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 3fcw_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.929 174.900 0.049 0.000 0.946 0 G CA 0.000 45.121 45.100 0.034 0.000 0.502 1 L N 3.071 124.321 121.223 0.046 0.000 2.407 1 L HA 0.517 4.857 4.340 -0.000 0.000 0.282 1 L C 0.304 177.216 176.870 0.069 0.000 1.110 1 L CA 0.130 55.007 54.840 0.061 0.000 0.863 1 L CB 0.481 42.568 42.059 0.046 0.000 1.207 1 L HN 0.355 nan 8.230 nan 0.000 0.454 2 Q N 4.676 124.532 119.800 0.093 0.000 2.252 2 Q HA 0.627 4.967 4.340 -0.000 0.000 0.256 2 Q C -0.775 175.279 176.000 0.090 0.000 1.020 2 Q CA -1.001 54.850 55.803 0.080 0.000 0.913 2 Q CB 1.887 30.668 28.738 0.071 0.000 1.286 2 Q HN 0.536 nan 8.270 nan 0.000 0.480 3 R N 0.018 120.559 120.500 0.069 0.000 2.599 3 R HA 0.579 4.919 4.340 -0.000 0.000 0.295 3 R C -0.937 175.400 176.300 0.061 0.000 0.963 3 R CA -0.414 55.727 56.100 0.067 0.000 0.883 3 R CB 2.260 32.587 30.300 0.046 0.000 1.171 3 R HN 0.482 nan 8.270 nan 0.000 0.450 4 T N 1.824 116.419 114.554 0.068 0.000 2.906 4 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 4 T C -1.547 173.220 174.700 0.110 0.000 1.075 4 T CA -0.686 61.454 62.100 0.067 0.000 1.005 4 T CB 1.402 70.273 68.868 0.005 0.000 1.136 4 T HN 0.367 nan 8.240 nan 0.000 0.498 5 L N 4.293 125.603 121.223 0.144 0.000 2.282 5 L HA 0.818 5.158 4.340 -0.000 0.000 0.288 5 L C -1.111 175.879 176.870 0.199 0.000 1.033 5 L CA -0.308 54.654 54.840 0.204 0.000 0.807 5 L CB 1.158 43.405 42.059 0.313 0.000 1.209 5 L HN 0.457 nan 8.230 nan 0.000 0.423 6 V N 6.071 126.093 119.914 0.181 0.000 2.628 6 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 6 V C -0.275 175.861 176.094 0.071 0.000 1.045 6 V CA -0.621 61.780 62.300 0.168 0.000 0.905 6 V CB 1.940 33.919 31.823 0.260 0.000 0.997 6 V HN 0.593 nan 8.190 nan 0.000 0.436 7 L N 4.910 126.165 121.223 0.053 0.000 2.333 7 L HA 0.562 4.902 4.340 -0.000 0.000 0.280 7 L C -0.743 176.132 176.870 0.008 0.000 1.004 7 L CA -0.696 54.073 54.840 -0.119 0.000 0.820 7 L CB 1.885 43.736 42.059 -0.348 0.000 1.247 7 L HN 0.389 nan 8.230 nan 0.000 0.416 8 I N 3.449 124.039 120.570 0.034 0.000 2.322 8 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 8 I C 0.476 176.674 176.117 0.134 0.000 1.060 8 I CA -0.251 61.104 61.300 0.091 0.000 1.309 8 I CB 0.673 38.726 38.000 0.088 0.000 1.415 8 I HN 0.588 nan 8.210 nan 0.000 0.492 9 K N 7.711 128.178 120.400 0.112 0.000 2.168 9 K HA 0.234 4.554 4.320 -0.000 0.000 0.258 9 K C -1.496 175.185 176.600 0.136 0.000 1.010 9 K CA -1.331 54.993 56.287 0.062 0.000 0.929 9 K CB 0.463 33.048 32.500 0.141 0.000 0.998 9 K HN 0.203 nan 8.250 nan 0.000 0.479 10 P HA -0.221 nan 4.420 nan 0.000 0.219 10 P C 0.493 177.921 177.300 0.212 0.000 1.146 10 P CA 1.339 64.436 63.100 -0.004 0.000 0.808 10 P CB 0.067 31.555 31.700 -0.353 0.000 0.779 11 D N -0.168 120.419 120.400 0.311 0.000 2.178 11 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 11 D C 1.772 178.193 176.300 0.203 0.000 0.980 11 D CA 1.468 55.656 54.000 0.314 0.000 0.842 11 D CB -1.100 39.910 40.800 0.348 0.000 0.948 11 D HN 0.118 nan 8.370 nan 0.000 0.472 12 A N 0.191 123.116 122.820 0.175 0.000 1.933 12 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 12 A C 2.081 179.661 177.584 -0.006 0.000 1.175 12 A CA 1.019 53.081 52.037 0.042 0.000 0.628 12 A CB -1.078 17.895 19.000 -0.045 0.000 0.814 12 A HN 0.207 nan 8.150 nan 0.000 0.444 13 F N -0.259 119.729 119.950 0.064 0.000 2.146 13 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 13 F C 2.485 178.321 175.800 0.060 0.000 1.096 13 F CA 1.593 59.634 58.000 0.068 0.000 1.275 13 F CB -0.146 38.900 39.000 0.077 0.000 1.008 13 F HN 0.267 nan 8.300 nan 0.000 0.480 14 E N 0.703 121.052 120.200 0.248 0.000 2.106 14 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 14 E C 1.684 178.349 176.600 0.108 0.000 0.984 14 E CA 0.910 57.407 56.400 0.161 0.000 0.806 14 E CB 0.008 29.796 29.700 0.147 0.000 0.750 14 E HN 0.378 nan 8.360 nan 0.000 0.458 15 R N -0.105 120.450 120.500 0.092 0.000 2.356 15 R HA 0.145 4.485 4.340 -0.000 0.000 0.234 15 R C 0.396 176.715 