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 2a06_1_F DATA FIRST_RESID 12 DATA SEQUENCE WLEGIRKWYY NAAGFNKLGL MRDDTIHEND DVKEAIRRLP ENLYDDRVFR DATA SEQUENCE IKRALDLSMR QQILPKEQWT KYEEDKSYLE PYLKEVIRER KEREEWAKK 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 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.533 176.519 0.023 0.000 1.175 12 W CA 0.000 57.355 57.345 0.017 0.000 1.226 12 W CB 0.000 29.472 29.460 0.020 0.000 1.126 13 L N 1.778 123.018 121.223 0.029 0.000 2.079 13 L HA -0.062 4.278 4.340 0.000 0.000 0.210 13 L C 2.113 179.016 176.870 0.054 0.000 1.081 13 L CA 3.098 57.961 54.840 0.037 0.000 0.752 13 L CB -0.097 41.986 42.059 0.039 0.000 0.896 13 L HN 0.651 nan 8.230 nan 0.000 0.433 14 E N -0.205 120.031 120.200 0.060 0.000 2.204 14 E HA -0.086 4.264 4.350 0.000 0.000 0.194 14 E C 2.119 178.729 176.600 0.017 0.000 0.989 14 E CA 0.987 57.430 56.400 0.072 0.000 0.824 14 E CB -0.613 29.149 29.700 0.103 0.000 0.756 14 E HN 0.645 nan 8.360 nan 0.000 0.477 15 G N 1.254 110.071 108.800 0.028 0.000 2.414 15 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 15 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 15 G C 1.747 176.685 174.900 0.063 0.000 1.188 15 G CA 0.329 45.445 45.100 0.027 0.000 0.783 15 G HN 0.206 nan 8.290 nan 0.000 0.537 16 I N -0.008 120.608 120.570 0.076 0.000 2.394 16 I HA -0.098 4.072 4.170 0.000 0.000 0.251 16 I C 3.029 179.295 176.117 0.249 0.000 1.136 16 I CA 0.588 61.987 61.300 0.166 0.000 1.425 16 I CB -0.062 37.993 38.000 0.091 0.000 1.079 16 I HN 0.089 nan 8.210 nan 0.000 0.425 17 R N 0.542 121.106 120.500 0.108 0.000 2.073 17 R HA -0.216 4.124 4.340 0.000 0.000 0.234 17 R C 2.320 178.535 176.300 -0.142 0.000 1.134 17 R CA 1.475 57.620 56.100 0.075 0.000 0.952 17 R CB -0.250 30.096 30.300 0.076 0.000 0.850 17 R HN 0.251 nan 8.270 nan 0.000 0.433 18 K N -0.247 119.862 120.400 -0.485 0.000 2.148 18 K HA -0.202 4.118 4.320 0.000 0.000 0.204 18 K C 1.870 178.381 176.600 -0.148 0.000 1.050 18 K CA 1.373 57.239 56.287 -0.701 0.000 0.942 18 K CB -0.191 31.955 32.500 -0.591 0.000 0.724 18 K HN 0.207 nan 8.250 nan 0.000 0.446 19 W N 0.367 121.603 121.300 -0.106 0.000 2.381 19 W HA -0.241 4.419 4.660 -0.000 0.000 0.301 19 W C 1.836 178.357 176.519 0.004 0.000 1.205 19 W CA 1.544 58.874 57.345 -0.026 0.000 1.285 19 W CB -0.513 28.946 29.460 -0.001 0.000 1.133 19 W HN 0.158 nan 8.180 nan 0.000 0.521 20 Y N -0.335 119.893 120.300 -0.121 0.000 2.181 20 Y HA -0.291 4.259 4.550 0.000 0.000 0.288 20 Y C 2.460 178.173 175.900 -0.313 0.000 1.146 20 Y CA 2.380 60.291 58.100 -0.314 0.000 1.164 20 Y CB -1.371 37.124 38.460 0.058 0.000 0.982 20 Y HN 0.141 nan 8.280 nan 0.000 0.515 21 Y N 1.178 121.322 120.300 -0.259 0.000 2.165 21 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 21 Y C 2.187 177.763 175.900 -0.541 0.000 1.155 21 Y CA 2.316 60.236 58.100 -0.300 0.000 1.164 21 Y CB -0.544 37.889 38.460 -0.044 0.000 0.978 21 Y HN 0.195 nan 8.280 nan 0.000 0.513 22 N N -0.227 118.248 118.700 -0.376 0.000 2.354 22 N HA -0.066 4.674 4.740 0.000 0.000 0.179 22 N C 1.871 176.998 175.510 -0.639 0.000 1.021 22 N CA 0.972 53.759 53.050 -0.439 0.000 0.887 22 N CB -0.236 38.132 38.487 -0.199 0.000 0.974 22 N HN 0.469 nan 8.380 nan 0.000 0.437 23 A N 1.315 123.622 122.820 -0.856 0.000 1.897 23 A HA 0.106 4.426 4.320 0.000 0.000 0.215 23 A C 2.396 179.532 177.584 -0.747 0.000 1.181 23 A CA 1.477 52.997 