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 1smy_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 E N 0.829 121.021 120.200 -0.014 0.000 2.242 3 E HA 0.507 4.857 4.350 0.001 0.000 0.275 3 E C -2.460 174.117 176.600 -0.038 0.000 1.002 3 E CA -1.711 54.673 56.400 -0.026 0.000 0.841 3 E CB 0.624 30.299 29.700 -0.041 0.000 1.109 3 E HN 0.326 nan 8.360 nan 0.000 0.394 4 P HA -0.074 nan 4.420 nan 0.000 0.259 4 P C 0.251 177.516 177.300 -0.058 0.000 1.163 4 P CA 0.647 63.724 63.100 -0.039 0.000 0.760 4 P CB 0.205 31.883 31.700 -0.037 0.000 0.762 5 G N 3.641 112.414 108.800 -0.045 0.000 2.425 5 G HA2 -0.321 3.640 3.960 0.001 0.000 0.290 5 G HA3 -0.321 3.640 3.960 0.001 0.000 0.290 5 G C 1.005 175.853 174.900 -0.087 0.000 0.863 5 G CA 0.494 45.565 45.100 -0.048 0.000 1.047 5 G HN 0.634 nan 8.290 nan 0.000 0.495 6 I N -0.498 120.006 120.570 -0.111 0.000 2.248 6 I HA -0.168 4.002 4.170 0.001 0.000 0.248 6 I C 2.097 178.082 176.117 -0.220 0.000 1.107 6 I CA 2.436 63.594 61.300 -0.237 0.000 1.373 6 I CB -0.045 37.842 38.000 -0.189 0.000 1.055 6 I HN 0.341 nan 8.210 nan 0.000 0.418 7 D N 0.887 121.281 120.400 -0.009 0.000 2.078 7 D HA -0.207 4.434 4.640 0.001 0.000 0.193 7 D C 2.117 178.459 176.300 0.069 0.000 0.990 7 D CA 1.563 55.632 54.000 0.115 0.000 0.827 7 D CB -0.368 40.485 40.800 0.088 0.000 0.975 7 D HN 0.437 nan 8.370 nan 0.000 0.451 8 K N 0.502 120.909 120.400 0.012 0.000 2.089 8 K HA -0.173 4.147 4.320 0.001 0.000 0.210 8 K C 2.404 179.000 176.600 -0.006 0.000 1.048 8 K CA 0.877 57.168 56.287 0.007 0.000 0.926 8 K CB -0.300 32.192 32.500 -0.012 0.000 0.714 8 K HN 0.142 nan 8.250 nan 0.000 0.448 9 L N -0.222 120.952 121.223 -0.081 0.000 1.994 9 L HA -0.148 4.192 4.340 0.001 0.000 0.208 9 L C 2.342 179.171 176.870 -0.069 0.000 1.071 9 L CA 1.423 56.179 54.840 -0.140 0.000 0.745 9 L CB -0.491 41.386 42.059 -0.303 0.000 0.892 9 L HN 0.117 nan 8.230 nan 0.000 0.431 10 F N -0.014 119.905 119.950 -0.053 0.000 2.192 10 F HA -0.241 4.286 4.527 0.000 0.000 0.301 10 F C 2.379 178.156 175.800 -0.039 0.000 1.079 10 F CA 0.781 58.743 58.000 -0.063 0.000 1.303 10 F CB -0.503 38.459 39.000 -0.064 0.000 1.024 10 F HN 0.159 nan 8.300 nan 0.000 0.494 11 G N -0.833 108.075 108.800 0.181 0.000 2.448 11 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 11 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 11 G C 1.437 176.400 174.900 0.105 0.000 1.135 11 G CA 0.136 45.304 45.100 0.114 0.000 0.784 11 G HN 0.317 nan 8.290 nan 0.000 0.543 12 M N 1.225 120.886 119.600 0.102 0.000 2.659 12 M HA 0.204 4.684 4.480 0.001 0.000 0.243 12 M C 0.352 176.783 176.300 0.219 0.000 1.111 12 M CA 0.208 55.598 55.300 0.150 0.000 1.070 12 M CB 0.162 32.845 32.600 0.138 0.000 1.525 12 M HN 0.076 nan 8.290 nan 0.000 0.517 13 V N -2.895 117.097 119.914 0.131 0.000 2.864 13 V HA 0.381 4.501 4.120 0.001 0.000 0.314 13 V C 0.424 176.591 176.094 0.123 0.000 1.073 13 V CA -0.780 61.587 62.300 0.112 0.000 0.956 13 V CB 1.479 33.277 31.823 -0.042 0.000 1.023 13 V HN 0.343 nan 8.190 nan 0.000 0.435 14 D N 1.222 121.706 120.400 0.141 0.000 2.234 14 D HA 0.005 4.645 4.640 0.001 0.000 0.205 14 D C 0.846 177.185 176.300 0.065 0.000 0.962 14 