176.300 0.032 0.000 0.929 15 R CA 0.240 56.373 56.100 0.055 0.000 1.084 15 R CB 0.312 30.640 30.300 0.047 0.000 1.105 15 R HN -0.077 nan 8.270 nan 0.000 0.515 16 S N 0.666 116.385 115.700 0.031 0.000 3.614 16 S HA -0.140 4.330 4.470 -0.000 0.000 0.360 16 S C 0.442 175.020 174.600 -0.036 0.000 1.023 16 S CA 0.480 58.679 58.200 -0.003 0.000 1.114 16 S CB -1.121 62.086 63.200 0.011 0.000 0.907 16 S HN 0.428 nan 8.310 nan 0.000 0.470 17 L N -0.203 120.987 121.223 -0.055 0.000 2.741 17 L HA 0.159 4.498 4.340 -0.000 0.000 0.237 17 L C 1.735 178.543 176.870 -0.104 0.000 1.178 17 L CA -0.098 54.708 54.840 -0.058 0.000 0.973 17 L CB 0.217 42.260 42.059 -0.027 0.000 1.255 17 L HN 0.299 nan 8.230 nan 0.000 0.498 18 V N 0.282 120.085 119.914 -0.185 0.000 2.270 18 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 18 V C 2.684 178.705 176.094 -0.122 0.000 1.043 18 V CA 2.034 64.187 62.300 -0.245 0.000 1.014 18 V CB -0.600 30.953 31.823 -0.451 0.000 0.645 18 V HN 0.562 nan 8.190 nan 0.000 0.447 19 A N 0.173 122.940 122.820 -0.088 0.000 1.969 19 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 19 A C 2.185 179.753 177.584 -0.026 0.000 1.169 19 A CA 1.954 53.966 52.037 -0.042 0.000 0.635 19 A CB -0.484 18.497 19.000 -0.032 0.000 0.810 19 A HN 0.610 nan 8.150 nan 0.000 0.445 20 E N 0.341 120.522 120.200 -0.033 0.000 2.110 20 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 20 E C 1.618 178.208 176.600 -0.017 0.000 0.988 20 E CA 1.560 57.948 56.400 -0.021 0.000 0.804 20 E CB -0.364 29.323 29.700 -0.022 0.000 0.745 20 E HN 0.644 nan 8.360 nan 0.000 0.458 21 I N -0.220 120.336 120.570 -0.022 0.000 2.277 21 I HA -0.189 3.980 4.170 -0.000 0.000 0.243 21 I C 2.471 178.586 176.117 -0.002 0.000 1.094 21 I CA 1.006 62.297 61.300 -0.015 0.000 1.393 21 I CB -0.217 37.774 38.000 -0.015 0.000 1.078 21 I HN 0.173 nan 8.210 nan 0.000 0.417 22 M N 0.290 119.902 119.600 0.020 0.000 2.213 22 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 22 M C 2.283 178.612 176.300 0.048 0.000 1.062 22 M CA 1.828 57.172 55.300 0.074 0.000 1.105 22 M CB -0.741 31.919 32.600 0.100 0.000 1.385 22 M HN 0.377 nan 8.290 nan 0.000 0.417 23 G N 0.096 108.909 108.800 0.022 0.000 2.408 23 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 23 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 23 G C 1.642 176.545 174.900 0.006 0.000 1.150 23 G CA 0.432 45.543 45.100 0.017 0.000 0.776 23 G HN 0.374 nan 8.290 nan 0.000 0.542 24 R N -0.251 120.245 120.500 -0.007 0.000 2.092 24 R HA 0.094 4.434 4.340 -0.000 0.000 0.231 24 R C 2.502 178.791 176.300 -0.018 0.000 1.119 24 R CA 0.974 57.066 56.100 -0.012 0.000 0.970 24 R CB -0.286 30.002 30.300 -0.020 0.000 0.864 24 R HN 0.387 nan 8.270 nan 0.000 0.440 25 I N 0.209 120.742 120.570 -0.062 0.000 2.286 25 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 25 I C 2.495 178.607 176.117 -0.008 0.000 1.104 25 I CA 1.090 62.313 61.300 -0.127 0.000 1.397 25 I CB -0.249 37.473 38.000 -0.464 0.000 1.072 25 I HN 0.246 nan 8.210 nan 0.000 0.417 26 E N 1.695 121.906 120.200 0.017 0.000 2.051 26 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 26 E C 2.080 178.701 176.600 0.034 0.000 0.991 26 E CA 1.369 57.807 56.400 0.064 0.000 0.799 26 E CB 0.103 29.848 29.700 0.074 0.000 0.748 26 E HN 0.362 nan 8.360 nan 0.000 0.449 27 K N 0.243 120.655 120.400 0.020 0.000 2.280 27 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 27 K C 1.921 178.517 176.600 -0.007 0.000 1.047 27 K CA 0.944 57.234 56.287 0.004 0.000 0.942 27 K CB -0.021 32.481 32.500 0.003 0.000 0.739 27 K HN -0.052 nan 8.250 nan 0.000 0.457 28 K N 0.895 121.306 120.400 0.019 0.000 2.505 28 K HA -0.022 4.298 4.320 -0.000 0.000 0.192 28 K C 0.070 176.561 176.600 -0.181 0.000 1.025 28 K CA 0.273 56.559 56.287 -0.002 0.000 1.086 28 K CB -0.085 32.507 32.500 0.153 0.000 0.840 28 K HN 0.155 nan 8.250 nan 0.000 0.514 29 N N -1.000 117.620 118.700 -0.134 0.000 2.925 29 N HA -0.178 4.562 4.740 -0.000 0.000 0.244 29 N C -1.056 174.284 175.510 -0.284 0.000 1.000 29 N CA -0.050 52.878 53.050 -0.203 0.000 0.895 29 N CB -0.928 37.413 38.487 -0.244 0.000 1.119 29 N HN 0.041 nan 8.380 nan 0.000 0.569 30 F N 1.798 121.733 119.950 -0.025 0.000 2.429 30 F HA 0.319 4.846 4.527 -0.000 0.000 0.348 30 F C 1.083 176.951 175.800 0.114 0.000 1.109 30 F CA 0.117 58.123 58.000 0.010 0.000 1.232 30 F CB 0.673 39.618 39.000 -0.092 0.000 1.157 30 F HN -0.242 nan 8.300 nan 0.000 0.564 31 K N 3.835 124.436 120.400 0.334 0.000 2.164 31 K HA 0.473 4.793 4.320 -0.000 0.000 0.258 31 K C -0.487 176.274 176.600 0.268 0.000 0.951 31 K CA -0.632 55.803 56.287 0.247 0.000 0.844 31 K CB 2.165 34.738 32.500 0.121 0.000 1.099 31 K HN 0.541 nan 8.250 nan 0.000 0.435 32 I N 1.899 122.547 120.570 0.130 0.000 2.533 32 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 32 I C 1.257 177.322 176.117 -0.085 0.000 1.109 32 I CA 0.010 61.248 61.300 -0.103 0.000 1.412 32 I CB 0.732 38.656 38.000 -0.127 0.000 1.396 32 I HN 0.290 nan 8.210 nan 0.000 0.543 33 V N 4.132 123.954 119.914 -0.154 0.000 3.484 33 V HA 0.180 4.300 4.120 -0.000 0.000 0.252 33 V C 0.378 176.350 176.094 -0.204 0.000 1.282 33 V CA 0.768 62.992 62.300 -0.128 0.000 1.104 33 V CB 0.946 32.720 31.823 -0.082 0.000 0.868 33 V HN 0.763 nan 8.190 nan 0.000 0.457 34 S N 0.235 115.733 115.700 -0.336 0.000 2.556 34 S HA 0.773 5.242 4.470 -0.000 0.000 0.271 34 S C -0.908 173.494 174.600 -0.330 0.000 1.135 34 S CA -0.351 57.576 58.200 -0.455 0.000 0.858 34 S CB 2.531 65.105 63.200 -1.045 0.000 1.114 34 S HN 0.262 nan 8.310 nan 0.000 0.468 35 M N 2.438 122.042 119.600 0.007 0.000 2.325 35 M HA 0.456 4.936 4.480 -0.000 0.000 0.285 35 M C -2.432 174.052 176.300 0.308 0.000 1.119 35 M CA -0.297 55.133 55.300 0.216 0.000 0.959 35 M CB 1.505 34.132 32.600 0.044 0.000 1.737 35 M HN 0.594 nan 8.290 nan 0.000 0.486 36 K N 3.322 123.901 120.400 0.299 0.000 2.371 36 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 36 K C -1.788 174.789 176.600 -0.039 0.000 0.934 36 K CA -0.598 55.678 56.287 -0.018 0.000 0.798 36 K CB 2.897 35.209 32.500 -0.314 0.000 1.204 36 K HN 0.567 nan 8.250 nan 0.000 0.427 37 F N 2.187 121.970 119.950 -0.279 0.000 2.436 37 F HA 0.507 5.034 4.527 -0.000 0.000 0.340 37 F C -1.515 174.074 175.800 -0.351 0.000 1.113 37 F CA -0.548 57.356 58.000 -0.159 0.000 1.022 37 F CB 0.774 39.747 39.000 -0.045 0.000 1.128 37 F HN 0.462 nan 8.300 nan 0.000 0.466 38 W N 5.197 125.960 121.300 -0.896 0.000 2.475 38 W HA 0.353 5.013 4.660 -0.000 0.000 0.320 38 W C 0.915 176.764 176.519 -1.117 0.000 1.022 38 W CA -0.647 56.255 57.345 -0.739 0.000 1.240 38 W CB 1.520 30.747 29.460 -0.388 0.000 1.328 38 W HN 0.624 nan 8.180 nan 0.000 0.439 39 S N 1.213 116.526 115.700 -0.645 0.000 2.382 39 S HA -0.102 4.367 4.470 -0.000 0.000 0.228 39 S C 0.606 175.045 174.600 -0.268 0.000 1.027 39 S CA 0.866 58.816 58.200 -0.418 0.000 0.991 39 S CB 0.123 63.287 63.200 -0.059 0.000 0.823 39 S HN 0.470 nan 8.310 nan 0.000 0.469 40 K N 0.880 121.193 120.400 -0.145 0.000 2.687 40 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 40 K C -1.113 175.453 176.600 -0.057 0.000 0.994 40 K CA -0.451 55.764 56.287 -0.119 0.000 0.913 40 K CB 1.535 33.983 32.500 -0.086 0.000 1.202 40 K HN 0.264 nan 8.250 nan 0.000 0.460 41 A N 4.884 127.620 122.820 -0.140 0.000 2.511 41 A HA 0.274 4.594 4.320 -0.000 0.000 0.242 41 A C -2.246 175.218 177.584 -0.201 0.000 1.069 41 A CA -0.834 51.047 52.037 -0.259 0.000 0.763 41 A CB -0.408 18.348 19.000 -0.407 0.000 1.001 41 A HN 0.486 nan 8.150 nan 0.000 0.498 42 P HA 0.010 nan 4.420 nan 0.000 0.261 42 P C 0.875 178.065 177.300 -0.182 0.000 1.183 42 P CA 0.142 63.147 63.100 -0.158 0.000 0.761 42 P CB 0.384 31.984 31.700 -0.167 0.000 0.785 43 R N 4.536 124.962 120.500 -0.123 0.000 2.139 43 R HA -0.244 4.095 4.340 -0.000 0.000 0.243 43 R C 1.940 178.174 176.300 -0.110 0.000 1.145 43 R CA 1.668 57.704 56.100 -0.107 0.000 0.976 43 R CB -0.362 29.895 30.300 -0.072 0.000 0.866 43 R HN 0.538 nan 8.270 nan 0.000 0.449 44 N N 0.126 118.753 118.700 -0.121 0.000 2.018 44 N HA -0.214 4.526 4.740 -0.000 0.000 0.196 44 N C 1.555 176.940 175.510 -0.208 0.000 1.043 44 N CA 1.568 54.541 53.050 -0.128 0.000 0.856 44 N CB -0.034 