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 2erj_1_D DATA FIRST_RESID 3 DATA SEQUENCE TSSSTKKTQL QLEHLLLDLQ MILNGINNYK NPKLTRMLTF KFYMPKKATE DATA SEQUENCE LKHLQcLEEE LKPLEEVLNL AQSKNFHLRP RDLISNINVI VLELKGSETT DATA SEQUENCE FMcEYADETA TIVEFLNRWI TFAQSIISTL T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.693 174.700 -0.011 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 3 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 4 S N 2.820 118.513 115.700 -0.010 0.000 2.355 4 S HA -0.090 4.380 4.470 0.000 0.000 0.222 4 S C 2.368 176.961 174.600 -0.012 0.000 1.031 4 S CA 2.025 60.218 58.200 -0.011 0.000 0.993 4 S CB -1.035 62.159 63.200 -0.009 0.000 0.859 4 S HN 1.113 nan 8.310 nan 0.000 0.453 5 S N 3.252 118.945 115.700 -0.012 0.000 2.353 5 S HA -0.182 4.289 4.470 0.000 0.000 0.222 5 S C 2.187 176.777 174.600 -0.017 0.000 1.035 5 S CA 1.745 59.937 58.200 -0.013 0.000 1.025 5 S CB -1.485 61.708 63.200 -0.012 0.000 0.902 5 S HN 0.809 nan 8.310 nan 0.000 0.440 6 S N 0.900 116.591 115.700 -0.016 0.000 2.383 6 S HA -0.119 4.352 4.470 0.000 0.000 0.229 6 S C 1.976 176.564 174.600 -0.020 0.000 1.030 6 S CA 1.583 59.773 58.200 -0.017 0.000 1.002 6 S CB -1.613 61.578 63.200 -0.014 0.000 0.829 6 S HN 0.594 nan 8.310 nan 0.000 0.467 7 T N 1.322 115.865 114.554 -0.018 0.000 2.788 7 T HA 0.020 4.370 4.350 0.000 0.000 0.268 7 T C 1.832 176.518 174.700 -0.023 0.000 1.044 7 T CA 1.608 63.696 62.100 -0.020 0.000 1.139 7 T CB -0.251 68.606 68.868 -0.018 0.000 0.867 7 T HN 0.378 nan 8.240 nan 0.000 0.454 8 K N 1.044 121.431 120.400 -0.022 0.000 2.186 8 K HA 0.168 4.488 4.320 0.000 0.000 0.202 8 K C 2.181 178.760 176.600 -0.034 0.000 1.052 8 K CA 0.954 57.227 56.287 -0.024 0.000 0.965 8 K CB -0.044 32.445 32.500 -0.019 0.000 0.746 8 K HN 0.119 nan 8.250 nan 0.000 0.457 9 K N -0.533 119.846 120.400 -0.036 0.000 2.097 9 K HA -0.095 4.225 4.320 0.000 0.000 0.206 9 K C 1.438 178.005 176.600 -0.055 0.000 1.049 9 K CA 1.730 57.988 56.287 -0.049 0.000 0.933 9 K CB 0.030 32.507 32.500 -0.038 0.000 0.717 9 K HN 0.140 nan 8.250 nan 0.000 0.442 10 T N 0.650 115.181 114.554 -0.039 0.000 2.812 10 T HA -0.138 4.212 4.350 0.000 0.000 0.264 10 T C 1.755 176.434 174.700 -0.036 0.000 1.042 10 T CA 1.017 63.096 62.100 -0.034 0.000 1.140 10 T CB -0.096 68.757 68.868 -0.024 0.000 0.870 10 T HN 0.334 nan 8.240 nan 0.000 0.445 11 Q N 0.110 119.890 119.800 -0.034 0.000 2.045 11 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 11 Q C 2.225 178.209 176.000 -0.027 0.000 0.991 11 Q CA 1.381 57.168 55.803 -0.027 0.000 0.851 11 Q CB -0.279 28.446 28.738 -0.022 0.000 0.911 11 Q HN 0.272 nan 8.270 nan 0.000 0.418 12 L N 0.891 122.082 121.223 -0.054 0.000 2.017 12 L HA -0.220 4.120 4.340 0.000 0.000 0.208 12 L C 2.142 178.902 176.870 -0.182 0.000 1.073 12 L CA 1.888 56.665 54.840 -0.105 0.000 0.745 12 L CB -0.774 41.191 42.059 -0.156 0.000 0.894 12 L HN 0.317 nan 8.230 nan 0.000 0.432 13 Q N -1.077 118.630 119.800 -0.156 0.000 2.096 13 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 13 Q C 2.325 178.322 176.000 -0.005 0.000 0.982 13 Q CA 1.655 57.388 55.803 -0.116 0.000 0.850 13 Q CB -0.235 28.462 28.738 -0.068 0.000 0.901 13 Q HN 0.489 nan 8.270 nan 0.000 0.422 14 L N 0.484 121.712 121.223 0.008 0.000 2.027 14 L HA -0.203 4.137 4.340 0.000 0.000 0.206 14 L C 2.560 179.474 176.870 0.073 0.000 1.074 14 L CA 1.251 56.116 54.840 0.042 0.000 0.745 14 L CB -0.396 41.670 42.059 0.012 0.000 0.898 14 L HN 0.321 nan 8.230 nan 0.000 0.433 15 E N -0.388 119.858 120.200 0.077 0.000 2.070 15 E HA -0.291 4.059 4.350 0.000 0.000 0.197 15 E C 2.067 178.779 176.600 0.187 0.000 1.004 15 E CA 1.638 58.108 56.400 0.118 0.000 0.805 15 E CB -0.103 29.675 29.700 0.129 0.000 0.744 15 E HN 0.596 nan 8.360 nan 0.000 0.451 16 H N -0.525 118.556 119.070 0.017 0.000 2.387 16 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 16 H C 2.342 177.684 175.328 0.024 0.000 1.090 16 H CA 0.949 57.008 56.048 0.019 0.000 1.332 16 H CB 0.122 29.893 29.762 0.015 0.000 1.386 16 H HN 0.204 nan 8.280 nan 0.000 0.516 17 L N 0.799 122.116 121.223 0.157 0.000 2.046 17 L HA -0.149 4.191 4.340 0.000 0.000 0.208 17 L C 2.306 179.227 176.870 0.084 0.000 1.077 17 L CA 1.104 56.003 54.840 0.098 0.000 0.747 17 L CB -0.570 41.543 42.059 0.089 0.000 0.896 17 L HN 0.121 nan 8.230 nan 0.000 0.432 18 L N -0.901 120.375 121.223 0.089 0.000 2.042 18 L HA -0.234 4.106 4.340 0.000 0.000 0.210 18 L C 2.341 179.244 176.870 0.056 0.000 1.076 18 L CA 1.847 56.731 54.840 0.074 0.000 