D CA 1.034 55.094 54.000 0.101 0.000 0.855 14 D CB 0.662 41.528 40.800 0.111 0.000 0.951 14 D HN 0.605 nan 8.370 nan 0.000 0.500 15 S N -0.595 115.142 115.700 0.062 0.000 2.548 15 S HA 0.236 4.706 4.470 0.001 0.000 0.276 15 S C 0.515 175.124 174.600 0.015 0.000 1.129 15 S CA -0.862 57.362 58.200 0.040 0.000 0.931 15 S CB 2.349 65.605 63.200 0.092 0.000 1.068 15 S HN 0.092 nan 8.310 nan 0.000 0.480 16 K N 3.055 123.395 120.400 -0.100 0.000 2.032 16 K HA -0.216 4.105 4.320 0.001 0.000 0.218 16 K C 0.851 177.395 176.600 -0.094 0.000 1.054 16 K CA 2.331 58.511 56.287 -0.179 0.000 0.941 16 K CB -0.573 31.545 32.500 -0.636 0.000 0.720 16 K HN 0.787 nan 8.250 nan 0.000 0.449 17 Y N 0.673 121.007 120.300 0.057 0.000 2.403 17 Y HA -0.107 4.444 4.550 0.001 0.000 0.291 17 Y C 2.641 178.551 175.900 0.017 0.000 1.143 17 Y CA 1.471 59.595 58.100 0.041 0.000 1.257 17 Y CB -0.386 38.086 38.460 0.020 0.000 0.984 17 Y HN 0.218 nan 8.280 nan 0.000 0.550 18 R N 0.070 120.646 120.500 0.127 0.000 2.075 18 R HA -0.159 4.182 4.340 0.001 0.000 0.232 18 R C 2.142 178.403 176.300 -0.065 0.000 1.126 18 R CA 1.093 57.215 56.100 0.036 0.000 0.963 18 R CB -0.530 29.779 30.300 0.016 0.000 0.858 18 R HN 0.314 nan 8.270 nan 0.000 0.435 19 L N 1.005 122.173 121.223 -0.092 0.000 1.997 19 L HA -0.217 4.124 4.340 0.001 0.000 0.216 19 L C 1.926 178.728 176.870 -0.114 0.000 1.074 19 L CA 2.324 57.061 54.840 -0.172 0.000 0.763 19 L CB -1.161 40.826 42.059 -0.120 0.000 0.890 19 L HN 0.208 nan 8.230 nan 0.000 0.434 20 T N -0.981 113.557 114.554 -0.027 0.000 2.737 20 T HA -0.186 4.165 4.350 0.001 0.000 0.269 20 T C 1.976 176.673 174.700 -0.004 0.000 1.040 20 T CA 1.623 63.722 62.100 -0.001 0.000 1.142 20 T CB -0.426 68.486 68.868 0.073 0.000 0.861 20 T HN 0.256 nan 8.240 nan 0.000 0.456 21 V N 0.735 120.650 119.914 0.001 0.000 2.358 21 V HA -0.122 3.998 4.120 0.001 0.000 0.246 21 V C 2.599 178.679 176.094 -0.024 0.000 1.047 21 V CA 1.122 63.423 62.300 0.001 0.000 1.035 21 V CB -0.682 31.151 31.823 0.017 0.000 0.658 21 V HN 0.303 nan 8.190 nan 0.000 0.452 22 V N -0.285 119.588 119.914 -0.069 0.000 2.220 22 V HA -0.256 3.864 4.120 0.001 0.000 0.246 22 V C 2.509 178.572 176.094 -0.052 0.000 1.049 22 V CA 2.295 64.550 62.300 -0.075 0.000 1.003 22 V CB -0.498 31.200 31.823 -0.208 0.000 0.634 22 V HN 0.421 nan 8.190 nan 0.000 0.444 23 V N 0.082 119.953 119.914 -0.071 0.000 2.324 23 V HA -0.316 3.805 4.120 0.001 0.000 0.250 23 V C 2.537 178.616 176.094 -0.024 0.000 1.060 23 V CA 2.586 64.859 62.300 -0.044 0.000 1.042 23 V CB -0.753 31.038 31.823 -0.054 0.000 0.650 23 V HN 0.553 nan 8.190 nan 0.000 0.450 24 A N -0.111 122.697 122.820 -0.020 0.000 1.841 24 A HA -0.280 4.040 4.320 0.001 0.000 0.216 24 A C 2.242 179.817 177.584 -0.015 0.000 1.199 24 A CA 2.345 54.376 52.037 -0.011 0.000 0.621 24 A CB -0.756 18.242 19.000 -0.003 0.000 0.835 24 A HN 0.615 nan 8.150 nan 0.000 0.445 25 K N -1.070 119.323 120.400 -0.011 0.000 2.113 25 K HA -0.216 4.104 4.320 0.001 0.000 0.208 25 K C 2.313 178.902 176.600 -0.018 0.000 1.047 25 K CA 1.604 57.886 56.287 -0.009 0.000 0.928 25 K CB -0.179 32.324 32.500 0.005 0.000 0.716 25 K HN 0.343 nan 8.250 nan 0.000 0.446 26 R N 