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_U 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 0.000 174.707 174.700 0.011 0.000 1.109 3 T CA 0.000 62.106 62.100 0.010 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 R N 2.013 122.521 120.500 0.014 0.000 2.594 4 R HA 0.489 4.829 4.340 -0.000 0.000 0.272 4 R C 0.121 176.432 176.300 0.018 0.000 1.074 4 R CA 0.050 56.160 56.100 0.017 0.000 1.105 4 R CB 0.735 31.047 30.300 0.021 0.000 1.008 4 R HN 0.288 nan 8.270 nan 0.000 0.472 5 T N 2.805 117.370 114.554 0.019 0.000 2.821 5 T HA 0.318 4.668 4.350 -0.000 0.000 0.307 5 T C -1.841 172.877 174.700 0.031 0.000 1.034 5 T CA -1.835 60.279 62.100 0.023 0.000 0.953 5 T CB 0.769 69.648 68.868 0.019 0.000 0.968 5 T HN 0.407 nan 8.240 nan 0.000 0.462 6 P HA 0.336 nan 4.420 nan 0.000 0.272 6 P C -0.800 176.541 177.300 0.068 0.000 1.223 6 P CA -0.595 62.540 63.100 0.059 0.000 0.784 6 P CB 0.639 32.379 31.700 0.066 0.000 0.923 7 K N 2.091 122.544 120.400 0.088 0.000 2.262 7 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 7 K C -0.200 176.539 176.600 0.232 0.000 1.066 7 K CA -0.216 56.137 56.287 0.111 0.000 0.901 7 K CB -0.424 32.063 32.500 -0.022 0.000 1.089 7 K HN 0.378 nan 8.250 nan 0.000 0.476 8 L N 3.694 125.013 121.223 0.161 0.000 2.439 8 L HA 0.277 4.617 4.340 -0.000 0.000 0.269 8 L C -0.232 176.699 176.870 0.102 0.000 1.179 8 L CA -0.837 54.071 54.840 0.114 0.000 0.828 8 L CB 0.987 43.070 42.059 0.040 0.000 1.106 8 L HN 0.282 nan 8.230 nan 0.000 0.467 9 V N 2.366 122.280 119.914 -0.001 0.000 2.384 9 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 9 V C -0.040 175.981 176.094 -0.121 0.000 1.020 9 V CA -0.699 61.496 62.300 -0.175 0.000 0.850 9 V CB 1.660 33.339 31.823 -0.239 0.000 0.987 9 V HN 0.566 nan 8.190 nan 0.000 0.436 10 K N 3.545 123.739 120.400 -0.343 0.000 2.159 10 K HA 0.383 4.703 4.320 -0.000 0.000 0.266 10 K C -0.538 175.857 176.600 -0.341 0.000 0.975 10 K CA -0.325 55.716 56.287 -0.410 0.000 0.865 10 K CB 0.662 32.669 32.500 -0.821 0.000 1.087 10 K HN 0.790 nan 8.250 nan 0.000 0.446 11 H N 3.089 122.070 119.070 -0.148 0.000 2.685 11 H HA 0.363 4.919 4.556 -0.000 0.000 0.307 11 H C -1.088 174.271 175.328 0.051 0.000 1.017 11 H CA -0.499 55.540 56.048 -0.014 0.000 1.237 11 H CB 0.878 30.720 29.762 0.133 0.000 1.409 11 H HN 0.552 nan 8.280 nan 0.000 0.488 12 T N 6.612 121.098 114.554 -0.114 0.000 2.770 12 T HA 0.218 4.568 4.350 -0.000 0.000 0.283 12 T C -0.479 174.176 174.700 -0.076 0.000 0.988 12 T CA -0.614 61.468 62.100 -0.030 0.000 0.957 12 T CB 0.921 69.869 68.868 0.133 0.000 0.930 12 T HN 0.423 nan 8.240 nan 0.000 0.443 13 L N 5.558 126.802 121.223 0.035 0.000 2.313 13 L HA 0.643 4.983 4.340 -0.000 0.000 0.283 13 L C -1.357 175.669 176.870 0.261 0.000 1.013 13 L CA -0.523 54.410 54.840 0.155 0.000 0.816 13 L CB 0.717 42.976 42.059 0.334 0.000 1.236 13 L HN 0.565 nan 8.230 nan 0.000 0.419 14 L N 4.773 126.055 121.223 0.098 0.000 2.317 14 L HA 0.725 5.065 4.340 -0.000 0.000 0.281 14 L C 0.056 177.064 176.870 0.230 0.000 1.024 14 L CA -0.527 54.339 54.840 0.042 0.000 0.810 14 L CB 1.899 43.696 42.059 -0.437 0.000 1.240 14 L HN 0.779 nan 8.230 nan 0.000 0.427 15 T N 0.221 115.010 114.554 0.391 0.000 2.906 15 T HA 0.631 4.981 4.350 -0.000 0.000 0.295 15 T C -0.716 174.093 174.700 0.181 0.000 1.075 15 T CA -0.949 61.296 62.100 0.241 0.000 1.005 15 T CB 2.731 71.540 68.868 -0.099 0.000 1.136 15 T HN 0.639 nan 8.240 nan 0.000 0.498 16 R N 1.137 121.582 120.500 -0.093 0.000 2.628 16 R HA 0.598 4.938 4.340 -0.000 0.000 0.288 16 R C -1.571 174.545 176.300 -0.306 0.000 0.980 16 R CA -0.846 55.184 56.100 -0.117 0.000 0.891 16 R CB 1.329 31.551 30.300 -0.130 0.000 1.188 16 R HN 0.639 nan 8.270 nan 0.000 