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 3g8w_1_C DATA FIRST_RESID 2 DATA SEQUENCE NNIRLLNQND LDSYIELXKF GHHNYEWDRY YLENVSIDRL KTILSNHTDY DATA SEQUENCE WNIFGAFEDD ELVATCTLKQ XNYVGKCHKA ILENNFVKNN DEIVNRELIN DATA SEQUENCE HIIQYAKEQN IETLXIAIAS NNISAKVFFS SIGFENLAFE KNASKIGNEY DATA SEQUENCE FDENWLIYST T 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.558 175.510 0.079 0.000 1.280 2 N CA 0.000 53.092 53.050 0.069 0.000 0.885 2 N CB 0.000 38.519 38.487 0.053 0.000 1.341 3 N N 0.104 118.874 118.700 0.115 0.000 2.516 3 N HA 0.530 5.271 4.740 0.001 0.000 0.268 3 N C -2.124 173.488 175.510 0.170 0.000 1.096 3 N CA -0.457 52.664 53.050 0.119 0.000 0.954 3 N CB 1.677 40.209 38.487 0.075 0.000 1.676 3 N HN 0.144 nan 8.380 nan 0.000 0.490 4 I N 2.874 123.498 120.570 0.090 0.000 2.433 4 I HA 0.594 4.765 4.170 0.001 0.000 0.292 4 I C -0.193 175.915 176.117 -0.014 0.000 1.001 4 I CA -0.703 60.596 61.300 -0.001 0.000 1.119 4 I CB 1.539 39.394 38.000 -0.241 0.000 1.289 4 I HN 0.642 nan 8.210 nan 0.000 0.438 5 R N 4.721 125.267 120.500 0.077 0.000 2.716 5 R HA 0.532 4.872 4.340 0.001 0.000 0.271 5 R C -1.738 174.607 176.300 0.075 0.000 1.028 5 R CA -1.055 55.105 56.100 0.100 0.000 0.883 5 R CB 1.209 31.552 30.300 0.070 0.000 1.250 5 R HN 0.361 nan 8.270 nan 0.000 0.465 6 L N 1.623 122.826 121.223 -0.034 0.000 2.525 6 L HA 0.145 4.486 4.340 0.001 0.000 0.278 6 L C -0.761 176.002 176.870 -0.177 0.000 1.218 6 L CA 0.043 54.699 54.840 -0.307 0.000 0.878 6 L CB 0.322 42.194 42.059 -0.312 0.000 1.127 6 L HN 0.501 nan 8.230 nan 0.000 0.492 7 L N 4.797 125.879 121.223 -0.235 0.000 2.399 7 L HA 0.439 4.780 4.340 0.001 0.000 0.266 7 L C 0.150 176.913 176.870 -0.180 0.000 1.114 7 L CA 0.022 54.774 54.840 -0.148 0.000 0.804 7 L CB 1.112 43.055 42.059 -0.193 0.000 1.146 7 L HN 0.961 nan 8.230 nan 0.000 0.451 8 N N -0.364 118.263 118.700 -0.122 0.000 3.283 8 N HA 0.277 5.018 4.740 0.001 0.000 0.338 8 N C 0.122 175.573 175.510 -0.098 0.000 1.517 8 N CA -0.674 52.301 53.050 -0.124 0.000 0.733 8 N CB 0.412 38.842 38.487 -0.095 0.000 1.797 8 N HN 0.401 nan 8.380 nan 0.000 0.637 9 Q N -0.682 119.070 119.800 -0.081 0.000 2.297 9 Q HA 0.079 4.420 4.340 0.001 0.000 0.204 9 Q C 0.957 176.936 176.000 -0.035 0.000 0.962 9 Q CA 0.955 56.721 55.803 -0.061 0.000 0.879 9 Q CB -0.448 28.260 28.738 -0.050 0.000 0.947 9 Q HN 0.547 nan 8.270 nan 0.000 0.462 10 N N 0.740 119.421 118.700 -0.031 0.000 2.060 10 N HA -0.182 4.559 4.740 0.001 0.000 0.195 10 N C 0.661 176.173 175.510 0.003 0.000 1.028 10 N CA 1.258 54.299 53.050 -0.016 0.000 0.861 10 N CB -0.036 38.438 38.487 -0.022 0.000 1.029 10 N HN 0.267 nan 8.380 nan 0.000 0.428 11 D N 0.766 121.172 120.400 0.010 0.000 2.336 11 D HA -0.020 4.620 4.640 0.001 0.000 0.229 11 D C 1.777 178.116 176.300 0.065 0.000 1.061 11 D CA -0.064 53.969 54.000 0.056 0.000 0.875 11 D CB 0.087 40.944 40.800 0.094 0.000 0.904 11 D HN 0.204 nan 8.370 nan 0.000 0.525 12 L N 1.614 122.861 121.223 0.040 0.000 1.991 12 L HA -0.275 4.065 4.340 0.001 0.000 0.221 12 L C 1.521 178.431 176.870 0.067 0.000 1.079 12 L CA 2.024 56.906 54.840 0.069 0.000 0.778 12 L CB -0.353 41.721 42.059 0.025 0.000 0.893 12 L HN -0.161 nan 8.230 nan 0.000 0.437 13 D N -0.687 119.729 120.400 0.026 0.000 2.127 13 D HA -0.205 4.436 4.640 0.001 0.000 0.190 13 D C 2.303 178.600 176.300 -0.006 0.000 1.000 13 D CA 1.839 55.837 54.000 -0.005 0.000 0.839 13 D CB -0.491 40.304 40.800 -0.009 0.000 0.955 13 D HN 0.412 nan 8.370 nan 0.000 0.446 14 S N -0.433 115.291 115.700 0.040 0.000 2.365 14 S HA -0.226 4.245 4.470 0.001 0.000 0.225 14 S C 1.891 176.526 174.600 0.059 0.000 1.039 14 S CA 1.030 59.260 58.200 0.050 0.000 1.033 14 S CB -0.529 62.741 63.200 0.116 0.000 0.887 14 S HN 0.322 nan 8.310 nan 0.000 0.447 15 Y N 1.981 122.248 120.300 -0.055 0.000 2.224 15 Y HA -0.112 4.438 4.550 0.001 0.000 0.289 15 Y C 1.897 177.729 175.900 -0.113 0.000 1.146 15 Y CA 0.652 58.714 58.100 -0.062 0.000 1.182 15 Y CB -0.412 38.030 38.460 -0.030 0.000 0.983 15 Y HN 0.133 nan 8.280 nan 0.000 0.524 16 I N 0.340 120.819 120.570 -0.152 0.000 2.202 16 I HA -0.262 3.909 4.170 0.001 0.000 0.242 16 I C 2.379 178.303 176.117 -0.321 0.000 1.091 16 I CA 1.373 62.512 61.300 -0.270 0.000 1.368 16 I CB -1.505 36.388 38.000 -0.179 0.000 1.058 16 I HN 0.248 nan 8.210 nan 0.000 0.410 17 E N 0.283 120.323 120.200 -0.265 0.000 2.070 17 E HA -0.217 4.134 4.350 0.001 0.000 0.197 17 E C 1.128 177.387 176.600 -0.568 0.000 1.004 17 E CA 0.870 57.043 56.400 -0.378 0.000 0.805 17 E CB -0.136 29.412 29.700 -0.253 0.000 0.744 17 E HN 0.200 nan 8.360 nan 0.000 0.451 21 F N 1.797 121.579 119.950 -0.280 0.000 2.216 21 F HA -0.022 4.506 4.527 0.001 0.000 0.300 21 F C 1.663 177.376 175.800 -0.144 0.000 1.085 21 F CA 1.970 59.763 58.000 -0.345 0.000 1.326 21 F CB -0.329 38.168 39.000 -0.838 0.000 1.027 21 F HN 0.315 nan 8.300 nan 0.000 0.497 22 G N -0.587 108.246 108.800 0.055 0.000 2.176 22 G HA2 -0.341 3.620 3.960 0.001 0.000 0.252 22 G HA3 -0.341 3.620 3.960 0.001 0.000 0.252 22 G C 0.762 175.813 174.900 0.252 0.000 1.024 22 G CA 0.457 45.612 45.100 0.093 0.000 0.755 22 G HN 0.575 nan 8.290 nan 0.000 0.507 23 H N -1.313 117.821 119.070 0.107 0.000 2.548 23 H HA 0.045 4.602 4.556 0.001 0.000 0.268 23 H C 1.296 176.686 175.328 0.104 0.000 0.975 23 H CA 0.240 