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 1kfy_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 T N 0.302 114.859 114.554 0.005 0.000 2.932 2 T HA 0.276 4.626 4.350 -0.000 0.000 0.312 2 T C 0.732 175.436 174.700 0.007 0.000 1.071 2 T CA 0.030 62.134 62.100 0.006 0.000 1.128 2 T CB 0.119 68.991 68.868 0.007 0.000 0.984 2 T HN 0.691 nan 8.240 nan 0.000 0.549 3 K N 2.525 122.929 120.400 0.007 0.000 2.397 3 K HA 0.180 4.500 4.320 -0.000 0.000 0.202 3 K C 0.423 177.030 176.600 0.011 0.000 1.022 3 K CA -0.145 56.147 56.287 0.008 0.000 1.141 3 K CB 0.429 32.933 32.500 0.006 0.000 0.857 3 K HN 0.447 nan 8.250 nan 0.000 0.514 4 R N 1.586 122.094 120.500 0.012 0.000 2.234 4 R HA 0.177 4.517 4.340 -0.000 0.000 0.324 4 R C -0.178 176.136 176.300 0.024 0.000 1.054 4 R CA -0.053 56.057 56.100 0.017 0.000 0.912 4 R CB 0.746 31.055 30.300 0.015 0.000 1.030 4 R HN -0.124 nan 8.270 nan 0.000 0.455 5 K N 4.009 124.429 120.400 0.033 0.000 2.624 5 K HA 0.251 4.571 4.320 -0.000 0.000 0.200 5 K C -2.295 174.349 176.600 0.074 0.000 1.036 5 K CA -1.691 54.625 56.287 0.049 0.000 1.029 5 K CB 0.994 33.525 32.500 0.052 0.000 1.317 5 K HN 0.321 nan 8.250 nan 0.000 0.555 6 P HA -0.101 nan 4.420 nan 0.000 0.260 6 P C -1.331 176.033 177.300 0.105 0.000 1.207 6 P CA 0.046 63.188 63.100 0.070 0.000 0.780 6 P CB 0.020 31.740 31.700 0.033 0.000 0.789 7 Y N 4.002 124.302 120.300 -0.001 0.000 2.350 7 Y HA 0.307 4.857 4.550 -0.000 0.000 0.340 7 Y C -0.221 175.679 175.900 -0.001 0.000 1.006 7 Y CA -0.504 57.596 58.100 -0.001 0.000 1.166 7 Y CB 0.854 39.314 38.460 0.000 0.000 1.168 7 Y HN 0.091 nan 8.280 nan 0.000 0.502 8 V N 8.308 127.974 119.914 -0.413 0.000 2.294 8 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 8 V C 0.004 175.846 176.094 -0.420 0.000 1.027 8 V CA -0.806 61.316 62.300 -0.296 0.000 0.823 8 V CB 0.350 32.052 31.823 -0.202 0.000 1.030 8 V HN 0.726 nan 8.190 nan 0.000 0.457 9 R N 5.648 126.014 120.500 -0.223 0.000 2.698 9 R HA 0.221 4.561 4.340 -0.000 0.000 0.266 9 R C -1.999 174.237 176.300 -0.106 0.000 1.026 9 R CA -0.677 55.350 56.100 -0.121 0.000 1.102 9 R CB 0.205 30.532 30.300 0.045 0.000 0.978 9 R HN 0.523 nan 8.270 nan 0.000 0.436 10 P HA 0.156 nan 4.420 nan 0.000 0.282 10 P C -1.078 176.219 177.300 -0.006 0.000 1.259 10 P CA -0.498 62.575 63.100 -0.045 0.000 0.826 10 P CB 1.135 32.816 31.700 -0.033 0.000 1.064 11 M N 1.467 121.067 119.600 0.001 0.000 2.023 11 M HA 0.201 4.681 4.480 -0.000 0.000 0.325 11 M C -0.315 176.041 176.300 0.094 0.000 0.963 11 M CA -0.248 55.070 55.300 0.031 0.000 0.928 11 M CB 0.901 33.481 32.600 -0.032 0.000 1.429 11 M HN 0.319 nan 8.290 nan 0.000 0.404 12 T N 1.239 115.867 114.554 0.122 0.000 2.802 12 T HA 0.024 4.374 4.350 -0.000 0.000 0.305 12 T C 1.379 176.216 174.700 0.229 0.000 1.053 12 T CA 0.221 62.398 62.100 0.128 0.000 1.058 12 T CB 0.953 69.865 68.868 0.072 0.000 0.988 12 T HN 0.814 nan 8.240 nan 0.000 0.539 13 S N -0.051 115.748 115.700 0.164 0.000 2.515 13 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 13 S C 1.475 176.125 174.600 0.084 0.000 0.987 13 S CA 0.889 59.206 58.200 0.196 0.000 0.936 13 S CB -0.546 62.737 63.200 0.139 0.000 0.766 13 S HN 0.839 nan 8.310 nan 0.000 0.528 14 T N -1.115 113.396 114.554 -0.072 0.000 3.258 14 T HA 0.236 4.586 4.350 -0.000 0.000 0.263 14 T C 1.296 175.670 174.700 -0.542 0.000 0.983 14 T CA -0.557 61.284 62.100 -0.431 0.000 0.907 14 T CB -0.825 67.847 68.868 -0.326 0.000 1.096 14 T HN 0.715 nan 8.240 nan 0.000 0.556 15 W N 1.259 122.430 121.300 -0.215 0.000 2.381 15 W HA -0.048 4.612 4.660 0.001 0.000 0.301 15 W C 1.771 178.184 176.519 -0.178 0.000 1.205 15 W CA 0.617 57.869 57.345 -0.155 0.000 1.285 15 W CB -1.217 28.192 29.460 -0.086 0.000 1.133 15 W HN 0.534 nan 8.180 nan 0.000 0.521 16 W N 2.060 122.606 121.300 -1.256 0.000 2.421 16 W HA 0.010 4.670 4.660 -0.000 0.000 0.270 16 W C 1.454 177.867 176.519 -0.177 0.000 1.233 16 W CA 0.809 57.604 57.345 -0.917 0.000 1.226 16 W CB -1.299 27.335 29.460 -1.377 0.000 1.121 16 W HN -0.030 nan 8.180 nan 0.000 0.579 17 K N 0.850 120.480 120.400 -1.284 0.000 2.360 17 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 17 K C 1.920 178.361 176.600 -0.265 0.000 1.046 17 K CA 0.961 56.704 56.287 -0.907 0.000 0.945 17 K CB 0.136 32.047 32.500 -0.981 0.000 0.750 17 K HN -0.015 nan 8.250 nan 0.000 0.464 18 K N 0.998 121.345 120.400 -0.089 0.000 1.993 18 K HA -0.071 4.249 4.320 -0.000 0.000 0.220 18 K C 1.063 177.746 176.600 0.138 0.000 1.028 18 K CA 0.314 56.642 56.287 