0.450 17 F N 2.558 122.515 119.950 0.011 0.000 2.385 17 F HA 0.374 4.901 4.527 -0.000 0.000 0.336 17 F C 0.813 176.587 175.800 -0.043 0.000 1.100 17 F CA -0.445 57.522 58.000 -0.056 0.000 1.116 17 F CB 1.128 40.102 39.000 -0.044 0.000 1.166 17 F HN 0.247 nan 8.300 nan 0.000 0.511 18 K N 1.654 122.114 120.400 0.100 0.000 2.518 18 K HA -0.075 4.245 4.320 -0.000 0.000 0.276 18 K C 0.389 177.033 176.600 0.074 0.000 0.974 18 K CA 0.019 56.335 56.287 0.049 0.000 0.986 18 K CB 0.371 32.877 32.500 0.009 0.000 0.901 18 K HN 0.568 nan 8.250 nan 0.000 0.497 19 D N 2.568 122.996 120.400 0.046 0.000 2.221 19 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 19 D C 0.931 177.254 176.300 0.038 0.000 0.982 19 D CA 1.410 55.437 54.000 0.045 0.000 0.857 19 D CB 0.177 40.994 40.800 0.029 0.000 0.934 19 D HN 0.502 nan 8.370 nan 0.000 0.475 20 E N -0.042 120.175 120.200 0.029 0.000 2.481 20 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 20 E C 0.481 177.096 176.600 0.025 0.000 1.047 20 E CA 0.028 56.441 56.400 0.022 0.000 0.867 20 E CB 0.276 29.984 29.700 0.014 0.000 0.858 20 E HN 0.229 nan 8.360 nan 0.000 0.513 21 I N 1.645 122.236 120.570 0.035 0.000 2.529 21 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 21 I C 0.649 176.768 176.117 0.003 0.000 1.082 21 I CA 0.070 61.386 61.300 0.026 0.000 1.406 21 I CB 0.718 38.743 38.000 0.042 0.000 1.405 21 I HN -0.074 nan 8.210 nan 0.000 0.548 22 T N 6.073 120.624 114.554 -0.005 0.000 2.913 22 T HA 0.160 4.510 4.350 -0.000 0.000 0.287 22 T C 1.409 176.088 174.700 -0.035 0.000 1.008 22 T CA -0.430 61.664 62.100 -0.009 0.000 1.067 22 T CB 1.285 70.153 68.868 -0.001 0.000 0.996 22 T HN 0.562 nan 8.240 nan 0.000 0.513 23 R N 1.709 122.198 120.500 -0.018 0.000 2.091 23 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 23 R C 1.848 178.135 176.300 -0.023 0.000 1.136 23 R CA 1.914 58.004 56.100 -0.016 0.000 0.959 23 R CB -0.100 30.210 30.300 0.018 0.000 0.856 23 R HN 0.737 nan 8.270 nan 0.000 0.437 24 E N 0.191 120.382 120.200 -0.015 0.000 2.058 24 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 24 E C 2.225 178.800 176.600 -0.042 0.000 0.997 24 E CA 1.429 57.816 56.400 -0.021 0.000 0.801 24 E CB -0.065 29.624 29.700 -0.019 0.000 0.746 24 E HN 0.506 nan 8.360 nan 0.000 0.450 25 Q N 0.281 120.059 119.800 -0.036 0.000 2.096 25 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 25 Q C 2.301 178.317 176.000 0.026 0.000 0.982 25 Q CA 1.210 57.000 55.803 -0.022 0.000 0.850 25 Q CB -0.127 28.648 28.738 0.060 0.000 0.901 25 Q HN 0.350 nan 8.270 nan 0.000 0.422 26 I N 0.834 121.371 120.570 -0.056 0.000 2.252 26 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 26 I C 1.611 177.701 176.117 -0.045 0.000 1.102 26 I CA 0.937 62.137 61.300 -0.166 0.000 1.385 26 I CB -0.245 37.444 38.000 -0.517 0.000 1.064 26 I HN 0.131 nan 8.210 nan 0.000 0.414 27 D N 0.899 121.277 120.400 -0.036 0.000 2.123 27 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 27 D C 1.922 178.215 176.300 -0.012 0.000 0.992 27 D CA 1.145 55.143 54.000 -0.003 0.000 0.833 27 D CB -0.432 40.380 40.800 0.019 0.000 0.954 27 D HN 0.273 nan 8.370 nan 0.000 0.455 28 N N -0.197 118.471 118.700 -0.054 0.000 2.142 28 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 28 N C 1.916 177.361 175.510 -0.107 0.000 1.023 28 N CA 0.653 53.633 53.050 -0.116 0.000 0.852 28 N CB -0.498 37.856 38.487 -0.222 0.000 0.998 28 N HN 0.386 nan 8.380 nan 0.000 0.424 29 Y N 1.292 121.629 120.300 0.061 0.000 2.181 29 Y HA -0.027 4.523 4.550 -0.000 0.000 0.288 29 Y C 2.342 178.287 175.900 0.075 0.000 1.146 29 Y CA 0.635 58.825 58.100 0.149 0.000 1.164 29 Y CB -0.130 38.515 38.460 0.308 0.000 0.982 29 Y HN 0.007 nan 8.280 nan 0.000 0.515 30 I N -0.039 120.616 