0.334 0.000 1.164 126 N HN 0.227 nan 8.380 nan 0.000 0.484 127 Y N -0.499 119.731 120.300 -0.118 0.000 2.528 127 Y HA 0.289 4.838 4.550 -0.001 0.000 0.335 127 Y C 1.394 177.216 175.900 -0.130 0.000 1.093 127 Y CA -0.835 57.228 58.100 -0.060 0.000 1.134 127 Y CB 0.821 39.227 38.460 -0.089 0.000 1.253 127 Y HN 0.394 nan 8.280 nan 0.000 0.478 128 T N -0.487 114.152 114.554 0.142 0.000 2.748 128 T HA 0.301 4.650 4.350 -0.001 0.000 0.304 128 T C -2.428 172.252 174.700 -0.033 0.000 1.041 128 T CA -1.466 60.643 62.100 0.014 0.000 1.033 128 T CB 0.458 69.452 68.868 0.209 0.000 0.995 128 T HN 0.256 nan 8.240 nan 0.000 0.536 129 P HA 0.350 nan 4.420 nan 0.000 0.272 129 P C 0.461 177.777 177.300 0.026 0.000 1.254 129 P CA -0.251 62.834 63.100 -0.025 0.000 0.795 129 P CB 0.026 31.720 31.700 -0.010 0.000 1.022 130 G N -0.101 108.712 108.800 0.022 0.000 2.557 130 G HA2 0.599 4.559 3.960 -0.001 0.000 0.302 130 G HA3 0.599 4.559 3.960 -0.001 0.000 0.302 130 G C -2.362 172.570 174.900 0.053 0.000 1.311 130 G CA -0.955 44.157 45.100 0.019 0.000 1.030 130 G HN 0.406 nan 8.290 nan 0.000 0.509 131 P HA 0.680 nan 4.420 nan 0.000 0.284 131 P C 0.342 177.649 177.300 0.011 0.000 1.287 131 P CA 0.627 63.733 63.100 0.011 0.000 0.824 131 P CB 1.697 33.402 31.700 0.009 0.000 1.180 132 G N -1.055 107.732 108.800 -0.020 0.000 2.418 132 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.206 132 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.206 132 G C -1.010 173.833 174.900 -0.095 0.000 1.202 132 G CA -0.340 44.742 45.100 -0.030 0.000 1.061 132 G HN 0.520 nan 8.290 nan 0.000 0.563 133 V N 1.279 121.111 119.914 -0.138 0.000 2.583 133 V HA 0.596 4.716 4.120 -0.001 0.000 0.287 133 V C 0.562 176.394 176.094 -0.438 0.000 1.051 133 V CA 0.081 62.184 62.300 -0.328 0.000 1.010 133 V CB 1.292 32.847 31.823 -0.448 0.000 0.988 133 V HN 0.668 nan 8.190 nan 0.000 0.478 134 R N 3.654 123.893 120.500 -0.434 0.000 2.265 134 R HA 0.482 4.822 4.340 -0.001 0.000 0.328 134 R C -1.152 175.014 176.300 -0.225 0.000 0.969 134 R CA -0.398 55.542 56.100 -0.267 0.000 0.832 134 R CB 0.508 30.668 30.300 -0.235 0.000 1.139 134 R HN 0.564 nan 8.270 nan 0.000 0.457 135 Y N 3.925 124.370 120.300 0.242 0.000 2.299 135 Y HA 0.306 4.856 4.550 -0.001 0.000 0.326 135 Y C -1.613 174.565 175.900 0.463 0.000 1.164 135 Y CA -2.512 55.784 58.100 0.326 0.000 1.234 135 Y CB 0.745 39.366 38.460 0.268 0.000 1.219 135 Y HN 0.477 nan 8.280 nan 0.000 0.497 136 P HA 0.046 nan 4.420 nan 0.000 0.271 136 P C 0.246 177.832 177.300 0.477 