56.333 56.048 0.075 0.000 1.195 23 H CB 0.359 30.148 29.762 0.044 0.000 1.397 23 H HN 0.708 nan 8.280 nan 0.000 0.572 24 H N 0.909 120.106 119.070 0.211 0.000 2.886 24 H HA -0.017 4.540 4.556 0.001 0.000 0.329 24 H C 0.865 176.279 175.328 0.144 0.000 1.044 24 H CA 0.109 56.293 56.048 0.227 0.000 1.456 24 H CB 0.472 30.435 29.762 0.335 0.000 1.464 24 H HN 0.242 nan 8.280 nan 0.000 0.573 25 N N 2.943 121.622 118.700 -0.034 0.000 2.364 25 N HA -0.166 4.574 4.740 0.001 0.000 0.183 25 N C 0.008 175.365 175.510 -0.256 0.000 1.022 25 N CA 0.717 53.692 53.050 -0.124 0.000 0.883 25 N CB 0.189 38.560 38.487 -0.194 0.000 0.965 25 N HN 0.639 nan 8.380 nan 0.000 0.438 26 Y N 0.077 120.621 120.300 0.407 0.000 2.584 26 Y HA 0.235 4.785 4.550 0.001 0.000 0.254 26 Y C -0.049 176.086 175.900 0.393 0.000 1.177 26 Y CA -0.273 58.053 58.100 0.377 0.000 1.216 26 Y CB 0.243 38.872 38.460 0.281 0.000 1.172 26 Y HN -0.080 nan 8.280 nan 0.000 0.529 27 E N -1.420 119.062 120.200 0.471 0.000 3.286 27 E HA -0.335 4.016 4.350 0.001 0.000 0.292 27 E C 0.970 177.662 176.600 0.154 0.000 0.928 27 E CA 0.661 57.173 56.400 0.186 0.000 0.982 27 E CB -1.529 28.172 29.700 0.002 0.000 1.500 27 E HN 0.845 nan 8.360 nan 0.000 0.441 28 W N 1.758 122.942 121.300 -0.194 0.000 2.538 28 W HA -0.182 4.479 4.660 0.001 0.000 0.254 28 W C 1.299 177.770 176.519 -0.080 0.000 1.249 28 W CA 1.831 59.029 57.345 -0.246 0.000 1.253 28 W CB 0.138 29.149 29.460 -0.749 0.000 1.130 28 W HN 0.309 nan 8.180 nan 0.000 0.618 29 D N 0.767 121.028 120.400 -0.232 0.000 2.162 29 D HA -0.228 4.413 4.640 0.001 0.000 0.205 29 D C 2.026 178.081 176.300 -0.409 0.000 0.964 29 D CA 1.469 55.197 54.000 -0.454 0.000 0.847 29 D CB -0.904 39.621 40.800 -0.459 0.000 0.988 29 D HN 0.350 nan 8.370 nan 0.000 0.480 30 R N -0.659 119.654 120.500 -0.312 0.000 2.148 30 R HA -0.037 4.304 4.340 0.001 0.000 0.223 30 R C 1.929 178.047 176.300 -0.303 0.000 1.088 30 R CA 0.667 56.575 56.100 -0.320 0.000 0.985 30 R CB -1.022 29.100 30.300 -0.297 0.000 0.880 30 R HN 0.108 nan 8.270 nan 0.000 0.451 31 Y N 0.467 120.639 120.300 -0.214 0.000 2.097 31 Y HA -0.253 4.298 4.550 0.001 0.000 0.282 31 Y C 2.353 178.047 175.900 -0.343 0.000 1.152 31 Y CA 1.273 59.256 58.100 -0.195 0.000 1.136 31 Y CB -0.971 37.443 38.460 -0.078 0.000 0.975 31 Y HN 0.003 nan 8.280 nan 0.000 0.498 32 Y N 0.054 119.983 120.300 -0.620 0.000 2.070 32 Y HA -0.300 4.251 4.550 0.001 0.000 0.280 32 Y C 2.387 178.063 175.900 -0.373 0.000 1.148 32 Y CA 1.544 59.247 58.100 -0.661 0.000 1.125 32 Y CB -0.833 37.074 38.460 -0.922 0.000 0.975 32 Y HN 0.051 nan 8.280 nan 0.000 0.492 33 L N 0.067 121.098 121.223 -0.320 0.000 1.963 33 L HA -0.341 4.000 4.340 0.001 0.000 0.220 33 L C 2.323 179.033 176.870 -0.267 0.000 1.076 33 L CA 2.238 56.894 54.840 -0.306 0.000 0.772 33 L CB -0.639 41.248 42.059 -0.287 0.000 0.892 33 L HN 0.291 nan 8.230 nan 0.000 0.435 34 E N -0.667 119.408 120.200 -0.207 0.000 2.393 34 E HA -0.215 4.136 4.350 0.001 0.000 0.201 34 E C 1.383 177.904 176.600 -0.131 0.000 1.025 34 E CA 1.339 57.654 56.400 -0.142 0.000 0.856 34 E CB -0.050 29.597 29.700 -0.088 0.000 0.771 34 E HN 0.579 nan 8.360 nan 0.000 0.526 35 N N -1.123 117.466 118.700 -0.185 0.000 2.529 35 N HA 0.041 4.782 4.740 0.001 0.000 0.231 35 N C -0.138 175.247 175.510 -0.209 0.000 1.072 35 N CA -0.162 52.795 53.050 -0.154 0.000 0.854 35 N CB 0.897 39.328 38.487 -0.094 0.000 1.465 35 N HN -0.129 nan 8.380 nan 0.000 0.452 36 V N 1.882 121.565 119.914 -0.385 0.000 2.872 36 V HA 0.137 4.258 4.120 0.001 0.000 0.307 36 V C 0.121 176.067 176.094 -0.246 0.000 1.072 36 V CA -0.079 61.970 62.300 -0.418 0.000 1.148 36 V CB 0.908 32.193 31.823 -0.896 0.000 0.954 36 V HN 0.407 nan 8.190 nan 0.000 0.490 37 S N 6.593 122.198 115.700 -0.158 0.000 2.578 37 S HA 0.379 4.850 4.470 0.001 0.000 0.283 37 S C 1.038 175.585 174.600 -0.089 0.000 1.195 37 S CA -0.814 57.325 58.200 -0.101 0.000 1.050 37 S CB 1.356 64.523 63.200 -0.056 0.000 1.012 37 S HN 0.547 nan 8.310 nan 0.000 0.511 38 I N 1.640 122.166 120.570 -0.073 0.000 2.151 38 I HA -0.175 3.996 4.170 0.001 0.000 0.243 38 I C 1.968 178.059 176.117 -0.042 0.000 1.080 38 I CA 1.446 62.713 61.300 -0.055 0.000 1.339 38 I CB -1.516 36.456 38.000 -0.047 0.000 1.039 38 I HN 0.720 nan 8.210 nan 0.000 0.409 39 D N 0.297 120.676 120.400 -0.034 0.000 2.126 39 D HA -0.252 4.389 4.640 0.001 0.000 0.190 39 D C 2.279 178.560 176.300 -0.033 0.000 1.001 39 D CA 1.561 55.548 54.000 -0.022 0.000 0.841 39 D CB -0.238 40.558 40.800 -0.006 0.000 0.949 39 D HN 0.183 nan 8.370 nan 0.000 0.446 40 R N 0.235 120.712 120.500 -0.039 0.000 2.092 40 R HA -0.075 4.265 4.340 0.001 0.000 0.231 40 R C 2.009 178.239 176.300 -0.117 0.000 1.119 40 R CA 0.818 56.884 56.100 -0.057 0.000 0.970 40 R CB -0.707 29.583 30.300 -0.016 0.000 0.864 40 R HN 0.087 nan 8.270 nan 0.000 0.440 41 L N 0.929 122.111 121.223 -0.068 0.000 2.027 41 L HA -0.014 4.327 4.340 0.001 0.000 0.206 41 L C 2.070 178.876 176.870 -0.106 0.000 1.074 41 L CA 1.852 56.670 54.840 -0.036 0.000 0.745 41 L CB -0.897 41.190 42.059 0.047 0.000 0.898 41 L HN 0.189 nan 8.230 nan 0.000 0.433 42 K N -1.323 119.028 120.400 -0.081 0.000 2.074 42 K HA -0.181 4.139 4.320 0.001 0.000 0.209 42 K C 1.970 178.489 176.600 -0.135 0.000 1.048 42 K CA 1.922 58.157 56.287 -0.086 0.000 0.926 42 