120.570 0.141 0.000 2.286 30 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 30 I C 1.741 177.836 176.117 -0.036 0.000 1.115 30 I CA 0.989 62.276 61.300 -0.021 0.000 1.392 30 I CB -0.425 37.422 38.000 -0.255 0.000 1.065 30 I HN 0.320 nan 8.210 nan 0.000 0.418 31 N N 1.051 119.746 118.700 -0.008 0.000 2.104 31 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 31 N C 1.423 176.900 175.510 -0.055 0.000 1.024 31 N CA 1.463 54.508 53.050 -0.009 0.000 0.853 31 N CB -0.493 37.994 38.487 -0.000 0.000 1.008 31 N HN 0.325 nan 8.380 nan 0.000 0.424 32 D N -0.121 120.255 120.400 -0.040 0.000 2.144 32 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 32 D C 1.766 177.861 176.300 -0.341 0.000 0.984 32 D CA 0.681 54.639 54.000 -0.070 0.000 0.834 32 D CB -0.413 40.475 40.800 0.146 0.000 0.955 32 D HN 0.435 nan 8.370 nan 0.000 0.465 33 Y N 1.011 120.883 120.300 -0.713 0.000 2.163 33 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 33 Y C 2.329 177.628 175.900 -1.002 0.000 1.136 33 Y CA 1.144 58.507 58.100 -1.228 0.000 1.147 33 Y CB 0.162 38.006 38.460 -1.026 0.000 0.987 33 Y HN -0.055 nan 8.280 nan 0.000 0.509 34 T N 0.312 114.556 114.554 -0.516 0.000 2.759 34 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 34 T C 1.430 175.952 174.700 -0.296 0.000 1.042 34 T CA 1.595 63.443 62.100 -0.420 0.000 1.140 34 T CB -0.508 68.361 68.868 0.003 0.000 0.864 34 T HN 0.337 nan 8.240 nan 0.000 0.455 35 N N 0.922 119.486 118.700 -0.227 0.000 2.289 35 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 35 N C 1.600 177.015 175.510 -0.158 0.000 1.016 35 N CA 0.721 53.681 53.050 -0.150 0.000 0.872 35 N CB -0.483 37.936 38.487 -0.113 0.000 0.973 35 N HN 0.379 nan 8.380 nan 0.000 0.433 36 L N -0.168 120.913 121.223 -0.237 0.000 2.191 36 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 36 L C 2.149 178.967 176.870 -0.087 0.000 1.103 36 L CA 0.511 55.260 54.840 -0.151 0.000 0.769 36 L CB -0.430 41.543 42.059 -0.144 0.000 0.908 36 L HN 0.287 nan 8.230 nan 0.000 0.438 37 L N 0.062 121.196 121.223 -0.147 0.000 2.021 37 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 37 L C 2.225 179.071 176.870 -0.040 0.000 1.074 37 L CA 1.840 56.631 54.840 -0.082 0.000 0.760 37 L CB -0.362 41.656 42.059 -0.069 0.000 0.889 37 L HN 0.323 nan 8.230 nan 0.000 0.433 38 D N -0.582 119.791 120.400 -0.044 0.000 2.183 38 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 38 D C 2.151 178.443 176.300 -0.014 0.000 0.969 38 D CA 0.916 54.901 54.000 -0.024 0.000 0.842 38 D CB 0.123 40.907 40.800 -0.026 0.000 0.957 38 D HN 0.235 nan 8.370 nan 0.000 0.484 39 L N -0.272 120.941 121.223 -0.017 0.000 2.446 39 L HA 0.204 4.544 4.340 -0.000 0.000 0.219 39 L C 0.409 177.289 176.870 0.017 0.000 1.116 39 L CA 0.270 55.106 54.840 -0.007 0.000 0.844 39 L CB 0.355 42.401 42.059 -0.021 0.000 0.970 39 L HN 0.011 nan 8.230 nan 0.000 0.457 40 I N 0.570 121.166 120.570 0.043 0.000 2.464 40 I HA 0.179 4.349 4.170 -0.000 0.000 0.277 40 I C -1.642 174.532 176.117 0.095 0.000 1.040 40 I CA -1.578 59.781 61.300 0.098 0.000 1.153 40 I CB 1.718 39.843 38.000 0.208 0.000 1.274 40 I HN -0.203 nan 8.210 nan 0.000 0.469 41 P HA -0.181 nan 4.420 nan 0.000 0.217 41 P C 1.545 178.891 177.300 0.076 0.000 1.148 41 P CA 1.225 64.358 63.100 0.056 0.000 0.828 41 P CB 0.170 31.897 31.700 0.045 0.000 0.783 42 S N -2.143 113.640 115.700 0.138 0.000 2.481 42 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 42 S C 1.003 175.719 174.600 0.193 0.000 0.996 42 S CA 0.070 58.385 58.200 0.193 0.000 0.942 42 S CB -0.965 62.384 63.200 0.247 0.000 0.768 42 S HN 0.082 nan 8.310 nan 0.000 0.520 43 M N 1.883 121.539 119.600 0.093 0.000 2.217 43 M HA 0.195 4.675 4.480 -0.000 0.000 0.352 43 M C 0.374 176.534 