0.067 0.000 0.994 18 K CB -1.053 31.552 32.500 0.175 0.000 0.788 18 K HN 0.031 nan 8.250 nan 0.000 0.445 19 L N 3.463 124.836 121.223 0.249 0.000 2.410 19 L HA 0.102 4.442 4.340 -0.000 0.000 0.273 19 L C -1.937 175.060 176.870 0.213 0.000 1.144 19 L CA -1.057 53.881 54.840 0.164 0.000 0.863 19 L CB 0.729 42.790 42.059 0.004 0.000 1.140 19 L HN 0.061 nan 8.230 nan 0.000 0.463 20 P HA -0.265 nan 4.420 nan 0.000 0.216 20 P C 1.344 178.810 177.300 0.277 0.000 1.154 20 P CA 1.616 64.837 63.100 0.201 0.000 0.865 20 P CB -0.112 31.667 31.700 0.132 0.000 0.789 21 F N -1.285 118.700 119.950 0.058 0.000 2.154 21 F HA -0.263 4.264 4.527 0.000 0.000 0.301 21 F C 1.987 177.965 175.800 0.297 0.000 1.087 21 F CA 1.631 59.678 58.000 0.078 0.000 1.274 21 F CB -0.685 38.248 39.000 -0.111 0.000 1.009 21 F HN -0.098 nan 8.300 nan 0.000 0.485 22 Y N 0.070 120.724 120.300 0.590 0.000 2.220 22 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 22 Y C 2.513 178.715 175.900 0.504 0.000 1.129 22 Y CA 1.102 59.561 58.100 0.598 0.000 1.161 22 Y CB -1.115 37.717 38.460 0.619 0.000 0.997 22 Y HN -0.049 nan 8.280 nan 0.000 0.522 23 R N -0.807 120.050 120.500 0.595 0.000 2.096 23 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 23 R C 2.171 178.662 176.300 0.318 0.000 1.139 23 R CA 2.065 58.455 56.100 0.484 0.000 0.952 23 R CB -1.023 29.508 30.300 0.386 0.000 0.854 23 R HN 0.314 nan 8.270 nan 0.000 0.436 24 F N 0.591 120.642 119.950 0.168 0.000 2.293 24 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 24 F C 2.160 178.009 175.800 0.081 0.000 1.086 24 F CA 1.050 59.086 58.000 0.060 0.000 1.375 24 F CB -0.161 38.817 39.000 -0.036 0.000 1.045 24 F HN 0.037 nan 8.300 nan 0.000 0.516 25 Y N -0.031 120.375 120.300 0.176 0.000 2.220 25 Y HA -0.201 4.350 4.550 0.000 0.000 0.291 25 Y C 2.164 178.042 175.900 -0.037 0.000 1.129 25 Y CA 1.658 59.828 58.100 0.117 0.000 1.161 25 Y CB -0.406 38.247 38.460 0.322 0.000 0.997 25 Y HN -0.039 nan 8.280 nan 0.000 0.522 26 M N -0.116 119.416 119.600 -0.114 0.000 2.080 26 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 26 M C 2.271 178.309 176.300 -0.437 0.000 1.068 26 M CA 1.403 56.433 55.300 -0.450 0.000 1.109 26 M CB -1.489 30.739 32.600 -0.620 0.000 1.342 26 M HN 0.502 nan 8.290 nan 0.000 0.405 27 L N 0.436 121.458 121.223 -0.335 0.000 1.989 27 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 27 L C 2.753 179.390 176.870 -0.388 0.000 1.071 27 L CA 1.935 56.572 54.840 -0.339 0.000 0.749 27 L CB -0.697 41.157 42.059 -0.342 0.000 0.890 27 L HN 0.259 nan 8.230 nan 0.000 0.431 28 R N -0.437 119.768 120.500 -0.492 0.000 2.096 28 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 28 R C 1.982 178.123 176.300 -0.265 0.000 1.139 28 R CA 1.924 57.798 56.100 -0.376 0.000 0.952 28 R CB -0.329 29.780 30.300 -0.319 0.000 0.854 28 R HN 0.488 nan 8.270 nan 0.000 0.436 29 E N -0.746 119.233 120.200 -0.368 0.000 2.208 29 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 29 E C 1.865 178.314 176.600 -0.251 0.000 0.988 29 E CA 1.003 57.220 56.400 -0.306 0.000 0.828 29 E CB -0.348 29.090 29.700 -0.437 0.000 0.763 29 E HN 0.576 nan 8.360 nan 0.000 0.478 30 G N 1.746 110.378 108.800 -0.281 0.000 2.479 30 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 30 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 30 G C 1.722 176.519 174.900 -0.172 0.000 1.115 30 G CA 1.610 46.573 45.100 -0.228 0.000 0.757 30 G HN 0.414 nan 8.290 nan 0.000 0.560 31 T N -1.050 113.404 114.554 -0.167 0.000 2.929 31 T HA 0.141 4.491 4.350 -0.000 0.000 0.271 31 T C 2.488 177.104 174.700 -0.139 0.000 1.085 31 T CA 1.454 63.472 62.100 -0.136 0.000 1.125 31 T CB -0.259 68.542 68.868 -0.112 0.000 0.874 31 T HN 0.348 nan 8.240 nan 0.000 0.494 32 A N 1.338 124.071 122.820 -0.145 0.000 1.948 32 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 32 A C 2.579 180.118 177.584 -0.074 0.000 1.177 32 A CA 1.831 53.791 52.037 -0.127 0.000 0.636 32 A CB -1.204 17.730 19.000 -0.110 0.000 0.815 32 A HN 0.450 nan 8.150 nan 0.000 0.449 33 V N 0.433 120.308 119.914 -0.065 0.000 2.214 33 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 33 V C -0.004 176.119 176.094 0.048 0.000 1.047 33 V CA 2.568 64.855 62.300 -0.022 0.000 0.998 33 V CB -1.759 30.029 31.823 -0.058 0.000 0.633 33 V HN 0.385 nan 8.190 nan 0.000 0.446 34 P HA -0.145 nan 4.420 nan 0.000 0.219 34 P C 1.529 178.953 177.300 0.207 0.000 1.146 34 P CA 1.841 65.020 63.100 0.131 0.000 0.808 34 P CB -0.145 31.574 31.700 0.031 0.000 0.779 35 A N -0.305 122.555 