52.037 -0.861 0.000 0.620 23 A CB -0.606 17.633 19.000 -1.267 0.000 0.821 23 A HN 0.266 nan 8.150 nan 0.000 0.443 24 A N -1.304 120.956 122.820 -0.933 0.000 1.908 24 A HA 0.215 4.535 4.320 0.000 0.000 0.218 24 A C 2.308 179.527 177.584 -0.609 0.000 1.181 24 A CA 2.057 53.641 52.037 -0.755 0.000 0.627 24 A CB -1.323 17.206 19.000 -0.785 0.000 0.818 24 A HN 1.981 nan 8.150 nan 0.000 0.445 25 G N -1.730 106.587 108.800 -0.805 0.000 2.155 25 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 25 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 25 G C 0.599 175.127 174.900 -0.620 0.000 0.983 25 G CA 0.932 45.602 45.100 -0.717 0.000 0.676 25 G HN 1.268 nan 8.290 nan 0.000 0.528 26 F N 1.385 121.073 119.950 -0.436 0.000 2.407 26 F HA 0.041 4.568 4.527 0.000 0.000 0.299 26 F C 1.975 177.588 175.800 -0.313 0.000 1.097 26 F CA 0.788 58.595 58.000 -0.321 0.000 1.422 26 F CB -0.748 38.107 39.000 -0.242 0.000 1.067 26 F HN 0.247 nan 8.300 nan 0.000 0.539 27 N N 1.986 120.285 118.700 -0.668 0.000 2.381 27 N HA -0.204 4.536 4.740 0.000 0.000 0.182 27 N C 1.154 176.443 175.510 -0.367 0.000 1.025 27 N CA 1.246 54.098 53.050 -0.331 0.000 0.888 27 N CB -0.663 37.634 38.487 -0.317 0.000 0.965 27 N HN 0.443 nan 8.380 nan 0.000 0.438 28 K N 0.148 120.113 120.400 -0.724 0.000 2.365 28 K HA 0.138 4.458 4.320 0.000 0.000 0.199 28 K C 1.279 177.621 176.600 -0.429 0.000 1.045 28 K CA 0.477 56.116 56.287 -1.079 0.000 0.962 28 K CB 0.087 31.871 32.500 -1.194 0.000 0.759 28 K HN 0.243 nan 8.250 nan 0.000 0.469 29 L N -0.234 120.843 121.223 -0.243 0.000 2.667 29 L HA 0.193 4.533 4.340 0.000 0.000 0.232 29 L C 0.869 177.717 176.870 -0.035 0.000 1.138 29 L CA -0.027 54.748 54.840 -0.108 0.000 0.921 29 L CB 0.226 42.231 42.059 -0.091 0.000 1.180 29 L HN 0.328 nan 8.230 nan 0.000 0.487 30 G N 0.830 109.632 108.800 0.005 0.000 2.153 30 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 30 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 30 G C 0.204 175.161 174.900 0.094 0.000 0.994 30 G CA 0.077 45.224 45.100 0.079 0.000 0.698 30 G HN 0.261 nan 8.290 nan 0.000 0.521 31 L N -0.431 120.861 121.223 0.115 0.000 2.421 31 L HA 0.670 5.010 4.340 0.000 0.000 0.263 31 L C 1.164 178.206 176.870 0.286 0.000 1.122 31 L CA -0.614 54.317 54.840 0.152 0.000 0.804 31 L CB 1.020 43.149 42.059 0.118 0.000 1.150 31 L HN 0.157 nan 8.230 nan 0.000 0.457 32 M N 1.239 120.966 119.600 0.212 0.000 2.537 32 M HA 0.325 4.805 4.480 0.000 0.000 0.324 32 M C 1.094 177.423 176.300 0.047 0.000 1.187 32 M CA -0.561 54.906 55.300 0.278 0.000 0.993 32 M CB 1.925 34.702 32.600 0.295 0.000 1.666 32 M HN 0.525 nan 8.290 nan 0.000 0.461 33 R N 1.239 121.793 120.500 0.091 0.000 2.113 33 R HA -0.210 4.130 4.340 0.000 0.000 0.244 33 R C 0.685 176.800 176.300 -0.308 0.000 1.142 33 R CA 2.377 58.285 56.100 -0.320 0.000 0.953 33 R CB -0.374 29.980 30.300 0.089 0.000 0.860 33 R HN 0.726 nan 8.270 nan 0.000 0.438 34 D N 0.783 121.068 120.400 -0.192 0.000 2.263 34 D HA -0.119 4.521 4.640 0.000 0.000 0.208 34 D C 1.275 177.491 176.300 -0.140 0.000 0.971 34 D CA 0.967 54.800 54.000 -0.279 0.000 0.867 34 D CB -0.361 40.008 40.800 -0.718 0.000 0.929 34 D HN 0.330 nan 8.370 nan 0.000 0.492 35 D N -0.477 119.904 120.400 -0.032 0.000 2.310 35 D HA -0.089 4.551 4.640 0.000 0.000 0.212 35 D C 1.946 178.180 176.300 -0.110 0.000 0.965 35 D CA 1.079 55.078 54.000 -0.002 0.000 0.879 35 D CB -0.181 40.624 