176.300 -0.233 0.000 1.376 43 M CA -0.185 54.927 55.300 -0.313 0.000 1.107 43 M CB 0.672 33.125 32.600 -0.244 0.000 1.723 43 M HN -0.068 nan 8.290 nan 0.000 0.461 44 K N 1.889 122.098 120.400 -0.318 0.000 2.308 44 K HA 0.200 4.520 4.320 -0.000 0.000 0.197 44 K C 0.157 176.669 176.600 -0.146 0.000 1.049 44 K CA 0.511 56.693 56.287 -0.175 0.000 0.991 44 K CB 0.274 32.688 32.500 -0.143 0.000 0.836 44 K HN 0.789 nan 8.250 nan 0.000 0.500 45 S N -0.938 114.647 115.700 -0.192 0.000 2.567 45 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 45 S C -1.467 173.112 174.600 -0.035 0.000 1.152 45 S CA -1.008 57.135 58.200 -0.094 0.000 0.835 45 S CB 1.307 64.454 63.200 -0.088 0.000 1.115 45 S HN 0.058 nan 8.310 nan 0.000 0.459 46 F N 1.770 121.637 119.950 -0.138 0.000 2.573 46 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 46 F C -1.244 174.542 175.800 -0.022 0.000 1.148 46 F CA -0.308 57.628 58.000 -0.106 0.000 0.940 46 F CB 1.542 40.472 39.000 -0.117 0.000 1.214 46 F HN 0.807 nan 8.300 nan 0.000 0.448 47 N N 5.497 123.834 118.700 -0.604 0.000 2.357 47 N HA 0.443 5.183 4.740 -0.000 0.000 0.284 47 N C -1.934 173.237 175.510 -0.564 0.000 1.236 47 N CA -0.414 52.350 53.050 -0.476 0.000 0.774 47 N CB 2.915 41.228 38.487 -0.290 0.000 1.534 47 N HN 0.766 nan 8.380 nan 0.000 0.478 48 W N -0.342 120.672 121.300 -0.476 0.000 3.066 48 W HA 0.727 5.387 4.660 -0.000 0.000 0.330 48 W C -1.295 175.067 176.519 -0.262 0.000 1.253 48 W CA -0.856 56.243 57.345 -0.409 0.000 1.187 48 W CB 0.823 30.114 29.460 -0.282 0.000 1.434 48 W HN 0.635 nan 8.180 nan 0.000 0.572 49 G N 0.614 109.261 108.800 -0.256 0.000 2.554 49 G HA2 0.624 4.584 3.960 -0.000 0.000 0.306 49 G HA3 0.624 4.584 3.960 -0.000 0.000 0.306 49 G C -1.415 173.408 174.900 -0.127 0.000 1.320 49 G CA -0.250 44.622 45.100 -0.380 0.000 0.800 49 G HN 0.846 nan 8.290 nan 0.000 0.481 50 T N -1.943 112.504 114.554 -0.179 0.000 2.908 50 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 50 T C -0.607 174.015 174.700 -0.130 0.000 1.034 50 T CA -0.482 61.495 62.100 -0.205 0.000 1.010 50 T CB 1.989 70.714 68.868 -0.239 0.000 1.068 50 T HN 0.624 nan 8.240 nan 0.000 0.481 51 D N 1.011 121.357 120.400 -0.090 0.000 2.662 51 D HA -0.073 4.567 4.640 -0.000 0.000 0.237 51 D C 0.870 177.144 176.300 -0.044 0.000 1.154 51 D CA 0.132 54.106 54.000 -0.043 0.000 0.861 51 D CB 0.111 40.909 40.800 -0.003 0.000 1.146 51 D HN 0.576 nan 8.370 nan 0.000 0.518 52 L N 3.462 124.658 121.223 -0.044 0.000 2.478 52 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 52 L C 1.968 178.823 176.870 -0.024 0.000 1.140 52 L CA 0.497 55.313 54.840 -0.041 0.000 0.842 52 L CB -0.445 41.585 42.059 -0.047 0.000 0.953 52 L HN 0.823 nan 8.230 nan 0.000 0.452 53 G N -0.234 108.557 108.800 -0.014 0.000 2.160 53 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 53 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 53 G C 0.671 175.567 174.900 -0.006 0.000 1.022 53 G CA 0.517 45.614 45.100 -0.006 0.000 0.741 53 G HN 0.342 nan 8.290 nan 0.000 0.508 54 M N -0.507 119.087 119.600 -0.010 0.000 2.465 54 M HA 0.220 4.700 4.480 -0.000 0.000 0.249 54 M C 0.911 177.207 176.300 -0.006 0.000 1.130 54 M CA 0.470 55.764 55.300 -0.010 0.000 1.067 54 M CB 0.220 32.811 32.600 -0.015 0.000 1.394 54 M HN 0.175 nan 8.290 nan 0.000 0.483 55 E N 0.528 120.726 120.200 -0.003 0.000 2.254 55 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 55 E C -0.438 176.165 176.600 0.004 0.000 1.051 55 E CA -0.281 56.119 56.400 0.000 0.000 0.902 55 E CB 1.092 30.794 29.700 0.003 0.000 1.168 55 E HN -0.101 nan 8.360 nan 0.000 0.423 56 S N 0.124 115.827 115.700 0.005 0.000 2.563 56 S HA 0.029 4.499 4.470 -0.000 0.000 0.294 56 S C 1.241 175.847 174.600 0.010 0.000 