122.820 0.067 0.000 1.873 35 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 35 A C 2.277 179.918 177.584 0.096 0.000 1.186 35 A CA 2.187 54.248 52.037 0.040 0.000 0.616 35 A CB -1.798 17.140 19.000 -0.103 0.000 0.823 35 A HN 0.186 nan 8.150 nan 0.000 0.442 36 V N -3.157 116.801 119.914 0.073 0.000 2.379 36 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 36 V C 2.304 178.449 176.094 0.085 0.000 1.044 36 V CA 1.487 63.819 62.300 0.052 0.000 1.036 36 V CB -1.426 30.415 31.823 0.030 0.000 0.664 36 V HN 0.798 nan 8.190 nan 0.000 0.453 37 W N 0.590 121.884 121.300 -0.010 0.000 2.325 37 W HA -0.292 4.368 4.660 -0.000 0.000 0.299 37 W C 2.168 178.696 176.519 0.016 0.000 1.215 37 W CA 2.065 59.401 57.345 -0.016 0.000 1.244 37 W CB -0.538 28.925 29.460 0.005 0.000 1.140 37 W HN 0.393 nan 8.180 nan 0.000 0.523 38 F N 1.871 121.658 119.950 -0.273 0.000 2.206 38 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 38 F C 2.681 178.300 175.800 -0.302 0.000 1.090 38 F CA 2.156 59.944 58.000 -0.353 0.000 1.323 38 F CB -0.820 38.129 39.000 -0.085 0.000 1.028 38 F HN -0.273 nan 8.300 nan 0.000 0.492 39 S N 0.555 116.126 115.700 -0.216 0.000 2.368 39 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 39 S C 2.082 176.475 174.600 -0.345 0.000 1.029 39 S CA 1.218 59.262 58.200 -0.261 0.000 0.988 39 S CB -0.318 62.816 63.200 -0.111 0.000 0.838 39 S HN 0.248 nan 8.310 nan 0.000 0.462 40 I N 1.921 122.272 120.570 -0.366 0.000 2.127 40 I HA -0.157 4.013 4.170 -0.000 0.000 0.241 40 I C 2.366 178.087 176.117 -0.661 0.000 1.075 40 I CA 1.455 62.493 61.300 -0.435 0.000 1.334 40 I CB -1.559 36.166 38.000 -0.457 0.000 1.040 40 I HN 0.386 nan 8.210 nan 0.000 0.405 41 E N 0.626 120.287 120.200 -0.898 0.000 2.097 41 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 41 E C 2.408 178.731 176.600 -0.461 0.000 1.000 41 E CA 1.048 56.958 56.400 -0.817 0.000 0.804 41 E CB -0.148 29.074 29.700 -0.797 0.000 0.740 41 E HN 0.444 nan 8.360 nan 0.000 0.454 42 L N 0.638 121.531 121.223 -0.549 0.000 2.131 42 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 42 L C 2.362 179.075 176.870 -0.261 0.000 1.092 42 L CA 0.821 55.417 54.840 -0.406 0.000 0.759 42 L CB -0.356 41.432 42.059 -0.451 0.000 0.903 42 L HN 0.226 nan 8.230 nan 0.000 0.435 43 I N -1.389 119.061 120.570 -0.200 0.000 2.233 43 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 43 I C 2.480 178.663 176.117 0.111 0.000 1.093 43 I CA 1.009 62.297 61.300 -0.019 0.000 1.380 43 I CB -0.369 37.665 38.000 0.057 0.000 1.067 43 I HN 0.070 nan 8.210 nan 0.000 0.413 44 F N 1.800 121.629 119.950 -0.203 0.000 2.043 44 F HA -0.217 4.310 4.527 0.000 0.000 0.297 44 F C 2.641 178.137 175.800 -0.506 0.000 1.118 44 F CA 1.557 59.405 58.000 -0.253 0.000 1.202 44 F CB -1.641 37.210 39.000 -0.248 0.000 0.965 44 F HN 0.056 nan 8.300 nan 0.000 0.482 45 G N -0.220 108.098 108.800 -0.803 0.000 2.476 45 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 45 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 45 G C 1.712 176.336 174.900 -0.461 0.000 1.164 45 G CA 1.031 45.200 45.100 -1.553 0.000 0.768 45 G HN 0.361 nan 8.290 nan 0.000 0.560 46 L N -0.457 120.604 121.223 -0.271 0.000 2.012 46 L HA 0.073 4.413 4.340 -0.000 0.000 0.210 46 L C 2.453 179.179 176.870 -0.240 0.000 1.073 46 L CA 1.693 56.397 54.840 -0.228 0.000 0.748 46 L CB -0.729 41.142 42.059 -0.312 0.000 0.891 46 L HN 0.184 nan 8.230 nan 0.000 0.431 47 F N -0.393 119.484 119.950 -0.121 0.000 2.367 47 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 47 F C 2.424 178.171 175.800 -0.088 0.000 1.094 47 F CA 0.912 58.854 58.000 -0.097 0.000 1.409 47 F CB -0.858 38.079 39.000 -0.105 0.000 1.064 47 F HN 0.189 nan 8.300 nan 0.000 0.528 48 A N -0.459 122.382 122.820 0.035 0.000 2.014 48 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 48 A C 2.060 179.752 177.584 0.179 0.000 1.163 48 A CA 0.982 53.042 52.037 0.038 0.000 0.652 48 A CB -0.841 18.108 19.000 -0.085 0.000 0.808 48 A HN 0.320 nan 8.150 nan 0.000 0.449 49 L N -0.611 120.736 121.223 0.206 0.000 2.083 49 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 49 L C 2.147 179.047 176.870 0.049 0.000 1.083 49 L CA 1.887 56.848 54.840 0.202 0.000 0.752 49 L CB -0.277 41.812 42.059 0.050 0.000 0.899 49 L HN 0.128 nan 8.230 nan 0.000 0.433 50 K N -0.119 120.293 120.400 0.020 0.000 2.167 50 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 50 K C 1.177 177.803 176.600 0.044 0.000 1.052 50 K CA 0.899 57.190 56.287 0.007 0.000 0.956 50 K CB -0.288 32.206 32.500 -0.011 0.000 0.735 50 K HN 0.531 nan 8.250 nan 0.000 0.451 51 N N 0.761 119.505 118.700 0.074 0.000 2.416 51 N HA 0.052 4.792 4.740 -0.000 0.000 0.215 51 N C 0.045 175.594 175.510 0.065 0.000 1.208 51 N CA 0.047 53.133 53.050 0.061 0.000 0.834 51 N CB 0.211 38.729 38.487 0.052 0.000 1.072 51 N HN 0.187 nan 8.380 nan 0.000 0.472 52 G N 1.799 110.638 108.800 0.066 0.000 2.785 52 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.685 52 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.685 52 G C -1.548 173.427 174.900 0.126 0.000 1.480 52 G CA -0.957 44.184 45.100 0.069 0.000 0.915 52 G HN 0.049 nan 8.290 nan 0.000 0.576 53 P HA -0.226 nan 4.420 nan 0.000 0.218 53 P C 1.319 178.731 177.300 0.186 0.000 1.150 53 P CA 2.058 65.256 63.100 0.164 0.000 0.841 53 P CB 0.171 31.926 31.700 0.092 0.000 0.784 54 E N 0.601 120.874 120.200 0.121 0.000 2.058 54 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 54 E C 2.141 178.804 176.600 0.105 0.000 0.997 54 E CA 1.875 58.332 56.400 0.095 0.000 0.801 54 E CB -1.143 28.593 29.700 0.061 0.000 0.746 54 E HN 0.202 nan 8.360 nan 0.000 0.450 55 A N 0.715 123.605 122.820 0.116 0.000 1.897 55 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 55 A C 2.229 179.901 177.584 0.146 0.000 1.181 55 A CA 1.224 53.321 52.037 0.100 0.000 0.620 55 A CB -1.314 17.735 19.000 0.081 0.000 0.821 55 A HN 0.670 nan 8.150 nan 0.000 0.443 56 W N 1.097 122.440 121.300 0.072 0.000 2.342 56 W HA -0.192 4.468 4.660 -0.000 0.000 0.297 56 W C 2.037 178.666 176.519 0.183 0.000 1.213 56 W CA 2.022 59.445 57.345 0.129 0.000 1.251 56 W CB -0.285 29.225 29.460 0.083 0.000 1.136 56 W HN 0.407 nan 8.180 nan 0.000 0.526 57 A N 0.796 123.704 122.820 0.147 0.000 2.015 57 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 57 A C 2.259 179.837 177.584 -0.011 0.000 1.163 57 A CA 1.834 53.910 52.037 0.065 0.000 0.646 57 A CB -1.388 17.687 19.000 0.124 0.000 0.806 57 A HN 0.354 nan 8.150 nan 0.000 0.448 58 G N -1.550 107.259 108.800 0.015 0.000 2.430 58 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 58 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 58 G C 1.399 176.318 174.900 0.033 0.000 1.146 58 G CA 0.868 45.982 45.100 0.024 0.000 0.793 58 G HN 0.536 nan 8.290 nan 0.000 0.537 59 F N 1.303 121.131 119.950 -0.204 0.000 2.084 59 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 59 F C 2.603 178.292 175.800 -0.185 0.000 1.111 59 F CA 1.270 59.129 58.000 -0.235 0.000 1.224 59 F CB -0.044 38.674 39.000 -0.471 0.000 0.991 59 F HN -0.016 nan 8.300 nan 0.000 0.471 60 V N 0.526 120.133 119.914 -0.511 0.000 2.469 60 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 60 V C 1.848 177.798 176.094 -0.239 0.000 1.064 60 V CA 2.323 64.353 62.300 -0.449 0.000 1.066 60 V CB -0.866 30.796 31.823 -0.268 0.000 0.667 60 V HN 0.398 nan 8.190 nan 0.000 0.461 61 D N -0.646 119.679 120.400 -0.127 0.000 2.144 61 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 61 D C 1.900 178.179 176.300 -0.036 0.000 0.978 61 D CA 1.157 55.125 54.000 -0.053 0.000 0.833 61 D CB -0.143 40.655 40.800 -0.003 0.000 0.961 61 D HN 0.428 nan 8.370 nan 0.000 0.470 62 F N 0.792 120.644 119.950 -0.164 0.000 2.102 62 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 62 F C 1.724 177.435 175.800 -0.150 0.000 1.105 62 F CA 1.284 59.216 58.000 -0.114 0.000 1.239 62 F CB -0.210 38.752 39.000 -0.063 0.000 0.991 62 F HN -0.047 nan 8.300 nan 0.000 0.474 63 L N 0.053 121.116 121.223 -0.266 0.000 2.265 63 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 63 L C 1.976 178.691 176.870 -0.259 0.000 1.117 63 L CA 1.086 55.728 54.840 -0.330 0.000 0.782 63 L CB -0.793 41.062 42.059 -0.340 0.000 0.914 63 L HN 0.307 nan 8.230 nan 0.000 0.441 64 Q N -0.452 119.222 119.800 -0.210 0.000 2.403 64 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 64 Q C 1.571 177.485 176.000 -0.144 0.000 0.932 64 Q CA -0.241 55.478 55.803 -0.140 0.000 0.945 64 Q CB -0.049 28.633 28.738 -0.093 0.000 1.045 64 Q HN 0.434 nan 8.270 nan 0.000 0.511 65 N N 1.969 120.537 118.700 -0.220 0.000 2.217 65 N HA -0.209 4.531 4.740 -0.000 0.000 0.195 65 N C -0.957 174.480 175.510 -0.121 0.000 0.950 65 N CA 1.928 54.859 53.050 -0.197 0.000 0.910 65 N CB -0.503 37.809 38.487 -0.293 0.000 1.073 65 N HN 0.302 nan 8.380 nan 0.000 0.663 66 P HA 0.157 nan 4.420 nan 0.000 0.261 66 P C 1.331 178.572 177.300 -0.099 0.000 1.352 66 P CA 0.139 63.180 63.100 -0.098 0.000 0.891 66 P CB 0.271 31.932 31.700 -0.065 0.000 1.383 67 V N 0.534 120.382 119.914 -0.110 0.000 