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 1i1a_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NFLNcYVSQF HPPQIEIELL KNGKKIPNIE DATA SEQUENCE MSDLSFSKDW SFYILAHTEF TPTETDVYAc RVKHVTLKEP KTVTWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.094 176.117 -0.038 0.000 1.063 1 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 1 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 2 Q N 5.413 125.243 119.800 0.050 0.000 2.352 2 Q HA 0.425 4.765 4.340 0.001 0.000 0.260 2 Q C -1.493 174.618 176.000 0.186 0.000 0.976 2 Q CA -0.362 55.540 55.803 0.165 0.000 0.881 2 Q CB 1.460 30.289 28.738 0.151 0.000 1.235 2 Q HN 0.381 nan 8.270 nan 0.000 0.419 3 K N 1.552 122.126 120.400 0.289 0.000 2.385 3 K HA 0.417 4.738 4.320 0.001 0.000 0.248 3 K C -0.951 175.803 176.600 0.256 0.000 0.955 3 K CA -0.852 55.576 56.287 0.234 0.000 0.816 3 K CB 2.384 35.011 32.500 0.213 0.000 1.250 3 K HN 0.642 nan 8.250 nan 0.000 0.434 4 T N 2.961 117.619 114.554 0.174 0.000 2.909 4 T HA 0.269 4.619 4.350 0.001 0.000 0.289 4 T C -2.448 172.305 174.700 0.089 0.000 1.005 4 T CA -1.467 60.712 62.100 0.133 0.000 1.084 4 T CB 1.045 69.978 68.868 0.108 0.000 0.975 4 T HN 0.238 nan 8.240 nan 0.000 0.509 5 P HA 0.196 nan 4.420 nan 0.000 0.268 5 P C -0.717 176.613 177.300 0.049 0.000 1.205 5 P CA -0.250 62.859 63.100 0.015 0.000 0.771 5 P CB 0.397 31.996 31.700 -0.169 0.000 0.858 6 Q N 2.915 122.759 119.800 0.073 0.000 2.509 6 Q HA 0.349 4.689 4.340 0.001 0.000 0.236 6 Q C -1.018 175.006 176.000 0.040 0.000 1.073 6 Q CA -0.024 55.810 55.803 0.052 0.000 0.867 6 Q CB -0.619 28.144 28.738 0.042 0.000 1.181 6 Q HN 0.338 nan 8.270 nan 0.000 0.526 7 I N 3.449 124.049 120.570 0.050 0.000 2.312 7 I HA 0.242 4.412 4.170 0.001 0.000 0.291 7 I C -0.119 176.068 176.117 0.116 0.000 1.031 7 I CA -0.187 61.151 61.300 0.063 0.000 1.293 7 I CB 0.824 38.848 38.000 0.041 0.000 1.403 7 I HN 0.405 nan 8.210 nan 0.000 0.484 8 Q N 5.922 125.826 119.800 0.173 0.000 2.274 8 Q HA 0.546 4.886 4.340 0.001 0.000 0.268 8 Q C -1.322 174.839 176.000 0.269 0.000 1.015 8 Q CA -0.770 55.187 55.803 0.256 0.000 0.775 8 Q CB 3.092 32.033 28.738 0.339 0.000 1.256 8 Q HN 0.413 nan 8.270 nan 0.000 0.442 9 V N 3.296 123.357 119.914 0.245 0.000 2.472 9 V HA 0.675 4.796 4.120 0.001 0.000 0.290 9 V C -0.773 175.497 176.094 0.293 0.000 1.037 9 V CA -0.616 61.754 62.300 0.118 0.000 0.908 9 V CB 0.136 32.032 31.823 0.122 0.000 0.985 9 V HN 0.768 nan 8.190 nan 0.000 0.454 10 Y N 1.280 121.571 120.300 -0.014 0.000 2.662 10 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 10 Y C -0.312 175.499 175.900 -0.149 0.000 1.185 10 Y CA -1.074 57.060 58.100 0.058 0.000 1.074 10 Y CB 0.931 39.458 38.460 0.111 0.000 1.330 10 Y HN 0.607 nan 8.280 nan 0.000 0.458 11 S N 1.276 117.075 115.700 0.166 0.000 2.672 11 S HA 0.442 4.913 4.470 0.001 0.000 0.276 11 S C 0.714 175.397 174.600 0.137 0.000 1.207 11 S CA -0.427 57.805 58.200 0.054 0.000 1.002 11 S CB 2.040 65.367 63.200 0.210 0.000 0.998 11 S HN 1.034 nan 8.310 nan 0.000 0.542 12 R N 0.286 120.804 120.500 0.029 0.000 2.093 12 R HA 0.046 4.386 4.340 0.001 0.000 0.224 12 R C 0.039 176.157 176.300 -0.303 0.000 1.101 12 R CA 0.862 56.849 56.100 -0.188 0.000 0.979 12 R CB -0.082 29.978 30.300 -0.399 0.000 0.877 12 R HN 0.786 nan 8.270 nan 0.000 0.441 13 H N -0.472 