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 1tr0_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.008 0.000 1.109 3 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 R N 3.277 123.783 120.500 0.010 0.000 2.401 4 R HA 0.512 4.852 4.340 0.000 0.000 0.299 4 R C -0.148 176.161 176.300 0.014 0.000 1.064 4 R CA 0.689 56.796 56.100 0.013 0.000 1.000 4 R CB 0.807 31.117 30.300 0.016 0.000 0.973 4 R HN 0.661 nan 8.270 nan 0.000 0.438 5 T N 2.717 117.279 114.554 0.014 0.000 2.781 5 T HA 0.373 4.723 4.350 0.000 0.000 0.305 5 T C -1.779 172.934 174.700 0.022 0.000 1.001 5 T CA -1.707 60.403 62.100 0.016 0.000 0.950 5 T CB 0.870 69.746 68.868 0.014 0.000 0.955 5 T HN 0.367 nan 8.240 nan 0.000 0.471 6 P HA 0.327 nan 4.420 nan 0.000 0.272 6 P C -0.620 176.709 177.300 0.049 0.000 1.223 6 P CA -0.671 62.456 63.100 0.045 0.000 0.784 6 P CB 0.775 32.510 31.700 0.058 0.000 0.923 7 K N 2.105 122.537 120.400 0.053 0.000 2.284 7 K HA 0.280 4.600 4.320 0.000 0.000 0.287 7 K C -0.131 176.590 176.600 0.202 0.000 1.081 7 K CA -0.178 56.149 56.287 0.066 0.000 0.910 7 K CB -0.594 31.844 32.500 -0.104 0.000 1.088 7 K HN 0.377 nan 8.250 nan 0.000 0.478 8 L N 3.688 125.000 121.223 0.148 0.000 2.439 8 L HA 0.243 4.583 4.340 0.000 0.000 0.269 8 L C -0.170 176.776 176.870 0.126 0.000 1.179 8 L CA -0.780 54.132 54.840 0.119 0.000 0.828 8 L CB 0.880 42.964 42.059 0.042 0.000 1.106 8 L HN 0.265 nan 8.230 nan 0.000 0.467 9 V N 2.357 122.292 119.914 0.036 0.000 2.417 9 V HA 0.320 4.440 4.120 0.000 0.000 0.291 9 V C -0.027 176.005 176.094 -0.103 0.000 1.024 9 V CA -0.676 61.544 62.300 -0.133 0.000 0.861 9 V CB 1.661 33.368 31.823 -0.192 0.000 0.985 9 V HN 0.576 nan 8.190 nan 0.000 0.436 10 K N 3.527 123.735 120.400 -0.321 0.000 2.206 10 K HA 0.388 4.708 4.320 0.000 0.000 0.264 10 K C -0.585 175.807 176.600 -0.346 0.000 0.967 10 K CA -0.349 55.702 56.287 -0.394 0.000 0.844 10 K CB 0.705 32.737 32.500 -0.779 0.000 1.099 10 K HN 0.791 nan 8.250 nan 0.000 0.441 11 H N 3.245 122.225 119.070 -0.151 0.000 2.685 11 H HA 0.365 4.921 4.556 0.000 0.000 0.307 11 H C -1.089 174.269 175.328 0.051 0.000 1.017 11 H CA -0.484 55.553 56.048 -0.017 0.000 1.237 11 H CB 0.868 30.700 29.762 0.117 0.000 1.409 11 H HN 0.570 nan 8.280 nan 0.000 0.488 12 T N 6.508 120.974 114.554 -0.145 0.000 2.771 12 T HA 0.243 4.593 4.350 0.000 0.000 0.281 12 T C -0.440 174.205 174.700 -0.091 0.000 0.982 12 T CA -0.617 61.458 62.100 -0.041 0.000 0.978 12 T CB 1.037 69.985 68.868 0.133 0.000 0.930 12 T HN 0.436 nan 8.240 nan 0.000 0.447 13 L N 5.418 126.672 121.223 0.053 0.000 2.325 13 L HA 0.640 4.980 4.340 0.000 0.000 0.281 13 L C -1.405 175.648 176.870 0.306 0.000 1.004 13 L CA -0.536 54.411 54.840 0.179 0.000 0.823 13 L CB 0.762 43.035 42.059 0.357 0.000 1.236 13 L HN 0.567 nan 8.230 nan 0.000 0.415 14 L N 4.692 125.998 121.223 0.138 0.000 2.317 14 L HA 0.738 5.078 4.340 0.000 0.000 0.281 14 L C 0.118 177.169 176.870 0.303 0.000 1.024 14 L CA -0.531 54.379 54.840 0.117 0.000 0.810 14 L CB 1.867 43.725 42.059 -0.336 0.000 1.240 14 L HN 0.762 nan 8.230 nan 0.000 0.427 15 T N 0.066 114.882 114.554 0.437 0.000 2.916 15 T HA 0.633 4.983 4.350 0.000 0.000 0.292 15 T C -0.679 174.093 174.700 0.120 0.000 1.064 15 T CA -0.958 61.276 62.100 0.225 0.000 1.011 15 T CB 2.681 71.459 68.868 -0.151 0.000 1.152 15 T HN 0.633 nan 8.240 nan 0.000 0.510 16 R N 0.825 121.222 120.500 -0.170 0.000 2.621 16 R HA 0.617 4.957 4.340 0.000 0.000 0.292 16 R C -1.523 174.537 176.300 -0.401 0.000 0.969 16 R CA -0.873 55.099 56.100 -0.213 0.000 0.887 16 R CB 1.276 31.461 30.300 -0.193 0.000 1.180 16 R HN 0.633 nan 8.270 