0.749 18 L CB -0.503 41.596 42.059 0.066 0.000 0.893 18 L HN 0.282 nan 8.230 nan 0.000 0.432 19 L N -1.133 120.117 121.223 0.046 0.000 2.093 19 L HA -0.209 4.131 4.340 0.000 0.000 0.208 19 L C 2.224 179.112 176.870 0.030 0.000 1.085 19 L CA 1.110 55.964 54.840 0.023 0.000 0.755 19 L CB -0.754 41.292 42.059 -0.021 0.000 0.904 19 L HN 0.285 nan 8.230 nan 0.000 0.435 20 D N 0.190 120.611 120.400 0.035 0.000 2.104 20 D HA -0.175 4.466 4.640 0.000 0.000 0.194 20 D C 2.374 178.702 176.300 0.046 0.000 0.994 20 D CA 1.317 55.341 54.000 0.040 0.000 0.830 20 D CB -0.191 40.633 40.800 0.039 0.000 0.959 20 D HN 0.253 nan 8.370 nan 0.000 0.452 21 L N 0.341 121.591 121.223 0.045 0.000 2.017 21 L HA -0.179 4.161 4.340 0.000 0.000 0.208 21 L C 2.595 179.487 176.870 0.037 0.000 1.073 21 L CA 1.122 55.987 54.840 0.041 0.000 0.745 21 L CB -0.397 41.691 42.059 0.047 0.000 0.894 21 L HN 0.002 nan 8.230 nan 0.000 0.432 22 Q N -0.604 119.221 119.800 0.041 0.000 2.224 22 Q HA -0.223 4.117 4.340 0.000 0.000 0.203 22 Q C 2.251 178.278 176.000 0.045 0.000 0.970 22 Q CA 1.483 57.308 55.803 0.037 0.000 0.865 22 Q CB -0.021 28.741 28.738 0.039 0.000 0.922 22 Q HN 0.493 nan 8.270 nan 0.000 0.445 23 M N -0.295 119.345 119.600 0.066 0.000 2.200 23 M HA -0.107 4.373 4.480 0.000 0.000 0.265 23 M C 1.585 177.937 176.300 0.088 0.000 1.066 23 M CA 1.315 56.689 55.300 0.123 0.000 1.127 23 M CB 0.128 32.811 32.600 0.138 0.000 1.379 23 M HN 0.170 nan 8.290 nan 0.000 0.420 24 I N 0.441 121.036 120.570 0.041 0.000 2.202 24 I HA -0.277 3.893 4.170 0.000 0.000 0.242 24 I C 2.333 178.403 176.117 -0.079 0.000 1.091 24 I CA 0.741 62.036 61.300 -0.009 0.000 1.368 24 I CB -0.530 37.485 38.000 0.025 0.000 1.058 24 I HN 0.345 nan 8.210 nan 0.000 0.410 25 L N 1.412 122.610 121.223 -0.042 0.000 1.956 25 L HA -0.300 4.040 4.340 0.000 0.000 0.216 25 L C 2.016 178.824 176.870 -0.104 0.000 1.073 25 L CA 2.246 57.054 54.840 -0.052 0.000 0.762 25 L CB -1.008 41.041 42.059 -0.017 0.000 0.889 25 L HN 0.275 nan 8.230 nan 0.000 0.433 26 N N -0.991 117.653 118.700 -0.093 0.000 2.272 26 N HA -0.148 4.592 4.740 0.000 0.000 0.185 26 N C 1.709 176.967 175.510 -0.419 0.000 1.014 26 N CA 0.801 53.776 53.050 -0.123 0.000 0.870 26 N CB -0.456 38.038 38.487 0.011 0.000 0.975 26 N HN 0.584 nan 8.380 nan 0.000 0.433 27 G N 1.433 109.829 108.800 -0.673 0.000 2.408 27 G HA2 -0.150 3.811 3.960 0.000 0.000 0.217 27 G HA3 -0.150 3.811 3.960 0.000 0.000 0.217 27 G C 1.502 175.992 174.900 -0.683 0.000 1.150 27 G CA 0.718 44.986 45.100 -1.388 0.000 0.776 27 G HN 0.482 nan 8.290 nan 0.000 0.542 28 I N -3.114 117.259 120.570 -0.329 0.000 4.032 28 I HA 0.382 4.552 4.170 0.000 0.000 0.313 28 I C 0.638 176.694 176.117 -0.102 0.000 1.272 28 I CA -0.171 61.032 61.300 -0.162 0.000 1.307 28 I CB 0.420 38.371 38.000 -0.082 0.000 1.155 28 I HN -0.108 nan 8.210 nan 0.000 0.431 29 N N 3.357 121.997 118.700 -0.100 0.000 3.188 29 N HA 0.215 4.955 4.740 0.000 0.000 0.279 29 N C -1.193 174.307 175.510 -0.016 0.000 1.213 29 N CA -0.183 52.838 53.050 -0.048 0.000 1.138 29 N CB -0.652 37.813 38.487 -0.036 0.000 1.417 29 N HN 0.812 nan 8.380 nan 0.000 0.526 30 N N -1.094 117.610 118.700 0.008 0.000 2.961 30 N HA 0.127 4.867 4.740 0.000 0.000 0.245 30 N C -0.038 175.566 175.510 0.157 0.000 1.404 30 N CA -0.718 52.401 53.050 0.114 0.000 0.880 30 N CB 0.466 39.003 38.487 0.083 0.000 1.461 30 N HN -0.236 nan 8.380 nan 0.000 0.510 31 Y N 0.165 120.464 120.300 -0.002 0.000 2.096 31 Y HA -0.149 4.402 4.550 0.001 0.000 0.278 31 Y C 1.053 176.959 175.900 0.011 0.000 1.192 31 Y CA 1.460 59.564 58.100 0.006 0.000 1.143 31 Y CB -0.170 38.298 38.460 0.013 0.000 0.963 31 Y HN 0.520 nan 8.280 nan 0.000 0.505 32 K N 0.621 121.140 120.400 0.198 0.000 2.708 32 K HA 0.051 4.371 4.320 0.000 0.000 0.219 32 K C -0.061 176.593 176.600 0.091 0.000 1.068 32 K CA -0.074 56.291 56.287 0.130 0.000 1.212 32 K CB -0.338 32.237 32.500 0.126 0.000 0.978 32 K HN 0.046 nan 8.250 nan 0.000 0.475 33 N N 1.717 120.455 118.700 0.063 0.000 2.626 33 N HA 0.128 4.868 4.740 0.000 0.000 0.249 33 N C -1.957 173.569 175.510 0.027 0.000 1.021 33 N CA -2.165 50.907 53.050 0.037 0.000 0.886 33 N CB 1.264 39.755 38.487 0.006 0.000 1.149 33 N HN -0.073 nan 8.380 nan 0.000 0.517 34 P HA -0.014 nan 4.420 nan 0.000 0.234 34 P C 0.236 177.544 177.300 0.013 0.000 1.167 34 P CA 0.866 63.979 63.100 0.021 0.000 0.763 34 P CB 0.556 32.273 31.700 0.028 0.000 0.835 35 K N -1.056 119.356 120.400 0.021 0.000 2.355 35 K HA 0.110 4.430 4.320 0.000 0.000 0.198 35 K C 