2.427 67 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 67 V C 2.423 178.441 176.094 -0.125 0.000 1.051 67 V CA 1.231 63.470 62.300 -0.102 0.000 1.048 67 V CB -0.693 31.076 31.823 -0.090 0.000 0.666 67 V HN 0.056 nan 8.190 nan 0.000 0.456 68 I N 0.085 120.541 120.570 -0.190 0.000 2.454 68 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 68 I C 2.378 178.438 176.117 -0.094 0.000 1.156 68 I CA 1.343 62.527 61.300 -0.193 0.000 1.433 68 I CB -0.991 36.692 38.000 -0.528 0.000 1.082 68 I HN 0.187 nan 8.210 nan 0.000 0.432 69 V N 0.795 120.644 119.914 -0.108 0.000 2.515 69 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 69 V C 2.412 178.486 176.094 -0.033 0.000 1.058 69 V CA 1.302 63.568 62.300 -0.057 0.000 1.064 69 V CB -0.214 31.573 31.823 -0.061 0.000 0.675 69 V HN 0.266 nan 8.190 nan 0.000 0.461 70 I N -0.347 120.193 120.570 -0.050 0.000 2.193 70 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 70 I C 2.309 178.398 176.117 -0.047 0.000 1.084 70 I CA 1.664 62.936 61.300 -0.047 0.000 1.365 70 I CB -0.258 37.707 38.000 -0.058 0.000 1.064 70 I HN 0.205 nan 8.210 nan 0.000 0.410 71 I N 0.881 121.411 120.570 -0.066 0.000 2.194 71 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 71 I C 1.958 178.084 176.117 0.015 0.000 1.093 71 I CA 1.920 63.164 61.300 -0.094 0.000 1.355 71 I CB -0.691 37.197 38.000 -0.188 0.000 1.046 71 I HN 0.362 nan 8.210 nan 0.000 0.413 72 N N 0.462 119.222 118.700 0.099 0.000 2.331 72 N HA -0.071 4.669 4.740 -0.000 0.000 0.180 72 N C 1.959 177.500 175.510 0.051 0.000 1.019 72 N CA 0.564 53.706 53.050 0.154 0.000 0.881 72 N CB 0.117 38.707 38.487 0.171 0.000 0.972 72 N HN 0.297 nan 8.380 nan 0.000 0.435 73 L N 0.853 122.085 121.223 0.016 0.000 2.072 73 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 73 L C 2.094 178.954 176.870 -0.016 0.000 1.079 73 L CA 0.809 55.647 54.840 -0.004 0.000 0.752 73 L CB -0.275 41.778 42.059 -0.010 0.000 0.906 73 L HN 0.198 nan 8.230 nan 0.000 0.436 74 I N -0.445 120.111 120.570 -0.024 0.000 2.208 74 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 74 I C 2.436 178.533 176.117 -0.034 0.000 1.097 74 I CA 1.597 62.874 61.300 -0.039 0.000 1.363 74 I CB -0.688 37.273 38.000 -0.065 0.000 1.051 74 I HN 0.280 nan 8.210 nan 0.000 0.413 75 T N 1.349 115.899 114.554 -0.008 0.000 2.759 75 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 75 T C 1.829 176.485 174.700 -0.074 0.000 1.042 75 T CA 1.276 63.376 62.100 0.000 0.000 1.140 75 T CB -0.294 68.635 68.868 0.100 0.000 0.864 75 T HN 0.191 nan 8.240 nan 0.000 0.455 76 L N 1.260 122.438 121.223 -0.074 0.000 2.072 76 L HA 0.245 4.585 4.340 -0.000 0.000 0.205 76 L C 2.593 179.431 176.870 -0.052 0.000 1.079 76 L CA 1.624 56.409 54.840 -0.091 0.000 0.752 76 L CB -1.156 40.865 42.059 -0.064 0.000 0.906 76 L HN 0.194 nan 8.230 nan 0.000 0.436 77 A N -0.050 122.750 122.820 -0.034 0.000 1.851 77 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 77 A C 2.488 180.057 177.584 -0.024 0.000 1.195 77 A CA 2.326 54.352 52.037 -0.019 0.000 0.622 77 A CB -1.418 17.571 19.000 -0.019 0.000 0.831 77 A HN 0.577 nan 8.150 nan 0.000 0.444 78 A N -0.303 122.493 122.820 -0.041 0.000 1.917 78 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 78 A C 2.524 180.085 177.584 -0.038 0.000 1.182 78 A CA 2.534 54.540 52.037 -0.051 0.000 0.633 78 A CB -1.117 17.845 19.000 -0.063 0.000 0.819 78 A HN 1.219 nan 8.150 nan 0.000 0.448 79 A N -0.545 122.241 122.820 -0.056 0.000 1.933 79 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 79 A C 2.190 179.760 177.584 -0.023 0.000 1.175 79 A CA 1.531 53.534 52.037 -0.057 0.000 0.628 79 A CB -0.527 18.400 19.000 -0.122 0.000 0.814 79 A HN 0.487 nan 8.150 nan 0.000 0.444 80 L N -1.149 120.066 121.223 -0.012 0.000 2.072 80 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 80 L C 2.506 179.394 176.870 0.029 0.000 1.079 80 L CA 0.940 55.794 54.840 0.024 0.000 0.752 80 L CB -0.470 41.630 42.059 0.069 0.000 0.906 80 L HN 0.472 nan 8.230 nan 0.000 0.436 81 L N -0.196 121.043 121.223 0.027 0.000 2.079 81 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 81 L C 2.538 179.413 176.870 0.007 0.000 1.081 81 L CA 2.072 56.928 54.840 0.027 0.000 0.752 81 L CB -0.753 41.293 42.059 -0.020 0.000 0.896 81 L HN 0.306 nan 8.230 nan 0.000 0.433 82 H N -1.230 117.785 119.070 -0.092 0.000 2.326 82 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 82 H C 1.970 177.205 175.328 -0.156 0.000 1.081 82 H CA 2.286 58.269 56.048 -0.108 0.000 1.334 82 H CB -0.393 29.265 29.762 -0.173 0.000 1.385 82 H HN 0.342 nan 8.280 nan 0.000 0.504 83 T N 1.302 115.560 114.554 -0.494 0.000 2.708 83 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 83 T C 1.978 176.206 174.700 -0.787 0.000 1.037 83 T CA 1.313 62.886 62.100 -0.879 0.000 1.146 83 T CB -0.136 68.282 68.868 -0.751 0.000 0.865 83 T HN 0.197 nan 8.240 nan 0.000 0.435 84 K N 1.073 121.344 120.400 -0.214 0.000 2.001 84 K HA -0.157 4.163 4.320 -0.000 0.000 0.214 84 K C 2.608 179.268 176.600 0.099 0.000 1.050 84 K CA 2.340 58.726 56.287 0.166 0.000 0.934 84 K CB -0.971 31.704 32.500 0.292 0.000 0.718 84 K HN 0.564 nan 8.250 nan 0.000 0.443 85 T N -1.625 112.970 114.554 0.068 0.000 2.867 85 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 85 T C 1.900 176.645 174.700 0.075 0.000 1.057 85 T CA 0.868 63.042 62.100 0.122 0.000 1.136 85 T CB -0.665 68.291 68.868 0.147 0.000 0.874 85 T HN 0.426 nan 8.240 nan 0.000 0.466 86 W N 1.264 122.389 121.300 -0.292 0.000 2.333 86 W HA -0.110 4.550 4.660 0.000 0.000 0.316 86 W C 1.822 178.321 176.519 -0.033 0.000 1.215 86 W CA 0.905 58.083 57.345 -0.278 0.000 1.278 86 W CB -0.576 28.471 29.460 -0.688 0.000 1.154 86 W HN 0.307 nan 8.180 nan 0.000 0.486 87 F N 0.932 120.857 119.950 -0.042 0.000 2.126 87 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 87 F C 2.412 178.167 175.800 -0.074 0.000 1.096 87 F CA 1.406 59.334 58.000 -0.121 0.000 1.255 87 F CB -0.486 38.341 39.000 -0.288 0.000 0.997 87 F HN -0.051 nan 8.300 nan 0.000 0.479 88 E N 0.662 120.973 120.200 0.186 0.000 2.051 88 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 88 E C 2.131 178.750 176.600 0.031 0.000 0.991 88 E CA 1.352 57.824 56.400 0.121 0.000 0.799 88 E CB -0.243 29.537 29.700 0.135 0.000 0.748 88 E HN 0.440 nan 8.360 nan 0.000 0.449 89 L N 0.526 121.724 121.223 -0.041 0.000 2.095 89 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 89 L C 2.604 179.355 176.870 -0.198 0.000 1.080 89 L CA 0.813 55.583 54.840 -0.116 0.000 0.759 89 L CB -0.522 41.441 42.059 -0.160 0.000 0.914 89 L HN 0.086 nan 8.230 nan 0.000 0.439 90 A N 0.938 123.566 122.820 -0.320 0.000 1.915 90 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 90 A C 0.080 177.584 177.584 -0.132 0.000 1.198 90 A CA 2.304 54.168 52.037 -0.288 0.000 0.647 90 A CB -2.070 16.785 19.000 -0.242 0.000 0.825 90 A HN 0.314 nan 8.150 nan 0.000 0.456 91 P HA -0.136 nan 4.420 nan 0.000 0.221 91 P C 0.814 178.092 177.300 -0.037 0.000 1.145 91 P CA 1.080 64.152 63.100 -0.047 0.000 0.795 91 P CB -0.052 31.632 31.700 -0.026 0.000 0.775 92 K N -0.717 119.657 120.400 -0.043 0.000 2.555 92 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 92 K C 1.606 178.188 176.600 -0.029 0.000 1.032 92 K CA 0.808 57.079 56.287 -0.027 0.000 1.004 92 K CB -0.214 32.274 32.500 -0.020 0.000 0.804 92 K HN 0.141 nan 8.250 nan 0.000 0.496 93 A N 1.051 123.845 122.820 -0.042 0.000 2.147 93 A HA 0.276 4.596 4.320 -0.000 0.000 0.211 93 A C 1.005 178.577 177.584 -0.019 0.000 1.160 93 A CA 0.184 52.201 52.037 -0.033 0.000 0.781 93 A CB 0.239 19.211 19.000 -0.046 0.000 0.842 93 A HN 0.201 nan 8.150 nan 0.000 0.475 94 A N 0.327 123.136 122.820 -0.019 0.000 2.312 94 A HA 0.579 4.899 4.320 -0.000 0.000 0.326 94 A C -0.274 177.305 177.584 -0.008 0.000 1.172 94 A CA -0.613 51.416 52.037 -0.012 0.000 0.821 94 A CB 0.366 19.358 19.000 -0.013 0.000 1.166 94 A HN 0.197 nan 8.150 nan 0.000 0.493 95 N N 2.772 121.469 118.700 -0.005 0.000 2.898 95 N HA 0.364 5.104 4.740 -0.000 0.000 0.245 95 N C -1.453 174.056 175.510 -0.002 0.000 1.185 95 N CA -0.047 53.001 53.050 -0.003 0.000 0.879 95 N CB 0.247 38.732 38.487 -0.002 0.000 1.157 95 N HN 0.581 nan 8.380 nan 0.000 0.503 96 I N 3.093 123.661 120.570 -0.003 0.000 2.412 96 I HA 0.406 4.576 4.170 -0.000 0.000 0.296 96 I C 0.057 176.174 176.117 -0.001 0.000 0.987 96 I CA -0.774 60.524 61.300 -0.002 0.000 1.180 96 I CB 1.770 39.768 38.000 -0.004 0.000 1.340 96 I HN 0.135 nan 8.210 nan 0.000 0.455 97 I N 6.833 127.402 120.570 -0.001 0.000 2.339 97 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 97 I C -0.086 176.030 176.117 -0.000 0.000 0.994 97 I CA -0.772 60.528 61.300 -0.000 0.000 1.191 97 I CB 1.522 39.522 38.000 -0.000 0.000 1.343 97 I HN 0.264 nan 8.210 nan 0.000 0.458 98 V N 3.677 123.591 119.914 -0.000 0.000 2.284 98 V HA 0.511 4.631 4.120 -0.000 0.000 0.274 98 V C 0.212 176.306 176.094 0.000 0.000 1.023 98 V CA -0.874 61.426 62.300 -0.000 0.000 0.808 98 V CB 0.669 32.492 31.823 -0.000 0.000 1.035 98 V HN 0.815 nan 8.190 nan 0.000 0.445 99 