nan 0.000 0.450 17 F N 2.542 122.445 119.950 -0.077 0.000 2.385 17 F HA 0.365 4.892 4.527 0.000 0.000 0.336 17 F C 0.756 176.506 175.800 -0.084 0.000 1.100 17 F CA -0.455 57.476 58.000 -0.116 0.000 1.116 17 F CB 1.173 40.104 39.000 -0.115 0.000 1.166 17 F HN 0.253 nan 8.300 nan 0.000 0.511 18 K N 2.026 122.465 120.400 0.064 0.000 2.527 18 K HA -0.086 4.234 4.320 0.000 0.000 0.278 18 K C 0.422 177.053 176.600 0.052 0.000 0.981 18 K CA 0.037 56.339 56.287 0.024 0.000 1.009 18 K CB 0.380 32.878 32.500 -0.004 0.000 0.895 18 K HN 0.575 nan 8.250 nan 0.000 0.493 19 D N 2.356 122.773 120.400 0.029 0.000 2.158 19 D HA -0.204 4.436 4.640 0.000 0.000 0.197 19 D C 1.653 177.971 176.300 0.030 0.000 0.995 19 D CA 1.393 55.413 54.000 0.033 0.000 0.846 19 D CB 0.125 40.936 40.800 0.018 0.000 0.941 19 D HN 0.654 nan 8.370 nan 0.000 0.456 20 E N 0.615 120.828 120.200 0.021 0.000 2.427 20 E HA -0.114 4.236 4.350 0.000 0.000 0.196 20 E C 0.710 177.322 176.600 0.019 0.000 1.028 20 E CA 0.173 56.583 56.400 0.017 0.000 0.864 20 E CB 0.053 29.758 29.700 0.009 0.000 0.813 20 E HN 0.186 nan 8.360 nan 0.000 0.514 21 I N 3.774 124.361 120.570 0.028 0.000 2.556 21 I HA 0.012 4.183 4.170 0.000 0.000 0.284 21 I C 1.069 177.184 176.117 -0.005 0.000 1.114 21 I CA 0.058 61.370 61.300 0.020 0.000 1.418 21 I CB 0.648 38.670 38.000 0.038 0.000 1.394 21 I HN 0.007 nan 8.210 nan 0.000 0.552 22 T N 3.277 117.825 114.554 -0.011 0.000 2.874 22 T HA 0.287 4.637 4.350 0.000 0.000 0.281 22 T C 1.235 175.912 174.700 -0.039 0.000 0.994 22 T CA -0.665 61.426 62.100 -0.014 0.000 1.015 22 T CB 1.528 70.392 68.868 -0.006 0.000 1.028 22 T HN 0.717 nan 8.240 nan 0.000 0.523 23 R N 0.625 121.114 120.500 -0.018 0.000 2.091 23 R HA -0.131 4.209 4.340 0.000 0.000 0.238 23 R C 2.045 178.334 176.300 -0.019 0.000 1.136 23 R CA 1.807 57.900 56.100 -0.012 0.000 0.959 23 R CB -0.350 29.963 30.300 0.021 0.000 0.856 23 R HN 0.848 nan 8.270 nan 0.000 0.437 24 E N 0.320 120.511 120.200 -0.015 0.000 2.077 24 E HA -0.217 4.133 4.350 0.000 0.000 0.193 24 E C 2.191 178.764 176.600 -0.046 0.000 0.989 24 E CA 1.425 57.812 56.400 -0.021 0.000 0.800 24 E CB -0.005 29.683 29.700 -0.019 0.000 0.746 24 E HN 0.563 nan 8.360 nan 0.000 0.452 25 Q N 0.246 120.019 119.800 -0.044 0.000 2.084 25 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 25 Q C 2.300 178.298 176.000 -0.004 0.000 0.978 25 Q CA 1.060 56.837 55.803 -0.044 0.000 0.844 25 Q CB -0.070 28.687 28.738 0.031 0.000 0.898 25 Q HN 0.316 nan 8.270 nan 0.000 0.426 26 I N 0.946 121.474 120.570 -0.071 0.000 2.179 26 I HA -0.273 3.897 4.170 0.000 0.000 0.242 26 I C 1.623 177.729 176.117 -0.018 0.000 1.088 26 I CA 1.029 62.232 61.300 -0.162 0.000 1.357 26 I CB -0.256 37.451 38.000 -0.488 0.000 1.051 26 I HN 0.125 nan 8.210 nan 0.000 0.409 27 D N 0.872 121.263 120.400 -0.016 0.000 2.123 27 D HA -0.168 4.472 4.640 0.000 0.000 0.196 27 D C 1.941 178.244 176.300 0.005 0.000 0.992 27 D CA 1.164 55.174 54.000 0.016 0.000 0.833 27 D CB -0.469 40.350 40.800 0.032 0.000 0.954 27 D HN 0.269 nan 8.370 nan 0.000 0.455 28 N N -0.097 118.576 118.700 -0.044 0.000 2.084 28 N HA -0.148 4.592 4.740 0.000 0.000 0.190 28 N C 1.946 177.406 175.510 -0.084 0.000 1.030 28 N CA 0.756 53.743 53.050 -0.105 0.000 0.849 28 N CB -0.661 37.694 38.487 -0.220 0.000 1.012 28 N HN 0.393 nan 8.380 nan 0.000 0.423 29 Y N 1.210 121.554 120.300 0.074 0.000 2.207 29 Y HA -0.057 4.493 4.550 0.000 0.000 0.287 29 Y C 2.318 178.281 175.900 0.105 0.000 1.156 29 Y CA 0.609 58.805 58.100 0.161 0.000 1.182 29 Y CB -0.148 38.500 38.460 0.313 0.000 0.979 29 Y HN 0.025 nan 8.280 nan 0.000 0.521 30 I N -0.107 120.574 120.570 0.185 0.000 2.315 30 I HA -0.308 3.862 4.170 0.000 0.000 0.248 30 I C 1.735 177.857 176.117 0.007 0.000 1.117 30 I CA 0.910 62.236 61.300 0.043 0.000 1.404 30 I CB -0.380 37.501 38.000 -0.198 0.000 1.071 30 I HN 0.304 nan 8.210 nan 0.000 0.419 31 N N 0.955 119.668 118.700 0.022 0.000 2.120 31 N HA -0.174 4.566 4.740 0.000 0.000 0.188 31 N C 1.411 176.903 175.510 -0.031 0.000 1.024 31 N CA 1.355 54.413 53.050 0.013 0.000 0.852 31 N CB -0.414 38.083 38.487 0.016 0.000 1.003 31 N HN 0.316 nan 8.380 nan 0.000 0.424 32 D N -0.158 120.239 120.400 -0.006 0.000 2.144 32 D HA -0.139 4.502 4.640 0.000 0.000 0.199 32 D C 1.767 177.877 176.300 -0.317 0.000 0.984 32 D CA 0.643 54.624 54.000 -0.032 0.000 0.834 32 D CB -0.387 40.537 40.800 0.206 0.000 0.955 32 D HN 0.422 nan 8.370 nan 0.000 0.465 33 Y N 1.181 121.060 120.300 -0.702 0.000 2.133 33 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 33 Y C 2.390 177.698 175.900 -0.987 0.000 1.134 33 Y CA 1.260 58.624 58.100 -1.227 0.000 1.133 33 Y CB 0.098 37.959 38.460 -0.998 0.000 0.987 33 Y HN -0.058 nan 8.280 nan 0.000 0.502 34 T N 0.288 114.544 114.554 -0.496 0.000 2.759 34 T HA -0.253 4.098 4.350 0.000 0.000 0.269 34 T C 1.415 175.944 174.700 -0.284 0.000 1.042 34 T CA 1.638 63.494 62.100 -0.406 0.000 1.140 34 T CB -0.557 68.333 68.868 0.036 0.000 0.864 34 T HN 0.346 nan 8.240 nan 0.000 0.455 35 N N 0.870 119.444 118.700 -0.210 0.000 2.364 35 N HA -0.009 4.731 4.740 0.000 0.000 0.183 35 N C 1.579 176.998 175.510 -0.151 0.000 1.022 35 N CA 0.634 53.602 53.050 -0.137 0.000 0.883 35 N CB -0.501 37.929 38.487 -0.095 0.000 0.965 35 N HN 0.387 nan 8.380 nan 0.000 0.438 36 L N -0.198 120.886 121.223 -0.232 0.000 2.191 36 L HA -0.148 4.192 4.340 0.000 0.000 0.212 36 L C 2.140 178.961 176.870 -0.082 0.000 1.103 36 L CA 0.575 55.325 54.840 -0.149 0.000 0.769 36 L CB -0.436 41.537 42.059 -0.143 0.000 0.908 36 L HN 0.307 nan 8.230 nan 0.000 0.438 37 L N 0.004 121.147 121.223 -0.132 0.000 2.042 37 L HA -0.285 4.055 4.340 0.000 0.000 0.210 37 L C 2.223 179.071 176.870 -0.037 0.000 1.076 37 L CA 1.680 56.475 54.840 -0.074 0.000 0.749 37 L CB -0.343 41.680 42.059 -0.061 0.000 0.893 37 L HN 0.317 nan 8.230 nan 0.000 0.432 38 D N -0.469 119.907 120.400 -0.039 0.000 2.224 38 D HA -0.132 4.508 4.640 0.000 0.000 0.205 38 D C 2.108 178.401 176.300 -0.012 0.000 0.965 38 D CA 0.944 54.932 54.000 -0.021 0.000 0.852 38 D CB 0.155 40.942 40.800 -0.022 0.000 0.947 38 D HN 0.242 nan 8.370 nan 0.000 0.494 39 L N -0.377 120.837 121.223 -0.016 0.000 2.477 39 L HA 0.241 4.581 4.340 0.000 0.000 0.220 39 L C 0.385 177.265 176.870 0.015 0.000 1.106 39 L CA 0.190 55.026 54.840 -0.007 0.000 0.851 39 L CB 0.481 42.528 42.059 -0.021 0.000 0.994 39 L HN -0.026 nan 8.230 nan 0.000 0.462 40 I N 0.514 121.108 120.570 0.040 0.000 2.464 40 I HA 0.189 4.359 4.170 0.000 0.000 0.277 40 I C -1.730 174.441 176.117 0.090 0.000 1.040 40 I CA -1.540 59.816 61.300 0.093 0.000 1.153 40 I CB 1.654 39.774 38.000 0.199 0.000 1.274 40 I HN -0.204 nan 8.210 nan 0.000 0.469 41 P HA -0.164 nan 4.420 nan 0.000 0.219 41 P C 1.588 178.930 177.300 0.070 0.000 1.146 41 P CA 1.127 64.258 63.100 0.052 0.000 0.808 41 P CB 0.189 31.914 31.700 0.042 0.000 0.779 42 S N -1.901 113.877 115.700 0.129 0.000 2.474 42 S HA -0.051 4.420 4.470 0.000 0.000 0.235 42 S C 1.018 175.716 174.600 0.164 0.000 0.997 42 S CA 0.193 58.504 58.200 0.185 0.000 0.949 42 S CB -1.034 62.320 63.200 0.256 0.000 0.766 42 S HN 0.099 nan 8.310 nan 0.000 0.517 43 M N 1.917 121.553 119.600 0.060 0.000 2.227 43 M HA 0.189 4.669 4.480 0.000 0.000 0.349 43 M C 0.454 176.595 