K CB -0.182 32.292 32.500 -0.043 0.000 0.713 42 K HN 0.320 nan 8.250 nan 0.000 0.444 43 T N 1.309 115.774 114.554 -0.148 0.000 2.674 43 T HA -0.124 4.226 4.350 0.001 0.000 0.265 43 T C 1.826 176.298 174.700 -0.381 0.000 1.039 43 T CA 1.404 63.399 62.100 -0.175 0.000 1.150 43 T CB -0.197 68.604 68.868 -0.111 0.000 0.864 43 T HN 0.138 nan 8.240 nan 0.000 0.427 44 I N 0.757 120.972 120.570 -0.593 0.000 2.127 44 I HA -0.139 4.032 4.170 0.001 0.000 0.241 44 I C 2.205 178.000 176.117 -0.536 0.000 1.075 44 I CA 1.294 62.071 61.300 -0.871 0.000 1.334 44 I CB -0.424 36.935 38.000 -1.069 0.000 1.040 44 I HN 0.176 nan 8.210 nan 0.000 0.405 45 L N 0.875 121.864 121.223 -0.389 0.000 2.549 45 L HA -0.085 4.256 4.340 0.001 0.000 0.230 45 L C 1.258 177.967 176.870 -0.269 0.000 1.162 45 L CA 0.065 54.722 54.840 -0.304 0.000 0.834 45 L CB -0.528 41.401 42.059 -0.217 0.000 0.947 45 L HN 0.362 nan 8.230 nan 0.000 0.452 46 S N -1.926 113.584 115.700 -0.317 0.000 2.646 46 S HA 0.201 4.672 4.470 0.001 0.000 0.276 46 S C 0.940 175.362 174.600 -0.297 0.000 1.222 46 S CA -0.882 57.143 58.200 -0.291 0.000 1.014 46 S CB 1.146 64.161 63.200 -0.309 0.000 0.991 46 S HN 0.082 nan 8.310 nan 0.000 0.533 47 N N 1.850 120.451 118.700 -0.165 0.000 2.104 47 N HA -0.178 4.563 4.740 0.001 0.000 0.190 47 N C 1.774 177.243 175.510 -0.068 0.000 1.024 47 N CA 1.895 54.891 53.050 -0.090 0.000 0.853 47 N CB -0.948 37.531 38.487 -0.013 0.000 1.008 47 N HN 0.944 nan 8.380 nan 0.000 0.424 48 H N 0.079 119.151 119.070 0.003 0.000 2.457 48 H HA -0.010 4.547 4.556 0.001 0.000 0.294 48 H C -0.032 175.336 175.328 0.067 0.000 1.064 48 H CA 1.232 57.303 56.048 0.039 0.000 1.330 48 H CB -0.680 29.107 29.762 0.042 0.000 1.395 48 H HN 0.083 nan 8.280 nan 0.000 0.541 49 T N 0.026 114.369 114.554 -0.352 0.000 3.455 49 T HA 0.020 4.370 4.350 0.001 0.000 0.286 49 T C 0.609 175.206 174.700 -0.170 0.000 1.157 49 T CA -0.381 61.618 62.100 -0.168 0.000 1.090 49 T CB 0.492 69.184 68.868 -0.292 0.000 1.112 49 T HN 0.095 nan 8.240 nan 0.000 0.779 50 D N 2.105 122.566 120.400 0.102 0.000 2.190 50 D HA -0.167 4.474 4.640 0.001 0.000 0.200 50 D C 1.184 177.605 176.300 0.203 0.000 0.992 50 D CA 1.382 55.492 54.000 0.184 0.000 0.854 50 D CB 0.005 40.980 40.800 0.291 0.000 0.936 50 D HN 0.968 nan 8.370 nan 0.000 0.462 51 Y N -3.983 116.400 120.300 0.139 0.000 2.507 51 Y HA 0.321 4.872 4.550 0.001 0.000 0.254 51 Y C 0.033 176.047 175.900 0.191 0.000 1.171 51 Y CA -1.057 57.121 58.100 0.131 0.000 1.238 51 Y CB -0.195 38.280 38.460 0.024 0.000 1.148 51 Y HN -0.173 nan 8.280 nan 0.000 0.525 52 W N 3.800 124.733 121.300 -0.611 0.000 2.453 52 W HA 0.481 5.141 4.660 0.001 0.000 0.310 52 W C -1.638 174.701 176.519 -0.300 0.000 1.000 52 W CA -1.539 55.549 57.345 -0.429 0.000 1.367 52 W CB 0.828 29.925 29.460 -0.604 0.000 1.269 52 W HN -0.024 nan 8.180 nan 0.000 0.418 53 N N 6.046 124.799 118.700 0.088 0.000 2.480 53 N HA 0.368 5.108 4.740 0.001 0.000 0.289 53 N C -0.794 174.553 175.510 -0.273 0.000 1.073 53 N CA -0.466 52.448 53.050 -0.227 0.000 0.885 53 N CB 2.165 40.416 38.487 -0.394 0.000 1.421 53 N HN 0.237 nan 8.380 nan 0.000 0.503 54 I N 2.939 123.283 120.570 -0.377 0.000 2.337 54 I HA 0.249 4.419 4.170 0.001 0.000 0.291 54 I C -0.148 175.704 176.117 -0.441 0.000 1.046 54 I CA -0.177 60.928 61.300 -0.325 0.000 1.324 54 I CB -0.049 37.700 38.000 -0.419 0.000 1.409 54 I HN 0.229 nan 8.210 nan 0.000 0.494 55 F N 3.928 123.796 119.950 -0.136 0.000 2.397 55 F HA 0.658 5.185 4.527 0.001 0.000 0.331 55 F C 0.977 176.700 175.800 -0.129 0.000 1.090 55 F CA -0.513 57.407 58.000 -0.133 0.000 1.065 55 F CB 1.582 40.502 39.000 -0.132 0.000 1.184 55 F HN 0.400 nan 8.300 nan 0.000 0.499 56 G N 0.366 109.195 108.800 0.048 0.000 2.591 56 G HA2 0.662 4.623 3.960 0.001 0.000 0.306 56 G HA3 0.662 4.623 3.960 0.001 0.000 0.306 56 G C -1.859 172.986 174.900 -0.091 0.000 1.334 56 G CA -0.963 44.082 45.100 -0.092 0.000 0.981 56 G HN 0.860 nan 8.290 nan 0.000 0.491 57 A N 1.076 123.770 122.820 -0.210 0.000 2.292 57 A HA 0.836 5.157 4.320 0.001 0.000 0.319 57 A C -1.272 176.150 177.584 -0.270 0.000 1.206 57 A CA -0.533 51.433 52.037 -0.119 0.000 0.835 57 A CB 0.549 19.511 19.000 -0.064 0.000 1.164 57 A HN 0.535 nan 8.150 nan 0.000 0.505 58 F N 0.827 120.782 119.950 0.009 0.000 2.467 58 F HA 0.388 4.915 4.527 0.001 0.000 0.336 58 F C 0.550 176.359 175.800 0.016 0.000 1.123 58 F CA -0.291 57.719 58.000 0.016 0.000 0.964 58 F CB 2.118 41.124 39.000 0.010 0.000 1.136 58 F HN 0.670 nan 8.300 nan 0.000 0.447 59 E N 4.035 124.337 120.200 0.170 0.000 2.035 59 E HA 0.240 4.591 4.350 0.001 0.000 0.271 59 E C -0.476 176.204 176.600 0.133 0.000 0.953 59 E CA -0.136 56.332 56.400 0.113 0.000 0.777 59 E CB 0.509 30.244 29.700 0.058 0.000 1.104 59 E HN 0.812 nan 8.360 nan 0.000 0.408 60 D N 3.142 123.613 120.400 0.117 0.000 3.996 60 D HA -0.265 4.376 4.640 0.001 0.000 0.140 60 D C -0.144 176.233 176.300 0.128 0.000 0.829 60 D CA 2.202 56.259 54.000 0.095 0.000 1.111 60 D CB -0.588 40.252 40.800 0.067 0.000 0.516 60 D HN 0.640 nan 8.370 nan 0.000 0.517 61 D N 0.841 121.316 120.400 0.125 0.000 2.368 61 D HA 0.153 4.793 4.640 0.001 0.000 0.218 61 D C -0.169 176.315 176.300 0.306 0.000 1.112 61 D CA 0.136 54.222 54.000 0.143 0.000 0.834 61 D CB 0.156 40.991 40.800 0.058 0.000 0.953 61 D