1.453 121.940 120.500 -0.020 0.000 2.070 26 R HA -0.084 4.256 4.340 0.001 0.000 0.232 26 R C 2.070 178.331 176.300 -0.066 0.000 1.138 26 R CA 1.932 58.012 56.100 -0.033 0.000 0.936 26 R CB -0.930 29.359 30.300 -0.018 0.000 0.839 26 R HN 0.174 nan 8.270 nan 0.000 0.429 27 A N 0.476 123.265 122.820 -0.052 0.000 1.986 27 A HA -0.260 4.060 4.320 0.001 0.000 0.220 27 A C 2.090 179.613 177.584 -0.102 0.000 1.171 27 A CA 1.815 53.807 52.037 -0.076 0.000 0.640 27 A CB -0.574 18.412 19.000 -0.022 0.000 0.811 27 A HN 0.602 nan 8.150 nan 0.000 0.451 28 Q N -0.448 119.310 119.800 -0.069 0.000 1.948 28 Q HA -0.291 4.049 4.340 0.001 0.000 0.205 28 Q C 2.338 178.275 176.000 -0.104 0.000 0.992 28 Q CA 2.048 57.809 55.803 -0.070 0.000 0.849 28 Q CB -0.374 28.336 28.738 -0.046 0.000 0.918 28 Q HN 0.978 nan 8.270 nan 0.000 0.421 29 Q N 0.260 120.012 119.800 -0.080 0.000 2.364 29 Q HA -0.110 4.231 4.340 0.001 0.000 0.207 29 Q C 1.721 177.641 176.000 -0.133 0.000 0.970 29 Q CA 0.790 56.567 55.803 -0.044 0.000 0.888 29 Q CB -0.197 28.590 28.738 0.081 0.000 0.951 29 Q HN 0.235 nan 8.270 nan 0.000 0.469 30 L N -0.123 120.952 121.223 -0.247 0.000 2.551 30 L HA 0.042 4.382 4.340 0.001 0.000 0.228 30 L C 1.371 177.829 176.870 -0.687 0.000 1.153 30 L CA 0.746 55.285 54.840 -0.503 0.000 0.851 30 L CB 0.100 41.802 42.059 -0.596 0.000 0.959 30 L HN 0.324 nan 8.230 nan 0.000 0.451 31 L N -1.931 119.093 121.223 -0.332 0.000 2.590 31 L HA 0.204 4.544 4.340 0.001 0.000 0.181 31 L C 2.422 179.241 176.870 -0.086 0.000 1.134 31 L CA 0.852 55.609 54.840 -0.138 0.000 0.850 31 L CB -0.596 41.443 42.059 -0.034 0.000 1.172 31 L HN -0.011 nan 8.230 nan 0.000 0.498 32 R N -0.400 120.020 120.500 -0.134 0.000 2.196 32 R HA -0.240 4.100 4.340 0.001 0.000 0.234 32 R C 1.718 177.915 176.300 -0.172 0.000 1.113 32 R CA 2.196 58.178 56.100 -0.197 0.000 0.899 32 R CB -0.744 29.344 30.300 -0.353 0.000 0.863 32 R HN 0.467 nan 8.270 nan 0.000 0.430 33 H N 0.015 119.060 119.070 -0.042 0.000 2.606 33 H HA 0.133 4.689 4.556 0.001 0.000 0.283 33 H C 0.622 175.962 175.328 0.020 0.000 1.084 33 H CA 1.027 57.070 56.048 -0.009 0.000 1.191 33 H CB -0.747 28.993 29.762 -0.036 0.000 1.289 33 H HN 0.560 nan 8.280 nan 0.000 0.628 34 G N -0.156 108.694 108.800 0.083 0.000 2.712 34 G HA2 -0.232 3.728 3.960 0.001 0.000 0.686 34 G HA3 -0.232 3.728 3.960 0.001 0.000 0.686 34 G C -0.014 174.923 174.900 0.060 0.000 1.181 34 G CA -0.416 44.747 45.100 0.105 0.000 0.762 34 G HN 0.299 nan 8.290 nan 0.000 0.641 35 F N 0.738 120.664 119.950 -0.039 0.000 2.710 35 F HA 0.211 4.739 4.527 0.000 0.000 0.298 35 F C 2.267 178.031 175.800 -0.059 0.000 1.137 35 F CA 0.860 58.783 58.000 -0.129 0.000 1.444 35 F CB 0.317 39.177 39.000 -0.234 0.000 1.111 35 F HN 0.309 nan 8.300 nan 0.000 0.580 36 K N 0.771 121.299 120.400 0.212 0.000 2.790 36 K HA 0.051 4.371 4.320 0.001 0.000 0.229 36 K C -0.083 176.657 176.600 0.234 0.000 1.040 36 K CA 0.186 56.625 56.287 0.252 0.000 1.211 36 K CB -0.762 31.887 32.500 0.247 0.000 1.002 36 K HN 0.227 nan 8.250 nan 0.000 0.479 37 N N 0.598 119.302 118.700 0.007 0.000 2.327 37 N HA -0.030 4.710 4.740 0.001 0.000 0.231 37 N C -0.072 175.327 175.510 -0.185 0.000 1.130 37 