118.687 119.070 0.148 0.000 2.797 13 H HA 0.334 4.890 4.556 0.000 0.000 0.372 13 H C -2.461 172.953 175.328 0.145 0.000 1.168 13 H CA -2.820 53.299 56.048 0.118 0.000 1.163 13 H CB 1.414 31.242 29.762 0.110 0.000 1.778 13 H HN -0.029 nan 8.280 nan 0.000 0.551 14 P HA -0.029 nan 4.420 nan 0.000 0.260 14 P C -2.230 175.192 177.300 0.204 0.000 1.172 14 P CA -0.495 62.721 63.100 0.192 0.000 0.760 14 P CB -0.189 31.590 31.700 0.132 0.000 0.773 15 P HA 0.135 nan 4.420 nan 0.000 0.275 15 P C -0.694 176.688 177.300 0.135 0.000 1.227 15 P CA 0.110 63.353 63.100 0.238 0.000 0.781 15 P CB 1.058 33.024 31.700 0.444 0.000 0.906 16 E N 2.544 122.792 120.200 0.080 0.000 2.432 16 E HA 0.121 4.472 4.350 0.001 0.000 0.272 16 E C -0.641 175.966 176.600 0.011 0.000 0.937 16 E CA -0.650 55.775 56.400 0.042 0.000 0.812 16 E CB 0.478 30.196 29.700 0.029 0.000 1.377 16 E HN 0.307 nan 8.360 nan 0.000 0.399 17 N N 2.739 121.451 118.700 0.020 0.000 2.036 17 N HA -0.157 4.584 4.740 0.001 0.000 0.288 17 N C 0.860 176.362 175.510 -0.013 0.000 1.293 17 N CA 2.252 55.307 53.050 0.009 0.000 0.808 17 N CB 0.889 39.388 38.487 0.021 0.000 1.040 17 N HN 0.975 nan 8.380 nan 0.000 0.489 18 G N 2.245 111.025 108.800 -0.033 0.000 3.400 18 G HA2 -0.275 3.686 3.960 0.001 0.000 0.209 18 G HA3 -0.275 3.686 3.960 0.001 0.000 0.209 18 G C -0.354 174.504 174.900 -0.070 0.000 1.411 18 G CA -0.118 44.959 45.100 -0.038 0.000 0.917 18 G HN 0.563 nan 8.290 nan 0.000 0.570 19 K N 2.345 122.705 120.400 -0.068 0.000 2.469 19 K HA 0.386 4.706 4.320 0.001 0.000 0.274 19 K C -2.625 173.897 176.600 -0.130 0.000 0.983 19 K CA -1.477 54.765 56.287 -0.075 0.000 0.974 19 K CB -0.228 32.246 32.500 -0.044 0.000 0.913 19 K HN 0.268 nan 8.250 nan 0.000 0.493 20 P HA 0.134 nan 4.420 nan 0.000 0.267 20 P C -0.472 176.772 177.300 -0.093 0.000 1.205 20 P CA 0.176 63.192 63.100 -0.139 0.000 0.765 20 P CB 0.468 32.115 31.700 -0.087 0.000 0.828 21 N N 1.734 120.332 118.700 -0.171 0.000 3.344 21 N HA 0.649 5.390 4.740 0.001 0.000 0.296 21 N C -1.856 173.650 175.510 -0.006 0.000 1.571 21 N CA -0.521 52.586 53.050 0.096 0.000 0.844 21 N CB 0.926 39.459 38.487 0.076 0.000 1.718 21 N HN 0.048 nan 8.380 nan 0.000 0.589 22 F N 0.765 120.875 119.950 0.266 0.000 2.547 22 F HA 0.503 5.031 4.527 0.001 0.000 0.316 22 F C -0.868 174.845 175.800 -0.145 0.000 1.121 22 F CA -0.635 57.433 58.000 0.114 0.000 0.911 22 F CB 1.534 40.554 39.000 0.033 0.000 1.179 22 F HN 0.261 nan 8.300 nan 0.000 0.443 23 L N 4.604 125.582 121.223 -0.407 0.000 2.289 23 L HA 0.570 4.911 4.340 0.001 0.000 0.285 23 L C -0.881 175.713 176.870 -0.461 0.000 1.049 23 L CA -0.122 54.196 54.840 -0.871 0.000 0.804 23 L CB 0.547 41.701 42.059 -1.507 0.000 1.195 23 L HN 0.479 nan 8.230 nan 0.000 0.428 24 N N 3.384 121.761 118.700 -0.538 0.000 2.314 24 N HA 0.420 5.160 4.740 0.001 0.000 0.304 24 N C -1.535 173.659 175.510 -0.527 0.000 1.073 24 N CA -0.352 52.407 53.050 -0.486 0.000 0.822 24 N CB 1.943 39.993 38.487 -0.729 0.000 1.280 24 N HN 0.619 nan 8.380 nan 0.000 0.489 25 c N 3.461 121.900 118.600 -0.268 0.000 2.386 25 c HA 0.381 4.951 4.570 0.001 0.000 0.318 25 c C -0.980 173.139 174.090 0.047 0.000 1.128 25 c CA -0.760 55.490 56.329 -0.131 0.000 1.438 25 c CB -1.436 41.030 42.510 -0.073 0.000 1.987 25 c HN 0.652 nan 8.230 nan 0.000 0.426 26 Y N 5.693 