HN 0.241 nan 8.370 nan 0.000 0.505 62 E N 1.234 121.612 120.200 0.297 0.000 2.115 62 E HA 0.182 4.533 4.350 0.001 0.000 0.282 62 E C -0.656 176.017 176.600 0.120 0.000 0.987 62 E CA -0.891 55.636 56.400 0.212 0.000 0.797 62 E CB 1.041 30.815 29.700 0.123 0.000 1.086 62 E HN -0.042 nan 8.360 nan 0.000 0.397 63 L N 5.843 127.034 121.223 -0.053 0.000 2.500 63 L HA 0.027 4.368 4.340 0.001 0.000 0.272 63 L C 0.070 176.817 176.870 -0.204 0.000 1.149 63 L CA 0.640 55.166 54.840 -0.523 0.000 0.897 63 L CB 1.085 42.934 42.059 -0.350 0.000 1.178 63 L HN 0.517 nan 8.230 nan 0.000 0.473 64 V N 4.821 124.598 119.914 -0.228 0.000 3.612 64 V HA 0.634 4.755 4.120 0.001 0.000 0.268 64 V C 0.523 176.594 176.094 -0.038 0.000 1.365 64 V CA 0.701 62.957 62.300 -0.073 0.000 1.044 64 V CB 0.482 32.274 31.823 -0.051 0.000 0.820 64 V HN 0.962 nan 8.190 nan 0.000 0.444 65 A N -0.464 122.315 122.820 -0.067 0.000 2.589 65 A HA 0.740 5.060 4.320 0.001 0.000 0.296 65 A C -0.357 177.232 177.584 0.007 0.000 1.062 65 A CA 0.243 52.285 52.037 0.010 0.000 0.686 65 A CB 1.661 20.663 19.000 0.002 0.000 1.282 65 A HN 0.322 nan 8.150 nan 0.000 0.404 66 T N -2.140 112.480 114.554 0.111 0.000 2.906 66 T HA 0.739 5.090 4.350 0.001 0.000 0.295 66 T C -0.743 174.008 174.700 0.085 0.000 1.075 66 T CA -0.639 61.518 62.100 0.095 0.000 1.005 66 T CB 1.356 70.320 68.868 0.161 0.000 1.136 66 T HN 1.991 nan 8.240 nan 0.000 0.498 67 C N 1.536 120.883 119.300 0.078 0.000 2.880 67 C HA 0.774 5.234 4.460 0.001 0.000 0.320 67 C C -0.245 174.821 174.990 0.128 0.000 1.176 67 C CA -0.139 58.922 59.018 0.070 0.000 1.390 67 C CB 1.000 28.794 27.740 0.090 0.000 1.846 67 C HN 1.133 nan 8.230 nan 0.000 0.478 68 T N 4.402 119.020 114.554 0.107 0.000 2.867 68 T HA 0.596 4.946 4.350 0.001 0.000 0.282 68 T C -0.832 174.011 174.700 0.238 0.000 1.000 68 T CA -0.235 61.964 62.100 0.166 0.000 1.042 68 T CB 1.316 70.286 68.868 0.170 0.000 0.973 68 T HN 0.617 nan 8.240 nan 0.000 0.465 69 L N 3.286 124.696 121.223 0.312 0.000 2.325 69 L HA 0.577 4.918 4.340 0.001 0.000 0.281 69 L C -0.412 176.628 176.870 0.284 0.000 1.004 69 L CA -0.388 54.639 54.840 0.311 0.000 0.823 69 L CB 1.076 43.380 42.059 0.408 0.000 1.236 69 L HN 0.499 nan 8.230 nan 0.000 0.415 70 K N 4.965 125.476 120.400 0.185 0.000 2.464 70 K HA 0.358 4.679 4.320 0.001 0.000 0.252 70 K C -0.538 176.079 176.600 0.029 0.000 1.000 70 K CA -0.489 55.812 56.287 0.023 0.000 0.951 70 K CB 1.023 33.416 32.500 -0.180 0.000 1.183 70 K HN 0.793 nan 8.250 nan 0.000 0.445 74 Y N -0.976 119.247 120.300 -0.128 0.000 2.492 74 Y HA 0.478 5.029 4.550 0.001 0.000 0.346 74 Y C 0.607 176.468 175.900 -0.065 0.000 0.997 74 Y CA -1.396 56.649 58.100 -0.092 0.000 1.025 74 Y CB 1.420 39.829 38.460 -0.085 0.000 1.263 74 Y HN -0.229 nan 8.280 nan 0.000 0.454 75 V N 2.405 122.386 119.914 0.112 0.000 2.625 75 V HA 0.103 4.224 4.120 0.001 0.000 0.305 75 V C 1.216 177.347 176.094 0.062 0.000 1.055 75 V CA 1.661 63.995 62.300 0.057 0.000 1.209 75 V CB -0.339 31.508 31.823 0.040 0.000 0.877 75 V HN 1.218 nan 8.190 nan 0.000 0.489 76 G N 3.913 112.749 108.800 0.060 0.000 2.189 76 G HA2 -0.273 3.687 3.960 0.001 0.000 0.267 76 G HA3 -0.273 3.687 3.960 0.001 0.000 0.267 76 G C 0.756 175.737 174.900 0.134 0.000 0.975 76 G CA 0.512 45.668 45.100 0.093 0.000 0.644 76 G HN 0.657 nan 8.290 nan 0.000 0.537 77 K N -0.146 120.287 120.400 0.056 0.000 2.374 77 K HA 0.204 4.525 4.320 0.001 0.000 0.202 77 K C 2.136 178.642 176.600 -0.157 0.000 1.040 77 K CA 0.766 57.018 56.287 -0.059 0.000 1.085 77 K CB 0.174 32.696 32.500 0.037 0.000 0.873 77 K HN 0.781 nan 8.250 nan 0.000 0.539 78 C N 0.993 120.253 119.300 -0.066 0.000 2.576 78 C HA 0.147 4.608 4.460 0.001 0.000 0.267 78 C C 2.125 177.098 174.990 -0.028 0.000 1.364 78 C CA -0.289 58.685 59.018 -0.073 0.000 1.723 78 C CB -1.744 25.962 27.740 -0.057 0.000 1.778 78 C HN 0.429 nan 8.230 nan 0.000 0.572 79 H N 0.836 119.900 119.070 -0.010 0.000 2.555 79 H HA 0.261 4.817 4.556 0.001 0.000 0.269 79 H C 0.123 175.454 175.328 0.005 0.000 0.988 79 H CA 0.444 56.489 56.048 -0.006 0.000 1.178 79 H CB -0.074 29.681 29.762 -0.011 0.000 1.373 79 H HN 0.510 nan 8.280 nan 0.000 0.588 80 K N 0.626 120.779 120.400 -0.412 0.000 2.221 80 K HA 0.728 5.049 4.320 0.001 0.000 0.243 80 K C -0.992 175.547 176.600 -0.102 0.000 0.968 80 K CA -0.605 55.517 56.287 -0.276 0.000 0.846 80 K CB 2.407 34.672 32.500 -0.391 0.000 1.141 80 K HN 0.258 nan 8.250 nan 0.000 0.434 81 A N 1.534 124.341 122.820 -0.021 0.000 2.574 81 A HA 0.655 4.976 4.320 0.001 0.000 0.297 81 A C -1.515 176.114 177.584 0.074 0.000 1.062 81 A CA -0.766 51.295 52.037 0.040 0.000 0.686 81 A CB 0.807 19.865 19.000 0.096 0.000 1.285 81 A HN 0.734 nan 8.150 nan 0.000 0.403 82 I N -0.638 119.985 120.570 0.088 0.000 2.603 82 I HA 0.803 4.974 4.170 0.001 0.000 0.300 82 I C -1.277 174.930 176.117 0.150 0.000 1.017 82 I CA -0.766 60.614 61.300 0.135 0.000 1.098 82 I CB 1.615 39.706 38.000 0.153 0.000 1.279 82 I HN 0.500 nan 8.210 nan 0.000 0.437 83 L N 4.979 126.287 121.223 0.141 0.000 2.295 83 L HA 0.880 5.221 4.340 0.001 0.000 0.285 83 L C 0.371 177.268 176.870 0.045 0.000 1.035 83 L CA -0.115 54.787 54.840 0.103 0.000 0.806 83 L CB 1.207 43.309 42.059 0.072 0.000 1.214 83 L HN 0.959 nan 8.230 nan 0.000 0.426 84 E N 1.389 121.621 120.200 0.055 0.000 