1.759 178.367 176.600 0.013 0.000 1.039 35 K CA -0.233 56.068 56.287 0.024 0.000 1.075 35 K CB -0.235 32.295 32.500 0.051 0.000 0.870 35 K HN -0.054 nan 8.250 nan 0.000 0.540 36 L N 1.844 123.069 121.223 0.004 0.000 2.021 36 L HA -0.279 4.061 4.340 0.000 0.000 0.215 36 L C 2.088 178.941 176.870 -0.029 0.000 1.074 36 L CA 2.444 57.279 54.840 -0.008 0.000 0.760 36 L CB -1.089 40.957 42.059 -0.021 0.000 0.889 36 L HN 0.303 nan 8.230 nan 0.000 0.433 37 T N -3.120 111.408 114.554 -0.043 0.000 2.759 37 T HA -0.189 4.161 4.350 0.000 0.000 0.269 37 T C 1.979 176.622 174.700 -0.094 0.000 1.042 37 T CA 1.194 63.257 62.100 -0.062 0.000 1.140 37 T CB -0.518 68.316 68.868 -0.058 0.000 0.864 37 T HN 0.326 nan 8.240 nan 0.000 0.455 38 R N 0.725 121.166 120.500 -0.098 0.000 2.200 38 R HA 0.306 4.646 4.340 0.000 0.000 0.208 38 R C 2.389 178.496 176.300 -0.321 0.000 1.033 38 R CA 0.606 56.595 56.100 -0.184 0.000 1.000 38 R CB -0.539 29.691 30.300 -0.116 0.000 0.906 38 R HN 0.530 nan 8.270 nan 0.000 0.462 39 M N 0.224 119.754 119.600 -0.117 0.000 2.492 39 M HA 0.020 4.500 4.480 0.000 0.000 0.262 39 M C 1.711 178.017 176.300 0.011 0.000 1.090 39 M CA 1.030 56.355 55.300 0.040 0.000 1.110 39 M CB -0.137 32.565 32.600 0.171 0.000 1.407 39 M HN -0.006 nan 8.290 nan 0.000 0.470 40 L N 0.079 121.258 121.223 -0.075 0.000 2.478 40 L HA -0.051 4.289 4.340 0.000 0.000 0.223 40 L C 2.559 179.377 176.870 -0.087 0.000 1.140 40 L CA 0.968 55.782 54.840 -0.043 0.000 0.842 40 L CB -0.771 41.260 42.059 -0.047 0.000 0.953 40 L HN 0.406 nan 8.230 nan 0.000 0.452 41 T N -3.160 111.247 114.554 -0.246 0.000 3.067 41 T HA 0.020 4.370 4.350 0.000 0.000 0.261 41 T C 0.528 175.091 174.700 -0.228 0.000 1.110 41 T CA -0.112 61.825 62.100 -0.270 0.000 1.113 41 T CB -0.306 68.349 68.868 -0.356 0.000 0.917 41 T HN -0.113 nan 8.240 nan 0.000 0.499 42 F N 2.484 122.466 119.950 0.054 0.000 2.456 42 F HA 0.469 4.996 4.527 -0.000 0.000 0.358 42 F C 0.795 176.644 175.800 0.081 0.000 1.095 42 F CA -1.376 56.655 58.000 0.053 0.000 1.216 42 F CB 0.568 39.637 39.000 0.115 0.000 1.125 42 F HN -0.120 nan 8.300 nan 0.000 0.549 43 K N 3.681 124.165 120.400 0.141 0.000 2.234 43 K HA 0.439 4.760 4.320 0.000 0.000 0.277 43 K C -1.119 175.363 176.600 -0.195 0.000 1.038 43 K CA -0.359 55.914 56.287 -0.025 0.000 0.888 43 K CB 0.812 33.229 32.500 -0.138 0.000 1.091 43 K HN 0.323 nan 8.250 nan 0.000 0.467 44 F N 1.665 121.464 119.950 -0.251 0.000 2.470 44 F HA 0.374 4.902 4.527 0.001 0.000 0.329 44 F C -0.141 175.456 175.800 -0.338 0.000 1.072 44 F CA -0.636 57.188 58.000 -0.295 0.000 0.989 44 F CB 0.937 39.687 39.000 -0.416 0.000 1.193 44 F HN 0.349 nan 8.300 nan 0.000 0.481 45 Y N 2.628 122.962 120.300 0.056 0.000 2.387 45 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 45 Y C 0.008 176.141 175.900 0.388 0.000 1.067 45 Y CA -0.971 57.176 58.100 0.079 0.000 1.114 45 Y CB 1.264 39.541 38.460 -0.306 0.000 1.208 45 Y HN 0.206 nan 8.280 nan 0.000 0.458 46 M N 4.753 124.664 119.600 0.520 0.000 2.537 46 M HA 0.423 4.903 4.480 0.000 0.000 0.324 46 M C -2.719 173.843 176.300 0.438 0.000 1.187 46 M CA -2.604 52.953 55.300 0.428 0.000 0.993 46 M CB 1.245 33.963 32.600 0.196 0.000 1.666 46 M HN 0.317 nan 8.290 nan 0.000 0.461 47 P HA 0.182 nan 4.420 nan 0.000 0.275 47 P C 0.177 177.472 177.300 -0.008 0.000 1.228 47 P CA -0.141 62.979 63.100 0.032 0.000 0.786 47 P CB 1.226 32.861 31.700 -0.108 0.000 0.927 48 K N 2.213 122.612 120.400 -0.001 0.000 2.057 48 K HA -0.106 4.214 4.320 0.000 0.000 0.207 48 K C 0.758 177.324 176.600 -0.057 0.000 1.049 48 K CA 1.391 57.681 56.287 0.005 0.000 0.931 48 K CB 0.082 32.599 32.500 0.029 0.000 0.714 48 K HN 0.527 nan 8.250 nan 0.000 0.440 49 K N -1.738 118.586 120.400 -0.128 0.000 2.532 49 K HA 0.556 4.876 4.320 0.000 0.000 0.265 49 K C -1.783 174.517 176.600 -0.499 0.000 0.948 49 K CA -0.946 55.203 56.287 -0.229 0.000 0.842 49 K CB 2.225 34.625 32.500 -0.167 0.000 1.392 49 K HN -0.071 nan 8.250 nan 0.000 0.436 50 A N 1.234 123.775 122.820 -0.465 0.000 3.007 50 A HA 0.342 4.663 4.320 0.000 0.000 0.314 50 A C 0.006 177.644 177.584 0.090 0.000 1.153 50 A CA -0.322 51.433 52.037 -0.470 0.000 0.780 50 A CB 0.303 19.009 19.000 -0.491 0.000 1.258 50 A HN 0.884 nan 8.150 nan 0.000 0.460 51 T N -2.241 112.401 114.554 0.146 0.000 2.975 51 T HA 0.308 4.658 4.350 0.000 0.000 0.261 51 T C 0.293 175.208 174.700 0.358 0.000 0.984 51 T CA 0.554 62.819 62.100 0.276 0.000 0.911 51 T CB -0.111 68.820 68.868 0.105 0.000 1.127 51 T HN 0.709 nan 8.240 nan 0.000 