176.300 -0.265 0.000 1.443 43 M CA -0.266 54.828 55.300 -0.343 0.000 1.110 43 M CB 0.645 33.099 32.600 -0.243 0.000 1.773 43 M HN -0.072 nan 8.290 nan 0.000 0.463 44 K N 1.941 122.130 120.400 -0.350 0.000 2.166 44 K HA 0.157 4.477 4.320 0.000 0.000 0.201 44 K C 0.402 176.914 176.600 -0.147 0.000 1.052 44 K CA 0.674 56.849 56.287 -0.186 0.000 0.969 44 K CB 0.086 32.496 32.500 -0.149 0.000 0.761 44 K HN 0.805 nan 8.250 nan 0.000 0.459 45 S N -1.275 114.312 115.700 -0.188 0.000 2.615 45 S HA 0.649 5.119 4.470 0.000 0.000 0.269 45 S C -1.396 173.188 174.600 -0.028 0.000 1.161 45 S CA -1.016 57.131 58.200 -0.088 0.000 0.817 45 S CB 1.528 64.678 63.200 -0.083 0.000 1.131 45 S HN 0.062 nan 8.310 nan 0.000 0.467 46 F N 1.422 121.291 119.950 -0.134 0.000 2.607 46 F HA 0.643 5.170 4.527 0.000 0.000 0.322 46 F C -1.460 174.323 175.800 -0.029 0.000 1.176 46 F CA -0.334 57.602 58.000 -0.107 0.000 0.977 46 F CB 1.479 40.412 39.000 -0.112 0.000 1.242 46 F HN 0.771 nan 8.300 nan 0.000 0.465 47 N N 5.800 124.110 118.700 -0.650 0.000 2.284 47 N HA 0.432 5.172 4.740 0.000 0.000 0.289 47 N C -1.876 173.257 175.510 -0.629 0.000 1.179 47 N CA -0.404 52.327 53.050 -0.531 0.000 0.774 47 N CB 2.793 41.095 38.487 -0.308 0.000 1.548 47 N HN 0.760 nan 8.380 nan 0.000 0.473 48 W N 0.006 120.960 121.300 -0.577 0.000 3.075 48 W HA 0.785 5.445 4.660 0.000 0.000 0.334 48 W C -1.112 175.201 176.519 -0.345 0.000 1.243 48 W CA -0.912 56.131 57.345 -0.503 0.000 1.170 48 W CB 0.903 30.105 29.460 -0.431 0.000 1.452 48 W HN 0.602 nan 8.180 nan 0.000 0.572 49 G N 0.578 109.177 108.800 -0.334 0.000 2.554 49 G HA2 0.595 4.555 3.960 0.000 0.000 0.306 49 G HA3 0.595 4.555 3.960 0.000 0.000 0.306 49 G C -1.430 173.330 174.900 -0.234 0.000 1.320 49 G CA -0.303 44.517 45.100 -0.467 0.000 0.800 49 G HN 0.806 nan 8.290 nan 0.000 0.481 50 T N -1.872 112.529 114.554 -0.255 0.000 2.908 50 T HA 0.536 4.886 4.350 0.000 0.000 0.290 50 T C -0.564 174.067 174.700 -0.114 0.000 1.034 50 T CA -0.452 61.517 62.100 -0.218 0.000 1.010 50 T CB 1.960 70.691 68.868 -0.229 0.000 1.068 50 T HN 0.605 nan 8.240 nan 0.000 0.481 51 D N 1.164 121.536 120.400 -0.045 0.000 2.662 51 D HA -0.079 4.561 4.640 0.000 0.000 0.233 51 D C 0.853 177.141 176.300 -0.020 0.000 1.129 51 D CA 0.157 54.152 54.000 -0.008 0.000 0.851 51 D CB 0.138 40.964 40.800 0.043 0.000 1.152 51 D HN 0.584 nan 8.370 nan 0.000 0.507 52 L N 3.408 124.613 121.223 -0.030 0.000 2.478 52 L HA 0.124 4.464 4.340 0.000 0.000 0.223 52 L C 1.990 178.852 176.870 -0.014 0.000 1.140 52 L CA 0.516 55.336 54.840 -0.032 0.000 0.842 52 L CB -0.402 41.631 42.059 -0.043 0.000 0.953 52 L HN 0.827 nan 8.230 nan 0.000 0.452 53 G N -0.235 108.564 108.800 -0.001 0.000 2.147 53 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 53 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 53 G C 0.677 175.578 174.900 0.002 0.000 1.005 53 G CA 0.544 45.648 45.100 0.006 0.000 0.713 53 G HN 0.352 nan 8.290 nan 0.000 0.515 54 M N -0.326 119.272 119.600 -0.003 0.000 2.441 54 M HA 0.240 4.720 4.480 0.000 0.000 0.244 54 M C 0.849 177.148 176.300 -0.001 0.000 1.122 54 M CA 0.464 55.761 55.300 -0.005 0.000 1.041 54 M CB 0.237 32.830 32.600 -0.011 0.000 1.438 54 M HN 0.163 nan 8.290 nan 0.000 0.484 55 E N 0.434 120.636 120.200 0.003 0.000 2.239 55 E HA 0.266 4.616 4.350 0.000 0.000 0.261 55 E C -0.462 176.144 176.600 0.009 0.000 1.016 55 E CA -0.315 56.088 56.400 0.005 0.000 0.882 55 E CB 1.174 30.879 29.700 0.008 0.000 1.190 55 E HN -0.097 nan 8.360 nan 0.000 0.415 56 S N -0.022 115.684 115.700 0.009 0.000 2.558 56 S HA 0.037 4.507 4.470 0.000 0.000 0.291 56 S C 1.172 