125.960 120.300 -0.055 0.000 2.425 26 Y HA 0.573 5.123 4.550 0.001 0.000 0.347 26 Y C -0.307 175.672 175.900 0.131 0.000 0.976 26 Y CA -0.289 57.860 58.100 0.081 0.000 1.190 26 Y CB 0.973 39.547 38.460 0.191 0.000 1.136 26 Y HN 0.517 nan 8.280 nan 0.000 0.517 27 V N 6.933 126.816 119.914 -0.052 0.000 2.334 27 V HA 0.518 4.638 4.120 0.001 0.000 0.281 27 V C -0.262 175.819 176.094 -0.022 0.000 1.016 27 V CA -0.323 61.961 62.300 -0.027 0.000 0.832 27 V CB 0.535 32.387 31.823 0.049 0.000 0.999 27 V HN 0.834 nan 8.190 nan 0.000 0.439 28 S N 2.998 118.634 115.700 -0.108 0.000 2.740 28 S HA 0.638 5.108 4.470 0.001 0.000 0.300 28 S C -0.249 174.394 174.600 0.072 0.000 1.147 28 S CA -0.665 57.479 58.200 -0.094 0.000 0.871 28 S CB 1.951 64.920 63.200 -0.385 0.000 1.173 28 S HN 0.487 nan 8.310 nan 0.000 0.510 29 Q N -0.819 118.980 119.800 -0.001 0.000 2.494 29 Q HA -0.161 4.179 4.340 0.001 0.000 0.266 29 Q C -0.510 175.559 176.000 0.115 0.000 1.053 29 Q CA 1.226 57.056 55.803 0.044 0.000 1.029 29 Q CB -2.555 26.223 28.738 0.066 0.000 1.423 29 Q HN 0.757 nan 8.270 nan 0.000 0.516 30 F N -2.134 117.860 119.950 0.073 0.000 2.557 30 F HA 0.896 5.423 4.527 0.001 0.000 0.336 30 F C 0.127 176.072 175.800 0.243 0.000 1.058 30 F CA -1.113 56.915 58.000 0.047 0.000 0.988 30 F CB 1.617 40.478 39.000 -0.232 0.000 1.275 30 F HN 0.027 nan 8.300 nan 0.000 0.488 31 H N 0.564 119.911 119.070 0.461 0.000 3.139 31 H HA 0.281 4.837 4.556 0.001 0.000 0.325 31 H C -3.169 172.445 175.328 0.477 0.000 1.146 31 H CA -1.349 54.969 56.048 0.449 0.000 1.351 31 H CB 2.811 32.742 29.762 0.282 0.000 2.005 31 H HN 0.520 nan 8.280 nan 0.000 0.517 32 P HA 0.158 nan 4.420 nan 0.000 0.277 32 P C -2.201 175.161 177.300 0.103 0.000 1.276 32 P CA -1.081 62.089 63.100 0.117 0.000 0.788 32 P CB 0.920 32.705 31.700 0.141 0.000 1.114 33 P HA -0.058 nan 4.420 nan 0.000 0.225 33 P C 0.205 177.483 177.300 -0.036 0.000 1.156 33 P CA 1.032 63.926 63.100 -0.343 0.000 0.787 33 P CB 0.109 31.151 31.700 -1.098 0.000 0.802 34 Q N 0.618 120.399 119.800 -0.033 0.000 2.247 34 Q HA 0.310 4.651 4.340 0.001 0.000 0.288 34 Q C 0.182 176.196 176.000 0.024 0.000 1.079 34 Q CA 0.999 56.789 55.803 -0.023 0.000 0.932 34 Q CB -0.088 28.625 28.738 -0.043 0.000 1.133 34 Q HN 0.275 nan 8.270 nan 0.000 0.377 35 I N 0.870 121.422 120.570 -0.031 0.000 3.093 35 I HA 0.338 4.508 4.170 0.001 0.000 0.308 35 I C -1.280 174.787 176.117 -0.083 0.000 1.303 35 I CA -0.719 60.530 61.300 -0.085 0.000 0.975 35 I CB 2.157 39.950 38.000 -0.345 0.000 1.286 35 I HN 0.500 nan 8.210 nan 0.000 0.459 36 E N 6.005 126.153 120.200 -0.088 0.000 2.216 36 E HA 0.553 4.903 4.350 0.001 0.000 0.260 36 E C -1.470 175.086 176.600 -0.075 0.000 0.880 36 E CA -0.488 55.874 56.400 -0.064 0.000 0.765 36 E CB 2.529 32.202 29.700 -0.044 0.000 1.174 36 E HN 0.348 nan 8.360 nan 0.000 0.417 37 I N 2.957 123.491 120.570 -0.061 0.000 2.498 37 I HA 0.295 4.465 4.170 0.001 0.000 0.290 37 I C -0.414 175.681 176.117 -0.036 0.000 1.032 37 I CA -0.610 60.657 61.300 -0.055 0.000 1.073 37 I CB 1.847 39.816 38.000 -0.052 0.000 1.251 37 I HN 0.466 nan 8.210 nan 0.000 0.426 38 E N 6.581 126.762 120.200 -0.031 0.000 2.390 38 E HA 0.658 5.009 4.350 0.001 0.000 0.277 38 E C -1.664 174.923 176.600 -0.022 0.000 0.939 38 E CA -0.997 55.388 56.400 -0.026 0.000 0.769 38 E