0.514 52 E N 0.610 121.180 120.200 0.616 0.000 2.392 52 E HA 0.487 4.837 4.350 0.000 0.000 0.269 52 E C 0.287 177.086 176.600 0.332 0.000 0.924 52 E CA -0.993 55.574 56.400 0.279 0.000 0.784 52 E CB 1.362 31.086 29.700 0.040 0.000 1.292 52 E HN 0.014 nan 8.360 nan 0.000 0.447 53 L N 0.714 122.054 121.223 0.195 0.000 2.129 53 L HA -0.237 4.103 4.340 0.000 0.000 0.212 53 L C 2.506 179.431 176.870 0.091 0.000 1.087 53 L CA 2.019 56.998 54.840 0.232 0.000 0.757 53 L CB -0.809 41.313 42.059 0.105 0.000 0.896 53 L HN 0.636 nan 8.230 nan 0.000 0.434 54 K N -0.611 119.713 120.400 -0.126 0.000 2.280 54 K HA -0.203 4.117 4.320 0.000 0.000 0.202 54 K C 1.516 177.958 176.600 -0.264 0.000 1.047 54 K CA 1.588 57.724 56.287 -0.253 0.000 0.942 54 K CB -0.529 31.694 32.500 -0.463 0.000 0.739 54 K HN 0.418 nan 8.250 nan 0.000 0.457 55 H N 0.872 119.891 119.070 -0.086 0.000 2.524 55 H HA 0.100 4.656 4.556 -0.000 0.000 0.282 55 H C 1.820 177.186 175.328 0.064 0.000 1.016 55 H CA 0.693 56.719 56.048 -0.036 0.000 1.270 55 H CB -0.006 29.719 29.762 -0.061 0.000 1.394 55 H HN 0.048 nan 8.280 nan 0.000 0.568 56 L N 0.489 121.749 121.223 0.060 0.000 2.263 56 L HA -0.253 4.088 4.340 0.000 0.000 0.216 56 L C 2.335 179.161 176.870 -0.074 0.000 1.111 56 L CA 0.745 55.509 54.840 -0.127 0.000 0.773 56 L CB -0.284 41.735 42.059 -0.065 0.000 0.906 56 L HN 0.407 nan 8.230 nan 0.000 0.439 57 Q N -0.725 119.124 119.800 0.082 0.000 2.217 57 Q HA -0.287 4.053 4.340 0.000 0.000 0.209 57 Q C 2.397 178.469 176.000 0.120 0.000 0.988 57 Q CA 1.767 57.639 55.803 0.115 0.000 0.878 57 Q CB -0.685 28.185 28.738 0.220 0.000 0.909 57 Q HN 0.589 nan 8.270 nan 0.000 0.424 58 c N -0.377 118.338 118.600 0.191 0.000 2.435 58 c HA -0.111 4.459 4.570 0.000 0.000 0.279 58 c C 2.663 176.945 174.090 0.320 0.000 1.321 58 c CA 0.467 56.986 56.329 0.317 0.000 1.752 58 c CB -0.999 41.800 42.510 0.483 0.000 1.959 58 c HN 0.462 nan 8.230 nan 0.000 0.500 59 L N 1.097 122.193 121.223 -0.212 0.000 2.068 59 L HA 0.011 4.351 4.340 0.000 0.000 0.204 59 L C 2.474 179.250 176.870 -0.157 0.000 1.076 59 L CA 1.965 56.462 54.840 -0.571 0.000 0.753 59 L CB -1.197 39.903 42.059 -1.599 0.000 0.910 59 L HN 0.338 nan 8.230 nan 0.000 0.439 60 E N -0.225 119.894 120.200 -0.135 0.000 2.097 60 E HA -0.292 4.058 4.350 0.000 0.000 0.196 60 E C 1.907 178.526 176.600 0.031 0.000 1.000 60 E CA 1.853 58.228 56.400 -0.042 0.000 0.804 60 E CB -0.037 29.647 29.700 -0.026 0.000 0.740 60 E HN 0.671 nan 8.360 nan 0.000 0.454 61 E N -0.141 120.112 120.200 0.087 0.000 2.106 61 E HA -0.132 4.218 4.350 0.000 0.000 0.192 61 E C 1.448 178.112 176.600 0.107 0.000 0.984 61 E CA 0.610 57.078 56.400 0.113 0.000 0.806 61 E CB 0.098 29.914 29.700 0.192 0.000 0.750 61 E HN 0.173 nan 8.360 nan 0.000 0.458 62 E N 0.454 120.761 120.200 0.178 0.000 2.403 62 E HA 0.014 4.364 4.350 0.000 0.000 0.187 62 E C 1.522 178.213 176.600 0.152 0.000 1.073 62 E CA 0.072 56.568 56.400 0.160 0.000 0.888 62 E CB 0.243 30.122 29.700 0.298 0.000 1.035 62 E HN 0.336 nan 8.360 nan 0.000 0.471 63 L N -0.028 121.257 121.223 0.105 0.000 2.270 63 L HA -0.073 4.267 4.340 0.000 0.000 0.210 63 L C 2.340 179.242 176.870 0.053 0.000 1.104 63 L CA 0.634 55.530 54.840 0.093 0.000 0.804 63 L CB -0.129 41.958 42.059 0.047 0.000 0.937 63 L HN -0.011 nan 8.230 nan 0.000 0.450 64 K N 0.996 121.404 120.400 0.014 0.000 2.001 64 K HA -0.097 4.223 4.320 0.000 0.000 0.208 64 K C -0.595 175.974 176.600 -0.051 0.000 1.048 64 K CA 1.342 57.617 56.287 -0.020 0.000 0.932 64 K CB -1.284 31.195 32.500 -0.035 0.000 0.715 64 K HN 0.062 nan 8.250 nan 0.000 0.437 65 P HA -0.204 nan 4.420 nan 0.000 0.214 65 P C 1.514 178.784 177.300 -0.050 0.000 1.163 65 P CA 1.096 64.075 63.100 -0.202 0.000 0.889 65 P CB -0.130 31.312 31.700 -0.430 0.000 0.790 66 L N 0.738 122.042 121.223 0.135 0.000 2.034 66 L HA -0.215 4.125 4.340 0.000 0.000 0.217 66 L C 2.531 179.481 176.870 0.133 0.000 1.077 66 L CA 2.137 57.138 54.840 0.268 0.000 0.769 66 L CB -1.584 40.646 42.059 0.285 0.000 0.890 66 L HN 0.022 nan 8.230 nan 0.000 0.435 67 E N -0.807 119.434 120.200 0.067 0.000 2.077 67 E HA -0.256 4.094 4.350 0.000 0.000 0.193 67 E C 1.999 178.605 176.600 0.010 0.000 0.989 67 E CA 1.439 57.860 56.400 0.036 0.000 0.800 67 E CB -0.177 29.534 29.700 0.018 0.000 0.746 67 E HN 0.682 nan 8.360 nan 0.000 0.452 68 E N -0.021 120.160 120.200 -0.032 0.000 2.118 68 E HA -0.176 4.174 4.350 0.000 0.000 0.195 68 E C 2.155 178.711 176.600 -0.072 0.000 0.992 68 E CA 1.136 57.488 56.400 -0.079 0.000 0.804 