N CA 0.101 52.967 53.050 -0.307 0.000 0.845 37 N CB 0.687 38.899 38.487 -0.458 0.000 1.073 37 N HN 0.067 nan 8.380 nan 0.000 0.496 38 T N -0.956 113.632 114.554 0.057 0.000 2.899 38 T HA 0.241 4.591 4.350 0.001 0.000 0.284 38 T C 1.347 176.089 174.700 0.070 0.000 1.004 38 T CA -0.627 61.548 62.100 0.125 0.000 1.043 38 T CB 0.955 70.039 68.868 0.359 0.000 1.013 38 T HN 0.005 nan 8.240 nan 0.000 0.518 39 V N 1.327 121.261 119.914 0.032 0.000 3.621 39 V HA 0.400 4.520 4.120 0.001 0.000 0.285 39 V C -0.165 175.923 176.094 -0.011 0.000 1.346 39 V CA -0.103 62.205 62.300 0.015 0.000 1.104 39 V CB -0.955 30.868 31.823 0.000 0.000 0.913 39 V HN 0.635 nan 8.190 nan 0.000 0.432 40 L N -1.932 119.265 121.223 -0.043 0.000 2.470 40 L HA 1.001 5.342 4.340 0.001 0.000 0.268 40 L C -0.186 176.580 176.870 -0.175 0.000 0.964 40 L CA -0.205 54.571 54.840 -0.107 0.000 0.839 40 L CB 1.677 43.650 42.059 -0.143 0.000 1.276 40 L HN 0.031 nan 8.230 nan 0.000 0.403 41 E N 1.855 121.958 120.200 -0.161 0.000 3.091 41 E HA 0.298 4.648 4.350 0.001 0.000 0.264 41 E C -1.617 174.843 176.600 -0.234 0.000 1.170 41 E CA 0.636 56.903 56.400 -0.220 0.000 1.898 41 E CB -0.407 29.248 29.700 -0.075 0.000 2.460 41 E HN 0.526 nan 8.360 nan 0.000 1.009 42 P HA -0.299 nan 4.420 nan 0.000 0.233 42 P C 0.716 177.949 177.300 -0.110 0.000 0.801 42 P CA 2.664 65.710 63.100 -0.090 0.000 1.108 42 P CB -0.217 31.452 31.700 -0.051 0.000 0.711 43 E N 0.303 120.453 120.200 -0.083 0.000 2.408 43 E HA -0.036 4.315 4.350 0.001 0.000 0.289 43 E C 0.181 176.729 176.600 -0.088 0.000 0.770 43 E CA 0.364 56.731 56.400 -0.055 0.000 1.717 43 E CB -0.753 28.928 29.700 -0.032 0.000 1.271 43 E HN 0.265 nan 8.360 nan 0.000 0.567 44 E N 1.437 121.592 120.200 -0.074 0.000 1.941 44 E HA 0.200 4.550 4.350 0.001 0.000 0.275 44 E C -0.450 176.061 176.600 -0.149 0.000 1.113 44 E CA -0.259 56.097 56.400 -0.074 0.000 0.878 44 E CB 0.618 30.297 29.700 -0.035 0.000 1.070 44 E HN 0.164 nan 8.360 nan 0.000 0.399 45 R N 2.027 122.383 120.500 -0.240 0.000 2.885 45 R HA 0.481 4.822 4.340 0.001 0.000 0.260 45 R C -2.633 173.473 176.300 -0.324 0.000 1.107 45 R CA -2.723 53.162 56.100 -0.358 0.000 0.978 45 R CB -0.720 29.274 30.300 -0.510 0.000 1.227 45 R HN 0.220 nan 8.270 nan 0.000 0.473 46 P HA -0.131 nan 4.420 nan 0.000 0.267 46 P C -0.644 176.746 177.300 0.151 0.000 1.158 46 P CA 1.127 64.101 63.100 -0.210 0.000 0.756 46 P CB 0.289 31.657 31.700 -0.555 0.000 0.766 47 K N 1.570 122.104 120.400 0.223 0.000 2.578 47 K HA 0.679 5.000 4.320 0.001 0.000 0.269 47 K C -1.272 175.415 176.600 0.145 0.000 0.941 47 K CA -1.000 55.456 56.287 0.281 0.000 0.847 47 K CB 1.762 34.430 32.500 0.279 0.000 1.397 47 K HN 0.322 nan 8.250 nan 0.000 0.422 48 M N 0.844 120.497 119.600 0.089 0.000 2.819 48 M HA 0.244 4.724 4.480 0.001 0.000 0.300 48 M C -0.651 175.648 176.300 -0.001 0.000 1.237 48 M CA -0.395 54.931 55.300 0.044 0.000 0.813 48 M CB 2.355 34.980 32.600 0.041 0.000 1.755 48 M HN 0.796 nan 8.290 nan 0.000 0.484 49 Q N -1.095 118.702 119.800 -0.006 0.000 2.189 49 Q HA 0.202 4.542 4.340 0.001 0.000 0.223 49 Q C 0.946 176.930 176.000 -0.027 0.000 0.828 49 Q CA 0.179 55.969 55.803 -0.020 0.000 0.967 