2.416 84 E HA 0.399 4.750 4.350 0.001 0.000 0.273 84 E C -0.099 176.458 176.600 -0.071 0.000 0.935 84 E CA -0.847 55.560 56.400 0.011 0.000 0.784 84 E CB 1.076 30.852 29.700 0.127 0.000 1.301 84 E HN 0.646 nan 8.360 nan 0.000 0.454 85 N N 0.588 119.184 118.700 -0.173 0.000 2.710 85 N HA -0.192 4.549 4.740 0.001 0.000 0.249 85 N C -0.287 174.699 175.510 -0.873 0.000 1.059 85 N CA 1.135 53.814 53.050 -0.619 0.000 0.720 85 N CB -1.391 36.883 38.487 -0.355 0.000 0.983 85 N HN 0.782 nan 8.380 nan 0.000 0.544 86 N N 0.396 118.824 118.700 -0.453 0.000 2.394 86 N HA -0.010 4.730 4.740 0.001 0.000 0.288 86 N C -0.963 174.392 175.510 -0.257 0.000 1.272 86 N CA 0.038 52.949 53.050 -0.231 0.000 1.004 86 N CB -0.019 38.459 38.487 -0.015 0.000 1.393 86 N HN 0.036 nan 8.380 nan 0.000 0.488 87 F N 2.724 122.781 119.950 0.178 0.000 2.388 87 F HA 0.330 4.858 4.527 0.001 0.000 0.358 87 F C 0.074 175.932 175.800 0.097 0.000 1.122 87 F CA -0.879 57.218 58.000 0.161 0.000 1.056 87 F CB 1.332 40.404 39.000 0.120 0.000 1.155 87 F HN -0.057 nan 8.300 nan 0.000 0.461 88 V N 3.597 123.648 119.914 0.228 0.000 2.376 88 V HA 0.267 4.388 4.120 0.001 0.000 0.287 88 V C 0.115 176.273 176.094 0.108 0.000 1.015 88 V CA -1.489 60.872 62.300 0.102 0.000 0.834 88 V CB 1.452 33.269 31.823 -0.011 0.000 1.001 88 V HN 0.655 nan 8.190 nan 0.000 0.428 89 K N 3.855 124.300 120.400 0.077 0.000 2.511 89 K HA -0.027 4.293 4.320 0.001 0.000 0.280 89 K C 0.928 177.576 176.600 0.080 0.000 1.008 89 K CA 1.113 57.422 56.287 0.037 0.000 1.050 89 K CB -0.174 32.258 32.500 -0.115 0.000 0.889 89 K HN 0.859 nan 8.250 nan 0.000 0.484 90 N N 2.815 121.680 118.700 0.275 0.000 2.815 90 N HA -0.302 4.439 4.740 0.001 0.000 0.247 90 N C -0.661 174.794 175.510 -0.091 0.000 1.030 90 N CA 0.992 54.013 53.050 -0.049 0.000 0.881 90 N CB -1.205 37.231 38.487 -0.084 0.000 1.134 90 N HN 0.943 nan 8.380 nan 0.000 0.582 91 N N -0.719 117.955 118.700 -0.043 0.000 2.678 91 N HA -0.235 4.505 4.740 0.001 0.000 0.250 91 N C -0.815 174.602 175.510 -0.154 0.000 1.136 91 N CA 1.059 54.041 53.050 -0.113 0.000 0.757 91 N CB -0.593 37.809 38.487 -0.142 0.000 1.135 91 N HN 0.491 nan 8.380 nan 0.000 0.565 92 D N 0.978 121.312 120.400 -0.110 0.000 2.660 92 D HA -0.106 4.535 4.640 0.001 0.000 0.253 92 D C 0.955 177.173 176.300 -0.137 0.000 1.256 92 D CA 0.924 54.862 54.000 -0.102 0.000 0.914 92 D CB 0.454 41.215 40.800 -0.064 0.000 1.137 92 D HN 0.372 nan 8.370 nan 0.000 0.542 93 E N 3.345 123.457 120.200 -0.147 0.000 2.106 93 E HA -0.133 4.217 4.350 0.001 0.000 0.192 93 E C 1.923 178.544 176.600 0.036 0.000 0.984 93 E CA 0.416 56.736 56.400 -0.134 0.000 0.806 93 E CB 0.273 29.951 29.700 -0.037 0.000 0.750 93 E HN 0.615 nan 8.360 nan 0.000 0.458 94 I N 0.611 121.194 120.570 0.022 0.000 2.202 94 I HA -0.219 3.952 4.170 0.001 0.000 0.242 94 I C 2.379 178.521 176.117 0.042 0.000 1.091 94 I CA 0.943 62.269 61.300 0.044 0.000 1.368 94 I CB -0.717 37.297 38.000 0.023 0.000 1.058 94 I HN 0.041 nan 8.210 nan 0.000 0.410 95 V N 1.301 121.223 119.914 0.013 0.000 2.237 95 V HA -0.299 3.822 4.120 0.001 0.000 0.245 95 V C 2.252 178.363 176.094 0.029 0.000 1.046 95 V CA 2.265 64.573 62.300 0.012 0.000 1.007 95 V CB -0.935 30.882 31.823 -0.009 0.000 0.638 95 V HN 0.400 nan 8.190 nan 0.000 0.445 96 N N -0.326 118.380 118.700 0.010 0.000 2.272 96 N HA -0.173 4.567 4.740 0.001 0.000 0.185 96 N C 1.921 177.545 175.510 0.190 0.000 1.014 96 N CA 1.216 54.290 53.050 0.040 0.000 0.870 96 N CB -0.253 38.154 38.487 -0.133 0.000 0.975 96 N HN 0.342 nan 8.380 nan 0.000 0.433 97 R N 0.310 120.947 120.500 0.228 0.000 2.073 97 R HA -0.022 4.319 4.340 0.001 0.000 0.229 97 R C 1.549 177.895 176.300 0.077 0.000 1.120 97 R CA 1.143 57.340 56.100 0.161 0.000 0.967 97 R CB 0.045 30.415 30.300 0.116 0.000 0.862 97 R HN 0.391 nan 8.270 nan 0.000 0.436 98 E N 0.804 121.047 120.200 0.072 0.000 2.077 98 E HA -0.246 4.105 4.350 0.001 0.000 0.193 98 E C 2.156 178.802 176.600 0.078 0.000 0.989 98 E CA 0.826 57.267 56.400 0.068 0.000 0.800 98 E CB -0.334 29.402 29.700 0.061 0.000 0.746 98 E HN 0.367 nan 8.360 nan 0.000 0.452 99 L N 0.620 121.879 121.223 0.059 0.000 1.971 99 L HA -0.238 4.103 4.340 0.001 0.000 0.215 99 L C 2.543 179.450 176.870 0.061 0.000 1.072 99 L CA 1.283 56.148 54.840 0.041 0.000 0.758 99 L CB -0.240 41.843 42.059 0.039 0.000 0.889 99 L HN 0.093 nan 8.230 nan 0.000 0.433 100 I N 0.102 120.722 120.570 0.084 0.000 2.286 100 I HA -0.310 3.861 4.170 0.001 0.000 0.248 100 I C 2.165 178.312 176.117 0.049 0.000 1.115 100 I CA 1.552 62.908 61.300 0.093 0.000 1.392 100 I CB -0.629 37.455 38.000 0.139 0.000 1.065 100 I HN 0.300 nan 8.210 nan 0.000 0.418 101 N N -1.100 117.626 118.700 0.043 0.000 2.120 101 N HA -0.248 4.492 4.740 0.001 0.000 0.188 101 N C 2.076 177.603 175.510 0.028 0.000 1.024 101 N CA 0.814 53.876 53.050 0.019 0.000 0.852 101 N CB -0.188 38.313 38.487 0.024 0.000 1.003 101 N HN 0.435 nan 8.380 nan 0.000 0.424 102 H N 1.508 120.547 119.070 -0.051 0.000 2.321 102 H HA -0.055 4.501 4.556 0.001 0.000 0.300 102 H C 2.057 177.284 175.328 -0.169 0.000 1.087 102 H CA 1.302 57.304 56.048 -0.077 0.000 1.319 102 H CB -0.087 29.628 29.762 -0.077 0.000 1.379 102 H HN 0.219 nan 8.280 nan 0.000 0.501 103 I N 0.391 120.929 120.570 -0.053 0.000 2.286 103 I HA -0.267 3.903 4.170 0.001 