68 E CB 0.017 29.620 29.700 -0.161 0.000 0.741 68 E HN 0.153 nan 8.360 nan 0.000 0.458 69 V N 1.127 121.022 119.914 -0.033 0.000 2.427 69 V HA -0.205 3.916 4.120 0.000 0.000 0.248 69 V C 2.063 178.197 176.094 0.067 0.000 1.051 69 V CA 1.268 63.589 62.300 0.035 0.000 1.048 69 V CB -0.146 31.788 31.823 0.185 0.000 0.666 69 V HN 0.271 nan 8.190 nan 0.000 0.456 70 L N -0.086 121.173 121.223 0.060 0.000 2.093 70 L HA -0.128 4.212 4.340 0.000 0.000 0.208 70 L C 2.344 179.246 176.870 0.052 0.000 1.085 70 L CA 1.301 56.176 54.840 0.058 0.000 0.755 70 L CB -0.756 41.337 42.059 0.056 0.000 0.904 70 L HN 0.373 nan 8.230 nan 0.000 0.435 71 N N 0.367 119.089 118.700 0.037 0.000 2.258 71 N HA -0.171 4.569 4.740 0.000 0.000 0.187 71 N C 1.837 177.376 175.510 0.048 0.000 1.012 71 N CA 1.243 54.314 53.050 0.036 0.000 0.870 71 N CB -0.255 38.242 38.487 0.016 0.000 0.977 71 N HN 0.360 nan 8.380 nan 0.000 0.434 72 L N -0.103 121.155 121.223 0.057 0.000 2.240 72 L HA 0.075 4.415 4.340 0.000 0.000 0.211 72 L C 2.220 179.138 176.870 0.080 0.000 1.106 72 L CA 0.594 55.481 54.840 0.078 0.000 0.793 72 L CB -0.325 41.803 42.059 0.116 0.000 0.927 72 L HN 0.068 nan 8.230 nan 0.000 0.446 73 A N -0.811 122.055 122.820 0.076 0.000 2.066 73 A HA -0.151 4.169 4.320 0.000 0.000 0.218 73 A C 1.467 179.104 177.584 0.088 0.000 1.157 73 A CA 0.206 52.286 52.037 0.072 0.000 0.670 73 A CB -0.394 18.638 19.000 0.053 0.000 0.804 73 A HN 0.394 nan 8.150 nan 0.000 0.453 74 Q N 1.602 121.455 119.800 0.089 0.000 2.348 74 Q HA 0.151 4.491 4.340 0.000 0.000 0.280 74 Q C -0.408 175.655 176.000 0.105 0.000 1.239 74 Q CA 0.390 56.256 55.803 0.105 0.000 0.967 74 Q CB -0.061 28.730 28.738 0.090 0.000 1.307 74 Q HN 0.662 nan 8.270 nan 0.000 0.441 75 S N 2.289 118.064 115.700 0.126 0.000 2.720 75 S HA 0.389 4.859 4.470 0.000 0.000 0.287 75 S C -0.167 174.504 174.600 0.118 0.000 1.168 75 S CA -1.143 57.121 58.200 0.106 0.000 0.832 75 S CB 1.180 64.437 63.200 0.095 0.000 1.166 75 S HN 0.563 nan 8.310 nan 0.000 0.493 76 K N 0.502 120.948 120.400 0.077 0.000 2.630 76 K HA 0.159 4.479 4.320 0.000 0.000 0.204 76 K C 0.114 176.758 176.600 0.074 0.000 1.024 76 K CA 0.107 56.423 56.287 0.048 0.000 1.157 76 K CB -0.369 32.137 32.500 0.009 0.000 0.899 76 K HN 0.337 nan 8.250 nan 0.000 0.501 77 N N -0.115 118.664 118.700 0.133 0.000 2.530 77 N HA 0.031 4.771 4.740 0.000 0.000 0.216 77 N C 0.964 176.609 175.510 0.224 0.000 1.031 77 N CA 0.702 53.854 53.050 0.170 0.000 1.063 77 N CB -0.251 38.356 38.487 0.200 0.000 1.346 77 N HN 0.016 nan 8.380 nan 0.000 0.515 78 F N 1.264 121.262 119.950 0.081 0.000 2.664 78 F HA 0.149 4.675 4.527 -0.001 0.000 0.296 78 F C 0.845 176.712 175.800 0.112 0.000 1.125 78 F CA 0.380 58.427 58.000 0.079 0.000 1.444 78 F CB -0.388 38.645 39.000 0.054 0.000 1.114 78 F HN 0.373 nan 8.300 nan 0.000 0.576 79 H N -0.178 118.976 119.070 0.141 0.000 2.684 79 H HA -0.236 4.320 4.556 -0.000 0.000 0.309 79 H C 0.197 175.571 175.328 0.076 0.000 1.102 79 H CA -0.003 56.089 56.048 0.074 0.000 1.147 79 H CB -1.140 28.636 29.762 0.023 0.000 1.391 79 H HN 0.211 nan 8.280 nan 0.000 0.398 80 L N 2.484 123.750 121.223 0.072 0.000 2.533 80 L HA 0.138 4.478 4.340 0.000 0.000 0.239 80 L C 1.038 177.901 176.870 -0.011 0.000 1.376 80 L CA 0.361 55.233 54.840 0.052 0.000 1.240 80 L CB -0.435 41.763 42.059 0.232 0.000 1.487 80 L HN 0.246 nan 8.230 nan 0.000 0.419 81 R N 2.446 122.875 120.500 -0.118 0.000 2.526 81 R HA -0.092 4.248 4.340 0.000 0.000 0.319 81 R C -1.482 174.808 176.300 -0.017 0.000 0.888 81 R CA -0.475 55.585 56.100 -0.066 0.000 1.127 81 R CB 0.506 30.747 30.300 -0.099 0.000 0.888 81 R HN 0.365 nan 8.270 nan 0.000 0.410 82 P HA -0.114 nan 4.420 nan 0.000 0.213 82 P C 0.625 177.933 177.300 0.014 0.000 1.170 82 P CA 1.091 64.203 63.100 0.020 0.000 0.889 82 P CB 0.055 31.771 31.700 0.026 0.000 0.782 83 R N -0.058 120.448 120.500 0.010 0.000 2.136 83 R HA -0.226 4.114 4.340 0.000 0.000 0.242 83 R C 2.005 178.309 176.300 0.007 0.000 1.131 83 R CA 2.293 58.398 56.100 0.008 0.000 0.937 83 R CB -1.405 28.899 30.300 0.006 0.000 0.863 83 R HN 0.207 nan 8.270 nan 0.000 0.435 84 D N 0.149 120.550 120.400 0.001 0.000 2.172 84 D HA -0.181 4.459 4.640 0.000 0.000 0.196 84 D C 1.667 177.971 176.300 0.006 0.000 0.999 84 D CA 1.020 55.020 54.000 0.000 0.000 0.856 84 D CB -0.099 40.695 40.800 -0.011 0.000 0.934 84 D HN 0.062 nan 8.370 nan 0.000 0.453 85 L N -0.164 121.065 121.223 0.010 0.000 2.127 85 L HA 0.016 4.356 4.340 0.000 0.000 0.203 85 L C 1.700 178.585 176.870 