K N 3.347 123.747 120.400 0.000 0.000 3.125 99 K HA -0.184 4.136 4.320 -0.000 0.000 0.268 99 K C 0.221 176.822 176.600 0.000 0.000 1.078 99 K CA 0.914 57.201 56.287 0.000 0.000 0.775 99 K CB -1.450 31.051 32.500 0.000 0.000 1.253 99 K HN 1.031 nan 8.250 nan 0.000 0.486 100 D N -2.087 118.314 120.400 0.000 0.000 2.765 100 D HA -0.119 4.521 4.640 -0.000 0.000 0.189 100 D C -0.333 175.967 176.300 0.000 0.000 0.939 100 D CA 1.192 55.192 54.000 0.000 0.000 0.998 100 D CB -0.483 40.317 40.800 0.000 0.000 1.044 100 D HN 0.625 nan 8.370 nan 0.000 0.457 101 E N 0.306 120.507 120.200 0.000 0.000 2.266 101 E HA 0.351 4.701 4.350 -0.000 0.000 0.268 101 E C -0.394 176.207 176.600 0.001 0.000 0.879 101 E CA -0.748 55.653 56.400 0.001 0.000 0.762 101 E CB 2.339 32.040 29.700 0.001 0.000 1.199 101 E HN -0.101 nan 8.360 nan 0.000 0.422 102 K N 4.618 125.018 120.400 0.001 0.000 2.292 102 K HA 0.145 4.465 4.320 -0.000 0.000 0.290 102 K C 0.401 177.002 176.600 0.001 0.000 1.083 102 K CA -0.128 56.160 56.287 0.001 0.000 0.918 102 K CB 0.249 32.750 32.500 0.001 0.000 1.089 102 K HN 0.439 nan 8.250 nan 0.000 0.473 103 M N 3.092 122.693 119.600 0.001 0.000 1.791 103 M HA 0.543 5.023 4.480 -0.000 0.000 0.161 103 M C 0.654 176.956 176.300 0.002 0.000 1.144 103 M CA 0.575 55.877 55.300 0.002 0.000 0.949 103 M CB -0.157 32.444 32.600 0.001 0.000 1.011 103 M HN 0.637 nan 8.290 nan 0.000 0.508 104 G N -0.784 108.018 108.800 0.003 0.000 2.796 104 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.571 104 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.571 104 G C -2.488 172.418 174.900 0.009 0.000 1.370 104 G CA -0.393 44.710 45.100 0.004 0.000 0.856 104 G HN 0.695 nan 8.290 nan 0.000 0.538 105 P HA 0.103 nan 4.420 nan 0.000 0.224 105 P C 1.337 178.649 177.300 0.021 0.000 1.159 105 P CA 1.252 64.361 63.100 0.014 0.000 0.824 105 P CB 0.150 31.864 31.700 0.023 0.000 0.833 106 E N 1.232 121.450 120.200 0.029 0.000 2.149 106 E HA -0.211 4.139 4.350 -0.000 0.000 0.215 106 E C -0.605 176.012 176.600 0.028 0.000 1.055 106 E CA 2.505 58.927 56.400 0.036 0.000 0.870 106 E CB -2.532 27.184 29.700 0.028 0.000 0.764 106 E HN 0.390 nan 8.360 nan 0.000 0.463 107 P HA -0.129 nan 4.420 nan 0.000 0.215 107 P C 1.290 178.587 177.300 -0.005 0.000 1.153 107 P CA 1.166 64.269 63.100 0.006 0.000 0.853 107 P CB 0.019 31.719 31.700 0.001 0.000 0.788 108 I N -1.218 119.344 120.570 -0.014 0.000 2.163 108 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 108 I C 2.297 178.373 176.117 -0.069 0.000 1.081 108 I CA 1.271 62.544 61.300 -0.045 0.000 1.353 108 I CB -0.614 37.359 38.000 -0.045 0.000 1.054 108 I HN -0.155 nan 8.210 nan 0.000 0.407 109 I N 0.871 121.430 120.570 -0.019 0.000 2.236 109 I HA -0.354 3.816 4.170 -0.000 0.000 0.249 109 I C 2.472 178.637 176.117 0.080 0.000 1.102 109 I CA 1.651 62.966 61.300 0.025 0.000 1.365 109 I CB -0.507 37.579 38.000 0.143 0.000 1.051 109 I HN 0.242 nan 8.210 nan 0.000 0.420 110 K N 0.462 120.908 120.400 0.077 0.000 2.025 110 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 110 K C 2.344 178.976 176.600 0.053 0.000 1.049 110 K CA 1.644 57.991 56.287 0.100 0.000 0.933 110 K CB -0.149 32.384 32.500 0.054 0.000 0.714 110 K HN 0.188 nan 8.250 nan 0.000 0.438 111 S N 1.705 117.391 115.700 -0.023 0.000 2.353 111 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 111 S C 1.982 176.498 174.600 -0.139 0.000 1.035 111 S CA 1.206 59.372 58.200 -0.057 0.000 1.025 111 S CB -0.381 62.779 63.200 -0.067 0.000 0.902 111 S HN 0.181 nan 8.310 nan 0.000 0.440 112 L N -0.636 120.378 121.223 -0.348 0.000 2.013 112 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 112 L C 2.410 178.922 176.870 -0.596 0.000 1.073 112 L CA 1.593 55.983 54.840 -0.749 0.000 0.753 112 L CB -0.562 40.467 42.059 -1.718 0.000 0.890 112 L HN 0.407 nan 8.230 nan 0.000 0.432 113 W N -0.322 120.744 121.300 -0.390 0.000 2.374 113 W HA -0.171 4.489 4.660 -0.000 0.000 0.288 113 W C 2.670 179.198 176.519 0.015 0.000 1.218 113 W CA 0.835 58.181 57.345 0.001 0.000 1.245 113 W CB -0.153 29.347 29.460 0.067 0.000 1.126 113 W HN 0.137 nan 8.180 nan 0.000 0.545 114 A N -0.295 122.647 122.820 0.202 0.000 1.877 114 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 114 A C 1.952 179.597 177.584 0.101 0.000 1.186 114 A CA 2.023 54.136 52.037 0.127 0.000 0.620 114 A CB -1.191 17.847 19.000 0.064 0.000 0.822 114 A HN 0.064 nan 8.150 nan 0.000 0.443 115 V N -0.093 119.850 119.914 0.048 0.000 2.332 115 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 