0.000 0.248 103 I C 2.628 178.710 176.117 -0.058 0.000 1.115 103 I CA 0.875 62.033 61.300 -0.235 0.000 1.392 103 I CB -0.225 37.656 38.000 -0.199 0.000 1.065 103 I HN 0.192 nan 8.210 nan 0.000 0.418 104 I N 0.477 121.025 120.570 -0.037 0.000 2.208 104 I HA -0.335 3.836 4.170 0.001 0.000 0.245 104 I C 2.681 178.790 176.117 -0.013 0.000 1.097 104 I CA 1.429 62.709 61.300 -0.033 0.000 1.363 104 I CB -0.323 37.609 38.000 -0.114 0.000 1.051 104 I HN 0.292 nan 8.210 nan 0.000 0.413 105 Q N 0.489 120.260 119.800 -0.049 0.000 2.119 105 Q HA -0.268 4.073 4.340 0.001 0.000 0.201 105 Q C 2.087 178.058 176.000 -0.049 0.000 0.972 105 Q CA 1.775 57.542 55.803 -0.061 0.000 0.847 105 Q CB -0.661 28.009 28.738 -0.113 0.000 0.903 105 Q HN 0.613 nan 8.270 nan 0.000 0.433 106 Y N 0.001 120.195 120.300 -0.177 0.000 2.145 106 Y HA -0.131 4.420 4.550 0.001 0.000 0.286 106 Y C 2.058 177.950 175.900 -0.013 0.000 1.145 106 Y CA 1.901 59.939 58.100 -0.103 0.000 1.148 106 Y CB -0.610 37.759 38.460 -0.151 0.000 0.981 106 Y HN 0.199 nan 8.280 nan 0.000 0.507 107 A N 1.053 123.881 122.820 0.013 0.000 1.873 107 A HA -0.251 4.070 4.320 0.001 0.000 0.218 107 A C 2.236 179.778 177.584 -0.070 0.000 1.193 107 A CA 2.212 54.242 52.037 -0.011 0.000 0.629 107 A CB -0.706 18.346 19.000 0.087 0.000 0.826 107 A HN 0.520 nan 8.150 nan 0.000 0.447 108 K N -0.397 119.980 120.400 -0.038 0.000 2.059 108 K HA -0.238 4.083 4.320 0.001 0.000 0.212 108 K C 1.919 178.471 176.600 -0.079 0.000 1.050 108 K CA 1.945 58.211 56.287 -0.035 0.000 0.927 108 K CB -0.327 32.162 32.500 -0.018 0.000 0.714 108 K HN 0.691 nan 8.250 nan 0.000 0.447 109 E N 0.547 120.666 120.200 -0.135 0.000 2.110 109 E HA -0.162 4.189 4.350 0.001 0.000 0.193 109 E C 1.782 178.277 176.600 -0.175 0.000 0.988 109 E CA 0.763 57.072 56.400 -0.153 0.000 0.804 109 E CB 0.085 29.679 29.700 -0.177 0.000 0.745 109 E HN 0.229 nan 8.360 nan 0.000 0.458 110 Q N 0.300 119.949 119.800 -0.252 0.000 2.482 110 Q HA 0.003 4.344 4.340 0.001 0.000 0.209 110 Q C -0.233 175.722 176.000 -0.075 0.000 0.961 110 Q CA 0.249 55.946 55.803 -0.177 0.000 0.945 110 Q CB -0.313 28.301 28.738 -0.207 0.000 1.012 110 Q HN 0.338 nan 8.270 nan 0.000 0.515 111 N N 0.051 118.714 118.700 -0.062 0.000 2.725 111 N HA -0.193 4.548 4.740 0.001 0.000 0.249 111 N C -0.874 174.644 175.510 0.013 0.000 1.103 111 N CA 0.134 53.172 53.050 -0.020 0.000 0.707 111 N CB -1.332 37.147 38.487 -0.013 0.000 1.043 111 N HN 0.316 nan 8.380 nan 0.000 0.553 112 I N 0.809 121.387 120.570 0.012 0.000 2.452 112 I HA -0.023 4.147 4.170 0.001 0.000 0.287 112 I C 1.509 177.668 176.117 0.070 0.000 1.079 112 I CA 0.371 61.701 61.300 0.050 0.000 1.387 112 I CB 0.813 38.846 38.000 0.056 0.000 1.404 112 I HN 0.204 nan 8.210 nan 0.000 0.522 113 E N 2.669 122.934 120.200 0.108 0.000 2.276 113 E HA -0.018 4.333 4.350 0.001 0.000 0.193 113 E C 0.498 177.154 176.600 0.093 0.000 0.983 113 E CA 0.505 56.963 56.400 0.098 0.000 0.861 113 E CB 0.488 30.260 29.700 0.120 0.000 0.817 113 E HN 0.731 nan 8.360 nan 0.000 0.485 114 T N -0.870 113.751 114.554 0.111 0.000 2.933 114 T HA 0.550 4.900 4.350 0.001 0.000 0.305 114 T C -1.055 173.704 174.700 0.098 0.000 1.092 114 T CA -0.912 61.240 62.100 0.087 0.000 1.008 114 T CB 1.325 70.234 68.868 0.068 0.000 1.102 114 T HN -0.165 nan 8.240 nan 0.000 0.469 118 A N 7.536 130.039 122.820 -0.528 0.000 2.301 118 A HA 0.826 5.147 4.320 0.001 0.000 0.298 118 A C -1.000 176.190 177.584 -0.657 0.000 1.185 118 A CA -0.234 51.209 52.037 -0.990 0.000 0.830 118 A CB 0.626 18.653 19.000 -1.622 0.000 1.112 118 A HN 0.572 nan 8.150 nan 0.000 0.508 119 I N 1.473 121.714 120.570 -0.547 0.000 2.608 119 I HA 0.488 4.659 4.170 0.001 0.000 0.295 119 I C 0.670 176.564 176.117 -0.372 0.000 1.049 119 I CA -0.492 60.571 61.300 -0.395 0.000 1.063 119 I CB 2.081 39.911 38.000 -0.283 0.000 1.248 119 I HN 0.771 nan 8.210 nan 0.000 0.424 120 A N 4.012 126.590 122.820 -0.403 0.000 2.561 120 A HA 0.055 4.376 4.320 0.001 0.000 0.251 120 A C 1.369 178.766 177.584 -0.312 0.000 1.062 120 A CA 0.457 52.215 52.037 -0.464 0.000 0.761 120 A CB 0.085 18.542 19.000 -0.905 0.000 0.986 120 A HN 0.867 nan 8.150 nan 0.000 0.510 121 S N 1.762 117.371 115.700 -0.151 0.000 2.400 121 S HA -0.232 4.238 4.470 0.001 0.000 0.234 121 S C 1.592 176.200 174.600 0.013 0.000 1.049 121 S CA 2.237 60.449 58.200 0.019 0.000 1.039 121 S CB -0.367 62.948 63.200 0.191 0.000 0.856 121 S HN 0.992 nan 8.310 nan 0.000 0.465 122 N N 0.232 118.915 118.700 -0.029 0.000 2.205 122 N HA 0.080 4.821 4.740 0.001 0.000 0.201 122 N C -0.192 175.372 175.510 0.090 0.000 1.128 122 N CA -0.095 52.995 53.050 0.067 0.000 0.867 122 N CB -0.557 38.026 38.487 0.159 0.000 0.996 122 N HN 0.105 nan 8.380 nan 0.000 0.503 123 N N 1.945 120.614 118.700 -0.051 0.000 2.549 123 N HA 0.061 4.801 4.740 0.001 0.000 0.267 123 N C 0.541 176.098 175.510 0.079 0.000 1.182 123 N CA -0.156 52.923 53.050 0.049 0.000 1.019 123 N CB 0.078 38.467 38.487 -0.163 0.000 1.380 123 N HN 0.044 nan 8.380 nan 0.000 0.505 124 I N 0.877 121.514 120.570 0.110 0.000 2.439 124 I HA -0.152 4.019 4.170 0.001 0.000 0.251 124 I C 1.918 178.095 176.117 0.100 0.000 1.139 124 I CA 0.607 61.963 61.300 0.093 0.000 1.438 124 I CB -1.048 37.002 38.000 0.083 0.000 1.085 124 I HN 0.383 nan 8.210 nan 0.000 0.427 125 S N 1.212 116.970 