0.024 0.000 1.080 85 L CA 1.127 55.978 54.840 0.019 0.000 0.768 85 L CB -0.211 41.865 42.059 0.027 0.000 0.924 85 L HN -0.023 nan 8.230 nan 0.000 0.444 86 I N -0.251 120.334 120.570 0.024 0.000 2.353 86 I HA -0.144 4.026 4.170 0.000 0.000 0.248 86 I C 2.620 178.747 176.117 0.018 0.000 1.119 86 I CA 1.534 62.850 61.300 0.026 0.000 1.417 86 I CB -1.383 36.634 38.000 0.029 0.000 1.078 86 I HN 0.458 nan 8.210 nan 0.000 0.421 87 S N 0.864 116.573 115.700 0.014 0.000 2.423 87 S HA -0.106 4.364 4.470 0.000 0.000 0.231 87 S C 1.695 176.303 174.600 0.014 0.000 1.014 87 S CA 0.884 59.091 58.200 0.012 0.000 0.965 87 S CB -0.357 62.848 63.200 0.009 0.000 0.785 87 S HN 0.376 nan 8.310 nan 0.000 0.495 88 N N 2.046 120.756 118.700 0.017 0.000 2.148 88 N HA 0.211 4.951 4.740 0.000 0.000 0.186 88 N C 1.737 177.261 175.510 0.024 0.000 1.031 88 N CA 1.307 54.371 53.050 0.023 0.000 0.848 88 N CB -0.573 37.929 38.487 0.026 0.000 1.005 88 N HN 0.413 nan 8.380 nan 0.000 0.427 89 I N 1.516 122.099 120.570 0.022 0.000 2.194 89 I HA -0.312 3.858 4.170 0.000 0.000 0.246 89 I C 2.296 178.415 176.117 0.002 0.000 1.093 89 I CA 1.014 62.323 61.300 0.015 0.000 1.355 89 I CB -0.401 37.605 38.000 0.010 0.000 1.046 89 I HN 0.279 nan 8.210 nan 0.000 0.413 90 N N 1.135 119.836 118.700 0.002 0.000 2.007 90 N HA -0.208 4.532 4.740 0.000 0.000 0.197 90 N C 2.050 177.560 175.510 -0.001 0.000 1.050 90 N CA 2.764 55.812 53.050 -0.004 0.000 0.856 90 N CB -0.005 38.483 38.487 0.002 0.000 1.050 90 N HN 0.294 nan 8.380 nan 0.000 0.423 91 V N -0.692 119.226 119.914 0.006 0.000 2.490 91 V HA -0.142 3.978 4.120 0.000 0.000 0.250 91 V C 2.330 178.430 176.094 0.009 0.000 1.061 91 V CA 1.297 63.602 62.300 0.008 0.000 1.064 91 V CB -0.811 31.019 31.823 0.011 0.000 0.670 91 V HN 0.250 nan 8.190 nan 0.000 0.461 92 I N 0.137 120.715 120.570 0.014 0.000 2.142 92 I HA -0.174 3.996 4.170 0.000 0.000 0.240 92 I C 2.634 178.758 176.117 0.011 0.000 1.078 92 I CA 1.742 63.053 61.300 0.018 0.000 1.343 92 I CB -0.439 37.582 38.000 0.036 0.000 1.046 92 I HN 0.186 nan 8.210 nan 0.000 0.405 93 V N 1.217 121.132 119.914 0.000 0.000 2.282 93 V HA -0.301 3.819 4.120 0.000 0.000 0.249 93 V C 2.374 178.466 176.094 -0.002 0.000 1.057 93 V CA 1.844 64.137 62.300 -0.012 0.000 1.032 93 V CB -0.543 31.245 31.823 -0.057 0.000 0.645 93 V HN 0.388 nan 8.190 nan 0.000 0.447 94 L N -0.641 120.581 121.223 -0.002 0.000 2.265 94 L HA -0.136 4.204 4.340 0.000 0.000 0.215 94 L C 2.551 179.426 176.870 0.007 0.000 1.117 94 L CA 1.257 56.099 54.840 0.003 0.000 0.782 94 L CB -0.494 41.567 42.059 0.003 0.000 0.914 94 L HN 0.398 nan 8.230 nan 0.000 0.441 95 E N -0.051 120.153 120.200 0.007 0.000 2.170 95 E HA -0.056 4.294 4.350 0.000 0.000 0.191 95 E C 2.322 178.928 176.600 0.009 0.000 0.981 95 E CA 0.624 57.026 56.400 0.005 0.000 0.830 95 E CB 0.223 29.923 29.700 -0.001 0.000 0.775 95 E HN 0.492 nan 8.360 nan 0.000 0.470 96 L N 1.104 122.337 121.223 0.018 0.000 2.068 96 L HA -0.143 4.197 4.340 0.000 0.000 0.204 96 L C 2.593 179.486 176.870 0.038 0.000 1.076 96 L CA 1.259 56.119 54.840 0.033 0.000 0.753 96 L CB -0.297 41.797 42.059 0.059 0.000 0.910 96 L HN 0.036 nan 8.230 nan 0.000 0.439 97 K N 0.170 120.591 120.400 0.035 0.000 2.211 97 K HA 0.120 4.440 4.320 0.000 0.000 0.203 97 K C 0.971 177.580 176.600 0.014 0.000 1.050 97 K CA 0.841 57.145 56.287 0.029 0.000 0.945 97 K CB -0.103 32.414 32.500 0.028 0.000 0.732 97 K HN 0.252 nan 8.250 nan 0.000 0.451 98 G N 0.294 109.102 108.800 0.013 0.000 2.610 98 G HA2 -0.254 3.706 3.960 0.000 0.000 0.304 98 G HA3 -0.254 3.706 3.960 0.000 0.000 0.304 98 G C 0.131 175.036 174.900 0.009 0.000 1.309 98 G CA -0.111 44.994 45.100 0.007 0.000 0.906 98 G HN 0.421 nan 8.290 nan 0.000 0.521 99 S N -1.063 114.640 115.700 0.006 0.000 2.572 99 S HA 0.331 4.802 4.470 0.000 0.000 0.228 99 S C 1.174 175.780 174.600 0.010 0.000 0.963 99 S CA 0.954 59.158 58.200 0.007 0.000 0.939 99 S CB 0.816 64.018 63.200 0.004 0.000 0.804 99 S HN 0.634 nan 8.310 nan 0.000 0.480 100 E N 1.589 121.796 120.200 0.013 0.000 2.102 100 E HA 0.000 4.350 4.350 0.000 0.000 0.190 100 E C -0.205 176.412 176.600 0.028 0.000 0.971 100 E CA 0.813 57.224 56.400 0.018 0.000 0.821 100 E CB -0.120 29.590 29.700 0.016 0.000 0.777 100 E HN 0.575 nan 8.360 nan 0.000 0.460 101 T N 0.788 115.365 114.554 0.037 0.000 3.795 101 T HA -0.157 4.194 4.350 0.000 0.000 0.370 101 T C 0.561 175.291 174.700 0.050 0.000 0.761 101 T CA 0.985 63.113 62.100 0.045 0.000 1.923 101 T CB -1.831 67.053 68.868 0.028 0.000 1.795 