CB 2.524 32.212 29.700 -0.021 0.000 1.251 38 E HN 0.358 nan 8.360 nan 0.000 0.450 39 L N 1.803 123.011 121.223 -0.025 0.000 2.360 39 L HA 0.607 4.948 4.340 0.001 0.000 0.271 39 L C -0.319 176.553 176.870 0.005 0.000 1.057 39 L CA -0.936 53.892 54.840 -0.019 0.000 0.803 39 L CB 0.724 42.754 42.059 -0.047 0.000 1.207 39 L HN 0.420 nan 8.230 nan 0.000 0.445 40 L N 1.507 122.747 121.223 0.028 0.000 2.376 40 L HA 0.595 4.936 4.340 0.001 0.000 0.258 40 L C -0.724 176.150 176.870 0.007 0.000 1.013 40 L CA -0.812 54.038 54.840 0.017 0.000 0.822 40 L CB 2.317 44.380 42.059 0.007 0.000 1.388 40 L HN 0.460 nan 8.230 nan 0.000 0.413 41 K N 1.657 122.014 120.400 -0.071 0.000 2.604 41 K HA 0.320 4.640 4.320 0.001 0.000 0.247 41 K C -0.439 176.052 176.600 -0.183 0.000 0.956 41 K CA -0.383 55.751 56.287 -0.255 0.000 0.896 41 K CB 0.615 32.989 32.500 -0.210 0.000 1.131 41 K HN 0.702 nan 8.250 nan 0.000 0.440 42 N N 2.667 121.257 118.700 -0.183 0.000 2.713 42 N HA -0.235 4.505 4.740 0.001 0.000 0.251 42 N C 0.541 176.019 175.510 -0.054 0.000 1.117 42 N CA 1.707 54.697 53.050 -0.099 0.000 0.770 42 N CB -0.898 37.531 38.487 -0.098 0.000 1.137 42 N HN 1.053 nan 8.380 nan 0.000 0.566 43 G N -0.828 107.945 108.800 -0.044 0.000 2.316 43 G HA2 -0.258 3.702 3.960 0.001 0.000 0.203 43 G HA3 -0.258 3.702 3.960 0.001 0.000 0.203 43 G C -0.034 174.854 174.900 -0.020 0.000 0.999 43 G CA 0.376 45.462 45.100 -0.022 0.000 0.649 43 G HN 0.534 nan 8.290 nan 0.000 0.489 44 K N 0.956 121.340 120.400 -0.028 0.000 2.087 44 K HA 0.545 4.866 4.320 0.001 0.000 0.255 44 K C 0.173 176.766 176.600 -0.012 0.000 0.988 44 K CA -0.730 55.546 56.287 -0.019 0.000 0.915 44 K CB 0.692 33.181 32.500 -0.019 0.000 1.043 44 K HN -0.002 nan 8.250 nan 0.000 0.457 45 K N 4.451 124.846 120.400 -0.009 0.000 2.054 45 K HA 0.093 4.414 4.320 0.001 0.000 0.242 45 K C -0.347 176.251 176.600 -0.003 0.000 1.157 45 K CA -0.115 56.168 56.287 -0.006 0.000 1.079 45 K CB -0.458 32.037 32.500 -0.009 0.000 1.331 45 K HN 0.509 nan 8.250 nan 0.000 0.317 46 I N 6.339 126.913 120.570 0.006 0.000 2.996 46 I HA -0.142 4.028 4.170 0.001 0.000 0.310 46 I C -1.596 174.520 176.117 -0.002 0.000 1.225 46 I CA -0.472 60.838 61.300 0.017 0.000 1.442 46 I CB -0.100 37.922 38.000 0.038 0.000 1.334 46 I HN 0.459 nan 8.210 nan 0.000 0.550 47 P HA 0.280 nan 4.420 nan 0.000 0.290 47 P C -0.994 176.294 177.300 -0.021 0.000 1.302 47 P CA -0.553 62.539 63.100 -0.013 0.000 0.893 47 P CB 1.224 32.919 31.700 -0.009 0.000 1.272 48 N N -0.895 117.789 118.700 -0.026 0.000 2.758 48 N HA -0.136 4.604 4.740 0.001 0.000 0.248 48 N C 0.248 175.724 175.510 -0.057 0.000 1.076 48 N CA 0.719 53.749 53.050 -0.033 0.000 0.696 48 N CB -1.989 36.484 38.487 -0.023 0.000 0.979 48 N HN 0.539 nan 8.380 nan 0.000 0.550 49 I N -2.446 118.082 120.570 -0.070 0.000 2.713 49 I HA 0.387 4.558 4.170 0.001 0.000 0.300 49 I C 0.527 176.553 176.117 -0.151 0.000 1.009 49 I CA -0.558 60.671 61.300 -0.119 0.000 1.305 49 I CB 0.989 38.926 38.000 -0.104 0.000 1.430 49 I HN -0.065 nan 8.210 nan 0.000 0.546 50 E N 4.989 125.015 120.200 -0.290 0.000 2.222 50 E HA 0.585 4.935 4.350 0.001 0.000 0.272 50 E C -0.998 175.485 176.600 -0.195 0.000 0.982 50 E CA -0.901 55.329 56.400 -0.283 0.000 0.842 50 E CB 2.096 31.534 29.700 -0.437 0.000 1.144 50 E HN 0.542 nan 8.360 nan 0.000 