38.378 38.487 -0.125 0.000 1.042 44 N HN 0.106 nan 8.380 nan 0.000 0.423 45 L N 1.700 122.712 121.223 -0.352 0.000 2.043 45 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 45 L C 2.312 178.865 176.870 -0.530 0.000 1.075 45 L CA 1.122 55.575 54.840 -0.645 0.000 0.752 45 L CB -0.956 40.486 42.059 -1.028 0.000 0.891 45 L HN 0.365 nan 8.230 nan 0.000 0.432 46 I N -0.784 119.636 120.570 -0.251 0.000 2.315 46 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 46 I C 2.427 178.586 176.117 0.070 0.000 1.117 46 I CA 1.089 62.374 61.300 -0.024 0.000 1.404 46 I CB -0.967 37.025 38.000 -0.014 0.000 1.071 46 I HN 0.401 nan 8.210 nan 0.000 0.419 47 E N 0.305 120.524 120.200 0.031 0.000 2.072 47 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 47 E C 2.211 178.907 176.600 0.161 0.000 0.985 47 E CA 0.872 57.383 56.400 0.183 0.000 0.801 47 E CB 0.003 29.802 29.700 0.164 0.000 0.750 47 E HN 0.518 nan 8.360 nan 0.000 0.452 48 Q N -0.204 119.593 119.800 -0.005 0.000 1.975 48 Q HA -0.265 4.074 4.340 -0.000 0.000 0.205 48 Q C 2.176 178.162 176.000 -0.023 0.000 0.990 48 Q CA 1.908 57.679 55.803 -0.054 0.000 0.845 48 Q CB -0.414 28.215 28.738 -0.183 0.000 0.913 48 Q HN 0.403 nan 8.270 nan 0.000 0.420 49 H N -0.586 118.372 119.070 -0.187 0.000 2.325 49 H HA -0.212 4.344 4.556 -0.000 0.000 0.293 49 H C 0.621 175.835 175.328 -0.189 0.000 1.106 49 H CA 2.027 57.950 56.048 -0.209 0.000 1.247 49 H CB -0.100 29.540 29.762 -0.203 0.000 1.359 49 H HN 0.289 nan 8.280 nan 0.000 0.488 50 Y N 0.678 121.117 120.300 0.232 0.000 2.683 50 Y HA 0.084 4.634 4.550 -0.000 0.000 0.297 50 Y C 1.774 177.937 175.900 0.438 0.000 1.147 50 Y CA -0.265 58.012 58.100 0.294 0.000 1.274 50 Y CB 0.234 38.811 38.460 0.195 0.000 1.143 50 Y HN 0.337 nan 8.280 nan 0.000 0.527 51 K N -0.173 120.431 120.400 0.340 0.000 2.059 51 K HA -0.286 4.034 4.320 -0.000 0.000 0.212 51 K C 1.321 177.990 176.600 0.114 0.000 1.050 51 K CA 2.194 58.587 56.287 0.177 0.000 0.927 51 K CB -0.281 32.255 32.500 0.059 0.000 0.714 51 K HN 0.189 nan 8.250 nan 0.000 0.447 52 E N 0.338 120.628 120.200 0.150 0.000 2.333 52 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 52 E C 1.093 177.612 176.600 -0.134 0.000 1.010 52 E CA 1.143 57.533 56.400 -0.017 0.000 0.841 52 E CB -0.024 29.632 29.700 -0.072 0.000 0.757 52 E HN 0.528 nan 8.360 nan 0.000 0.508 53 H N -1.956 117.160 119.070 0.076 0.000 2.594 53 H HA 0.160 4.716 4.556 -0.000 0.000 0.279 53 H C 1.575 176.739 175.328 -0.273 0.000 1.042 53 H CA 0.652 56.710 56.048 0.017 0.000 1.177 53 H CB 0.568 30.479 29.762 0.248 0.000 1.524 53 H HN 0.152 nan 8.280 nan 0.000 0.537 54 S N 0.557 115.969 115.700 -0.480 0.000 2.493 54 S HA -0.137 4.333 4.470 -0.000 0.000 0.243 54 S C 1.527 175.694 174.600 -0.722 0.000 0.991 54 S CA 1.173 58.641 58.200 -1.220 0.000 0.957 54 S CB 0.104 62.853 63.200 -0.751 0.000 0.756 54 S HN 0.259 nan 8.310 nan 0.000 0.521 55 E N 0.334 120.305 120.200 -0.381 0.000 2.330 55 E HA 0.210 4.560 4.350 -0.000 0.000 0.200 55 E C 0.439 176.928 176.600 -0.186 0.000 0.922 55 E CA 0.041 56.300 56.400 -0.234 0.000 0.935 55 E CB -0.008 29.592 29.700 -0.166 0.000 0.917 55 E HN 0.419 nan 8.360 nan 0.000 0.491 56 Q N 0.514 120.171 119.800 -0.239 0.000 2.394 56 Q HA -0.051 4.289 4.340 -0.000 0.000 0.303 56 Q C 1.404 177.260 176.000 -0.239 0.000 1.117 56 Q CA 0.786 56.396 55.803 -0.321 0.000 0.966 56 Q CB 0.514 28.771 28.738 -0.801 0.000 1.275 56 Q HN 0.264 nan 8.270 nan 0.000 0.429 57 S N 0.894 116.517 115.700 -0.130 0.000 2.399 57 S HA -0.213 4.256 4.470 -0.000 0.000 0.231 57 S C 1.680 176.306 174.600 0.044 0.000 1.022 57 S CA 1.679 59.876 58.200 -0.005 0.000 0.983 57 S CB -0.624 62.612 63.200 0.059 0.000 0.803 57 S HN 0.686 nan 8.310 nan 0.000 0.480 58 Y N -0.511 119.842 120.300 0.088 0.000 2.509 58 Y HA 0.260 4.810 4.550 -0.000 0.000 0.293 58 Y C 1.954 177.889 175.900 0.058 0.000 1.133 58 Y CA -0.336 57.793 58.100 0.049 0.000 1.283 58 Y CB -0.992 37.475 38.460 0.011 0.000 1.001 58 Y HN 0.206 nan 8.280 nan 0.000 0.555 59 F N 2.608 122.443 119.950 -0.192 0.000 2.085 59 F HA -0.356 4.171 4.527 -0.000 0.000 0.299 