175.782 174.600 0.016 0.000 1.306 56 S CA 0.387 58.594 58.200 0.011 0.000 1.056 56 S CB 0.494 63.700 63.200 0.010 0.000 0.836 56 S HN 0.557 nan 8.310 nan 0.000 0.504 57 A N 3.961 126.791 122.820 0.016 0.000 1.972 57 A HA -0.108 4.212 4.320 0.000 0.000 0.219 57 A C 2.084 179.682 177.584 0.024 0.000 1.169 57 A CA 1.572 53.621 52.037 0.020 0.000 0.635 57 A CB -0.506 18.504 19.000 0.017 0.000 0.810 57 A HN 0.959 nan 8.150 nan 0.000 0.446 58 E N 0.627 120.840 120.200 0.022 0.000 2.285 58 E HA -0.093 4.257 4.350 0.000 0.000 0.194 58 E C 1.740 178.361 176.600 0.035 0.000 0.997 58 E CA 0.811 57.225 56.400 0.025 0.000 0.845 58 E CB -0.600 29.112 29.700 0.020 0.000 0.782 58 E HN 0.620 nan 8.360 nan 0.000 0.491 59 L N 2.149 123.393 121.223 0.035 0.000 2.275 59 L HA -0.115 4.225 4.340 0.000 0.000 0.215 59 L C 2.235 179.141 176.870 0.061 0.000 1.119 59 L CA 1.326 56.189 54.840 0.039 0.000 0.790 59 L CB -0.660 41.415 42.059 0.026 0.000 0.919 59 L HN 0.246 nan 8.230 nan 0.000 0.443 60 N N 0.054 118.799 118.700 0.075 0.000 2.467 60 N HA -0.148 4.592 4.740 0.000 0.000 0.184 60 N C 0.172 175.802 175.510 0.200 0.000 1.106 60 N CA 0.083 53.207 53.050 0.124 0.000 0.892 60 N CB 0.045 38.601 38.487 0.115 0.000 0.969 60 N HN 0.105 nan 8.380 nan 0.000 0.454 61 R N -0.214 120.364 120.500 0.130 0.000 3.525 61 R HA -0.165 4.175 4.340 0.000 0.000 0.276 61 R C 1.109 177.404 176.300 -0.009 0.000 1.116 61 R CA 0.897 57.064 56.100 0.111 0.000 0.745 61 R CB -2.703 27.721 30.300 0.206 0.000 1.185 61 R HN 0.645 nan 8.270 nan 0.000 0.454 62 G N -1.738 107.047 108.800 -0.025 0.000 2.205 62 G HA2 -0.401 3.559 3.960 0.000 0.000 0.261 62 G HA3 -0.401 3.559 3.960 0.000 0.000 0.261 62 G C 0.056 174.853 174.900 -0.172 0.000 0.980 62 G CA 0.526 45.551 45.100 -0.125 0.000 0.632 62 G HN 0.428 nan 8.290 nan 0.000 0.533 63 Y N 1.502 121.830 120.300 0.047 0.000 2.402 63 Y HA 0.390 4.940 4.550 0.000 0.000 0.333 63 Y C 2.061 178.026 175.900 0.108 0.000 1.076 63 Y CA 0.723 58.864 58.100 0.069 0.000 1.299 63 Y CB 1.253 39.750 38.460 0.062 0.000 1.197 63 Y HN 0.209 nan 8.280 nan 0.000 0.517 64 T N -1.845 112.899 114.554 0.317 0.000 3.023 64 T HA 0.151 4.501 4.350 0.000 0.000 0.249 64 T C -0.014 174.909 174.700 0.372 0.000 1.050 64 T CA 0.340 62.654 62.100 0.357 0.000 1.088 64 T CB -0.052 69.100 68.868 0.472 0.000 0.946 64 T HN 0.487 nan 8.240 nan 0.000 0.480 65 H N 0.832 120.034 119.070 0.220 0.000 2.572 65 H HA 0.815 5.371 4.556 0.000 0.000 0.359 65 H C -0.724 174.599 175.328 -0.009 0.000 1.134 65 H CA -0.603 55.526 56.048 0.135 0.000 1.187 65 H CB 1.796 31.772 29.762 0.358 0.000 1.597 65 H HN 0.456 nan 8.280 nan 0.000 0.524 66 A N 3.018 125.728 122.820 -0.183 0.000 2.371 66 A HA 0.691 5.011 4.320 0.000 0.000 0.311 66 A C -1.534 175.787 177.584 -0.437 0.000 1.068 66 A CA -0.599 51.338 52.037 -0.166 0.000 0.744 66 A CB 0.536 19.486 19.000 -0.084 0.000 1.239 66 A HN 0.517 nan 8.150 nan 0.000 0.435 67 F N 0.956 121.012 119.950 0.177 0.000 2.499 67 F HA 0.418 4.945 4.527 0.000 0.000 0.333 67 F C 0.282 176.071 175.800 -0.019 0.000 1.138 67 F CA -0.136 57.910 58.000 0.078 0.000 0.945 67 F CB 2.261 41.441 39.000 0.300 0.000 1.181 67 F HN 0.572 nan 8.300 nan 0.000 0.435 68 E N 2.232 122.383 120.200 -0.082 0.000 2.129 68 E HA 0.473 4.823 4.350 0.000 0.000 0.268 68 E C -1.024 175.556 176.600 -0.034 0.000 0.900 68 E CA -0.635 55.732 56.400 -0.056 0.000 0.755 68 E CB 1.863 31.495 29.700 -0.115 0.000 1.117 68 E HN 0.417 nan 8.360 nan 0.000 0.410 69 S N 1.839 117.603 115.700 0.106 0.000 2.454 69 S HA 0.438 4.908 4.470 0.000 0.000 0.306 69 S C -0.324 174.155 174.600 -0.202 0.000 1.100 69 S CA -0.691 