40.800 0.008 0.000 0.921 35 D HN 0.351 nan 8.370 nan 0.000 0.510 36 T N -1.895 112.520 114.554 -0.231 0.000 3.086 36 T HA 0.136 4.486 4.350 0.000 0.000 0.250 36 T C 1.024 175.639 174.700 -0.141 0.000 1.074 36 T CA -0.450 61.509 62.100 -0.235 0.000 0.988 36 T CB 0.046 68.646 68.868 -0.447 0.000 0.988 36 T HN 0.038 nan 8.240 nan 0.000 0.530 37 I N 2.914 123.415 120.570 -0.115 0.000 2.752 37 I HA 0.078 4.248 4.170 0.000 0.000 0.287 37 I C 0.483 176.610 176.117 0.016 0.000 1.188 37 I CA -0.407 60.861 61.300 -0.052 0.000 1.427 37 I CB 0.523 38.481 38.000 -0.069 0.000 1.365 37 I HN 0.310 nan 8.210 nan 0.000 0.585 38 H N 7.199 126.238 119.070 -0.051 0.000 2.899 38 H HA 0.101 4.657 4.556 0.000 0.000 0.303 38 H C -0.514 174.799 175.328 -0.024 0.000 1.042 38 H CA -0.021 56.007 56.048 -0.034 0.000 1.479 38 H CB 0.336 30.084 29.762 -0.024 0.000 1.493 38 H HN 0.496 nan 8.280 nan 0.000 0.534 39 E N 5.116 125.110 120.200 -0.344 0.000 1.858 39 E HA 0.001 4.351 4.350 0.000 0.000 0.267 39 E C 0.144 176.501 176.600 -0.406 0.000 1.215 39 E CA -0.446 55.775 56.400 -0.298 0.000 0.952 39 E CB -0.106 29.502 29.700 -0.153 0.000 1.058 39 E HN 0.683 nan 8.360 nan 0.000 0.407 40 N N 1.842 120.361 118.700 -0.302 0.000 2.495 40 N HA 0.042 4.782 4.740 0.000 0.000 0.294 40 N C 0.406 175.854 175.510 -0.102 0.000 1.276 40 N CA -0.494 52.437 53.050 -0.200 0.000 0.973 40 N CB 0.482 38.902 38.487 -0.112 0.000 1.143 40 N HN -0.020 nan 8.380 nan 0.000 0.589 41 D N -0.699 119.666 120.400 -0.058 0.000 2.178 41 D HA -0.117 4.523 4.640 0.000 0.000 0.201 41 D C 0.736 177.024 176.300 -0.020 0.000 0.980 41 D CA 1.079 55.059 54.000 -0.032 0.000 0.842 41 D CB -0.200 40.589 40.800 -0.017 0.000 0.948 41 D HN 0.512 nan 8.370 nan 0.000 0.472 42 D N 0.199 120.589 120.400 -0.017 0.000 2.097 42 D HA -0.100 4.540 4.640 0.000 0.000 0.195 42 D C 2.329 178.629 176.300 0.000 0.000 0.989 42 D CA 0.481 54.480 54.000 -0.002 0.000 0.827 42 D CB -0.256 40.545 40.800 0.002 0.000 0.966 42 D HN 0.076 nan 8.370 nan 0.000 0.456 43 V N 1.311 121.214 119.914 -0.019 0.000 2.343 43 V HA -0.220 3.900 4.120 0.000 0.000 0.247 43 V C 2.357 178.448 176.094 -0.005 0.000 1.051 43 V CA 1.479 63.769 62.300 -0.017 0.000 1.036 43 V CB -0.346 31.447 31.823 -0.050 0.000 0.654 43 V HN 0.183 nan 8.190 nan 0.000 0.451 44 K N -0.215 120.174 120.400 -0.017 0.000 2.147 44 K HA -0.230 4.090 4.320 0.000 0.000 0.205 44 K C 2.197 178.806 176.600 0.015 0.000 1.049 44 K CA 1.580 57.867 56.287 -0.001 0.000 0.936 44 K CB -0.098 32.394 32.500 -0.013 0.000 0.722 44 K HN 0.414 nan 8.250 nan 0.000 0.446 45 E N 1.182 121.390 120.200 0.013 0.000 2.072 45 E HA -0.077 4.273 4.350 0.000 0.000 0.190 45 E C 1.727 178.350 176.600 0.039 0.000 0.982 45 E CA 1.324 57.737 56.400 0.021 0.000 0.803 45 E CB -0.122 29.590 29.700 0.020 0.000 0.755 45 E HN 0.225 nan 8.360 nan 0.000 0.453 46 A N 0.699 123.550 122.820 0.053 0.000 1.902 46 A HA -0.131 4.189 4.320 0.000 0.000 0.217 46 A C 2.367 179.977 177.584 0.044 0.000 1.181 46 A CA 1.564 53.655 52.037 0.091 0.000 0.623 46 A CB -0.759 18.306 19.000 0.108 0.000 0.818 46 A HN 0.356 nan 8.150 nan 0.000 0.443 47 I N -1.056 119.544 120.570 0.049 0.000 2.226 47 I HA -0.256 3.914 4.170 0.000 0.000 0.245 47 I C 2.689 178.848 176.117 0.069 0.000 1.100 47 I CA 1.625 62.971 61.300 0.075 0.000 1.374 47 I CB -0.307 37.757 38.000 0.106 0.000 1.057 47 I HN 0.342 nan 8.210 nan 0.000 0.413 48 R N 1.137 121.658 120.500 