59 F C 1.831 177.622 175.800 -0.014 0.000 1.096 59 F CA 2.267 60.201 58.000 -0.110 0.000 1.227 59 F CB -0.331 38.593 39.000 -0.126 0.000 0.983 59 F HN 0.088 nan 8.300 nan 0.000 0.482 60 N N 0.441 119.141 118.700 0.001 0.000 2.171 60 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 60 N C 1.404 176.856 175.510 -0.097 0.000 1.021 60 N CA 1.558 54.561 53.050 -0.079 0.000 0.854 60 N CB -0.707 37.806 38.487 0.043 0.000 0.994 60 N HN 0.374 nan 8.380 nan 0.000 0.426 61 D N 0.990 121.375 120.400 -0.026 0.000 2.117 61 D HA -0.097 4.542 4.640 -0.000 0.000 0.198 61 D C 2.093 178.391 176.300 -0.004 0.000 0.982 61 D CA 0.320 54.319 54.000 -0.002 0.000 0.828 61 D CB -0.408 40.407 40.800 0.024 0.000 0.967 61 D HN 0.124 nan 8.370 nan 0.000 0.464 62 L N 0.824 122.025 121.223 -0.037 0.000 1.989 62 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 62 L C 2.219 179.032 176.870 -0.095 0.000 1.071 62 L CA 1.707 56.511 54.840 -0.060 0.000 0.749 62 L CB -0.937 41.023 42.059 -0.165 0.000 0.890 62 L HN 0.048 nan 8.230 nan 0.000 0.431 63 C N 0.208 119.345 119.300 -0.272 0.000 2.398 63 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 63 C C 2.424 177.337 174.990 -0.128 0.000 1.222 63 C CA 1.039 59.906 59.018 -0.252 0.000 1.746 63 C CB -1.246 26.237 27.740 -0.429 0.000 2.039 63 C HN 0.641 nan 8.230 nan 0.000 0.470 64 D N -0.247 120.103 120.400 -0.083 0.000 2.104 64 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 64 D C 1.763 178.069 176.300 0.010 0.000 0.994 64 D CA 1.287 55.269 54.000 -0.031 0.000 0.830 64 D CB -0.620 40.179 40.800 -0.002 0.000 0.959 64 D HN 0.605 nan 8.370 nan 0.000 0.452 65 F N 0.973 120.874 119.950 -0.082 0.000 2.102 65 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 65 F C 2.129 177.894 175.800 -0.058 0.000 1.105 65 F CA 1.121 59.084 58.000 -0.062 0.000 1.239 65 F CB -0.061 38.901 39.000 -0.063 0.000 0.991 65 F HN -0.193 nan 8.300 nan 0.000 0.474 66 M N -0.109 119.281 119.600 -0.350 0.000 2.446 66 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 66 M C 1.722 177.822 176.300 -0.333 0.000 1.066 66 M CA 0.764 55.815 55.300 -0.414 0.000 1.087 66 M CB -1.052 31.466 32.600 -0.137 0.000 1.406 66 M HN 0.189 nan 8.290 nan 0.000 0.459 67 V N -0.322 119.444 119.914 -0.246 0.000 3.528 67 V HA 0.023 4.143 4.120 -0.000 0.000 0.294 67 V C 1.773 177.767 176.094 -0.167 0.000 1.404 67 V CA 0.872 63.059 62.300 -0.189 0.000 1.065 67 V CB 0.096 31.840 31.823 -0.132 0.000 0.904 67 V HN 0.521 nan 8.190 nan 0.000 0.435 68 S N -0.503 115.088 115.700 -0.182 0.000 2.603 68 S HA 0.398 4.868 4.470 -0.000 0.000 0.220 68 S C 0.772 175.302 174.600 -0.117 0.000 0.967 68 S CA 0.478 58.615 58.200 -0.105 0.000 0.920 68 S CB 0.369 63.556 63.200 -0.022 0.000 0.773 68 S HN 0.637 nan 8.310 nan 0.000 0.529 69 G N 0.440 109.123 108.800 -0.195 0.000 2.548 69 G HA2 0.557 4.517 3.960 -0.000 0.000 0.301 69 G HA3 0.557 4.517 3.960 -0.000 0.000 0.301 69 G C -3.584 171.107 174.900 -0.347 0.000 1.349 69 G CA -1.207 43.769 45.100 -0.207 0.000 0.792 69 G HN 0.071 nan 8.290 nan 0.000 0.481 70 P HA 0.571 nan 4.420 nan 0.000 0.273 70 P C -0.505 176.293 177.300 -0.837 0.000 1.250 70 P CA -0.254 62.330 63.100 -0.861 0.000 0.793 70 P CB 0.928 31.883 31.700 -1.243 0.000 1.011 71 I N 0.366 120.543 120.570 -0.654 0.000 2.752 71 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 71 I C -0.745 175.399 176.117 0.045 0.000 1.219 71 I CA -0.698 60.483 61.300 -0.198 0.000 1.030 71 I CB 1.986 39.818 38.000 -0.280 0.000 1.259 71 I HN 0.128 nan 8.210 nan 0.000 0.423 72 I N 4.365 125.083 120.570 0.247 0.000 2.404 72 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 72 I C -0.109 176.044 176.117 0.060 0.000 0.992 72 I CA -0.438 61.013 61.300 0.251 0.000 1.149 72 I CB 2.075 40.273 38.000 0.330 0.000 1.315 72 I HN 0.504 nan 8.210 nan 0.000 0.446 73 S N 7.133 122.889 115.700 0.092 0.000 2.437 73 S HA 0.781 5.251 4.470 -0.000 0.000 0.305 73 S C -0.687 174.065 174.600 0.255 0.000 1.109 73 S CA -0.678 57.515 58.200 -0.011 0.000 1.099 73 S CB 1.173 64.271 63.200 -0.170 0.000 1.004 73 S HN 0.456 nan 8.310 nan 0.000 0.475 74 I N 2.387 