0.000 1.220 136 P CA 0.209 63.626 63.100 0.528 0.000 0.768 136 P CB 1.136 33.297 31.700 0.768 0.000 0.848 137 L N 1.590 123.001 121.223 0.314 0.000 2.240 137 L HA 0.009 4.348 4.340 -0.001 0.000 0.211 137 L C 1.103 178.366 176.870 0.654 0.000 1.106 137 L CA 1.174 56.295 54.840 0.468 0.000 0.793 137 L CB -0.659 41.498 42.059 0.163 0.000 0.927 137 L HN 0.347 nan 8.230 nan 0.000 0.446 138 T N 1.545 116.369 114.554 0.450 0.000 2.737 138 T HA 0.110 4.460 4.350 -0.001 0.000 0.296 138 T C -0.240 174.720 174.700 0.433 0.000 0.922 138 T CA -0.262 62.087 62.100 0.416 0.000 1.079 138 T CB 0.211 69.280 68.868 0.335 0.000 0.892 138 T HN -0.102 nan 8.240 nan 0.000 0.514 139 F N 3.276 123.243 119.950 0.028 0.000 2.543 139 F HA 0.468 4.995 4.527 -0.001 0.000 0.375 139 F C 1.274 177.114 175.800 0.066 0.000 1.075 139 F CA 0.387 58.298 58.000 -0.149 0.000 1.225 139 F CB -0.142 38.529 39.000 -0.549 0.000 1.099 139 F HN 0.772 nan 8.300 nan 0.000 0.561 140 G N 5.165 113.837 108.800 -0.214 0.000 2.481 140 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.200 140 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.200 140 G C -0.026 174.754 174.900 -0.200 0.000 1.012 140 G CA -0.178 44.582 45.100 -0.567 0.000 0.676 140 G HN 0.749 nan 8.290 nan 0.000 0.488 141 W N 2.852 124.092 121.300 -0.099 0.000 2.529 141 W HA 0.437 5.096 4.660 -0.001 0.000 0.319 141 W C 0.044 176.583 176.519 0.033 0.000 1.362 141 W CA -0.130 57.249 57.345 0.058 0.000 1.348 141 W CB 0.497 30.130 29.460 0.288 0.000 1.403 141 W HN 0.228 nan 8.180 nan 0.000 0.519 142 C N 6.776 125.725 119.300 -0.584 0.000 2.293 142 C HA 0.203 4.663 4.460 -0.001 0.000 0.380 142 C C -0.484 173.795 174.990 -1.185 0.000 1.343 142 C CA -0.093 58.387 59.018 -0.898 0.000 1.754 142 C CB -2.236 24.733 27.740 -1.284 0.000 2.265 142 C HN 0.432 nan 8.230 nan 0.000 0.579 143 Y N 1.030 120.788 120.300 -0.904 0.000 2.512 143 Y HA 0.559 5.108 4.550 -0.001 0.000 0.348 143 Y C 0.165 176.091 175.900 0.043 0.000 0.990 143 Y CA -0.842 56.998 58.100 -0.433 0.000 1.033 143 Y CB 1.436 39.672 38.460 -0.374 0.000 1.259 143 Y HN 0.249 nan 8.280 nan 0.000 0.461 144 K N 1.983 122.515 120.400 0.220 0.000 2.480 144 K HA 0.760 5.080 4.320 -0.001 0.000 0.258 144 K C -1.946 174.555 176.600 -0.165 0.000 0.990 144 K CA -0.973 55.353 56.287 0.065 0.000 0.857 144 K CB 2.168 34.662 32.500 -0.010 0.000 1.384 144 K HN 0.556 nan 8.250 nan 0.000 0.446 145 L N 1.967 122.916 121.223 -0.457 0.000 2.272 145 L HA 0.434 4.774 4.340 -0.001 0.000 0.289 145 L C -0.887 175.784 176.870 -0.332 