0.035 0.000 2.159 48 R HA -0.138 4.202 4.340 0.000 0.000 0.237 48 R C 2.166 178.432 176.300 -0.056 0.000 1.131 48 R CA 1.304 57.393 56.100 -0.018 0.000 0.982 48 R CB -0.040 30.250 30.300 -0.016 0.000 0.868 48 R HN 0.333 nan 8.270 nan 0.000 0.453 49 R N -0.018 120.453 120.500 -0.049 0.000 2.299 49 R HA 0.129 4.469 4.340 0.000 0.000 0.197 49 R C 0.388 176.539 176.300 -0.248 0.000 0.971 49 R CA -0.094 55.968 56.100 -0.062 0.000 1.030 49 R CB 0.056 30.403 30.300 0.078 0.000 0.932 49 R HN 0.156 nan 8.270 nan 0.000 0.477 50 L N 3.242 124.256 121.223 -0.349 0.000 2.483 50 L HA 0.076 4.416 4.340 0.000 0.000 0.276 50 L C -1.758 174.983 176.870 -0.215 0.000 1.213 50 L CA -1.563 52.992 54.840 -0.474 0.000 0.843 50 L CB 0.029 41.972 42.059 -0.193 0.000 1.107 50 L HN -0.120 nan 8.230 nan 0.000 0.487 51 P HA 0.038 nan 4.420 nan 0.000 0.272 51 P C 0.289 177.581 177.300 -0.013 0.000 1.223 51 P CA -0.343 62.732 63.100 -0.041 0.000 0.784 51 P CB 0.784 32.494 31.700 0.017 0.000 0.923 52 E N 1.823 122.018 120.200 -0.008 0.000 2.108 52 E HA -0.263 4.087 4.350 0.000 0.000 0.203 52 E C 1.646 178.281 176.600 0.059 0.000 1.022 52 E CA 1.823 58.235 56.400 0.019 0.000 0.823 52 E CB -0.329 29.367 29.700 -0.006 0.000 0.744 52 E HN 0.590 nan 8.360 nan 0.000 0.456 53 N N 1.157 119.870 118.700 0.022 0.000 2.084 53 N HA -0.185 4.555 4.740 0.000 0.000 0.190 53 N C 2.196 177.691 175.510 -0.024 0.000 1.030 53 N CA 1.155 54.208 53.050 0.005 0.000 0.849 53 N CB -0.912 37.573 38.487 -0.004 0.000 1.012 53 N HN 0.217 nan 8.380 nan 0.000 0.423 54 L N -0.559 120.637 121.223 -0.045 0.000 2.083 54 L HA -0.152 4.188 4.340 0.000 0.000 0.209 54 L C 2.671 179.439 176.870 -0.170 0.000 1.083 54 L CA 1.436 56.186 54.840 -0.150 0.000 0.752 54 L CB -0.642 41.335 42.059 -0.136 0.000 0.899 54 L HN 0.121 nan 8.230 nan 0.000 0.433 55 Y N 1.227 121.437 120.300 -0.150 0.000 2.145 55 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 55 Y C 2.300 178.153 175.900 -0.078 0.000 1.145 55 Y CA 1.778 59.811 58.100 -0.112 0.000 1.148 55 Y CB -0.177 38.232 38.460 -0.086 0.000 0.981 55 Y HN 0.204 nan 8.280 nan 0.000 0.507 56 D N 0.060 120.512 120.400 0.087 0.000 2.178 56 D HA -0.152 4.488 4.640 0.000 0.000 0.202 56 D C 1.585 177.857 176.300 -0.046 0.000 0.974 56 D CA 1.411 55.433 54.000 0.036 0.000 0.841 56 D CB -0.256 40.597 40.800 0.088 0.000 0.953 56 D HN 0.471 nan 8.370 nan 0.000 0.478 57 D N 0.407 120.758 120.400 -0.082 0.000 2.103 57 D HA -0.111 4.529 4.640 0.000 0.000 0.199 57 D C 2.047 178.284 176.300 -0.105 0.000 0.978 57 D CA 0.531 54.494 54.000 -0.063 0.000 0.829 57 D CB -0.190 40.541 40.800 -0.114 0.000 0.981 57 D HN 0.211 nan 8.370 nan 0.000 0.464 58 R N 1.030 121.377 120.500 -0.255 0.000 2.083 58 R HA -0.133 4.207 4.340 0.000 0.000 0.237 58 R C 2.061 178.240 176.300 -0.201 0.000 1.137 58 R CA 1.268 57.219 56.100 -0.248 0.000 0.951 58 R CB -0.504 29.621 30.300 -0.292 0.000 0.851 58 R HN 0.001 nan 8.270 nan 0.000 0.434 59 V N 0.908 120.652 119.914 -0.284 0.000 2.332 59 V HA -0.251 3.869 4.120 0.000 0.000 0.248 59 V C 2.127 178.179 176.094 -0.070 0.000 1.055 59 V CA 2.108 64.280 62.300 -0.213 0.000 1.038 59 V CB -0.681 31.001 31.823 -0.234 0.000 0.651 59 V HN 0.369 nan 8.190 nan 0.000 0.450 60 F N 0.898 120.776 119.950 -0.120 0.000 2.206 60 F HA -0.075 4.452 4.527 0.000 0.000 0.298 60 F C 2.530 178.298 175.800 -0.052 0.000 1.090 60 F CA 1.492 59.450 58.000 -0.069 0.000 1.323 60 F CB -0.297 38.672 39.000 -0.052 0.000 1.028 60 F HN -0.036 nan 8.300 nan 0.000 0.492 61 R N 0.098 120.497 120.500 -0.168 0.000 2.096 61 R HA -0.120 4.220 4.340 0.000 0.000 0.235 61 R C 2.287 178.452 176.300 -0.225 0.000 1.127 61 R CA 1.835 57.815 56.100 -0.200 0.000 0.968 61 R CB -0.522 29.751 30.300 -0.044 0.000 0.861 61 R HN 0.361 nan 8.270 nan 0.000 0.440 62 I N 0.688 121.151 120.570 -0.179 0.000 2.202 62 I HA -0.266 3.904 4.170 0.000 0.000 0.242 62 I C 2.561 178.567 176.117 -0.184 0.000 1.091 62 I CA 1.183 62.395 61.300 -0.147 0.000 1.368 62 I CB -0.191 37.742 38.000 -0.112 0.000 1.058 62 I HN 0.096 nan 8.210 nan 0.000 0.410 63 K N 1.107 121.369 120.400 -0.229 0.000 2.032 63 K HA -0.250 4.070 4.320 0.000 0.000 0.209 63 K C 2.370 178.797 176.600 -0.288 0.000 1.048 63 K CA 1.558 57.715 56.287 -0.217 0.000 0.927 63 K CB -0.115 32.277 32.500 -0.180 0.000 0.712 63 K HN 0.092 nan 8.250 nan 0.000 0.441 64 R N -0.035 120.164 120.500 -0.503 0.000 2.081 64 R HA -0.128 4.212 4.340 0.000 0.000 0.235 64 R C 2.093 178.263 176.300 -0.217 0.000 1.131 64 R CA 1.436 57.281 56.100 -0.425 0.000 0.960 64 R CB -0.297 29.642 30.300 -0.603 0.000 0.856 64 R HN 0.287 nan 8.270 nan 0.000 0.436 65 A N 1.041 123.748 122.820 -0.188 0.000 1.898 65 A HA -0.103 4.217 4.320 0.000 0.000 0.216 65 A C 2.196 179.722 177.584 -0.096 0.000 1.181 65 A CA 1.137 53.104 52.037 -0.116 0.000 0.620 65 A CB -0.516 18.428 19.000 -0.094 0.000 0.819 65 A HN 0.341 nan 8.150 nan 0.000 0.442 66 L N -0.611 120.552 121.223 -0.100 0.000 2.083 66 L HA -0.208 4.132 4.340 0.000 0.000 0.209 66 L C 2.380 179.212 176.870 -0.064 0.000 1.083 66 L CA 1.828 56.624 54.840 -0.073 0.000 0.752 66 L CB -0.595 41.423 42.059 -0.068 0.000 0.899 66 L HN 0.504 nan 8.230 nan 0.000 0.433 67 D N 0.143 120.498 120.400 -0.076 0.000 2.117 67 D HA -0.180 4.460 4.640 0.000 0.000 0.197 67 D C 2.274 178.547 176.300 -0.045 0.000 0.987 67 D CA 1.124 55.090 54.000 -0.056 0.000 0.829 67 D CB 0.072 40.834 40.800 -0.063 0.000 0.961 67 D HN 0.179 nan 8.370 nan 0.000 0.460 68 L N -0.217 120.973 121.223 -0.054 0.000 2.027 68 L HA -0.116 4.224 4.340 0.000 0.000 0.206 68 L C 2.615 179.461 176.870 -0.040 0.000 1.074 68 L CA 1.168 55.984 54.840 -0.041 0.000 0.745 68 L CB -0.680 41.352 42.059 -0.045 0.000 0.898 68 L HN 0.092 nan 8.230 nan 0.000 0.433 69 S N -0.026 115.644 115.700 -0.049 0.000 2.365 69 S HA -0.305 4.165 4.470 0.000 0.000 0.225 69 S C 2.119 176.697 174.600 -0.036 0.000 1.039 69 S CA 1.815 59.987 58.200 -0.047 0.000 1.033 69 S CB -0.278 62.892 63.200 -0.050 0.000 0.887 69 S HN 0.389 nan 8.310 nan 0.000 0.447 70 M N 0.535 120.116 119.600 -0.033 0.000 2.149 70 M HA -0.092 4.388 4.480 0.000 0.000 0.261 70 M C 1.867 178.155 176.300 -0.019 0.000 1.064 70 M CA 1.621 56.907 55.300 -0.024 0.000 1.102 70 M CB -0.255 32.331 32.600 -0.023 0.000 1.369 70 M HN 0.310 nan 8.290 nan 0.000 0.408 71 R N -0.017 120.471 120.500 -0.019 0.000 2.310 71 R HA 0.056 4.396 4.340 0.000 0.000 0.202 71 R C 0.053 176.344 176.300 -0.014 0.000 0.933 71 R CA -0.008 56.085 56.100 -0.013 0.000 1.054 71 R CB 0.191 30.486 30.300 -0.008 0.000 0.985 71 R HN 0.438 nan 8.270 nan 0.000 0.489 72 Q N 0.796 120.583 119.800 -0.021 0.000 2.453 72 Q HA -0.200 4.140 4.340 0.000 0.000 0.294 72 Q C -0.580 175.408 176.000 -0.019 0.000 1.295 72 Q CA 1.171 56.960 55.803 -0.024 0.000 0.853 72 Q CB -1.080 27.646 28.738 -0.019 0.000 1.193 72 Q HN 0.341 nan 8.270 nan 0.000 