57.514 58.200 0.008 0.000 1.087 69 S CB 1.740 64.986 63.200 0.077 0.000 1.019 69 S HN 0.323 nan 8.310 nan 0.000 0.480 70 T N 3.535 117.817 114.554 -0.453 0.000 2.797 70 T HA 0.666 5.016 4.350 0.000 0.000 0.279 70 T C -0.876 173.354 174.700 -0.783 0.000 0.991 70 T CA -0.268 61.593 62.100 -0.398 0.000 0.979 70 T CB 0.280 69.018 68.868 -0.217 0.000 0.943 70 T HN 0.373 nan 8.240 nan 0.000 0.444 71 F N 0.382 120.264 119.950 -0.113 0.000 2.598 71 F HA 0.454 4.981 4.527 0.000 0.000 0.327 71 F C 1.491 177.263 175.800 -0.048 0.000 1.057 71 F CA -1.080 56.866 58.000 -0.090 0.000 0.957 71 F CB 1.486 40.411 39.000 -0.124 0.000 1.278 71 F HN 0.543 nan 8.300 nan 0.000 0.484 72 E N -0.041 120.251 120.200 0.154 0.000 2.447 72 E HA 0.114 4.464 4.350 0.000 0.000 0.195 72 E C -0.273 176.412 176.600 0.142 0.000 1.028 72 E CA 0.308 56.776 56.400 0.113 0.000 0.876 72 E CB 0.456 30.204 29.700 0.080 0.000 0.885 72 E HN 0.547 nan 8.360 nan 0.000 0.500 73 S N -1.555 114.229 115.700 0.140 0.000 2.611 73 S HA 0.272 4.742 4.470 0.000 0.000 0.268 73 S C 0.149 174.755 174.600 0.010 0.000 1.156 73 S CA -0.953 57.322 58.200 0.124 0.000 0.817 73 S CB 1.543 64.808 63.200 0.107 0.000 1.122 73 S HN -0.122 nan 8.310 nan 0.000 0.466 74 K N 0.880 121.270 120.400 -0.018 0.000 2.032 74 K HA -0.100 4.220 4.320 0.000 0.000 0.209 74 K C 2.308 178.854 176.600 -0.090 0.000 1.048 74 K CA 1.699 57.922 56.287 -0.106 0.000 0.927 74 K CB -0.574 31.896 32.500 -0.052 0.000 0.712 74 K HN 0.552 nan 8.250 nan 0.000 0.441 75 S N 0.304 115.989 115.700 -0.025 0.000 2.359 75 S HA -0.179 4.291 4.470 0.000 0.000 0.223 75 S C 2.121 176.697 174.600 -0.040 0.000 1.039 75 S CA 1.828 60.015 58.200 -0.020 0.000 1.042 75 S CB -0.678 62.532 63.200 0.016 0.000 0.915 75 S HN 0.512 nan 8.310 nan 0.000 0.439 76 G N 1.407 110.199 108.800 -0.014 0.000 2.418 76 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 76 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 76 G C 1.400 176.181 174.900 -0.199 0.000 1.158 76 G CA 1.120 46.235 45.100 0.024 0.000 0.771 76 G HN 0.523 nan 8.290 nan 0.000 0.545 77 L N 0.418 121.339 121.223 -0.503 0.000 2.046 77 L HA -0.028 4.312 4.340 0.000 0.000 0.208 77 L C 2.705 179.296 176.870 -0.464 0.000 1.077 77 L CA 2.451 56.690 54.840 -1.003 0.000 0.747 77 L CB -0.798 40.803 42.059 -0.763 0.000 0.896 77 L HN 0.289 nan 8.230 nan 0.000 0.432 78 Q N -0.058 119.594 119.800 -0.248 0.000 2.124 78 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 78 Q C 2.216 178.161 176.000 -0.091 0.000 0.977 78 Q CA 1.972 57.693 55.803 -0.136 0.000 0.850 78 Q CB -0.230 28.455 28.738 -0.088 0.000 0.901 78 Q HN 0.661 nan 8.270 nan 0.000 0.429 79 E N -1.339 118.820 120.200 -0.069 0.000 2.058 79 E HA -0.236 4.114 4.350 0.000 0.000 0.194 79 E C 1.724 178.326 176.600 0.005 0.000 0.997 79 E CA 1.224 57.614 56.400 -0.017 0.000 0.801 79 E CB -0.281 29.431 29.700 0.020 0.000 0.746 79 E HN 0.546 nan 8.360 nan 0.000 0.450 80 Y N 1.085 121.299 120.300 -0.143 0.000 2.128 80 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 80 Y C 1.926 177.748 175.900 -0.129 0.000 1.154 80 Y CA 1.616 59.649 58.100 -0.111 0.000 1.149 80 Y CB -0.222 38.131 38.460 -0.179 0.000 0.976 80 Y HN 0.001 nan 8.280 nan 0.000 0.505 81 L N -0.120 121.035 121.223 -0.113 0.000 2.131 81 L HA -0.193 4.147 4.340 0.000 0.000 0.210 81 L C 1.278 178.058 176.870 -0.149 0.000 1.092 81 L CA 1.407 56.152 54.840 -0.158 0.000 0.759 81 L CB -0.411 41.599 42.059 -0.082 0.000 0.903 81 L HN 0.222 nan 8.230 nan 0.000 0.435 82 D N -0.773 119.560 120.400 -0.112 0.000 2.339 82 D HA 0.020 4.660 4.640 0.000 0.000 0.217 82 D C 1.013 177.262 176.300 -0.084 