0.000 1.032 145 L CA -1.251 53.274 54.840 -0.525 0.000 0.810 145 L CB 1.660 43.198 42.059 -0.869 0.000 1.205 145 L HN 0.362 nan 8.230 nan 0.000 0.422 146 V N 4.825 124.614 119.914 -0.209 0.000 2.384 146 V HA 0.327 4.447 4.120 -0.001 0.000 0.287 146 V C -2.130 173.902 176.094 -0.103 0.000 1.020 146 V CA -1.992 60.227 62.300 -0.135 0.000 0.850 146 V CB 1.819 33.604 31.823 -0.063 0.000 0.987 146 V HN 0.575 nan 8.190 nan 0.000 0.436 147 P HA 0.121 nan 4.420 nan 0.000 0.261 147 P C -0.022 177.254 177.300 -0.040 0.000 1.173 147 P CA 1.144 64.205 63.100 -0.065 0.000 0.760 147 P CB 0.382 32.050 31.700 -0.052 0.000 0.783 179 E N 1.050 121.234 120.200 -0.026 0.000 2.415 179 E HA 0.382 4.732 4.350 -0.001 0.000 0.260 179 E C -0.619 175.955 176.600 -0.042 0.000 1.016 179 E CA -0.090 56.290 56.400 -0.033 0.000 0.924 179 E CB 0.907 30.584 29.700 -0.038 0.000 0.961 179 E HN 0.397 nan 8.360 nan 0.000 0.459 180 V N 6.563 126.452 119.914 -0.040 0.000 2.498 180 V HA 0.233 4.352 4.120 -0.001 0.000 0.279 180 V C 0.319 176.376 176.094 -0.061 0.000 1.048 180 V CA -0.184 62.090 62.300 -0.044 0.000 0.967 180 V CB 0.666 32.471 31.823 -0.031 0.000 0.988 180 V HN 0.548 nan 8.190 nan 0.000 0.473 181 L N 4.496 125.671 121.223 -0.080 0.000 2.301 181 L HA 0.741 5.081 4.340 -0.001 0.000 0.264 181 L C -0.241 176.557 176.870 -0.120 0.000 1.016 181 L CA -0.680 54.083 54.840 -0.129 0.000 0.821 181 L CB 2.229 44.154 42.059 -0.224 0.000 1.346 181 L HN 0.571 nan 8.230 nan 0.000 0.429 182 E N -0.343 119.776 120.200 -0.134 0.000 2.393 182 E HA 0.330 4.680 4.350 -0.001 0.000 0.273 182 E C -1.715 174.858 176.600 -0.044 0.000 0.918 182 E CA -0.728 55.647 56.400 -0.041 0.000 0.773 182 E CB 2.269 32.001 29.700 0.053 0.000 1.275 182 E HN 0.333 nan 8.360 nan 0.000 0.451 183 W N 2.153 123.475 121.300 0.037 0.000 2.388 183 W HA 0.262 4.922 4.660 -0.001 0.000 0.308 183 W C -0.121 176.522 176.519 0.207 0.000 1.263 183 W CA -0.212 57.189 57.345 0.093 0.000 1.286 183 W CB 0.827 30.328 29.460 0.069 0.000 1.294 183 W HN 0.133 nan 8.180 nan 0.000 0.493 184 R N 4.016 124.769 120.500 0.422 0.000 2.439 184 R HA 0.209 4.548 4.340 -0.001 0.000 0.310 184 R C -0.873 175.516 176.300 0.148 0.000 0.955 184 R CA -1.187 55.075 56.100 0.270 0.000 0.853 184 R CB 1.425 31.796 30.300 0.118 0.000 1.171 184 R HN 0.325 nan 8.270 nan 0.000 0.449 185 F N 2.917 122.763 119.950 -0.173 0.000 2.506 185 F HA 0.062 4.588 4.527 -0.001 0.000 0.371 185 F C 0.181 175.811 175.800 -0.283 0.000 1.078 185 F CA 0.066 57.685 58.000 -0.634 0.000 1.195 185 F