0.397 51 M N 1.698 121.279 119.600 -0.031 0.000 2.326 51 M HA 0.223 4.704 4.480 0.001 0.000 0.292 51 M C -0.308 176.062 176.300 0.117 0.000 1.081 51 M CA -0.802 54.539 55.300 0.069 0.000 0.919 51 M CB 2.163 34.790 32.600 0.046 0.000 1.634 51 M HN 0.590 nan 8.290 nan 0.000 0.451 52 S N 0.907 116.710 115.700 0.173 0.000 2.596 52 S HA 0.216 4.687 4.470 0.001 0.000 0.260 52 S C -0.231 174.438 174.600 0.115 0.000 1.336 52 S CA -0.582 57.708 58.200 0.150 0.000 0.993 52 S CB 0.521 63.822 63.200 0.168 0.000 0.923 52 S HN 0.583 nan 8.310 nan 0.000 0.567 53 D N 0.621 121.074 120.400 0.089 0.000 2.443 53 D HA 0.195 4.836 4.640 0.001 0.000 0.239 53 D C -0.071 176.267 176.300 0.064 0.000 1.136 53 D CA -0.188 53.848 54.000 0.060 0.000 0.879 53 D CB 0.203 41.023 40.800 0.033 0.000 1.195 53 D HN 0.450 nan 8.370 nan 0.000 0.443 54 L N 2.096 123.353 121.223 0.057 0.000 2.410 54 L HA 0.198 4.539 4.340 0.001 0.000 0.273 54 L C 0.256 177.114 176.870 -0.019 0.000 1.144 54 L CA 0.773 55.653 54.840 0.067 0.000 0.863 54 L CB 0.546 42.656 42.059 0.084 0.000 1.140 54 L HN 0.269 nan 8.230 nan 0.000 0.463 55 S N 3.764 119.322 115.700 -0.236 0.000 2.851 55 S HA 0.906 5.377 4.470 0.001 0.000 0.317 55 S C -1.217 172.842 174.600 -0.902 0.000 1.144 55 S CA -0.453 57.343 58.200 -0.674 0.000 0.862 55 S CB 1.009 63.671 63.200 -0.897 0.000 1.259 55 S HN 0.505 nan 8.310 nan 0.000 0.564 56 F N -0.761 118.608 119.950 -0.969 0.000 2.678 56 F HA 0.780 5.307 4.527 0.001 0.000 0.308 56 F C -0.380 175.207 175.800 -0.355 0.000 1.118 56 F CA -0.954 56.577 58.000 -0.781 0.000 0.959 56 F CB 0.662 39.054 39.000 -1.012 0.000 1.305 56 F HN 0.390 nan 8.300 nan 0.000 0.443 57 S N 1.103 116.880 115.700 0.127 0.000 2.646 57 S HA 0.307 4.778 4.470 0.001 0.000 0.273 57 S C 0.958 175.498 174.600 -0.100 0.000 1.168 57 S CA -0.885 57.370 58.200 0.091 0.000 1.013 57 S CB 0.709 63.961 63.200 0.087 0.000 1.098 57 S HN 0.621 nan 8.310 nan 0.000 0.544 58 K N 1.630 121.931 120.400 -0.166 0.000 2.280 58 K HA -0.116 4.205 4.320 0.001 0.000 0.202 58 K C 1.164 177.473 176.600 -0.484 0.000 1.047 58 K CA 1.141 57.228 56.287 -0.332 0.000 0.942 58 K CB -0.498 31.892 32.500 -0.183 0.000 0.739 58 K HN 0.699 nan 8.250 nan 0.000 0.457 59 D N -1.422 118.823 120.400 -0.259 0.000 2.340 59 D HA -0.143 4.497 4.640 0.001 0.000 0.220 59 D C 0.008 176.309 176.300 0.001 0.000 1.039 59 D CA -0.087 53.852 54.000 -0.102 0.000 0.866 59 D CB -0.213 40.591 40.800 0.008 0.000 0.913 59 D HN 0.253 nan 8.370 nan 0.000 0.523 60 W N 0.748 121.963 121.300 -0.142 0.000 2.046 60 W HA -0.254 4.406 4.660 0.001 0.000 0.263 60 W C 0.209 176.495 176.519 -0.387 0.000 1.048 60 W CA 0.469 57.577 57.345 -0.395 0.000 0.474 60 W CB -2.690 26.562 29.460 -0.347 0.000 2.069 60 W HN 0.170 nan 8.180 nan 0.000 1.264 61 S N 0.202 115.862 115.700 -0.066 0.000 2.562 61 S HA 0.678 5.148 4.470 0.001 0.000 0.275 61 S C -0.342 174.062 174.600 -0.326 0.000 1.281 61 S CA -0.743 57.407 58.200 -0.082 0.000 1.045 61 S CB 0.938 64.147 63.200 0.015 0.000 0.962 61 S HN 0.065 nan 8.310 nan 0.000 0.503 62 F N 2.490 122.176 119.950 -0.439 0.000 2.396 62 F HA 0.446 4.974 4.527 0.000 0.000 0.343 62 F C 0.146 175.481 175.800 -0.775 0.000 1.104 62 F CA -0.608 56.983 58.000 -0.681 0.000 1.161 62 F CB 0.719 39.163 39.000 -0.927 0.000 1.146 62 F HN 0.705 nan 8.300 nan 0.000 