0.461 73 Q N -0.223 119.566 119.800 -0.019 0.000 2.445 73 Q HA 0.820 5.160 4.340 0.000 0.000 0.281 73 Q C 0.435 176.426 176.000 -0.014 0.000 1.101 73 Q CA -0.697 55.102 55.803 -0.006 0.000 0.833 73 Q CB 2.009 30.751 28.738 0.006 0.000 1.416 73 Q HN 0.426 nan 8.270 nan 0.000 0.451 74 I N -2.608 117.970 120.570 0.014 0.000 3.145 74 I HA 0.536 4.706 4.170 0.000 0.000 0.313 74 I C -0.620 175.563 176.117 0.110 0.000 1.122 74 I CA -1.212 60.097 61.300 0.015 0.000 0.987 74 I CB 1.501 39.483 38.000 -0.029 0.000 1.236 74 I HN 0.367 nan 8.210 nan 0.000 0.453 75 L N 1.438 122.766 121.223 0.176 0.000 2.466 75 L HA 0.445 4.785 4.340 0.000 0.000 0.257 75 L C -2.166 174.928 176.870 0.373 0.000 1.189 75 L CA -1.545 53.446 54.840 0.251 0.000 0.813 75 L CB 0.287 42.514 42.059 0.280 0.000 1.118 75 L HN 0.366 nan 8.230 nan 0.000 0.471 76 P HA 0.006 nan 4.420 nan 0.000 0.268 76 P C 0.001 177.191 177.300 -0.184 0.000 1.205 76 P CA -0.120 62.999 63.100 0.033 0.000 0.771 76 P CB 0.560 32.257 31.700 -0.005 0.000 0.858 77 K N 3.361 123.422 120.400 -0.566 0.000 2.160 77 K HA -0.224 4.096 4.320 0.000 0.000 0.206 77 K C 1.539 177.624 176.600 -0.859 0.000 1.047 77 K CA 1.503 56.889 56.287 -1.501 0.000 0.930 77 K CB 0.013 31.738 32.500 -1.291 0.000 0.720 77 K HN 0.505 nan 8.250 nan 0.000 0.450 78 E N 0.253 120.217 120.200 -0.393 0.000 2.333 78 E HA -0.234 4.116 4.350 0.000 0.000 0.198 78 E C 0.999 177.550 176.600 -0.082 0.000 1.007 78 E CA 1.185 57.468 56.400 -0.196 0.000 0.845 78 E CB -0.074 29.557 29.700 -0.114 0.000 0.766 78 E HN 0.557 nan 8.360 nan 0.000 0.507 79 Q N -0.302 119.479 119.800 -0.033 0.000 2.282 79 Q HA 0.074 4.414 4.340 0.000 0.000 0.206 79 Q C -0.372 175.786 176.000 0.263 0.000 0.878 79 Q CA -0.420 55.449 55.803 0.110 0.000 0.944 79 Q CB 0.176 28.990 28.738 0.126 0.000 1.100 79 Q HN 0.185 nan 8.270 nan 0.000 0.509 80 W N 2.265 123.582 121.300 0.030 0.000 2.193 80 W HA 0.060 4.720 4.660 0.000 0.000 0.338 80 W C 0.587 177.151 176.519 0.073 0.000 1.310 80 W CA -0.649 56.716 57.345 0.033 0.000 1.243 80 W CB -0.117 29.350 29.460 0.012 0.000 1.165 80 W HN -0.167 nan 8.180 nan 0.000 0.566 81 T N 4.603 119.348 114.554 0.318 0.000 2.934 81 T HA 0.055 4.405 4.350 0.000 0.000 0.306 81 T C 0.358 175.267 174.700 0.348 0.000 1.042 81 T CA -0.008 62.268 62.100 0.294 0.000 1.145 81 T CB 0.300 69.367 68.868 0.332 0.000 0.982 81 T HN 0.066 nan 8.240 nan 0.000 0.544 82 K N 1.939 122.481 120.400 0.237 0.000 2.156 82 K HA 0.187 4.507 4.320 0.000 0.000 0.271 82 K C 0.608 177.211 176.600 0.005 0.000 0.995 82 K CA -0.730 55.664 56.287 0.178 0.000 0.890 82 K CB 1.031 33.597 32.500 0.110 0.000 1.073 82 K HN 0.581 nan 8.250 nan 0.000 0.454 83 Y N 2.910 123.044 120.300 -0.276 0.000 2.102 83 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 83 Y C 1.257 176.947 175.900 -0.350 0.000 1.178 83 Y CA 2.107 59.766 58.100 -0.735 0.000 1.146 83 Y CB 0.139 38.303 38.460 -0.493 0.000 0.968 83 Y HN 0.677 nan 8.280 nan 0.000 0.504 84 E N -0.012 120.017 120.200 -0.285 0.000 2.268 84 E HA -0.122 4.228 4.350 0.000 0.000 0.195 84 E C 1.794 178.274 176.600 -0.201 0.000 0.995 84 E CA 1.452 57.691 56.400 -0.269 0.000 0.836 84 E CB -0.079 29.589 29.700 -0.054 0.000 0.763 84 E HN 0.650 nan 8.360 nan 0.000 0.491 85 E N 0.201 120.322 120.200 -0.132 0.000 2.452 85 E HA -0.013 4.337 4.350 0.000 0.000 0.197 85 E C 0.001 176.581 176.600 -0.033 0.000 1.022 85 E CA -0.108 56.260 56.400 -0.054 