123.036 120.570 0.131 0.000 2.498 74 I HA 0.390 4.559 4.170 -0.000 0.000 0.290 74 I C -0.964 175.089 176.117 -0.107 0.000 1.032 74 I CA -1.267 59.998 61.300 -0.059 0.000 1.073 74 I CB 2.299 40.093 38.000 -0.342 0.000 1.251 74 I HN 0.371 nan 8.210 nan 0.000 0.426 75 V N 6.250 125.989 119.914 -0.291 0.000 2.364 75 V HA 0.308 4.427 4.120 -0.000 0.000 0.272 75 V C -0.658 175.287 176.094 -0.247 0.000 1.036 75 V CA -0.397 61.767 62.300 -0.227 0.000 0.880 75 V CB 0.562 32.191 31.823 -0.324 0.000 0.991 75 V HN 0.439 nan 8.190 nan 0.000 0.460 76 Y N 2.851 123.136 120.300 -0.025 0.000 2.387 76 Y HA 0.544 5.094 4.550 -0.000 0.000 0.330 76 Y C 0.436 176.358 175.900 0.038 0.000 1.133 76 Y CA -0.397 57.706 58.100 0.005 0.000 1.152 76 Y CB 1.718 40.160 38.460 -0.031 0.000 1.215 76 Y HN 0.601 nan 8.280 nan 0.000 0.466 77 E N 1.548 121.925 120.200 0.294 0.000 2.234 77 E HA 0.692 5.042 4.350 -0.000 0.000 0.266 77 E C -0.821 175.983 176.600 0.339 0.000 0.877 77 E CA -0.588 55.953 56.400 0.234 0.000 0.758 77 E CB 1.714 31.489 29.700 0.125 0.000 1.170 77 E HN 0.872 nan 8.360 nan 0.000 0.415 78 G N 1.505 110.512 108.800 0.345 0.000 2.322 78 G HA2 0.124 4.084 3.960 -0.000 0.000 0.295 78 G HA3 0.124 4.084 3.960 -0.000 0.000 0.295 78 G C -1.027 174.026 174.900 0.255 0.000 1.369 78 G CA -0.803 44.456 45.100 0.266 0.000 0.821 78 G HN 0.369 nan 8.290 nan 0.000 0.536 79 T N 1.032 115.645 114.554 0.097 0.000 2.867 79 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 79 T C 0.705 175.533 174.700 0.213 0.000 0.989 79 T CA 1.775 63.934 62.100 0.099 0.000 1.159 79 T CB 0.618 69.492 68.868 0.009 0.000 0.928 79 T HN 1.010 nan 8.240 nan 0.000 0.538 80 D N 1.453 121.950 120.400 0.161 0.000 2.911 80 D HA -0.264 4.376 4.640 -0.000 0.000 0.227 80 D C 1.291 177.691 176.300 0.167 0.000 1.164 80 D CA 0.903 54.989 54.000 0.143 0.000 0.782 80 D CB -1.026 39.847 40.800 0.120 0.000 1.094 80 D HN 0.689 nan 8.370 nan 0.000 0.425 81 A N 0.009 122.959 122.820 0.217 0.000 1.896 81 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 81 A C 2.422 179.890 177.584 -0.194 0.000 1.206 81 A CA 1.940 53.961 52.037 -0.028 0.000 0.647 81 A CB -0.706 18.325 19.000 0.052 0.000 0.828 81 A HN 0.552 nan 8.150 nan 0.000 0.455 82 I N -0.913 119.620 120.570 -0.063 0.000 2.069 82 I HA -0.286 3.884 4.170 -0.000 0.000 0.237 82 I C 2.898 178.968 176.117 -0.078 0.000 1.053 82 I CA 1.935 63.198 61.300 -0.062 0.000 1.311 82 I CB -0.520 37.474 38.000 -0.009 0.000 1.030 82 I HN 0.472 nan 8.210 nan 0.000 0.398 83 S N 0.390 116.068 115.700 -0.037 0.000 2.368 83 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 83 S C 2.091 176.665 174.600 -0.044 0.000 1.030 83 S CA 1.266 59.450 58.200 -0.026 0.000 0.999 83 S CB -0.065 63.138 63.200 0.006 0.000 0.844 83 S HN 0.227 nan 8.310 nan 0.000 0.459 84 K N 0.864 121.238 120.400 -0.042 0.000 2.097 84 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 84 K C 2.039 178.549 176.600 -0.149 0.000 1.050 84 K CA 1.027 57.301 56.287 -0.020 0.000 0.938 84 K CB -0.537 32.076 32.500 0.188 0.000 0.718 84 K HN 0.490 nan 8.250 nan 0.000 0.442 85 I N 0.463 120.832 120.570 -0.335 0.000 2.406 85 I HA -0.175 3.995 4.170 -0.000 0.000 0.249 85 I C 2.585 178.584 176.117 -0.197 0.000 1.122 85 I CA 0.548 61.629 61.300 -0.364 0.000 1.431 85 I CB -0.135 37.558 38.000 -0.512 0.000 1.087 85 I HN 0.098 nan 8.210 nan 0.000 0.424 86 R N 0.792 121.200 120.500 -0.152 0.000 2.103 86 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 86 R C 2.375 178.633 176.300 -0.070 0.000 1.142 86 R CA 1.720 57.761 56.100 -0.099 0.000 0.960 86 R CB -0.402 29.855 30.300 -0.071 0.000 0.858 86 R HN 0.234 nan 8.270 nan 0.000 0.439 87 R N 0.125 120.588 120.500 -0.060 0.000 2.075 87 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 87 R C 2.229 178.507 176.300 -0.036 0.000 1.126 87 R CA 0.815 56.894 56.100 -0.034 0.000 0.963 87 R CB -0.508 29.784 30.300 -0.015 0.000 0.858 87 R HN 0.048 nan 8.270 nan 0.000 0.435 88 L N 1.276 122.467 121.223 -0.054 0.000 2.013 88 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 88 L C 2.409 179.249 176.870 -0.050 0.000 1.073 