0.522 63 Y N 2.594 122.787 120.300 -0.178 0.000 2.425 63 Y HA 0.829 5.379 4.550 0.000 0.000 0.344 63 Y C -1.262 174.697 175.900 0.098 0.000 0.969 63 Y CA -2.176 55.863 58.100 -0.102 0.000 1.052 63 Y CB 1.221 39.644 38.460 -0.061 0.000 1.215 63 Y HN 0.596 nan 8.280 nan 0.000 0.451 64 I N 4.219 125.026 120.570 0.394 0.000 2.827 64 I HA 0.527 4.697 4.170 0.001 0.000 0.298 64 I C -2.186 174.159 176.117 0.381 0.000 1.235 64 I CA -1.334 60.194 61.300 0.380 0.000 1.021 64 I CB 2.353 40.536 38.000 0.306 0.000 1.259 64 I HN 0.796 nan 8.210 nan 0.000 0.427 65 L N 7.027 128.457 121.223 0.346 0.000 2.305 65 L HA 0.813 5.153 4.340 0.001 0.000 0.284 65 L C -0.682 176.329 176.870 0.235 0.000 1.013 65 L CA -0.053 54.966 54.840 0.300 0.000 0.819 65 L CB 1.378 43.569 42.059 0.220 0.000 1.227 65 L HN 0.627 nan 8.230 nan 0.000 0.417 66 A N 5.092 128.012 122.820 0.168 0.000 2.288 66 A HA 0.752 5.073 4.320 0.001 0.000 0.320 66 A C -1.089 176.557 177.584 0.103 0.000 1.217 66 A CA -0.355 51.746 52.037 0.107 0.000 0.840 66 A CB 0.212 19.230 19.000 0.030 0.000 1.179 66 A HN 0.889 nan 8.150 nan 0.000 0.504 67 H N 0.192 119.227 119.070 -0.060 0.000 3.038 67 H HA 0.778 5.334 4.556 0.000 0.000 0.362 67 H C -1.614 173.690 175.328 -0.039 0.000 1.167 67 H CA -0.268 55.727 56.048 -0.089 0.000 1.197 67 H CB 1.345 31.062 29.762 -0.074 0.000 1.840 67 H HN 0.560 nan 8.280 nan 0.000 0.540 68 T N 1.008 115.513 114.554 -0.082 0.000 2.841 68 T HA 0.324 4.675 4.350 0.001 0.000 0.296 68 T C -0.911 173.744 174.700 -0.075 0.000 1.166 68 T CA -0.632 61.412 62.100 -0.093 0.000 1.007 68 T CB 1.965 70.766 68.868 -0.113 0.000 1.253 68 T HN 0.700 nan 8.240 nan 0.000 0.511 69 E N 0.901 121.029 120.200 -0.120 0.000 2.349 69 E HA 0.584 4.934 4.350 0.001 0.000 0.265 69 E C -0.738 175.839 176.600 -0.038 0.000 1.064 69 E CA -0.330 55.900 56.400 -0.285 0.000 0.886 69 E CB 0.698 30.161 29.700 -0.396 0.000 1.036 69 E HN 0.443 nan 8.360 nan 0.000 0.413 70 F N -1.690 118.032 119.950 -0.380 0.000 2.858 70 F HA 0.541 5.069 4.527 0.000 0.000 0.319 70 F C -1.646 174.011 175.800 -0.237 0.000 1.166 70 F CA -1.254 56.579 58.000 -0.279 0.000 0.899 70 F CB 0.900 39.625 39.000 -0.459 0.000 1.332 70 F HN 0.289 nan 8.300 nan 0.000 0.461 71 T N 0.283 114.506 114.554 -0.553 0.000 3.050 71 T HA 0.636 4.987 4.350 0.001 0.000 0.310 71 T C -3.211 171.236 174.700 -0.421 0.000 0.978 71 T CA -1.609 60.148 62.100 -0.572 0.000 1.013 71 T CB 1.435 70.165 68.868 -0.229 0.000 1.000 71 T HN 0.539 nan 8.240 nan 0.000 0.447 72 P HA 0.357 nan 4.420 nan 0.000 0.270 72 P C -0.252 177.083 177.300 0.057 0.000 1.221 72 P CA 0.198 63.261 63.100 -0.060 0.000 0.788 72 P CB 0.381 32.089 31.700 0.014 0.000 0.904 73 T N -3.008 111.638 114.554 0.152 0.000 3.128 73 T HA 0.158 4.508 4.350 0.001 0.000 0.363 73 T C 0.425 175.186 174.700 0.101 0.000 1.610 73 T CA -0.823 61.334 62.100 0.096 0.000 1.126 73 T CB 0.945 69.864 68.868 0.086 0.000 1.416 73 T HN 0.202 nan 8.240 nan 0.000 0.480 74 E N 1.219 121.455 120.200 0.059 0.000 2.333 74 E HA -0.154 4.196 4.350 0.001 0.000 0.200 74 E C 1.984 178.611 176.600 0.045 0.000 1.010 74 E CA 2.122 58.548 56.400 0.043 0.000 0.841 74 E CB -0.195 29.519 29.700 0.023 0.000 0.757 74 E HN 0.897 nan 8.360 nan 0.000 0.508 75 T N -1.474 113.110 114.554 0.051 0.000 2.898 75 T HA -0.026 4.324 4.350 0.001 0.000 