49 Q CB 0.724 29.456 28.738 -0.010 0.000 1.139 49 Q HN 0.812 nan 8.270 nan 0.000 0.497 50 T N 0.735 115.274 114.554 -0.025 0.000 2.929 50 T HA 0.073 4.423 4.350 0.001 0.000 0.271 50 T C 0.337 175.014 174.700 -0.038 0.000 1.085 50 T CA 1.103 63.187 62.100 -0.027 0.000 1.125 50 T CB -0.076 68.778 68.868 -0.023 0.000 0.874 50 T HN 0.286 nan 8.240 nan 0.000 0.494 51 L N -2.812 118.380 121.223 -0.053 0.000 3.079 51 L HA 0.462 4.803 4.340 0.001 0.000 0.278 51 L C -0.783 176.017 176.870 -0.116 0.000 1.026 51 L CA -0.794 53.998 54.840 -0.079 0.000 0.963 51 L CB 1.056 43.069 42.059 -0.076 0.000 1.526 51 L HN -0.446 nan 8.230 nan 0.000 0.397 52 E N 0.631 120.715 120.200 -0.194 0.000 2.382 52 E HA 0.116 4.466 4.350 0.001 0.000 0.190 52 E C 1.493 177.881 176.600 -0.354 0.000 1.125 52 E CA 0.724 56.932 56.400 -0.320 0.000 0.929 52 E CB -0.039 29.349 29.700 -0.520 0.000 1.053 52 E HN 0.905 nan 8.360 nan 0.000 0.475 53 G N 1.126 109.823 108.800 -0.172 0.000 2.564 53 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 53 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 53 G C 1.407 176.322 174.900 0.024 0.000 1.120 53 G CA 0.101 45.152 45.100 -0.081 0.000 0.752 53 G HN 0.342 nan 8.290 nan 0.000 0.558 54 L N -0.514 120.761 121.223 0.088 0.000 2.633 54 L HA 0.253 4.594 4.340 0.001 0.000 0.235 54 L C 1.979 179.109 176.870 0.433 0.000 1.163 54 L CA 0.218 55.186 54.840 0.213 0.000 0.859 54 L CB -0.209 41.995 42.059 0.242 0.000 0.973 54 L HN 0.309 nan 8.230 nan 0.000 0.451 55 F N -0.597 119.437 119.950 0.140 0.000 2.583 55 F HA -0.205 4.323 4.527 0.000 0.000 0.297 55 F C 1.777 177.704 175.800 0.211 0.000 1.131 55 F CA 0.292 58.422 58.000 0.217 0.000 1.467 55 F CB 0.115 39.190 39.000 0.125 0.000 1.097 55 F HN 0.337 nan 8.300 nan 0.000 0.586 56 D N -0.451 120.065 120.400 0.194 0.000 2.995 56 D HA -0.005 4.636 4.640 0.001 0.000 0.289 56 D C 0.286 176.237 176.300 -0.581 0.000 1.116 56 D CA 1.071 55.024 54.000 -0.078 0.000 0.994 56 D CB 0.159 40.932 40.800 -0.046 0.000 1.209 56 D HN 0.357 nan 8.370 nan 0.000 0.458 57 D N -1.024 119.031 120.400 -0.574 0.000 3.091 57 D HA 0.135 4.776 4.640 0.001 0.000 0.306 57 D C -2.167 173.820 176.300 -0.521 0.000 1.660 57 D CA -0.441 52.977 54.000 -0.970 0.000 0.795 57 D CB -0.007 40.383 40.800 -0.684 0.000 1.331 57 D HN 0.019 nan 8.370 nan 0.000 0.490 58 P HA -0.015 nan 4.420 nan 0.000 0.196 58 P C -0.266 176.989 177.300 -0.074 0.000 1.105 58 P CA 0.527 63.563 63.100 -0.107 0.000 0.866 58 P CB 0.185 31.890 31.700 0.008 0.000 0.706 59 N N -1.100 117.621 118.700 0.035 0.000 2.419 59 N HA 0.313 5.053 4.740 0.001 0.000 0.264 59 N C 0.729 176.329 175.510 0.149 0.000 1.031 59 N CA -0.257 52.849 53.050 0.093 0.000 0.951 59 N CB 0.988 39.558 38.487 0.138 0.000 1.101 59 N HN 0.024 nan 8.380 nan 0.000 0.488 60 A N 3.504 126.406 122.820 0.136 0.000 1.832 60 A HA -0.205 4.115 4.320 0.001 0.000 0.214 60 A C 1.784 179.465 177.584 0.162 0.000 1.200 60 A CA 1.582 53.719 52.037 0.167 0.000 0.610 60 A CB -0.591 18.467 19.000 0.096 0.000 0.842 60 A HN 0.871 nan 8.150 nan 0.000 0.444 61 E N -0.148 120.121 120.200 0.116 0.000 2.204 61 E HA -0.101 4.249 4.350 0.001 0.000 0.195 61 E C 1.424 178.118 176.600 0.158 