115.700 0.097 0.000 2.359 125 S HA -0.151 4.319 4.470 0.001 0.000 0.224 125 S C 2.258 176.921 174.600 0.107 0.000 1.035 125 S CA 1.556 59.801 58.200 0.076 0.000 1.018 125 S CB -0.207 63.014 63.200 0.034 0.000 0.876 125 S HN 0.549 nan 8.310 nan 0.000 0.448 126 A N 1.323 124.218 122.820 0.125 0.000 1.898 126 A HA -0.095 4.226 4.320 0.001 0.000 0.216 126 A C 2.041 179.832 177.584 0.345 0.000 1.181 126 A CA 1.489 53.664 52.037 0.230 0.000 0.620 126 A CB -0.430 18.692 19.000 0.203 0.000 0.819 126 A HN 0.427 nan 8.150 nan 0.000 0.442 127 K N -0.499 120.029 120.400 0.214 0.000 2.057 127 K HA -0.085 4.236 4.320 0.001 0.000 0.207 127 K C 1.902 178.627 176.600 0.207 0.000 1.049 127 K CA 1.477 57.884 56.287 0.200 0.000 0.931 127 K CB -0.311 32.264 32.500 0.124 0.000 0.714 127 K HN 0.313 nan 8.250 nan 0.000 0.440 128 V N 0.859 120.875 119.914 0.169 0.000 2.270 128 V HA -0.239 3.882 4.120 0.001 0.000 0.245 128 V C 1.917 178.098 176.094 0.145 0.000 1.043 128 V CA 1.693 64.075 62.300 0.137 0.000 1.014 128 V CB -0.530 31.358 31.823 0.108 0.000 0.645 128 V HN 0.224 nan 8.190 nan 0.000 0.447 129 F N 0.768 120.699 119.950 -0.032 0.000 2.043 129 F HA -0.278 4.250 4.527 0.001 0.000 0.297 129 F C 2.066 177.765 175.800 -0.167 0.000 1.118 129 F CA 2.060 59.963 58.000 -0.160 0.000 1.202 129 F CB -0.606 38.200 39.000 -0.324 0.000 0.965 129 F HN 0.140 nan 8.300 nan 0.000 0.482 130 F N -0.324 119.669 119.950 0.072 0.000 2.293 130 F HA -0.122 4.406 4.527 0.001 0.000 0.300 130 F C 2.748 178.610 175.800 0.103 0.000 1.086 130 F CA 1.390 59.364 58.000 -0.045 0.000 1.375 130 F CB -1.155 37.752 39.000 -0.156 0.000 1.045 130 F HN -0.084 nan 8.300 nan 0.000 0.516 131 S N -0.588 115.254 115.700 0.238 0.000 2.402 131 S HA -0.159 4.311 4.470 0.001 0.000 0.229 131 S C 2.294 176.958 174.600 0.107 0.000 1.021 131 S CA 1.333 59.647 58.200 0.190 0.000 0.974 131 S CB -0.450 62.834 63.200 0.140 0.000 0.800 131 S HN 0.488 nan 8.310 nan 0.000 0.484 132 S N 0.858 116.559 115.700 0.002 0.000 2.481 132 S HA 0.108 4.579 4.470 0.001 0.000 0.231 132 S C 1.501 176.059 174.600 -0.069 0.000 0.996 132 S CA 0.527 58.693 58.200 -0.055 0.000 0.942 132 S CB -0.493 62.635 63.200 -0.120 0.000 0.768 132 S HN 0.523 nan 8.310 nan 0.000 0.520 133 I N 0.899 121.433 120.570 -0.060 0.000 3.603 133 I HA 0.307 4.478 4.170 0.001 0.000 0.297 133 I C 1.867 178.127 176.117 0.237 0.000 1.269 133 I CA 0.632 61.951 61.300 0.032 0.000 1.361 133 I CB 0.042 38.032 38.000 -0.018 0.000 1.063 133 I HN 0.556 nan 8.210 nan 0.000 0.448 134 G N 0.466 109.438 108.800 0.286 0.000 2.205 134 G HA2 -0.194 3.767 3.960 0.001 0.000 0.180 134 G HA3 -0.194 3.767 3.960 0.001 0.000 0.180 134 G C 0.073 175.138 174.900 0.276 0.000 1.004 134 G CA -0.758 44.500 45.100 0.264 0.000 0.670 134 G HN 0.142 nan 8.290 nan 0.000 0.496 135 F N 2.835 122.960 119.950 0.292 0.000 2.438 135 F HA 0.506 5.033 4.527 0.001 0.000 0.356 135 F C 0.966 176.860 175.800 0.157 0.000 1.099 135 F CA -0.138 58.011 58.000 0.248 0.000 1.185 135 F CB 0.842 39.992 39.000 0.249 0.000 1.115 135 F HN 0.253 nan 8.300 nan 0.000 0.526 136 E N 2.609 122.969 120.200 0.267 0.000 2.256 136 E HA 0.234 4.585 4.350 0.001 0.000 0.267 136 E C -1.013 175.693 176.600 0.177 0.000 0.892 136 E CA -1.177 55.332 56.400 0.182 0.000 0.775 136 E CB 1.801 31.564 29.700 0.105 0.000 1.207 136 E HN 0.482 nan 8.360 nan 0.000 0.420 137 N N 2.377 121.167 118.700 0.149 0.000 2.492 137 N HA -0.037 4.704 4.740 0.001 0.000 0.260 137 N C -0.151 175.441 175.510 0.137 0.000 1.215 137 N CA -0.067 53.071 53.050 0.145 0.000 0.923 137 N CB 1.240 39.802 38.487 0.125 0.000 1.092 137 N HN 0.601 nan 8.380 nan 0.000 0.448 138 L N 3.100 124.420 121.223 0.163 0.000 2.547 138 L HA 0.547 4.887 4.340 0.001 0.000 0.218 138 L C 0.027 176.985 176.870 0.147 0.000 1.048 138 L CA 0.771 55.693 54.840 0.136 0.000 0.859 138 L CB -0.266 41.874 42.059 0.135 0.000 1.128 138 L HN 0.746 nan 8.230 nan 0.000 0.483 139 A N -1.148 121.799 122.820 0.213 0.000 2.599 139 A HA 0.452 4.773 4.320 0.001 0.000 0.294 139 A C -1.827 175.938 177.584 0.302 0.000 1.055 139 A CA -0.426 51.751 52.037 0.233 0.000 0.683 139 A CB 0.099 19.213 19.000 0.190 0.000 1.278 139 A HN 0.076 nan 8.150 nan 0.000 0.412 140 F N 1.194 121.213 119.950 0.116 0.000 2.408 140 F HA 0.639 5.167 4.527 0.001 0.000 0.344 140 F C 0.313 176.177 175.800 0.107 0.000 1.112 140 F CA -0.075 57.974 58.000 0.082 0.000 1.096 140 F CB 1.171 40.198 39.000 0.044 0.000 1.129 140 F HN 0.584 nan 8.300 nan 0.000 0.486 141 E N 6.563 126.299 120.200 -0.773 0.000 2.346 141 E HA 0.103 4.454 4.350 0.001 0.000 0.239 141 E C -0.784 175.303 176.600 -0.854 0.000 0.943 141 E CA -0.692 55.386 56.400 -0.538 0.000 0.751 141 E CB 0.909 30.563 29.700 -0.076 0.000 1.241 141 E HN 0.647 nan 8.360 nan 0.000 0.423 142 K N 2.523 122.405 120.400 -0.863 0.000 2.524 142 K HA -0.082 4.239 4.320 0.001 0.000 0.279 142 K C -0.125 176.371 176.600 -0.174 0.000 0.993 142 K CA 0.673 56.743 56.287 -0.362 0.000 1.030 142 K CB 0.057 32.578 32.500 0.036 0.000 0.891 142 K HN 0.566 nan 8.250 nan 0.000 0.488 143 N N 1.902 120.552 118.700 -0.084 0.000 2.727 143 N HA -0.295 4.445 4.740 0.001 0.000 0.249 143 N C 0.305 175.851 175.510 0.060 0.000 1.048 143 N CA 0.296 53.373 53.050 0.045 0.000 0.714 143 N CB -0.703 37.764 38.487 -0.033 0.000 0.959 143 N HN 0.680 nan 8.380 