1.279 56 S CA 0.344 58.548 58.200 0.006 0.000 1.069 56 S CB 0.390 63.594 63.200 0.006 0.000 0.828 56 S HN 0.551 nan 8.310 nan 0.000 0.497 57 A N 4.364 127.190 122.820 0.010 0.000 1.986 57 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 57 A C 2.099 179.693 177.584 0.017 0.000 1.171 57 A CA 1.829 53.874 52.037 0.013 0.000 0.640 57 A CB -0.519 18.488 19.000 0.010 0.000 0.811 57 A HN 0.967 nan 8.150 nan 0.000 0.451 58 E N 0.418 120.628 120.200 0.016 0.000 2.299 58 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 58 E C 1.759 178.377 176.600 0.030 0.000 0.998 58 E CA 0.675 57.087 56.400 0.019 0.000 0.851 58 E CB -0.580 29.130 29.700 0.015 0.000 0.795 58 E HN 0.623 nan 8.360 nan 0.000 0.492 59 L N 2.207 123.448 121.223 0.030 0.000 2.201 59 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 59 L C 2.320 179.224 176.870 0.056 0.000 1.105 59 L CA 1.423 56.284 54.840 0.034 0.000 0.775 59 L CB -0.681 41.391 42.059 0.022 0.000 0.913 59 L HN 0.233 nan 8.230 nan 0.000 0.440 60 N N 0.246 118.987 118.700 0.068 0.000 2.550 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 60 N C 0.188 175.817 175.510 0.198 0.000 1.110 60 N CA 0.265 53.386 53.050 0.117 0.000 0.912 60 N CB -0.111 38.437 38.487 0.101 0.000 0.968 60 N HN 0.128 nan 8.380 nan 0.000 0.448 61 R N -0.239 120.335 120.500 0.124 0.000 3.516 61 R HA -0.168 4.172 4.340 -0.000 0.000 0.271 61 R C 1.144 177.421 176.300 -0.038 0.000 1.098 61 R CA 0.903 57.061 56.100 0.096 0.000 0.732 61 R CB -2.735 27.681 30.300 0.194 0.000 1.152 61 R HN 0.657 nan 8.270 nan 0.000 0.455 62 G N -1.844 106.934 108.800 -0.037 0.000 2.205 62 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.261 62 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.261 62 G C 0.081 174.894 174.900 -0.146 0.000 0.980 62 G CA 0.585 45.613 45.100 -0.120 0.000 0.632 62 G HN 0.446 nan 8.290 nan 0.000 0.533 63 Y N 1.228 121.550 120.300 0.037 0.000 2.359 63 Y HA 0.400 4.950 4.550 0.000 0.000 0.330 63 Y C 2.043 177.987 175.900 0.073 0.000 1.143 63 Y CA 0.747 58.880 58.100 0.055 0.000 1.318 63 Y CB 1.314 39.803 38.460 0.049 0.000 1.234 63 Y HN 0.204 nan 8.280 nan 0.000 0.522 64 T N -2.198 112.524 114.554 0.280 0.000 3.000 64 T HA 0.169 4.519 4.350 -0.000 0.000 0.248 64 T C 0.178 174.937 174.700 0.098 0.000 1.034 64 T CA 0.211 62.437 62.100 0.209 0.000 1.060 64 T CB 0.080 69.134 68.868 0.310 0.000 0.983 64 T HN 0.544 nan 8.240 nan 0.000 0.482 65 H N 0.643 119.822 119.070 0.182 0.000 2.637 65 H HA 0.740 5.296 4.556 -0.000 0.000 0.363 65 H C -1.064 174.204 175.328 -0.100 0.000 1.131 65 H CA -0.827 55.257 56.048 0.060 0.000 1.183 65 H CB 2.192 32.078 29.762 0.208 0.000 1.637 65 H HN 0.415 nan 8.280 nan 0.000 0.531 66 A N 3.130 125.823 122.820 -0.212 0.000 2.355 66 A HA 0.676 4.996 4.320 -0.000 0.000 0.317 66 A C -1.501 175.827 177.584 -0.427 0.000 1.094 66 A CA -0.578 51.345 52.037 -0.191 0.000 0.764 66 A CB 0.766 19.705 19.000 -0.102 0.000 1.230 66 A HN 0.501 nan 8.150 nan 0.000 0.448 67 F N 0.785 120.830 119.950 0.158 0.000 2.536 67 F HA 0.429 4.956 4.527 -0.000 0.000 0.322 67 F C 0.222 175.991 175.800 -0.052 0.000 1.144 67 F CA -0.150 57.875 58.000 0.043 0.000 0.924 67 F CB 2.336 41.471 39.000 0.226 0.000 1.181 67 F HN 0.574 nan 8.300 nan 0.000 0.438 68 E N 2.084 122.230 120.200 -0.091 0.000 2.165 68 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 68 E C -1.101 175.463 176.600 -0.060 0.000 0.889 68 E CA -0.678 55.681 56.400 -0.069 0.000 0.756 68 E CB 2.092 31.718 29.700 -0.123 0.000 1.131 68 E HN 0.423 nan 8.360 nan 0.000 0.411 69 S N 1.673 117.412 115.700 0.065 0.000 2.473 69 S HA 0.453 4.923 4.470 -0.000 0.000 0.307 69 S C -0.439 174.014 174.600 -0.245 0.000 1.094 69 S CA -0.658 57.528 58.200 -0.024 0.000 1.070 