0.241 75 T C 0.697 175.420 174.700 0.038 0.000 1.024 75 T CA -0.200 61.921 62.100 0.035 0.000 1.174 75 T CB -0.238 68.644 68.868 0.022 0.000 0.873 75 T HN -0.160 nan 8.240 nan 0.000 0.422 76 D N 3.475 123.903 120.400 0.047 0.000 2.502 76 D HA 0.269 4.910 4.640 0.001 0.000 0.249 76 D C 0.082 176.392 176.300 0.016 0.000 1.188 76 D CA 0.148 54.135 54.000 -0.021 0.000 0.890 76 D CB 1.106 41.889 40.800 -0.029 0.000 1.140 76 D HN 0.478 nan 8.370 nan 0.000 0.505 77 V N 1.935 121.804 119.914 -0.075 0.000 2.398 77 V HA 0.486 4.607 4.120 0.001 0.000 0.286 77 V C -1.138 174.925 176.094 -0.051 0.000 1.026 77 V CA -0.684 61.654 62.300 0.063 0.000 0.868 77 V CB 0.698 32.561 31.823 0.066 0.000 0.982 77 V HN 0.295 nan 8.190 nan 0.000 0.443 78 Y N 4.051 124.524 120.300 0.290 0.000 2.420 78 Y HA 0.895 5.445 4.550 0.001 0.000 0.334 78 Y C 0.550 176.556 175.900 0.176 0.000 1.094 78 Y CA 0.095 58.312 58.100 0.194 0.000 1.126 78 Y CB 2.205 40.744 38.460 0.132 0.000 1.217 78 Y HN 1.124 nan 8.280 nan 0.000 0.462 79 A N 0.920 123.865 122.820 0.209 0.000 2.609 79 A HA 0.645 4.965 4.320 0.001 0.000 0.291 79 A C -1.791 175.836 177.584 0.071 0.000 1.096 79 A CA -0.740 51.385 52.037 0.146 0.000 0.684 79 A CB 1.065 20.133 19.000 0.114 0.000 1.282 79 A HN 0.832 nan 8.150 nan 0.000 0.412 80 c N 0.748 119.380 118.600 0.054 0.000 2.411 80 c HA 0.880 5.450 4.570 0.001 0.000 0.330 80 c C -0.012 174.089 174.090 0.017 0.000 1.224 80 c CA -0.378 55.961 56.329 0.017 0.000 1.770 80 c CB 0.552 43.065 42.510 0.005 0.000 2.297 80 c HN 0.848 nan 8.230 nan 0.000 0.507 81 R N 3.835 124.336 120.500 0.001 0.000 2.502 81 R HA 0.670 5.010 4.340 0.001 0.000 0.300 81 R C -1.131 175.157 176.300 -0.021 0.000 0.984 81 R CA -0.320 55.778 56.100 -0.003 0.000 0.882 81 R CB 1.782 32.082 30.300 0.000 0.000 1.180 81 R HN 0.773 nan 8.270 nan 0.000 0.444 82 V N 0.879 120.776 119.914 -0.028 0.000 2.864 82 V HA 0.678 4.799 4.120 0.001 0.000 0.314 82 V C -1.156 174.916 176.094 -0.037 0.000 1.073 82 V CA -0.848 61.420 62.300 -0.054 0.000 0.956 82 V CB 2.115 33.877 31.823 -0.102 0.000 1.023 82 V HN 0.720 nan 8.190 nan 0.000 0.435 83 K N 3.967 124.344 120.400 -0.039 0.000 2.413 83 K HA 0.582 4.902 4.320 0.001 0.000 0.257 83 K C -1.066 175.547 176.600 0.021 0.000 0.946 83 K CA -0.581 55.699 56.287 -0.012 0.000 0.823 83 K CB 1.445 33.932 32.500 -0.021 0.000 1.109 83 K HN 0.976 nan 8.250 nan 0.000 0.427 84 H N 1.235 120.250 119.070 -0.092 0.000 2.990 84 H HA 0.129 4.685 4.556 0.001 0.000 0.343 84 H C 0.718 176.019 175.328 -0.045 0.000 1.270 84 H CA -0.627 55.362 56.048 -0.098 0.000 1.118 84 H CB 1.801 31.477 29.762 -0.143 0.000 1.861 84 H HN 0.313 nan 8.280 nan 0.000 0.544 85 V N 0.050 119.600 119.914 -0.607 0.000 2.358 85 V HA -0.179 3.941 4.120 0.001 0.000 0.246 85 V C 2.269 178.295 176.094 -0.113 0.000 1.047 85 V CA 2.247 64.360 62.300 -0.311 0.000 1.035 85 V CB -1.730 29.906 31.823 -0.311 0.000 0.658 85 V HN 0.856 nan 8.190 nan 0.000 0.452 86 T N -1.698 112.861 114.554 0.009 0.000 3.025 86 T HA 0.013 4.363 4.350 0.001 0.000 0.270 86 T C 0.511 175.278 174.700 0.112 0.000 1.126 86 T CA 0.580 62.768 62.100 0.146 0.000 1.105 86 T CB -0.630 68.412 68.868 0.289 0.000 0.884 86 T HN 0.258 nan 8.240 nan 0.000 0.522 87 L N 1.402 122.682 121.223 0.096 0.000 2.275 87 L HA 0.534 4.875 4.340 0.001 0.000 0.288 87 L