0.000 0.890 85 E CB 0.397 30.103 29.700 0.010 0.000 0.918 85 E HN 0.067 nan 8.360 nan 0.000 0.496 86 D N 1.803 122.157 120.400 -0.077 0.000 2.358 86 D HA 0.028 4.668 4.640 0.000 0.000 0.258 86 D C -0.558 175.736 176.300 -0.009 0.000 1.223 86 D CA 0.384 54.399 54.000 0.025 0.000 0.886 86 D CB 0.402 41.259 40.800 0.094 0.000 1.120 86 D HN -0.226 nan 8.370 nan 0.000 0.482 87 K N 1.484 121.918 120.400 0.056 0.000 2.340 87 K HA 0.253 4.573 4.320 0.000 0.000 0.244 87 K C -0.569 176.069 176.600 0.063 0.000 0.973 87 K CA -0.837 55.473 56.287 0.038 0.000 0.828 87 K CB 1.777 34.302 32.500 0.041 0.000 1.226 87 K HN 0.192 nan 8.250 nan 0.000 0.437 88 S N 1.795 117.502 115.700 0.012 0.000 2.405 88 S HA 0.096 4.566 4.470 0.000 0.000 0.291 88 S C 0.828 175.424 174.600 -0.006 0.000 1.137 88 S CA -0.398 57.764 58.200 -0.063 0.000 1.061 88 S CB -0.281 62.875 63.200 -0.073 0.000 1.001 88 S HN 0.520 nan 8.310 nan 0.000 0.507 89 Y N 4.156 124.502 120.300 0.077 0.000 2.519 89 Y HA 0.280 4.830 4.550 0.000 0.000 0.287 89 Y C 1.369 177.384 175.900 0.192 0.000 1.128 89 Y CA 0.125 58.295 58.100 0.118 0.000 1.282 89 Y CB -0.275 38.237 38.460 0.088 0.000 1.027 89 Y HN 0.557 nan 8.280 nan 0.000 0.551 90 L N 1.073 122.124 121.223 -0.287 0.000 2.249 90 L HA 0.083 4.423 4.340 0.000 0.000 0.207 90 L C 2.424 179.340 176.870 0.077 0.000 1.090 90 L CA 1.381 56.192 54.840 -0.048 0.000 0.802 90 L CB -0.729 41.138 42.059 -0.320 0.000 0.947 90 L HN 0.403 nan 8.230 nan 0.000 0.453 91 E N 0.569 120.757 120.200 -0.020 0.000 2.068 91 E HA -0.254 4.096 4.350 0.000 0.000 0.207 91 E C -0.699 175.889 176.600 -0.021 0.000 1.032 91 E CA 2.317 58.707 56.400 -0.016 0.000 0.839 91 E CB -0.933 28.748 29.700 -0.032 0.000 0.758 91 E HN 0.366 nan 8.360 nan 0.000 0.457 92 P HA -0.181 nan 4.420 nan 0.000 0.216 92 P C 0.863 178.005 177.300 -0.264 0.000 1.150 92 P CA 1.553 64.528 63.100 -0.209 0.000 0.837 92 P CB -0.245 31.256 31.700 -0.331 0.000 0.786 93 Y N -0.401 119.911 120.300 0.020 0.000 2.220 93 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 93 Y C 2.623 178.530 175.900 0.012 0.000 1.129 93 Y CA 0.597 58.711 58.100 0.024 0.000 1.161 93 Y CB -1.371 37.117 38.460 0.046 0.000 0.997 93 Y HN -0.145 nan 8.280 nan 0.000 0.522 94 L N 0.893 122.204 121.223 0.147 0.000 2.093 94 L HA -0.126 4.214 4.340 0.000 0.000 0.208 94 L C 2.300 179.191 176.870 0.034 0.000 1.085 94 L CA 1.756 56.641 54.840 0.075 0.000 0.755 94 L CB -0.718 41.367 42.059 0.042 0.000 0.904 94 L HN 0.128 nan 8.230 nan 0.000 0.435 95 K N -0.657 119.750 120.400 0.011 0.000 2.057 95 K HA -0.263 4.057 4.320 0.000 0.000 0.207 95 K C 2.086 178.686 176.600 -0.000 0.000 1.049 95 K CA 1.707 57.992 56.287 -0.003 0.000 0.931 95 K CB -0.075 32.413 32.500 -0.021 0.000 0.714 95 K HN 0.311 nan 8.250 nan 0.000 0.440 96 E N 0.488 120.685 120.200 -0.005 0.000 2.072 96 E HA -0.108 4.242 4.350 0.000 0.000 0.191 96 E C 1.798 178.410 176.600 0.019 0.000 0.985 96 E CA 1.103 57.503 56.400 -0.000 0.000 0.801 96 E CB -0.146 29.546 29.700 -0.013 0.000 0.750 96 E HN 0.142 nan 8.360 nan 0.000 0.452 97 V N 0.726 120.661 119.914 0.035 0.000 2.407 97 V HA -0.227 3.893 4.120 0.000 0.000 0.248 97 V C 2.319 178.428 176.094 0.025 0.000 1.055 97 V CA 1.714 64.035 62.300 0.036 0.000 1.049 97 V CB -0.390 31.461 31.823 0.047 0.000 0.662 97 V HN 0.331 nan 8.190 nan 0.000 0.455 98 I N -0.497 120.087 120.570 0.022 0.000 2.439 98 I HA -0.168 4.002 4.170 0.000 0.000 