CB 0.508 39.138 39.000 -0.617 0.000 1.099 185 F HN 0.331 nan 8.300 nan 0.000 0.548 186 D N 4.328 124.340 120.400 -0.647 0.000 2.404 186 D HA 0.093 4.732 4.640 -0.001 0.000 0.267 186 D C 0.932 176.980 176.300 -0.419 0.000 1.194 186 D CA -0.037 53.789 54.000 -0.291 0.000 0.910 186 D CB 1.223 41.978 40.800 -0.076 0.000 1.090 186 D HN 0.550 nan 8.370 nan 0.000 0.511 187 S N 3.285 118.790 115.700 -0.325 0.000 2.422 187 S HA -0.307 4.163 4.470 -0.001 0.000 0.241 187 S C 1.772 176.434 174.600 0.103 0.000 1.076 187 S CA 2.098 60.263 58.200 -0.058 0.000 1.066 187 S CB -0.145 63.249 63.200 0.323 0.000 0.890 187 S HN 0.695 nan 8.310 nan 0.000 0.465 188 R N 0.458 121.066 120.500 0.180 0.000 2.323 188 R HA 0.148 4.488 4.340 -0.001 0.000 0.198 188 R C 1.873 178.371 176.300 0.329 0.000 0.988 188 R CA 0.750 57.084 56.100 0.389 0.000 1.041 188 R CB -0.515 29.977 30.300 0.320 0.000 0.926 188 R HN 0.422 nan 8.270 nan 0.000 0.476 189 L N 0.712 122.008 121.223 0.121 0.000 2.456 189 L HA 0.022 4.361 4.340 -0.001 0.000 0.224 189 L C 2.338 179.292 176.870 0.141 0.000 1.148 189 L CA 0.839 55.781 54.840 0.170 0.000 0.825 189 L CB -0.190 41.913 42.059 0.072 0.000 0.937 189 L HN 0.360 nan 8.230 nan 0.000 0.450 190 A N -1.190 121.527 122.820 -0.171 0.000 2.208 190 A HA 0.038 4.357 4.320 -0.001 0.000 0.209 190 A C 1.483 178.699 177.584 -0.615 0.000 1.161 190 A CA 0.660 52.351 52.037 -0.576 0.000 0.782 190 A CB -0.239 18.267 19.000 -0.823 0.000 0.816 190 A HN 0.377 nan 8.150 nan 0.000 0.477 191 F N -1.728 118.381 119.950 0.266 0.000 2.746 191 F HA 0.277 4.804 4.527 -0.001 0.000 0.313 191 F C 0.476 176.331 175.800 0.092 0.000 1.095 191 F CA -0.184 57.945 58.000 0.214 0.000 1.224 191 F CB 0.416 39.479 39.000 0.106 0.000 1.060 191 F HN 0.155 nan 8.300 nan 0.000 0.584 192 H N -0.343 119.038 119.070 0.519 0.000 3.013 192 H HA 0.165 4.721 4.556 -0.001 0.000 0.326 192 H C -0.763 174.676 175.328 0.184 0.000 0.973 192 H CA -0.386 55.812 56.048 0.250 0.000 1.369 192 H CB 0.735 30.589 29.762 0.155 0.000 1.598 192 H HN 0.181 nan 8.280 nan 0.000 0.518 193 H N 4.473 123.376 119.070 -0.278 0.000 3.195 193 H HA 0.054 4.609 4.556 -0.001 0.000 0.241 193 H C 0.913 176.152 175.328 -0.149 0.000 1.823 193 H CA -0.523 55.309 56.048 -0.360 0.000 1.466 193 H CB 0.145 29.422 29.762 -0.808 0.000 1.819 193 H HN 0.358 nan 8.280 nan 0.000 0.575 194 V N 3.059 122.996 119.914 0.039 0.000 2.252 194 V HA -0.363 3.757 4.120 -0.001 0.000 0.249 194 V C 2.657 178.665 176.094 -0.143 0.000 1.056 194 V CA 1.978 64.178 62.300 -0.167 0.000 