69 S CB 1.810 65.052 63.200 0.071 0.000 1.019 69 S HN 0.331 nan 8.310 nan 0.000 0.480 70 T N 3.498 117.751 114.554 -0.502 0.000 2.823 70 T HA 0.696 5.046 4.350 -0.000 0.000 0.279 70 T C -0.971 173.238 174.700 -0.818 0.000 0.998 70 T CA -0.246 61.591 62.100 -0.439 0.000 0.994 70 T CB 0.320 69.041 68.868 -0.244 0.000 0.960 70 T HN 0.375 nan 8.240 nan 0.000 0.448 71 F N 0.293 120.173 119.950 -0.117 0.000 2.611 71 F HA 0.447 4.974 4.527 -0.000 0.000 0.324 71 F C 1.412 177.177 175.800 -0.059 0.000 1.061 71 F CA -1.036 56.905 58.000 -0.098 0.000 0.954 71 F CB 1.647 40.567 39.000 -0.133 0.000 1.301 71 F HN 0.532 nan 8.300 nan 0.000 0.482 72 E N 0.011 120.309 120.200 0.164 0.000 2.474 72 E HA 0.136 4.486 4.350 -0.000 0.000 0.194 72 E C -0.444 176.238 176.600 0.137 0.000 1.041 72 E CA 0.232 56.700 56.400 0.114 0.000 0.874 72 E CB 0.482 30.233 29.700 0.084 0.000 0.914 72 E HN 0.541 nan 8.360 nan 0.000 0.498 73 S N -1.775 114.001 115.700 0.127 0.000 2.611 73 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 73 S C 0.110 174.701 174.600 -0.015 0.000 1.131 73 S CA -0.961 57.302 58.200 0.105 0.000 0.826 73 S CB 1.352 64.612 63.200 0.100 0.000 1.095 73 S HN -0.099 nan 8.310 nan 0.000 0.461 74 K N 1.173 121.547 120.400 -0.043 0.000 2.063 74 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 74 K C 2.413 178.953 176.600 -0.099 0.000 1.048 74 K CA 2.003 58.218 56.287 -0.121 0.000 0.928 74 K CB -0.490 31.973 32.500 -0.062 0.000 0.713 74 K HN 0.769 nan 8.250 nan 0.000 0.442 75 S N 0.372 116.052 115.700 -0.033 0.000 2.382 75 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 75 S C 2.252 176.821 174.600 -0.051 0.000 1.027 75 S CA 1.165 59.346 58.200 -0.032 0.000 0.991 75 S CB -0.806 62.397 63.200 0.004 0.000 0.823 75 S HN 0.398 nan 8.310 nan 0.000 0.469 76 G N 1.806 110.586 108.800 -0.033 0.000 2.402 76 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 76 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 76 G C 1.375 176.122 174.900 -0.254 0.000 1.162 76 G CA 0.931 46.030 45.100 -0.003 0.000 0.777 76 G HN 0.488 nan 8.290 nan 0.000 0.539 77 L N 0.310 121.209 121.223 -0.542 0.000 2.056 77 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 77 L C 2.709 179.290 176.870 -0.481 0.000 1.078 77 L CA 2.327 56.551 54.840 -1.027 0.000 0.749 77 L CB -0.686 40.895 42.059 -0.797 0.000 0.901 77 L HN 0.260 nan 8.230 nan 0.000 0.433 78 Q N 0.141 119.781 119.800 -0.266 0.000 2.084 78 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 78 Q C 2.253 178.190 176.000 -0.105 0.000 0.978 78 Q CA 2.177 57.891 55.803 -0.150 0.000 0.844 78 Q CB -0.316 28.363 28.738 -0.097 0.000 0.898 78 Q HN 0.668 nan 8.270 nan 0.000 0.426 79 E N -1.399 118.752 120.200 -0.081 0.000 2.097 79 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 79 E C 1.804 178.398 176.600 -0.010 0.000 1.000 79 E CA 1.366 57.748 56.400 -0.030 0.000 0.804 79 E CB -0.319 29.386 29.700 0.007 0.000 0.740 79 E HN 0.559 nan 8.360 nan 0.000 0.454 80 Y N 0.965 121.168 120.300 -0.162 0.000 2.097 80 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 80 Y C 1.940 177.760 175.900 -0.134 0.000 1.152 80 Y CA 1.714 59.742 58.100 -0.121 0.000 1.136 80 Y CB -0.305 38.031 38.460 -0.206 0.000 0.975 80 Y HN 0.006 nan 8.280 nan 0.000 0.498 81 L N 0.030 121.174 121.223 -0.131 0.000 2.127 81 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 81 L C 1.338 178.110 176.870 -0.163 0.000 1.089 81 L CA 1.525 56.259 54.840 -0.176 0.000 0.757 81 L CB -0.462 41.538 42.059 -0.098 0.000 0.899 81 L HN 0.249 nan 8.230 nan 0.000 0.434 82 D N -0.705 119.622 120.400 -0.122 0.000 2.339 82 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 82 D C 1.025 177.271 176.300 -0.091 0.000 1.050 82 D CA 0.206 54.153 54.000 -0.089 