0.000 0.990 61 E CA 1.668 58.130 56.400 0.103 0.000 0.821 61 E CB -1.504 28.227 29.700 0.052 0.000 0.750 61 E HN 0.407 nan 8.360 nan 0.000 0.477 62 T N -0.274 114.409 114.554 0.214 0.000 3.025 62 T HA -0.097 4.253 4.350 0.001 0.000 0.270 62 T C 0.448 175.320 174.700 0.286 0.000 1.126 62 T CA 1.178 63.407 62.100 0.216 0.000 1.105 62 T CB -0.256 68.747 68.868 0.224 0.000 0.884 62 T HN 0.331 nan 8.240 nan 0.000 0.522 63 W N 1.101 122.438 121.300 0.062 0.000 2.601 63 W HA 0.427 5.087 4.660 0.001 0.000 0.292 63 W C 2.694 179.209 176.519 -0.006 0.000 1.153 63 W CA -0.103 57.274 57.345 0.054 0.000 1.448 63 W CB -1.157 28.371 29.460 0.114 0.000 1.113 63 W HN 0.149 nan 8.180 nan 0.000 0.548 64 A N 0.388 123.351 122.820 0.240 0.000 1.903 64 A HA -0.287 4.033 4.320 0.001 0.000 0.219 64 A C 1.971 179.580 177.584 0.041 0.000 1.191 64 A CA 2.684 54.778 52.037 0.094 0.000 0.638 64 A CB -0.903 18.124 19.000 0.046 0.000 0.823 64 A HN 0.268 nan 8.150 nan 0.000 0.451 65 M N -1.378 118.241 119.600 0.032 0.000 2.099 65 M HA -0.117 4.363 4.480 0.001 0.000 0.262 65 M C 2.233 178.516 176.300 -0.027 0.000 1.067 65 M CA 1.978 57.268 55.300 -0.017 0.000 1.124 65 M CB -0.436 32.146 32.600 -0.029 0.000 1.353 65 M HN 0.349 nan 8.290 nan 0.000 0.410 66 K N 1.176 121.560 120.400 -0.027 0.000 2.218 66 K HA -0.165 4.156 4.320 0.001 0.000 0.205 66 K C 1.385 177.938 176.600 -0.078 0.000 1.046 66 K CA 1.632 57.873 56.287 -0.076 0.000 0.933 66 K CB -0.049 32.361 32.500 -0.150 0.000 0.728 66 K HN 0.465 nan 8.250 nan 0.000 0.454 67 E N -0.496 119.676 120.200 -0.046 0.000 2.030 67 E HA -0.079 4.271 4.350 0.001 0.000 0.189 67 E C 1.766 178.359 176.600 -0.013 0.000 0.974 67 E CA 0.752 57.132 56.400 -0.033 0.000 0.807 67 E CB -0.246 29.453 29.700 -0.001 0.000 0.771 67 E HN 0.101 nan 8.360 nan 0.000 0.451 68 L N 1.558 122.780 121.223 -0.002 0.000 2.261 68 L HA -0.137 4.203 4.340 0.001 0.000 0.216 68 L C 2.026 178.899 176.870 0.005 0.000 1.114 68 L CA 1.177 56.024 54.840 0.013 0.000 0.777 68 L CB -0.255 41.797 42.059 -0.012 0.000 0.910 68 L HN 0.164 nan 8.230 nan 0.000 0.440 69 L N -1.529 119.682 121.223 -0.020 0.000 2.217 69 L HA -0.068 4.272 4.340 0.001 0.000 0.211 69 L C 0.772 177.635 176.870 -0.011 0.000 1.107 69 L CA 0.465 55.290 54.840 -0.024 0.000 0.783 69 L CB -0.129 41.906 42.059 -0.041 0.000 0.919 69 L HN 0.245 nan 8.230 nan 0.000 0.442 70 T N -1.325 113.221 114.554 -0.013 0.000 2.847 70 T HA 0.296 4.646 4.350 0.001 0.000 0.279 70 T C 0.637 175.341 174.700 0.008 0.000 0.984 70 T CA -0.066 62.027 62.100 -0.011 0.000 0.988 70 T CB 1.321 70.174 68.868 -0.025 0.000 1.040 70 T HN 0.246 nan 8.240 nan 0.000 0.528 71 G N 0.060 108.863 108.800 0.005 0.000 3.882 71 G HA2 0.202 4.162 3.960 0.001 0.000 0.283 71 G HA3 0.202 4.162 3.960 0.001 0.000 0.283 71 G C 0.844 175.747 174.900 0.006 0.000 1.283 71 G CA -0.446 44.661 45.100 0.012 0.000 1.402 71 G HN 0.552 nan 8.290 nan 0.000 0.618 72 R N -0.713 119.792 120.500 0.009 0.000 2.167 72 R HA 0.276 4.617 4.340 0.001 0.000 0.201 72 R C 0.707 177.013 176.300 0.010 0.000 1.024 72 R CA -0.144 55.959 56.100 0.004 0.000 1.053 72 R CB 0.151 30.451 30.300 -0.001 0.000 0.987 72 R HN 0.277 nan 8.270 nan 0.000 0.493 