1.022 194 V CB -0.981 30.551 31.823 -0.486 0.000 0.641 194 V HN 0.815 nan 8.190 nan 0.000 0.445 195 A N -0.206 122.629 122.820 0.026 0.000 1.927 195 A HA -0.329 3.991 4.320 -0.001 0.000 0.220 195 A C 2.441 180.067 177.584 0.071 0.000 1.185 195 A CA 2.471 54.636 52.037 0.212 0.000 0.639 195 A CB -0.641 18.594 19.000 0.392 0.000 0.820 195 A HN 0.514 nan 8.150 nan 0.000 0.451 196 R N -0.516 119.640 120.500 -0.573 0.000 2.153 196 R HA -0.074 4.266 4.340 -0.001 0.000 0.218 196 R C 1.984 178.088 176.300 -0.327 0.000 1.072 196 R CA 1.260 56.872 56.100 -0.812 0.000 0.990 196 R CB -0.153 29.237 30.300 -1.516 0.000 0.889 196 R HN 0.727 nan 8.270 nan 0.000 0.452 197 E N 0.355 120.402 120.200 -0.256 0.000 2.028 197 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 197 E C 1.933 178.456 176.600 -0.128 0.000 0.988 197 E CA 1.344 57.646 56.400 -0.162 0.000 0.799 197 E CB -0.043 29.573 29.700 -0.140 0.000 0.755 197 E HN 0.319 nan 8.360 nan 0.000 0.447 198 L N -0.079 121.067 121.223 -0.129 0.000 2.313 198 L HA -0.026 4.313 4.340 -0.001 0.000 0.214 198 L C 0.947 177.581 176.870 -0.394 0.000 1.119 198 L CA 0.645 55.349 54.840 -0.227 0.000 0.809 198 L CB -0.015 41.921 42.059 -0.205 0.000 0.933 198 L HN 0.179 nan 8.230 nan 0.000 0.449 199 H N -0.448 118.676 119.070 0.090 0.000 2.597 199 H HA 0.185 4.740 4.556 -0.001 0.000 0.225 199 H C -1.769 173.658 175.328 0.165 0.000 1.422 199 H CA -1.242 54.858 56.048 0.087 0.000 1.335 199 H CB 0.680 30.562 29.762 0.199 0.000 1.783 199 H HN 0.009 nan 8.280 nan 0.000 0.513 200 P HA -0.180 nan 4.420 nan 0.000 0.223 200 P C 1.486 178.918 177.300 0.220 0.000 1.144 200 P CA 0.944 64.206 63.100 0.270 0.000 0.783 200 P CB 0.403 32.152 31.700 0.081 0.000 0.771 201 E N 0.323 120.513 120.200 -0.017 0.000 2.209 201 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 201 E C 0.985 177.460 176.600 -0.208 0.000 0.993 201 E CA 1.319 57.622 56.400 -0.162 0.000 0.819 201 E CB -1.208 28.322 29.700 -0.283 0.000 0.745 201 E HN 0.303 nan 8.360 nan 0.000 0.477 202 Y N -0.195 120.032 120.300 -0.121 0.000 2.529 202 Y HA 0.232 4.782 4.550 -0.001 0.000 0.290 202 Y C 0.390 175.823 175.900 -0.779 0.000 1.177 202 Y CA 0.036 57.851 58.100 -0.475 0.000 1.305 202 Y CB -0.228 37.836 38.460 -0.660 0.000 1.047 202 Y HN -0.092 nan 8.280 nan 0.000 0.522 203 F N 0.000 120.028 119.950 0.130 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 203 F CA 0.000 58.057 58.000 0.095 0.000 1.383 203 F CB 0.000 39.049 39.000 0.082 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574