nan 0.000 0.544 144 A N -0.925 121.882 122.820 -0.020 0.000 2.015 144 A HA 0.082 4.403 4.320 0.001 0.000 0.219 144 A C 1.035 178.642 177.584 0.038 0.000 1.163 144 A CA 1.229 53.259 52.037 -0.011 0.000 0.646 144 A CB 0.368 19.292 19.000 -0.127 0.000 0.806 144 A HN 0.315 nan 8.150 nan 0.000 0.448 145 S N -1.434 114.317 115.700 0.084 0.000 2.570 145 S HA 0.606 5.077 4.470 0.001 0.000 0.286 145 S C -0.634 174.076 174.600 0.183 0.000 1.099 145 S CA -0.710 57.569 58.200 0.132 0.000 0.913 145 S CB 1.836 65.082 63.200 0.076 0.000 1.085 145 S HN 0.359 nan 8.310 nan 0.000 0.480 146 K N 2.379 122.835 120.400 0.094 0.000 2.687 146 K HA 0.462 4.783 4.320 0.001 0.000 0.249 146 K C -2.023 174.547 176.600 -0.050 0.000 0.994 146 K CA -0.374 55.834 56.287 -0.132 0.000 0.913 146 K CB 0.609 32.946 32.500 -0.270 0.000 1.202 146 K HN 0.483 nan 8.250 nan 0.000 0.460 147 I N 3.766 124.317 120.570 -0.030 0.000 2.362 147 I HA 0.413 4.583 4.170 0.001 0.000 0.289 147 I C 0.849 176.941 176.117 -0.041 0.000 0.994 147 I CA 0.683 61.983 61.300 -0.001 0.000 1.158 147 I CB 1.584 39.593 38.000 0.015 0.000 1.315 147 I HN 0.961 nan 8.210 nan 0.000 0.451 148 G N 5.616 114.400 108.800 -0.027 0.000 2.588 148 G HA2 -0.294 3.667 3.960 0.001 0.000 0.273 148 G HA3 -0.294 3.667 3.960 0.001 0.000 0.273 148 G C 0.418 175.242 174.900 -0.128 0.000 1.211 148 G CA 0.423 45.498 45.100 -0.040 0.000 0.958 148 G HN 0.820 nan 8.290 nan 0.000 0.543 149 N N 0.912 119.510 118.700 -0.169 0.000 2.299 149 N HA 0.169 4.910 4.740 0.001 0.000 0.246 149 N C -0.254 174.982 175.510 -0.457 0.000 1.254 149 N CA -0.089 52.773 53.050 -0.313 0.000 0.879 149 N CB 1.046 39.460 38.487 -0.121 0.000 1.214 149 N HN 0.701 nan 8.380 nan 0.000 0.510 150 E N 1.089 121.047 120.200 -0.404 0.000 2.360 150 E HA 0.109 4.460 4.350 0.001 0.000 0.269 150 E C -0.977 175.126 176.600 -0.828 0.000 1.022 150 E CA 0.121 56.232 56.400 -0.482 0.000 0.887 150 E CB 0.826 30.284 29.700 -0.403 0.000 0.990 150 E HN 0.269 nan 8.360 nan 0.000 0.426 151 Y N 1.310 121.280 120.300 -0.550 0.000 2.568 151 Y HA 0.473 5.023 4.550 0.001 0.000 0.327 151 Y C -0.297 175.096 175.900 -0.845 0.000 1.163 151 Y CA -0.681 57.128 58.100 -0.485 0.000 1.219 151 Y CB 1.084 39.413 38.460 -0.218 0.000 1.308 151 Y HN 0.349 nan 8.280 nan 0.000 0.503 152 F N 0.453 120.455 119.950 0.087 0.000 2.588 152 F HA 0.278 4.806 4.527 0.001 0.000 0.318 152 F C -1.039 174.720 175.800 -0.068 0.000 1.155 152 F CA -1.412 56.584 58.000 -0.006 0.000 0.967 152 F CB 1.342 40.289 39.000 -0.089 0.000 1.236 152 F HN 0.336 nan 8.300 nan 0.000 0.455 153 D N 2.650 123.114 120.400 0.106 0.000 2.255 153 D HA 0.386 5.027 4.640 0.001 0.000 0.249 153 D C -0.408 175.803 176.300 -0.148 0.000 1.078 153 D CA -0.047 53.905 54.000 -0.079 0.000 0.896 153 D CB 1.670 42.527 40.800 0.094 0.000 1.194 153 D HN 0.586 nan 8.370 nan 0.000 0.429 154 E N 0.664 120.650 120.200 -0.356 0.000 2.369 154 E HA 0.369 4.720 4.350 0.001 0.000 0.270 154 E C -0.684 175.681 176.600 -0.392 0.000 0.909 154 E CA -0.858 55.304 56.400 -0.397 0.000 0.775 154 E CB 2.057 31.416 29.700 -0.569 0.000 1.270 154 E HN 0.244 nan 8.360 nan 0.000 0.445 155 N N 1.286 119.803 118.700 -0.306 0.000 2.321 155 N HA 0.259 4.999 4.740 0.001 0.000 0.299 155 N C -1.339 174.011 175.510 -0.267 0.000 1.048 155 N CA -0.445 52.517 53.050 -0.147 0.000 0.836 155 N CB 1.172 39.675 38.487 0.026 0.000 1.269 155 N HN 0.271 nan 8.380 nan 0.000 0.486 156 W N 2.490 123.765 121.300 -0.041 0.000 2.332 156 W HA 0.316 4.977 4.660 0.001 0.000 0.306 156 W C -0.109 176.411 176.519 0.001 0.000 1.149 156 W CA -0.510 56.809 57.345 -0.043 0.000 1.271 156 W CB 0.534 29.976 29.460 -0.031 0.000 1.243 156 W HN 0.193 nan 8.180 nan 0.000 0.459 157 L N 4.818 126.164 121.223 0.205 0.000 2.416 157 L HA 0.573 4.914 4.340 0.001 0.000 0.262 157 L C -0.013 177.067 176.870 0.351 0.000 1.093 157 L CA -1.392 53.587 54.840 0.233 0.000 0.801 157 L CB 0.959 43.088 42.059 0.117 0.000 1.191 157 L HN 0.371 nan 8.230 nan 0.000 0.459 158 I N 0.674 121.462 120.570 0.363 0.000 2.752 158 I HA 0.345 4.515 4.170 0.001 0.000 0.295 158 I C -2.082 174.076 176.117 0.069 0.000 1.219 158 I CA -0.690 60.755 61.300 0.241 0.000 1.030 158 I CB 2.207 40.282 38.000 0.125 0.000 1.259 158 I HN 0.597 nan 8.210 nan 0.000 0.423 159 Y N 6.118 126.227 120.300 -0.319 0.000 2.425 159 Y HA 0.532 5.082 4.550 0.001 0.000 0.344 159 Y C -0.797 174.931 175.900 -0.288 0.000 0.969 159 Y CA -0.429 57.320 58.100 -0.584 0.000 1.052 159 Y CB 1.924 39.503 38.460 -1.469 0.000 1.215 159 Y HN 0.531 nan 8.280 nan 0.000 0.451 160 S N 3.045 118.330 115.700 -0.693 0.000 2.508 160 S HA 0.300 4.770 4.470 0.001 0.000 0.284 160 S C 0.417 174.688 174.600 -0.549 0.000 1.192 160 S CA -0.214 57.722 58.200 -0.439 0.000 1.070 160 S CB 1.415 64.429 63.200 -0.309 0.000 1.004 160 S HN 0.902 nan 8.310 nan 0.000 0.493 161 T N 3.551 118.015 114.554 -0.150 0.000 3.044 161 T HA 0.108 4.458 4.350 0.001 0.000 0.255 161 T C 0.907 175.568 174.700 -0.065 0.000 1.073 161 T CA 0.498 62.588 62.100 -0.016 0.000 1.125 161 T CB -0.181 68.740 68.868 0.089 0.000 0.908 161 T HN 0.735 nan 8.240 nan 0.000 0.480 162 T N 0.000 114.502 114.554 -0.087 0.000 3.816 162 T HA 0.000 4.351 4.350 0.001 0.000 0.228 162 T CA 0.000 62.050 62.100 -0.084 0.000 1.349 162 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658