0.251 98 I C 2.676 178.805 176.117 0.020 0.000 1.139 98 I CA 1.279 62.590 61.300 0.019 0.000 1.438 98 I CB -0.365 37.644 38.000 0.015 0.000 1.085 98 I HN 0.223 nan 8.210 nan 0.000 0.427 99 R N 1.372 121.883 120.500 0.018 0.000 2.092 99 R HA -0.163 4.177 4.340 0.000 0.000 0.231 99 R C 2.007 178.323 176.300 0.028 0.000 1.119 99 R CA 1.464 57.577 56.100 0.021 0.000 0.970 99 R CB -0.031 30.278 30.300 0.015 0.000 0.864 99 R HN 0.350 nan 8.270 nan 0.000 0.440 100 E N 0.063 120.276 120.200 0.022 0.000 2.077 100 E HA -0.230 4.120 4.350 0.000 0.000 0.193 100 E C 2.122 178.738 176.600 0.026 0.000 0.989 100 E CA 1.333 57.745 56.400 0.020 0.000 0.800 100 E CB -0.105 29.601 29.700 0.011 0.000 0.746 100 E HN 0.285 nan 8.360 nan 0.000 0.452 101 R N 0.948 121.463 120.500 0.025 0.000 2.092 101 R HA -0.131 4.209 4.340 0.000 0.000 0.231 101 R C 1.869 178.195 176.300 0.042 0.000 1.119 101 R CA 1.128 57.245 56.100 0.029 0.000 0.970 101 R CB 0.179 30.492 30.300 0.023 0.000 0.864 101 R HN -0.099 nan 8.270 nan 0.000 0.440 102 K N 0.934 121.360 120.400 0.042 0.000 2.097 102 K HA -0.179 4.141 4.320 0.000 0.000 0.205 102 K C 1.837 178.483 176.600 0.078 0.000 1.050 102 K CA 1.626 57.943 56.287 0.050 0.000 0.938 102 K CB -0.272 32.251 32.500 0.039 0.000 0.718 102 K HN 0.443 nan 8.250 nan 0.000 0.442 103 E N 1.068 121.322 120.200 0.090 0.000 2.051 103 E HA -0.182 4.168 4.350 0.000 0.000 0.192 103 E C 1.988 178.719 176.600 0.219 0.000 0.991 103 E CA 1.071 57.563 56.400 0.154 0.000 0.799 103 E CB 0.110 29.882 29.700 0.120 0.000 0.748 103 E HN 0.176 nan 8.360 nan 0.000 0.449 104 R N 0.272 120.847 120.500 0.124 0.000 2.091 104 R HA -0.151 4.189 4.340 0.000 0.000 0.238 104 R C 2.362 178.757 176.300 0.159 0.000 1.136 104 R CA 1.702 57.871 56.100 0.116 0.000 0.959 104 R CB -0.234 30.091 30.300 0.042 0.000 0.856 104 R HN 0.338 nan 8.270 nan 0.000 0.437 105 E N 0.253 120.522 120.200 0.114 0.000 2.110 105 E HA -0.169 4.181 4.350 0.000 0.000 0.193 105 E C 1.958 178.618 176.600 0.100 0.000 0.988 105 E CA 0.770 57.224 56.400 0.091 0.000 0.804 105 E CB 0.092 29.827 29.700 0.059 0.000 0.745 105 E HN 0.234 nan 8.360 nan 0.000 0.458 106 E N 0.070 120.340 120.200 0.116 0.000 2.051 106 E HA -0.189 4.161 4.350 0.000 0.000 0.192 106 E C 1.724 178.345 176.600 0.036 0.000 0.991 106 E CA 0.990 57.422 56.400 0.054 0.000 0.799 106 E CB -0.338 29.385 29.700 0.039 0.000 0.748 106 E HN 0.407 nan 8.360 nan 0.000 0.449 107 W N 1.072 122.373 121.300 0.001 0.000 2.374 107 W HA -0.077 4.583 4.660 0.000 0.000 0.288 107 W C 2.490 179.010 176.519 0.001 0.000 1.218 107 W CA 1.391 58.737 57.345 0.001 0.000 1.245 107 W CB -0.488 28.973 29.460 0.001 0.000 1.126 107 W HN 0.093 nan 8.180 nan 0.000 0.545 108 A N 0.240 123.186 122.820 0.211 0.000 1.930 108 A HA -0.182 4.138 4.320 0.000 0.000 0.217 108 A C 1.926 179.551 177.584 0.067 0.000 1.175 108 A CA 1.512 53.623 52.037 0.124 0.000 0.627 108 A CB -0.547 18.508 19.000 0.092 0.000 0.815 108 A HN 0.272 nan 8.150 nan 0.000 0.443 109 K N 0.182 120.607 120.400 0.041 0.000 2.283 109 K HA -0.052 4.268 4.320 0.000 0.000 0.202 109 K C 0.573 177.161 176.600 -0.019 0.000 1.048 109 K CA 0.646 56.936 56.287 0.006 0.000 0.948 109 K CB -0.068 32.427 32.500 -0.008 0.000 0.742 109 K HN 0.450 nan 8.250 nan 0.000 0.458 110 K N 0.000 120.375 120.400 -0.041 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 110 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543