73 L N 0.950 122.190 121.223 0.029 0.000 2.479 73 L HA 0.261 4.601 4.340 0.001 0.000 0.248 73 L C -0.194 176.703 176.870 0.044 0.000 1.205 73 L CA -0.501 54.366 54.840 0.046 0.000 0.817 73 L CB 0.941 43.048 42.059 0.079 0.000 1.162 73 L HN -0.185 nan 8.230 nan 0.000 0.486 74 V N 1.004 120.944 119.914 0.043 0.000 2.610 74 V HA 0.331 4.451 4.120 0.001 0.000 0.298 74 V C -0.911 175.191 176.094 0.014 0.000 1.067 74 V CA -0.531 61.742 62.300 -0.044 0.000 0.894 74 V CB 1.375 33.153 31.823 -0.076 0.000 1.015 74 V HN 0.517 nan 8.190 nan 0.000 0.432 75 F N 2.095 122.043 119.950 -0.002 0.000 2.495 75 F HA 1.054 5.582 4.527 0.001 0.000 0.327 75 F C 0.269 176.072 175.800 0.006 0.000 1.103 75 F CA -0.755 57.246 58.000 0.002 0.000 0.949 75 F CB 2.017 41.020 39.000 0.005 0.000 1.142 75 F HN 0.664 nan 8.300 nan 0.000 0.457 76 G N 1.897 110.773 108.800 0.127 0.000 2.687 76 G HA2 0.298 4.258 3.960 0.001 0.000 0.291 76 G HA3 0.298 4.258 3.960 0.001 0.000 0.291 76 G C -0.578 174.385 174.900 0.106 0.000 1.420 76 G CA -0.609 44.528 45.100 0.061 0.000 0.796 76 G HN 0.586 nan 8.290 nan 0.000 0.485 77 E N -0.488 119.756 120.200 0.073 0.000 2.112 77 E HA 0.000 4.350 4.350 0.001 0.000 0.190 77 E C -0.104 176.521 176.600 0.042 0.000 0.979 77 E CA 0.730 57.168 56.400 0.064 0.000 0.814 77 E CB 0.202 29.934 29.700 0.053 0.000 0.762 77 E HN 0.353 nan 8.360 nan 0.000 0.460 78 N N 0.246 118.962 118.700 0.028 0.000 2.751 78 N HA 0.075 4.816 4.740 0.001 0.000 0.238 78 N C -0.122 175.392 175.510 0.007 0.000 1.351 78 N CA -0.048 53.012 53.050 0.018 0.000 0.751 78 N CB 1.147 39.642 38.487 0.014 0.000 1.342 78 N HN -0.021 nan 8.380 nan 0.000 0.540 79 L N 0.214 121.441 121.223 0.007 0.000 2.262 79 L HA 0.379 4.719 4.340 0.001 0.000 0.197 79 L C 0.364 177.232 176.870 -0.003 0.000 1.073 79 L CA 1.061 55.898 54.840 -0.006 0.000 0.800 79 L CB 0.337 42.390 42.059 -0.009 0.000 0.987 79 L HN 0.134 nan 8.230 nan 0.000 0.470 80 V N 0.015 119.931 119.914 0.004 0.000 2.588 80 V HA 0.384 4.505 4.120 0.001 0.000 0.304 80 V C -2.233 173.865 176.094 0.007 0.000 1.042 80 V CA -1.641 60.661 62.300 0.003 0.000 0.877 80 V CB 1.479 33.303 31.823 0.001 0.000 0.996 80 V HN 0.080 nan 8.190 nan 0.000 0.425 81 P HA 0.018 nan 4.420 nan 0.000 0.255 81 P C 1.070 178.376 177.300 0.011 0.000 1.173 81 P CA 0.182 63.286 63.100 0.008 0.000 0.780 81 P CB 0.440 32.143 31.700 0.006 0.000 0.758 82 E N 3.154 123.362 120.200 0.013 0.000 2.240 82 E HA -0.370 3.980 4.350 0.001 0.000 0.236 82 E C 0.768 177.379 176.600 0.019 0.000 1.085 82 E CA 2.180 58.590 56.400 0.017 0.000 0.979 82 E CB -0.957 28.752 29.700 0.016 0.000 0.845 82 E HN 0.455 nan 8.360 nan 0.000 0.483 83 D N 0.338 120.748 120.400 0.017 0.000 2.120 83 D HA -0.054 4.586 4.640 0.001 0.000 0.202 83 D C 2.136 178.448 176.300 0.019 0.000 0.972 83 D CA 1.014 55.026 54.000 0.019 0.000 0.837 83 D CB -0.270 40.539 40.800 0.016 0.000 0.989 83 D HN 0.049 nan 8.370 nan 0.000 0.469 84 R N 0.966 121.474 120.500 0.013 0.000 2.341 84 R HA -0.019 4.321 4.340 0.001 0.000 0.213 84 R C 2.042 178.345 176.300 0.006 0.000 1.082 84 R CA 0.250 56.356 56.100 0.010 0.000 1.017 84 R CB -0.662 29.642 30.300 0.006 0.000 0.860 84 R HN 0.209 nan 8.270 nan 