C 1.173 178.060 176.870 0.028 0.000 1.046 87 L CA -0.402 54.475 54.840 0.062 0.000 0.805 87 L CB 1.668 43.765 42.059 0.063 0.000 1.193 87 L HN -0.065 nan 8.230 nan 0.000 0.426 88 K N 1.979 122.393 120.400 0.024 0.000 2.001 88 K HA 0.023 4.344 4.320 0.001 0.000 0.208 88 K C 0.332 176.937 176.600 0.009 0.000 1.048 88 K CA 1.502 57.797 56.287 0.013 0.000 0.932 88 K CB 0.363 32.872 32.500 0.015 0.000 0.715 88 K HN 0.580 nan 8.250 nan 0.000 0.437 89 E N -0.344 119.864 120.200 0.012 0.000 2.316 89 E HA 0.350 4.700 4.350 0.001 0.000 0.258 89 E C -2.438 174.168 176.600 0.010 0.000 0.952 89 E CA -2.420 53.985 56.400 0.008 0.000 0.818 89 E CB 0.556 30.261 29.700 0.009 0.000 1.260 89 E HN -0.085 nan 8.360 nan 0.000 0.416 90 P HA 0.166 nan 4.420 nan 0.000 0.282 90 P C -0.552 176.754 177.300 0.009 0.000 1.274 90 P CA -0.127 62.976 63.100 0.005 0.000 0.770 90 P CB 0.526 32.226 31.700 -0.001 0.000 0.867 91 K N 2.471 122.877 120.400 0.010 0.000 2.298 91 K HA 0.310 4.630 4.320 0.001 0.000 0.280 91 K C -0.657 175.952 176.600 0.015 0.000 1.032 91 K CA 0.057 56.353 56.287 0.015 0.000 0.958 91 K CB 0.290 32.800 32.500 0.018 0.000 0.978 91 K HN 0.317 nan 8.250 nan 0.000 0.472 92 T N 3.473 118.041 114.554 0.024 0.000 2.833 92 T HA 0.244 4.594 4.350 0.001 0.000 0.297 92 T C -1.020 173.708 174.700 0.045 0.000 1.015 92 T CA -0.608 61.510 62.100 0.030 0.000 0.963 92 T CB 1.211 70.096 68.868 0.028 0.000 0.955 92 T HN 0.279 nan 8.240 nan 0.000 0.449 93 V N 4.284 124.231 119.914 0.056 0.000 2.370 93 V HA 0.375 4.496 4.120 0.001 0.000 0.279 93 V C 0.607 176.766 176.094 0.108 0.000 1.029 93 V CA -0.459 61.889 62.300 0.080 0.000 0.870 93 V CB 1.617 33.492 31.823 0.086 0.000 0.984 93 V HN 0.897 nan 8.190 nan 0.000 0.451 94 T N 4.999 119.625 114.554 0.119 0.000 2.845 94 T HA 0.197 4.548 4.350 0.001 0.000 0.288 94 T C -0.420 174.421 174.700 0.235 0.000 0.980 94 T CA -0.196 61.999 62.100 0.160 0.000 1.071 94 T CB 0.569 69.505 68.868 0.114 0.000 0.941 94 T HN 0.654 nan 8.240 nan 0.000 0.487 95 W N 3.992 125.345 121.300 0.088 0.000 2.223 95 W HA 0.213 4.874 4.660 0.001 0.000 0.334 95 W C -0.118 176.466 176.519 0.108 0.000 1.334 95 W CA -0.614 56.792 57.345 0.101 0.000 1.246 95 W CB 0.125 29.660 29.460 0.125 0.000 1.184 95 W HN 0.451 nan 8.180 nan 0.000 0.563 96 D N 5.929 126.218 120.400 -0.184 0.000 2.460 96 D HA 0.178 4.818 4.640 0.001 0.000 0.232 96 D C 1.064 176.969 176.300 -0.658 0.000 1.079 96 D CA -0.349 53.445 54.000 -0.344 0.000 0.864 96 D CB 0.697 41.460 40.800 -0.061 0.000 1.048 96 D HN 0.565 nan 8.370 nan 0.000 0.523 97 R N 2.172 122.074 120.500 -0.997 0.000 2.407 97 R HA -0.174 4.167 4.340 0.001 0.000 0.241 97 R C 0.065 176.233 176.300 -0.220 0.000 1.180 97 R CA 1.234 56.839 56.100 -0.825 0.000 1.048 97 R CB 0.121 30.053 30.300 -0.613 0.000 0.847 97 R HN 0.399 nan 8.270 nan 0.000 0.488 98 D N -0.909 119.410 120.400 -0.134 0.000 2.360 98 D HA 0.093 4.733 4.640 0.001 0.000 0.210 98 D C 0.653 176.986 176.300 0.054 0.000 1.047 98 D CA 0.342 54.331 54.000 -0.018 0.000 0.854 98 D CB 0.345 41.127 40.800 -0.030 0.000 0.936 98 D HN 0.059 nan 8.370 nan 0.000 0.514 99 M N 0.000 119.669 119.600 0.115 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.393 55.300 0.155 0.000 0.988 99 M CB 0.000 32.727 32.600 0.211 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411