101 T HN 0.183 nan 8.240 nan 0.000 0.762 102 T N -1.208 113.392 114.554 0.076 0.000 2.971 102 T HA 0.286 4.636 4.350 0.000 0.000 0.252 102 T C 0.297 175.060 174.700 0.105 0.000 1.022 102 T CA -0.391 61.753 62.100 0.072 0.000 0.980 102 T CB 0.214 69.122 68.868 0.067 0.000 1.044 102 T HN 0.509 nan 8.240 nan 0.000 0.501 103 F N 4.170 124.107 119.950 -0.021 0.000 2.444 103 F HA 0.485 5.012 4.527 0.001 0.000 0.360 103 F C 0.065 175.855 175.800 -0.017 0.000 1.106 103 F CA -1.586 56.399 58.000 -0.025 0.000 1.170 103 F CB 0.075 39.047 39.000 -0.047 0.000 1.113 103 F HN -0.016 nan 8.300 nan 0.000 0.521 104 M N 6.756 125.937 119.600 -0.698 0.000 2.162 104 M HA 0.184 4.664 4.480 0.000 0.000 0.356 104 M C -0.074 175.556 176.300 -1.116 0.000 1.303 104 M CA -0.226 54.693 55.300 -0.635 0.000 1.116 104 M CB 0.520 32.899 32.600 -0.368 0.000 1.632 104 M HN 0.517 nan 8.290 nan 0.000 0.469 105 c N 3.420 121.629 118.600 -0.652 0.000 2.644 105 c HA 0.159 4.729 4.570 0.000 0.000 0.417 105 c C 0.521 174.332 174.090 -0.465 0.000 1.304 105 c CA -0.138 55.870 56.329 -0.535 0.000 2.035 105 c CB -0.177 42.097 42.510 -0.394 0.000 2.673 105 c HN 0.752 nan 8.230 nan 0.000 0.602 106 E N 2.690 122.716 120.200 -0.290 0.000 2.175 106 E HA 0.358 4.708 4.350 0.000 0.000 0.278 106 E C -1.485 174.973 176.600 -0.236 0.000 0.969 106 E CA -0.175 56.122 56.400 -0.171 0.000 0.796 106 E CB 1.272 30.969 29.700 -0.004 0.000 1.104 106 E HN 0.602 nan 8.360 nan 0.000 0.395 107 Y N 0.510 120.860 120.300 0.084 0.000 2.420 107 Y HA 0.441 4.991 4.550 -0.000 0.000 0.334 107 Y C 0.554 176.521 175.900 0.112 0.000 1.094 107 Y CA -0.834 57.340 58.100 0.123 0.000 1.126 107 Y CB 1.472 40.016 38.460 0.140 0.000 1.217 107 Y HN 0.554 nan 8.280 nan 0.000 0.462 108 A N 1.178 124.180 122.820 0.303 0.000 2.366 108 A HA 0.098 4.418 4.320 0.000 0.000 0.249 108 A C 1.154 178.852 177.584 0.189 0.000 1.084 108 A CA -0.092 52.056 52.037 0.184 0.000 0.794 108 A CB 0.184 19.261 19.000 0.128 0.000 1.034 108 A HN 0.886 nan 8.150 nan 0.000 0.491 109 D N -0.172 120.301 120.400 0.122 0.000 2.097 109 D HA -0.092 4.548 4.640 0.000 0.000 0.195 109 D C 0.657 177.011 176.300 0.090 0.000 0.989 109 D CA 1.176 55.239 54.000 0.105 0.000 0.827 109 D CB 0.104 40.945 40.800 0.068 0.000 0.966 109 D HN 0.702 nan 8.370 nan 0.000 0.456 110 E N 0.281 120.516 120.200 0.057 0.000 2.283 110 E HA 0.179 4.529 4.350 0.000 0.000 0.278 110 E C -0.118 176.466 176.600 -0.025 0.000 1.027 110 E CA -0.330 56.079 56.400 0.015 0.000 0.843 110 E CB 0.948 30.653 29.700 0.009 0.000 1.062 110 E HN 0.165 nan 8.360 nan 0.000 0.401 111 T N 0.380 114.865 114.554 -0.115 0.000 2.788 111 T HA 0.654 5.004 4.350 0.000 0.000 0.280 111 T C -0.086 174.561 174.700 -0.087 0.000 0.984 111 T CA -0.714 61.243 62.100 -0.237 0.000 0.972 111 T CB 1.440 70.073 68.868 -0.390 0.000 1.039 111 T HN 0.469 nan 8.240 nan 0.000 0.530 112 A N 1.070 123.866 122.820 -0.041 0.000 2.515 112 A HA 0.709 5.029 4.320 0.000 0.000 0.298 112 A C 0.353 178.000 177.584 0.105 0.000 1.059 112 A CA -0.751 51.316 52.037 0.050 0.000 0.698 112 A CB 1.069 20.133 19.000 0.106 0.000 1.289 112 A HN 1.276 nan 8.150 nan 0.000 0.404 113 T N -0.053 114.545 114.554 0.073 0.000 2.900 113 T HA 0.274 4.625 4.350 0.000 0.000 0.307 113 T C 1.367 176.071 174.700 0.006 0.000 1.065 113 T CA 0.197 62.341 62.100 0.074 0.000 1.105 113 T CB 0.290 69.175 68.868 0.029 0.000 0.979 113 T HN 0.767 nan 8.240 nan 0.000 0.544 114 I N 1.622 122.115 120.570 -0.127 0.000 2.290 114 I HA -0.217 3.953 4.170 0.000 0.000 0.253 114 I C 2.041 178.093 176.117 -0.107 0.000 1.112 114 I CA 1.531 62.569 61.300 -0.436 0.000 1.377 114 I CB -0.140 37.641 38.000 -0.364 0.000 1.060 114 I HN 0.626 nan 8.210 nan 0.000 0.428 115 V N 0.685 120.576 119.914 -0.037 0.000 2.323 115 V HA -0.250 3.870 4.120 0.000 0.000 0.244 115 V C 2.194 178.296 176.094 0.013 0.000 1.041 115 V CA 2.040 64.334 62.300 -0.010 0.000 1.025 115 V CB -0.583 31.232 31.823 -0.014 0.000 0.656 115 V HN 0.436 nan 8.190 nan 0.000 0.451 116 E N -0.480 119.735 120.200 0.025 0.000 2.160 116 E HA -0.253 4.097 4.350 0.000 0.000 0.195 116 E C 1.938 178.577 176.600 0.066 0.000 0.991 116 E CA 1.579 57.998 56.400 0.032 0.000 0.810 116 E CB -0.232 29.490 29.700 0.035 0.000 0.742 116 E HN 0.637 nan 8.360 nan 0.000 0.466 117 F N 1.048 120.959 119.950 -0.064 0.000 2.084 117 F HA -0.118 4.410 4.527 0.001 0.000 0.296 117 F C 1.814 177.655 175.800 0.069 0.000 1.111 117 F CA 1.310 59.302 58.000 -0.012 0.000 1.224 117 F CB -0.158 38.760 39.000 -0.137 0.000 0.991 117 