0.000 0.856 82 D CB 0.139 40.903 40.800 -0.061 0.000 0.922 82 D HN 0.239 nan 8.370 nan 0.000 0.518 83 S N -0.239 115.385 115.700 -0.126 0.000 2.576 83 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 83 S C 1.462 176.005 174.600 -0.096 0.000 1.339 83 S CA -0.232 57.907 58.200 -0.103 0.000 1.039 83 S CB 2.077 65.209 63.200 -0.114 0.000 0.902 83 S HN 0.065 nan 8.310 nan 0.000 0.516 84 A N 2.939 125.722 122.820 -0.061 0.000 1.972 84 A HA 0.181 4.501 4.320 -0.000 0.000 0.219 84 A C 2.344 179.900 177.584 -0.047 0.000 1.169 84 A CA 1.556 53.564 52.037 -0.048 0.000 0.635 84 A CB -1.486 17.496 19.000 -0.030 0.000 0.810 84 A HN 1.340 nan 8.150 nan 0.000 0.446 85 A N -0.546 122.242 122.820 -0.053 0.000 1.898 85 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 85 A C 2.097 179.650 177.584 -0.052 0.000 1.181 85 A CA 1.598 53.610 52.037 -0.043 0.000 0.620 85 A CB -0.548 18.427 19.000 -0.041 0.000 0.819 85 A HN 0.638 nan 8.150 nan 0.000 0.442 86 L N -0.143 120.999 121.223 -0.134 0.000 2.046 86 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 86 L C 2.641 179.475 176.870 -0.060 0.000 1.077 86 L CA 2.140 56.879 54.840 -0.169 0.000 0.747 86 L CB -0.801 40.987 42.059 -0.452 0.000 0.896 86 L HN 0.331 nan 8.230 nan 0.000 0.432 87 A N -0.461 122.314 122.820 -0.076 0.000 1.940 87 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 87 A C 2.451 180.018 177.584 -0.028 0.000 1.176 87 A CA 1.856 53.860 52.037 -0.055 0.000 0.631 87 A CB -1.149 17.818 19.000 -0.055 0.000 0.814 87 A HN 0.581 nan 8.150 nan 0.000 0.446 88 A N -1.168 121.651 122.820 -0.001 0.000 1.902 88 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 88 A C 2.094 179.714 177.584 0.060 0.000 1.181 88 A CA 1.510 53.560 52.037 0.023 0.000 0.623 88 A CB -0.709 18.308 19.000 0.028 0.000 0.818 88 A HN 0.735 nan 8.150 nan 0.000 0.443 89 F N 0.868 120.771 119.950 -0.078 0.000 2.102 89 F HA -0.042 4.485 4.527 0.000 0.000 0.298 89 F C 2.505 178.259 175.800 -0.076 0.000 1.105 89 F CA 1.480 59.425 58.000 -0.092 0.000 1.239 89 F CB -0.245 38.633 39.000 -0.204 0.000 0.991 89 F HN 0.251 nan 8.300 nan 0.000 0.474 90 A N 0.070 122.718 122.820 -0.287 0.000 1.940 90 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 90 A C 2.115 179.555 177.584 -0.242 0.000 1.176 90 A CA 1.826 53.674 52.037 -0.316 0.000 0.631 90 A CB -1.118 17.801 19.000 -0.136 0.000 0.814 90 A HN 0.624 nan 8.150 nan 0.000 0.446 91 E N -0.774 119.337 120.200 -0.149 0.000 2.086 91 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 91 E C 1.934 178.464 176.600 -0.116 0.000 1.012 91 E CA 1.548 57.886 56.400 -0.102 0.000 0.812 91 E CB -0.391 29.279 29.700 -0.051 0.000 0.743 91 E HN 0.539 nan 8.360 nan 0.000 0.453 92 G N -0.874 107.858 108.800 -0.113 0.000 2.492 92 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 92 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 92 G C 1.276 175.935 174.900 -0.402 0.000 1.147 92 G CA 0.097 45.157 45.100 -0.067 0.000 0.809 92 G HN 0.333 nan 8.290 nan 0.000 0.533 93 F N 0.984 120.415 119.950 -0.864 0.000 2.149 93 F HA 0.166 4.693 4.527 -0.000 0.000 0.294 93 F C 2.443 177.851 175.800 -0.654 0.000 1.095 93 F CA 0.732 58.043 58.000 -1.148 0.000 1.276 93 F CB 0.072 38.146 39.000 -1.542 0.000 1.023 93 F HN -0.036 nan 8.300 nan 0.000 0.480 94 L N 0.532 121.466 121.223 -0.481 0.000 2.042 94 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 94 L C -0.643 176.011 176.870 -0.360 0.000 1.076 94 L CA 1.270 55.867 54.840 -0.406 0.000 0.749 94 L CB -2.231 39.693 42.059 -0.225 0.000 0.893 94 L HN 0.134 nan 8.230 nan 0.000 0.432 95 P HA -0.153 nan 4.420 nan 0.000 0.223 95 P C 1.526 178.700 177.300 -0.209 0.000 1.144 95 P CA 1.475 64.453 63.100 -0.203 0.000 0.783 95 P CB -0.230 31.383 