115 V C 2.758 178.908 176.094 0.093 0.000 1.055 115 V CA 2.521 64.846 62.300 0.042 0.000 1.038 115 V CB -1.226 30.594 31.823 -0.005 0.000 0.651 115 V HN 0.628 nan 8.190 nan 0.000 0.450 116 T N -0.133 114.511 114.554 0.150 0.000 2.746 116 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 116 T C 1.943 176.762 174.700 0.198 0.000 1.039 116 T CA 1.635 63.858 62.100 0.204 0.000 1.142 116 T CB -0.226 68.822 68.868 0.300 0.000 0.866 116 T HN 0.292 nan 8.240 nan 0.000 0.444 117 V N 1.291 121.340 119.914 0.224 0.000 2.255 117 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 117 V C 2.674 178.833 176.094 0.108 0.000 1.051 117 V CA 1.535 63.937 62.300 0.171 0.000 1.018 117 V CB -0.828 31.086 31.823 0.152 0.000 0.641 117 V HN 0.316 nan 8.190 nan 0.000 0.445 118 V N 0.249 120.214 119.914 0.085 0.000 2.287 118 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 118 V C 2.713 178.841 176.094 0.058 0.000 1.053 118 V CA 2.108 64.439 62.300 0.052 0.000 1.027 118 V CB -1.278 30.567 31.823 0.036 0.000 0.646 118 V HN 0.568 nan 8.190 nan 0.000 0.447 119 A N 0.035 122.898 122.820 0.072 0.000 1.865 119 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 119 A C 2.406 180.041 177.584 0.086 0.000 1.191 119 A CA 2.727 54.808 52.037 0.074 0.000 0.623 119 A CB -1.253 17.793 19.000 0.076 0.000 0.826 119 A HN 0.505 nan 8.150 nan 0.000 0.444 120 T N 0.322 114.936 114.554 0.099 0.000 2.778 120 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 120 T C 1.749 176.511 174.700 0.104 0.000 1.050 120 T CA 1.653 63.815 62.100 0.104 0.000 1.137 120 T CB -0.440 68.498 68.868 0.117 0.000 0.860 120 T HN 0.448 nan 8.240 nan 0.000 0.468 121 I N 0.405 121.026 120.570 0.086 0.000 2.235 121 I HA -0.087 4.083 4.170 -0.000 0.000 0.241 121 I C 2.465 178.636 176.117 0.090 0.000 1.085 121 I CA 0.705 62.048 61.300 0.071 0.000 1.378 121 I CB -0.420 37.593 38.000 0.021 0.000 1.076 121 I HN 0.058 nan 8.210 nan 0.000 0.415 122 V N 1.381 121.341 119.914 0.077 0.000 2.392 122 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 122 V C 2.318 178.518 176.094 0.177 0.000 1.059 122 V CA 1.904 64.275 62.300 0.117 0.000 1.051 122 V CB -0.484 31.386 31.823 0.078 0.000 0.658 122 V HN 0.340 nan 8.190 nan 0.000 0.455 123 I N -0.783 119.869 120.570 0.138 0.000 2.252 123 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 123 I C 2.293 178.516 176.117 0.177 0.000 1.102 123 I CA 1.409 62.791 61.300 0.136 0.000 1.385 123 I CB -0.221 37.844 38.000 0.107 0.000 1.064 123 I HN 0.244 nan 8.210 nan 0.000 0.414 124 L N -0.542 120.796 121.223 0.191 0.000 2.083 124 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 124 L C 2.487 179.556 176.870 0.332 0.000 1.083 124 L CA 1.124 56.101 54.840 0.229 0.000 0.752 124 L CB -0.494 41.691 42.059 0.209 0.000 0.899 124 L HN 0.208 nan 8.230 nan 0.000 0.433 125 F N 0.471 120.489 119.950 0.113 0.000 2.014 125 F HA -0.233 4.294 4.527 -0.000 0.000 0.295 125 F C 2.370 178.353 175.800 0.306 0.000 1.145 125 F CA 1.767 59.803 58.000 0.059 0.000 1.178 125 F CB -0.752 38.191 39.000 -0.096 0.000 0.972 125 F HN -0.282 nan 8.300 nan 0.000 0.476 126 V N 0.795 120.855 119.914 0.244 0.000 2.277 126 V HA -0.403 3.717 4.120 -0.000 0.000 0.253 126 V C 2.626 178.817 176.094 0.161 0.000 1.067 126 V CA 2.320 64.692 62.300 0.120 0.000 1.047 126 V CB -1.709 30.152 31.823 0.063 0.000 0.649 126 V HN 0.548 nan 8.190 nan 0.000 0.447 127 A N -1.883 121.035 122.820 0.163 0.000 2.168 127 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 127 A C 2.000 179.676 177.584 0.154 0.000 1.152 127 A CA 1.327 53.449 52.037 0.142 0.000 0.716 127 A CB -0.132 18.949 19.000 0.135 0.000 0.794 127 A HN 0.574 nan 8.150 nan 0.000 0.465 128 L N -4.153 117.191 121.223 0.203 0.000 2.746 128 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 128 L C 1.919 178.829 176.870 0.067 0.000 1.034 128 L CA 0.152 55.081 54.840 0.147 0.000 0.922 128 L CB -0.260 41.899 42.059 0.167 0.000 1.496 128 L HN 0.240 nan 8.230 nan 0.000 0.498 129 Y N -0.211 119.986 120.300 -0.171 0.000 2.352 129 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 129 Y C 0.782 176.243 175.900 -0.732 0.000 1.136 129 Y CA 0.475 58.296 58.100 -0.465 0.000 1.227 129 Y CB -0.284 37.704 38.460 -0.788 0.000 0.991 129 Y HN 0.093 nan 8.280 nan 0.000 0.545 130 W N 0.000 121.217 121.300 -0.138 0.000 2.388 130 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 130 W CA 0.000 57.277 57.345 -0.114 0.000 1.226 130 W CB 0.000 29.379 29.460 -0.134 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535