F HN -0.102 nan 8.300 nan 0.000 0.471 118 L N 0.134 121.331 121.223 -0.042 0.000 2.141 118 L HA -0.202 4.138 4.340 0.000 0.000 0.209 118 L C 1.942 178.782 176.870 -0.051 0.000 1.094 118 L CA 1.624 56.411 54.840 -0.089 0.000 0.763 118 L CB -0.923 41.135 42.059 -0.002 0.000 0.908 118 L HN 0.240 nan 8.230 nan 0.000 0.437 119 N N -0.335 118.342 118.700 -0.038 0.000 2.244 119 N HA -0.198 4.542 4.740 0.000 0.000 0.183 119 N C 1.908 177.380 175.510 -0.063 0.000 1.016 119 N CA 0.510 53.541 53.050 -0.032 0.000 0.866 119 N CB 0.011 38.484 38.487 -0.023 0.000 0.980 119 N HN 0.121 nan 8.380 nan 0.000 0.430 120 R N 0.310 120.728 120.500 -0.137 0.000 2.066 120 R HA -0.067 4.273 4.340 0.000 0.000 0.232 120 R C 1.301 177.432 176.300 -0.281 0.000 1.131 120 R CA 1.534 57.479 56.100 -0.258 0.000 0.955 120 R CB -0.612 29.447 30.300 -0.401 0.000 0.851 120 R HN 0.341 nan 8.270 nan 0.000 0.432 121 W N -0.219 120.985 121.300 -0.161 0.000 2.467 121 W HA 0.119 4.779 4.660 -0.001 0.000 0.275 121 W C 1.858 178.398 176.519 0.037 0.000 1.239 121 W CA 0.244 57.536 57.345 -0.088 0.000 1.266 121 W CB -0.047 29.252 29.460 -0.269 0.000 1.112 121 W HN 0.063 nan 8.180 nan 0.000 0.576 122 I N -0.106 120.571 120.570 0.178 0.000 2.142 122 I HA -0.314 3.856 4.170 0.000 0.000 0.240 122 I C 2.315 178.493 176.117 0.102 0.000 1.078 122 I CA 1.615 62.989 61.300 0.123 0.000 1.343 122 I CB -0.955 37.081 38.000 0.060 0.000 1.046 122 I HN -0.142 nan 8.210 nan 0.000 0.405 123 T N 1.100 115.688 114.554 0.057 0.000 2.737 123 T HA -0.254 4.096 4.350 0.000 0.000 0.269 123 T C 1.634 176.368 174.700 0.057 0.000 1.040 123 T CA 1.668 63.785 62.100 0.028 0.000 1.142 123 T CB -0.539 68.322 68.868 -0.011 0.000 0.861 123 T HN 0.284 nan 8.240 nan 0.000 0.456 124 F N 2.475 122.407 119.950 -0.029 0.000 2.046 124 F HA -0.096 4.432 4.527 0.001 0.000 0.297 124 F C 2.527 178.370 175.800 0.072 0.000 1.123 124 F CA 1.304 59.313 58.000 0.016 0.000 1.199 124 F CB -0.973 38.084 39.000 0.094 0.000 0.972 124 F HN 0.152 nan 8.300 nan 0.000 0.474 125 A N 0.168 123.033 122.820 0.076 0.000 1.892 125 A HA -0.281 4.039 4.320 0.000 0.000 0.218 125 A C 2.121 179.640 177.584 -0.109 0.000 1.188 125 A CA 2.057 54.060 52.037 -0.056 0.000 0.631 125 A CB -1.067 18.000 19.000 0.113 0.000 0.822 125 A HN 0.688 nan 8.150 nan 0.000 0.447 126 Q N 0.101 119.873 119.800 -0.047 0.000 2.170 126 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 126 Q C 2.421 178.372 176.000 -0.082 0.000 0.976 126 Q CA 1.788 57.563 55.803 -0.046 0.000 0.858 126 Q CB -0.332 28.396 28.738 -0.017 0.000 0.907 126 Q HN 0.891 nan 8.270 nan 0.000 0.433 127 S N 0.626 116.250 115.700 -0.125 0.000 2.371 127 S HA -0.078 4.392 4.470 0.000 0.000 0.224 127 S C 2.024 176.529 174.600 -0.158 0.000 1.029 127 S CA 0.586 58.709 58.200 -0.128 0.000 0.978 127 S CB -0.298 62.822 63.200 -0.134 0.000 0.833 127 S HN 0.213 nan 8.310 nan 0.000 0.466 128 I N 2.119 122.535 120.570 -0.257 0.000 2.163 128 I HA -0.095 4.075 4.170 0.000 0.000 0.240 128 I C 2.565 178.603 176.117 -0.131 0.000 1.081 128 I CA 1.199 62.363 61.300 -0.225 0.000 1.353 128 I CB -1.138 36.666 38.000 -0.328 0.000 1.054 128 I HN 0.286 nan 8.210 nan 0.000 0.407 129 I N 1.644 122.145 120.570 -0.114 0.000 2.185 129 I HA -0.349 3.821 4.170 0.000 0.000 0.246 129 I C 2.758 178.844 176.117 -0.051 0.000 1.088 129 I CA 2.044 63.306 61.300 -0.064 0.000 1.347 129 I CB -0.379 37.596 38.000 -0.041 0.000 1.041 129 I HN 0.333 nan 8.210 nan 0.000 0.415 130 S N -0.487 115.180 115.700 -0.056 0.000 2.474 130 S HA -0.154 4.316 4.470 0.000 0.000 0.235 130 S C 1.894 176.471 174.600 -0.039 0.000 0.997 130 S CA 1.351 59.527 58.200 -0.041 0.000 0.949 130 S CB -0.890 62.286 63.200 -0.040 0.000 0.766 130 S HN 0.634 nan 8.310 nan 0.000 0.517 131 T N -0.982 113.543 114.554 -0.048 0.000 3.044 131 T HA 0.272 4.622 4.350 0.000 0.000 0.255 131 T C 1.499 176.179 174.700 -0.034 0.000 1.073 131 T CA 0.064 62.140 62.100 -0.040 0.000 1.125 131 T CB -0.467 68.374 68.868 -0.046 0.000 0.908 131 T HN 0.229 nan 8.240 nan 0.000 0.480 132 L N 1.961 123.161 121.223 -0.038 0.000 2.376 132 L HA 0.263 4.603 4.340 0.000 0.000 0.219 132 L C 0.854 177.710 176.870 -0.024 0.000 1.133 132 L CA 0.986 55.807 54.840 -0.032 0.000 0.816 132 L CB -0.508 41.530 42.059 -0.035 0.000 0.933 132 L HN 0.444 nan 8.230 nan 0.000 0.449 133 T N 0.000 114.541 114.554 -0.021 0.000 3.816 133 T HA 0.000 4.350 4.350 0.000 0.000 0.228 133 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 133 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658