0.000 1.050 82 D CA 0.188 54.139 54.000 -0.082 0.000 0.856 82 D CB 0.179 40.947 40.800 -0.054 0.000 0.922 82 D HN 0.228 nan 8.370 nan 0.000 0.518 83 S N -0.298 115.331 115.700 -0.118 0.000 2.592 83 S HA 0.442 4.912 4.470 0.000 0.000 0.271 83 S C 1.414 175.958 174.600 -0.092 0.000 1.326 83 S CA -0.255 57.887 58.200 -0.096 0.000 1.024 83 S CB 2.110 65.243 63.200 -0.110 0.000 0.921 83 S HN 0.054 nan 8.310 nan 0.000 0.527 84 A N 2.555 125.339 122.820 -0.059 0.000 1.930 84 A HA 0.241 4.561 4.320 0.000 0.000 0.217 84 A C 2.352 179.908 177.584 -0.046 0.000 1.175 84 A CA 1.393 53.403 52.037 -0.046 0.000 0.627 84 A CB -1.531 17.452 19.000 -0.029 0.000 0.815 84 A HN 1.317 nan 8.150 nan 0.000 0.443 85 A N -0.360 122.429 122.820 -0.051 0.000 1.902 85 A HA -0.034 4.287 4.320 0.000 0.000 0.217 85 A C 2.117 179.670 177.584 -0.053 0.000 1.181 85 A CA 1.715 53.727 52.037 -0.042 0.000 0.623 85 A CB -0.616 18.359 19.000 -0.041 0.000 0.818 85 A HN 0.662 nan 8.150 nan 0.000 0.443 86 L N -0.178 120.962 121.223 -0.138 0.000 2.046 86 L HA -0.065 4.275 4.340 0.000 0.000 0.208 86 L C 2.664 179.498 176.870 -0.060 0.000 1.077 86 L CA 2.213 56.949 54.840 -0.173 0.000 0.747 86 L CB -0.844 40.944 42.059 -0.452 0.000 0.896 86 L HN 0.344 nan 8.230 nan 0.000 0.432 87 A N -0.413 122.360 122.820 -0.078 0.000 1.877 87 A HA -0.137 4.183 4.320 0.000 0.000 0.216 87 A C 2.467 180.031 177.584 -0.033 0.000 1.186 87 A CA 1.963 53.966 52.037 -0.057 0.000 0.620 87 A CB -1.259 17.707 19.000 -0.056 0.000 0.822 87 A HN 0.585 nan 8.150 nan 0.000 0.443 88 A N -1.275 121.540 122.820 -0.009 0.000 1.940 88 A HA -0.081 4.239 4.320 0.000 0.000 0.219 88 A C 2.093 179.705 177.584 0.045 0.000 1.176 88 A CA 1.618 53.663 52.037 0.014 0.000 0.631 88 A CB -0.701 18.313 19.000 0.022 0.000 0.814 88 A HN 0.754 nan 8.150 nan 0.000 0.446 89 F N 0.704 120.605 119.950 -0.082 0.000 2.113 89 F HA 0.022 4.549 4.527 0.000 0.000 0.297 89 F C 2.496 178.244 175.800 -0.086 0.000 1.103 89 F CA 1.380 59.321 58.000 -0.098 0.000 1.248 89 F CB -0.253 38.622 39.000 -0.209 0.000 0.999 89 F HN 0.242 nan 8.300 nan 0.000 0.475 90 A N 0.102 122.751 122.820 -0.285 0.000 1.972 90 A HA -0.257 4.063 4.320 0.000 0.000 0.219 90 A C 2.131 179.564 177.584 -0.251 0.000 1.169 90 A CA 1.789 53.638 52.037 -0.313 0.000 0.635 90 A CB -1.093 17.831 19.000 -0.127 0.000 0.810 90 A HN 0.632 nan 8.150 nan 0.000 0.446 91 E N -0.620 119.484 120.200 -0.160 0.000 2.097 91 E HA -0.177 4.173 4.350 0.000 0.000 0.196 91 E C 1.883 178.407 176.600 -0.127 0.000 1.000 91 E CA 1.441 57.774 56.400 -0.113 0.000 0.804 91 E CB -0.373 29.291 29.700 -0.060 0.000 0.740 91 E HN 0.524 nan 8.360 nan 0.000 0.454 92 G N -0.756 107.960 108.800 -0.140 0.000 2.545 92 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 92 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 92 G C 1.254 175.904 174.900 -0.417 0.000 1.144 92 G CA 0.051 45.099 45.100 -0.087 0.000 0.813 92 G HN 0.348 nan 8.290 nan 0.000 0.531 93 F N 0.937 120.353 119.950 -0.889 0.000 2.187 93 F HA 0.207 4.734 4.527 0.000 0.000 0.295 93 F C 2.368 177.772 175.800 -0.660 0.000 1.091 93 F CA 0.639 57.928 58.000 -1.185 0.000 1.308 93 F CB 0.128 38.183 39.000 -1.576 0.000 1.030 93 F HN -0.036 nan 8.300 nan 0.000 0.487 94 L N 0.575 121.514 121.223 -0.473 0.000 2.083 94 L HA -0.132 4.208 4.340 0.000 0.000 0.209 94 L C -0.722 175.935 176.870 -0.356 0.000 1.083 94 L CA 1.018 55.616 54.840 -0.403 0.000 0.752 94 L CB -2.113 39.810 42.059 -0.226 0.000 0.899 94 L HN 0.118 nan 8.230 nan 0.000 0.433 95 P HA -0.124 nan 4.420 nan 0.000 0.228 95 P C 1.450 178.629 177.300 -0.202 0.000 1.151 95 P CA 1.244 64.224 63.100 -0.199 0.000 0.770 95 P CB -0.217 31.400 31.700 -0.139 0.000 0.786 96 T N -4.092 110.287 114.554 -0.291 0.000 3.113 96 T HA 0.082 4.432 4.350 0.000 0.000 0.256 96 T C 0.632 175.234 174.700 -0.164 0.000 1.131 96 T CA 0.169 62.167 62.100 -0.171 0.000 1.074 96 T CB -0.647 68.150 68.868 -0.117 0.000 0.944 96 T HN -0.023 nan 8.240 nan 0.000 0.516 97 L N 2.682 123.710 121.223 -0.325 0.000 2.276 97 L HA 0.376 4.716 4.340 0.000 0.000 0.286 97 L C 1.594 178.331 176.870 -0.221 0.000 1.061 97 L CA -0.572 54.047 54.840 -0.369 0.000 0.807 97 L CB 1.443 43.226 42.059 -0.460 0.000 1.177 97 L HN 0.267 nan 8.230 nan 0.000 0.429 98 S N 1.685 117.271 115.700 -0.190 0.000 2.458 98 S HA 0.068 4.538 4.470 0.000 0.000 0.223 98 S C 0.546 175.053 174.600 -0.155 0.000 1.019 98 S CA -0.036 58.080 58.200 -0.140 0.000 0.937 98 S CB 0.205 63.341 63.200 -0.108 0.000 0.788 98 S HN 0.728 nan 8.310 nan 0.000 0.511 99 Q N 0.241 119.926 119.800 -0.190 0.000 2.359 99 Q HA 0.628 4.968 4.340 0.000 0.000 0.274 99 Q C -1.231 174.775 176.000 0.010 0.000 1.074 99 Q CA -0.628 55.084 55.803 -0.150 0.000 0.810 99 Q CB 2.592 31.058 28.738 -0.453 0.000 1.342 99 Q HN 0.365 nan 8.270 nan 0.000 0.427 100 R N 2.364 122.952 120.500 0.147 0.000 2.510 100 R HA 0.593 4.933 4.340 0.000 0.000 0.287 100 R C -2.204 174.214 176.300 0.197 0.000 1.084 100 R CA -0.443 55.756 56.100 0.165 0.000 0.934 100 R CB 1.208 31.523 30.300 0.025 0.000 1.201 100 R HN 0.726 nan 8.270 nan 0.000 0.431 101 L N 5.226 126.524 121.223 0.125 0.000 2.381 101 L HA 0.661 5.001 4.340 0.000 0.000 0.274 101 L C -1.557 175.305 176.870 -0.014 0.000 0.988 101 L CA -0.877 53.954 54.840 -0.014 0.000 0.824 101 L CB 2.117 44.002 42.059 -0.291 0.000 1.263 101 L HN 0.476 nan 8.230 nan 0.000 0.410 102 V N 6.157 126.081 119.914 0.017 0.000 2.540 102 V HA 0.552 4.672 4.120 0.000 0.000 0.302 102 V C -0.447 175.668 176.094 0.035 0.000 1.035 102 V CA -0.518 61.792 62.300 0.017 0.000 0.873 102 V CB 1.906 33.771 31.823 0.070 0.000 0.992 102 V HN 0.661 nan 8.190 nan 0.000 0.428 103 I N 3.133 123.735 120.570 0.054 0.000 2.607 103 I HA 0.533 4.703 4.170 0.000 0.000 0.290 103 I C -1.493 174.762 176.117 0.229 0.000 1.129 103 I CA -0.320 61.063 61.300 0.140 0.000 1.042 103 I CB 2.089 40.159 38.000 0.117 0.000 1.242 103 I HN 0.601 nan 8.210 nan 0.000 0.421 104 D N 7.748 128.269 120.400 0.200 0.000 2.192 104 D HA 0.520 5.160 4.640 0.000 0.000 0.246 104 D C -1.505 174.880 176.300 0.142 0.000 1.042 104 D CA 0.218 54.266 54.000 0.079 0.000 0.847 104 D CB 1.838 42.649 40.800 0.018 0.000 1.186 104 D HN 0.466 nan 8.370 nan 0.000 0.461 105 Y N -1.772 118.461 120.300 -0.111 0.000 2.592 105 Y HA 0.492 5.042 4.550 0.000 0.000 0.334 105 Y C -0.939 174.809 175.900 -0.254 0.000 1.136 105 Y CA -1.548 56.457 58.100 -0.157 0.000 1.042 105 Y CB 0.492 38.916 38.460 -0.059 0.000 1.325 105 Y HN 0.107 nan 8.280 nan 0.000 0.457 106 F N 2.106 121.958 119.950 -0.163 0.000 2.496 106 F HA 0.251 4.778 4.527 0.000 0.000 0.344 106 F C 0.560 176.177 175.800 -0.306 0.000 1.155 106 F CA -0.264 57.499 58.000 -0.395 0.000 1.302 106 F CB 0.628 39.098 39.000 -0.884 0.000 1.159 106 F HN 0.386 nan 8.300 nan 0.000 0.595 107 L N 4.669 125.904 121.223 0.021 0.000 2.389 107 L HA 0.170 4.510 4.340 0.000 0.000 0.265 107 L C -0.530 176.392 176.870 0.086 0.000 1.167 107 L CA -0.442 54.444 54.840 0.077 0.000 1.045 107 L CB -0.790 41.309 42.059 0.066 0.000 1.351 107 L HN 0.529 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.407 120.300 0.179 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.159 58.100 0.098 0.000 1.940 108 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758