0.000 0.473 85 L N 0.277 121.505 121.223 0.008 0.000 1.993 85 L HA -0.191 4.149 4.340 0.001 0.000 0.206 85 L C 2.320 179.180 176.870 -0.017 0.000 1.074 85 L CA 1.678 56.515 54.840 -0.005 0.000 0.746 85 L CB -0.463 41.599 42.059 0.006 0.000 0.896 85 L HN 0.355 nan 8.230 nan 0.000 0.435 86 Q N -0.061 119.758 119.800 0.032 0.000 2.234 86 Q HA -0.318 4.022 4.340 0.001 0.000 0.206 86 Q C 2.007 178.045 176.000 0.063 0.000 0.980 86 Q CA 2.041 57.902 55.803 0.097 0.000 0.869 86 Q CB -0.503 28.323 28.738 0.146 0.000 0.912 86 Q HN 0.556 nan 8.270 nan 0.000 0.436 87 K N 0.573 120.991 120.400 0.031 0.000 2.007 87 K HA -0.133 4.188 4.320 0.001 0.000 0.206 87 K C 2.080 178.683 176.600 0.004 0.000 1.047 87 K CA 1.140 57.443 56.287 0.025 0.000 0.937 87 K CB 0.133 32.645 32.500 0.020 0.000 0.718 87 K HN 0.083 nan 8.250 nan 0.000 0.438 88 E N 0.511 120.703 120.200 -0.014 0.000 2.150 88 E HA -0.156 4.194 4.350 0.001 0.000 0.193 88 E C 1.844 178.430 176.600 -0.024 0.000 0.985 88 E CA 0.905 57.297 56.400 -0.014 0.000 0.814 88 E CB -0.012 29.683 29.700 -0.010 0.000 0.752 88 E HN 0.265 nan 8.360 nan 0.000 0.466 89 M N 0.821 120.351 119.600 -0.116 0.000 2.200 89 M HA -0.115 4.365 4.480 0.001 0.000 0.265 89 M C 1.933 178.176 176.300 -0.095 0.000 1.066 89 M CA 1.503 56.675 55.300 -0.213 0.000 1.127 89 M CB -0.098 32.055 32.600 -0.744 0.000 1.379 89 M HN -0.012 nan 8.290 nan 0.000 0.420 90 E N -0.668 119.497 120.200 -0.059 0.000 2.150 90 E HA -0.231 4.119 4.350 0.001 0.000 0.193 90 E C 2.209 178.850 176.600 0.069 0.000 0.985 90 E CA 0.901 57.362 56.400 0.101 0.000 0.814 90 E CB -0.102 29.682 29.700 0.140 0.000 0.752 90 E HN 0.514 nan 8.360 nan 0.000 0.466 91 R N 0.197 120.717 120.500 0.034 0.000 2.092 91 R HA -0.059 4.282 4.340 0.001 0.000 0.231 91 R C 2.006 178.295 176.300 -0.019 0.000 1.119 91 R CA 1.336 57.442 56.100 0.011 0.000 0.970 91 R CB 0.013 30.315 30.300 0.002 0.000 0.864 91 R HN 0.269 nan 8.270 nan 0.000 0.440 92 I N -1.103 119.455 120.570 -0.020 0.000 3.462 92 I HA 0.006 4.176 4.170 0.001 0.000 0.290 92 I C -0.126 175.743 176.117 -0.414 0.000 1.236 92 I CA 0.044 61.237 61.300 -0.178 0.000 1.418 92 I CB 0.400 38.310 38.000 -0.150 0.000 1.102 92 I HN -0.012 nan 8.210 nan 0.000 0.441 93 Y N 3.656 123.947 120.300 -0.014 0.000 2.356 93 Y HA 0.393 4.943 4.550 0.001 0.000 0.334 93 Y C -2.220 173.702 175.900 0.036 0.000 0.958 93 Y CA -2.648 55.459 58.100 0.011 0.000 1.196 93 Y CB 0.783 39.247 38.460 0.007 0.000 1.137 93 Y HN -0.081 nan 8.280 nan 0.000 0.485 94 P HA 0.580 nan 4.420 nan 0.000 0.285 94 P C 0.331 177.697 177.300 0.109 0.000 1.269 94 P CA -0.272 62.874 63.100 0.078 0.000 0.844 94 P CB 2.572 34.287 31.700 0.024 0.000 1.094 95 G N -0.778 108.074 108.800 0.088 0.000 3.382 95 G HA2 -0.094 3.866 3.960 0.001 0.000 0.214 95 G HA3 -0.094 3.866 3.960 0.001 0.000 0.214 95 G C 0.188 175.129 174.900 0.068 0.000 1.025 95 G CA 0.398 45.550 45.100 0.086 0.000 0.869 95 G HN 0.710 nan 8.290 nan 0.000 0.458 96 E N 0.000 120.242 120.200 0.070 0.000 2.725 96 E HA 0.000 4.350 4.350 0.001 0.000 0.291 96 E CA 0.000 56.430 56.400 0.050 0.000 0.976 96 E CB 0.000 29.723 29.700 0.039 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440