31.700 -0.146 0.000 0.771 96 T N -3.981 110.391 114.554 -0.303 0.000 3.085 96 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 96 T C 0.642 175.235 174.700 -0.177 0.000 1.127 96 T CA 0.277 62.261 62.100 -0.193 0.000 1.103 96 T CB -0.728 68.042 68.868 -0.163 0.000 0.921 96 T HN -0.027 nan 8.240 nan 0.000 0.510 97 L N 2.439 123.462 121.223 -0.333 0.000 2.292 97 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 97 L C 1.510 178.255 176.870 -0.208 0.000 1.065 97 L CA -0.586 54.038 54.840 -0.360 0.000 0.806 97 L CB 1.555 43.345 42.059 -0.449 0.000 1.175 97 L HN 0.241 nan 8.230 nan 0.000 0.431 98 S N 1.331 116.928 115.700 -0.171 0.000 2.486 98 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 98 S C 0.485 175.006 174.600 -0.132 0.000 1.011 98 S CA -0.164 57.963 58.200 -0.122 0.000 0.921 98 S CB 0.245 63.391 63.200 -0.090 0.000 0.785 98 S HN 0.732 nan 8.310 nan 0.000 0.517 99 Q N 0.270 119.978 119.800 -0.154 0.000 2.315 99 Q HA 0.611 4.951 4.340 -0.000 0.000 0.273 99 Q C -1.274 174.759 176.000 0.055 0.000 1.053 99 Q CA -0.596 55.142 55.803 -0.107 0.000 0.817 99 Q CB 2.622 31.133 28.738 -0.379 0.000 1.326 99 Q HN 0.348 nan 8.270 nan 0.000 0.423 100 R N 2.391 122.990 120.500 0.166 0.000 2.510 100 R HA 0.608 4.948 4.340 -0.000 0.000 0.287 100 R C -2.187 174.225 176.300 0.188 0.000 1.084 100 R CA -0.452 55.750 56.100 0.170 0.000 0.934 100 R CB 1.264 31.586 30.300 0.038 0.000 1.201 100 R HN 0.733 nan 8.270 nan 0.000 0.431 101 L N 5.048 126.336 121.223 0.107 0.000 2.385 101 L HA 0.687 5.027 4.340 -0.000 0.000 0.273 101 L C -1.534 175.330 176.870 -0.012 0.000 0.990 101 L CA -0.890 53.942 54.840 -0.014 0.000 0.821 101 L CB 2.174 44.080 42.059 -0.256 0.000 1.279 101 L HN 0.474 nan 8.230 nan 0.000 0.412 102 V N 6.068 125.996 119.914 0.022 0.000 2.588 102 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 102 V C -0.558 175.569 176.094 0.055 0.000 1.042 102 V CA -0.510 61.808 62.300 0.030 0.000 0.877 102 V CB 1.923 33.800 31.823 0.089 0.000 0.996 102 V HN 0.659 nan 8.190 nan 0.000 0.425 103 I N 3.133 123.751 120.570 0.080 0.000 2.571 103 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 103 I C -1.532 174.741 176.117 0.261 0.000 1.115 103 I CA -0.264 61.133 61.300 0.161 0.000 1.045 103 I CB 2.056 40.134 38.000 0.129 0.000 1.238 103 I HN 0.583 nan 8.210 nan 0.000 0.424 104 D N 7.549 128.084 120.400 0.224 0.000 2.248 104 D HA 0.555 5.195 4.640 -0.000 0.000 0.246 104 D C -1.507 174.890 176.300 0.161 0.000 1.027 104 D CA 0.255 54.316 54.000 0.102 0.000 0.853 104 D CB 1.863 42.685 40.800 0.037 0.000 1.243 104 D HN 0.471 nan 8.370 nan 0.000 0.462 105 Y N -1.857 118.382 120.300 -0.101 0.000 2.604 105 Y HA 0.484 5.034 4.550 -0.000 0.000 0.331 105 Y C -1.059 174.690 175.900 -0.252 0.000 1.158 105 Y CA -1.536 56.475 58.100 -0.148 0.000 1.056 105 Y CB 0.411 38.837 38.460 -0.056 0.000 1.330 105 Y HN 0.108 nan 8.280 nan 0.000 0.457 106 F N 2.097 121.949 119.950 -0.163 0.000 2.506 106 F HA 0.282 4.809 4.527 0.000 0.000 0.351 106 F C 0.530 176.150 175.800 -0.300 0.000 1.136 106 F CA -0.251 57.517 58.000 -0.387 0.000 1.298 106 F CB 0.635 39.125 39.000 -0.849 0.000 1.145 106 F HN 0.380 nan 8.300 nan 0.000 0.593 107 L N 4.612 125.851 121.223 0.026 0.000 2.389 107 L HA 0.192 4.532 4.340 -0.000 0.000 0.265 107 L C -0.563 176.369 176.870 0.102 0.000 1.167 107 L CA -0.467 54.422 54.840 0.083 0.000 1.045 107 L CB -0.714 41.388 42.059 0.071 0.000 1.351 107 L HN 0.531 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.403 120.300 0.171 0.000 2.660 108 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 108 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 108 Y CB 0.000 38.510 38.460 0.083 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758