88 L CA 1.951 56.760 54.840 -0.053 0.000 0.753 88 L CB -1.091 40.916 42.059 -0.088 0.000 0.890 88 L HN 0.385 nan 8.230 nan 0.000 0.432 89 Q N -0.828 118.934 119.800 -0.063 0.000 2.030 89 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 89 Q C 1.322 177.307 176.000 -0.025 0.000 0.986 89 Q CA 1.410 57.187 55.803 -0.044 0.000 0.843 89 Q CB -0.186 28.520 28.738 -0.053 0.000 0.904 89 Q HN 0.565 nan 8.270 nan 0.000 0.420 90 G N 1.084 109.869 108.800 -0.025 0.000 2.564 90 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.273 90 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.273 90 G C -0.304 174.592 174.900 -0.007 0.000 1.242 90 G CA 0.308 45.400 45.100 -0.014 0.000 0.951 90 G HN 0.850 nan 8.290 nan 0.000 0.564 91 N N -2.576 116.121 118.700 -0.005 0.000 3.204 91 N HA 0.605 5.345 4.740 -0.000 0.000 0.285 91 N C 0.443 175.949 175.510 -0.007 0.000 1.536 91 N CA -0.328 52.720 53.050 -0.004 0.000 0.832 91 N CB 0.586 39.072 38.487 -0.003 0.000 1.645 91 N HN 0.612 nan 8.380 nan 0.000 0.586 92 I N -0.248 120.316 120.570 -0.011 0.000 3.291 92 I HA 0.186 4.356 4.170 -0.000 0.000 0.279 92 I C 1.073 177.183 176.117 -0.012 0.000 1.294 92 I CA 0.604 61.896 61.300 -0.014 0.000 1.428 92 I CB -0.344 37.643 38.000 -0.022 0.000 1.070 92 I HN 0.551 nan 8.210 nan 0.000 0.478 93 L N -1.092 120.125 121.223 -0.009 0.000 2.463 93 L HA 0.126 4.466 4.340 -0.000 0.000 0.219 93 L C 0.420 177.287 176.870 -0.006 0.000 1.088 93 L CA 0.305 55.140 54.840 -0.008 0.000 0.849 93 L CB -0.200 41.856 42.059 -0.006 0.000 1.012 93 L HN -0.022 nan 8.230 nan 0.000 0.468 94 T N 1.851 116.402 114.554 -0.005 0.000 2.811 94 T HA 0.315 4.665 4.350 -0.000 0.000 0.309 94 T C -2.399 172.298 174.700 -0.005 0.000 1.005 94 T CA -1.311 60.786 62.100 -0.004 0.000 0.955 94 T CB 0.952 69.818 68.868 -0.004 0.000 0.970 94 T HN -0.157 nan 8.240 nan 0.000 0.496 95 P HA 0.332 nan 4.420 nan 0.000 0.269 95 P C 1.203 178.500 177.300 -0.004 0.000 1.215 95 P CA 0.607 63.705 63.100 -0.004 0.000 0.780 95 P CB 0.479 32.177 31.700 -0.004 0.000 0.898 96 G N 0.095 108.893 108.800 -0.004 0.000 2.284 96 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.230 96 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.230 96 G C 0.426 175.323 174.900 -0.005 0.000 1.021 96 G CA 0.374 45.472 45.100 -0.004 0.000 0.619 96 G HN 0.853 nan 8.290 nan 0.000 0.510 97 T N -0.962 113.588 114.554 -0.007 0.000 2.862 97 T HA 0.730 5.080 4.350 -0.000 0.000 0.276 97 T C 1.738 176.432 174.700 -0.010 0.000 0.974 97 T CA -0.098 61.996 62.100 -0.010 0.000 0.966 97 T CB 1.493 70.354 68.868 -0.011 0.000 1.072 97 T HN 0.223 nan 8.240 nan 0.000 0.538 98 I N 0.274 120.836 120.570 -0.014 0.000 2.142 98 I HA -0.121 4.049 4.170 -0.000 0.000 0.240 98 I C 3.160 179.274 176.117 -0.005 0.000 1.078 98 I CA 1.294 62.587 61.300 -0.011 0.000 1.343 98 I CB -0.335 37.656 38.000 -0.015 0.000 1.046 98 I HN 0.643 nan 8.210 nan 0.000 0.405 99 R N 0.570 121.068 120.500 -0.003 0.000 2.115 99 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 99 R C 2.396 178.693 176.300 -0.005 0.000 1.111 99 R CA 1.267 57.366 56.100 -0.001 0.000 0.976 99 R CB -0.594 29.706 30.300 0.000 0.000 0.870 99 R HN 0.472 nan 8.270 nan 0.000 0.445 100 G N 0.975 109.771 108.800 -0.006 0.000 2.418 100 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 100 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 100 G C 0.832 175.729 174.900 -0.006 0.000 1.158 100 G CA 0.952 46.048 45.100 -0.006 0.000 0.771 100 G HN 0.235 nan 8.290 nan 0.000 0.545 101 D N -0.324 120.073 120.400 -0.005 0.000 2.327 101 D HA 0.122 4.762 4.640 -0.000 0.000 0.205 101 D C 2.273 178.570 176.300 -0.004 0.000 0.989 101 D CA 0.386 54.383 54.000 -0.005 0.000 0.873 101 D CB 0.405 41.202 40.800 -0.005 0.000 0.955 101 D HN 0.367 nan 8.370 nan 0.000 0.515 102 L N -0.731 120.490 121.223 -0.003 0.000 2.840 102 L HA 0.421 4.761 4.340 -0.000 0.000 0.249 102 L C 0.750 177.620 176.870 0.001 0.000 1.119 102 L CA -0.126 54.713 54.840 -0.000 0.000 0.930 102 L CB 0.601 42.661 42.059 0.001 0.000 1.295 102 L HN -0.173 nan 8.230 nan 0.000 0.534 103 A N 0.108 122.927 122.820 -0.002 0.000 2.350 103 A HA 0.713 5.033 4.320 -0.000 0.000 0.318 103 A C -0.540 177.035 177.584 -0.016 0.000 1.132 103 A CA -0.257 51.776 52.037 -0.006 0.000 0.811 103 A CB 1.242 20.241 19.000 -0.001 0.000 1.313 103 A HN 0.087 nan 8.150 nan 0.000 0.454 104 N N 0.002 118.686 118.700 -0.026 0.000 2.605 104 N HA 0.272 5.012 4.740 -0.000 0.000 0.265 104 N C -1.804 173.677 175.510 -0.049 0.000 1.625 104 N CA 0.013 53.044 53.050 -0.032 0.000 0.862 104 N CB 0.483 38.955 38.487 -0.025 0.000 1.415 104 N HN 0.765 nan 8.380 nan 0.000 0.513 105 D N -0.569 119.793 120.400 -0.063 0.000 2.745 105 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 105 D C 1.350 177.584 176.300 -0.109 0.000 1.237 105 D CA -0.591 53.353 54.000 -0.093 0.000 0.781 105 D CB 0.978 41.704 40.800 -0.124 0.000 1.575 105 D HN -0.028 nan 8.370 nan 0.000 0.482 106 I N 0.931 121.428 120.570 -0.122 0.000 2.493 106 I HA 0.034 4.204 4.170 -0.000 0.000 0.254 106 I C 1.674 177.674 176.117 -0.195 0.000 1.160 106 I CA 1.122 62.336 61.300 -0.144 0.000 1.445 106 I CB -0.811 37.098 38.000 -0.151 0.000 1.086 106 I HN 0.442 nan 8.210 nan 0.000 0.433 107 R N 1.513 121.873 120.500 -0.234 0.000 2.072 107 R HA 0.138 4.478 4.340 -0.000 0.000 0.214 107 R C 0.647 176.705 176.300 -0.403 0.000 1.168 107 R CA 0.185 56.096 56.100 -0.316 0.000 1.020 107 R CB 0.160 30.241 30.300 -0.364 0.000 0.914 107 R HN 0.332 nan 8.270 nan 0.000 0.449 108 E N 2.393 122.286 120.200 -0.512 0.000 1.802 108 E HA 0.005 4.354 4.350 -0.000 0.000 0.265 108 E C -0.810 175.714 176.600 -0.126 0.000 1.168 108 E CA -0.128 55.975 56.400 -0.495 0.000 1.033 108 E CB 0.271 29.673 29.700 -0.497 0.000 1.095 108 E HN 0.401 nan 8.360 nan 0.000 0.436 109 N N 3.675 122.371 118.700 -0.006 0.000 2.416 109 N HA 0.114 4.854 4.740 -0.000 0.000 0.267 109 N C 0.578 176.140 175.510 0.087 0.000 1.294 109 N CA -0.357 52.711 53.050 0.030 0.000 0.891 109 N CB 0.077 38.568 38.487 0.006 0.000 1.238 109 N HN 0.451 nan 8.380 nan 0.000 0.508 110 L N -1.918 119.390 121.223 0.142 0.000 3.271 110 L HA -0.275 4.065 4.340 -0.000 0.000 0.385 110 L C 0.085 177.026 176.870 0.119 0.000 0.696 110 L CA 1.759 56.674 54.840 0.124 0.000 3.118 110 L CB -1.093 41.005 42.059 0.066 0.000 0.639 110 L HN 0.482 nan 8.230 nan 0.000 0.752 111 I N -1.435 119.207 120.570 0.119 0.000 2.827 111 I HA 0.499 4.669 4.170 -0.000 0.000 0.298 111 I C -0.941 175.277 176.117 0.169 0.000 1.235 111 I CA -0.673 60.696 61.300 0.115 0.000 1.021 111 I CB 2.234 40.271 38.000 0.062 0.000 1.259 111 I HN 0.184 nan 8.210 nan 0.000 0.427 112 H N 5.816 124.932 119.070 0.077 0.000 2.495 112 H HA 0.861 5.417 4.556 -0.000 0.000 0.348 112 H C -1.489 173.895 175.328 0.093 0.000 1.113 112 H CA -0.257 55.861 56.048 0.116 0.000 1.195 112 H CB 1.925 31.786 29.762 0.166 0.000 1.521 112 H HN 0.758 nan 8.280 nan 0.000 0.509 113 A N 3.470 125.908 122.820 -0.637 0.000 2.374 113 A HA 0.489 4.809 4.320 -0.000 0.000 0.305 113 A C -0.549 176.714 177.584 -0.535 0.000 1.053 113 A CA -0.781 50.994 52.037 -0.437 0.000 0.726 113 A CB 1.119 19.995 19.000 -0.206 0.000 1.229 113 A HN 0.794 nan 8.150 nan 0.000 0.431 114 S N 1.318 116.890 115.700 -0.213 0.000 2.558 114 S HA 0.166 4.636 4.470 -0.000 0.000 0.291 114 S C 0.455 175.025 174.600 -0.051 0.000 1.306 114 S CA 0.627 58.804 58.200 -0.038 0.000 1.056 114 S CB 0.493 63.735 63.200 0.070 0.000 0.836 114 S HN 0.805 nan 8.310 nan 0.000 0.504 115 D N -0.792 119.609 120.400 0.003 0.000 2.431 115 D HA 0.163 4.803 4.640 -0.000 0.000 0.213 115 D C 0.312 176.624 176.300 0.020 0.000 1.130 115 D CA -0.197 53.807 54.000 0.006 0.000 0.834 115 D CB 0.002 40.821 40.800 0.032 0.000 0.985 115 D HN 0.431 nan 8.370 nan 0.000 0.504 116 S N -1.190 114.527 115.700 0.027 0.000 2.611 116 S HA 0.259 4.729 4.470 -0.000 0.000 0.268 116 S C 0.323 174.942 174.600 0.032 0.000 1.156 116 S CA -0.771 57.446 58.200 0.028 0.000 0.817 116 S CB 1.150 64.370 63.200 0.033 0.000 1.122 116 S HN -0.081 nan 8.310 nan 0.000 0.466 117 E N 0.473 120.691 120.200 0.030 0.000 2.152 117 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 117 E C 0.451 177.073 176.600 0.037 0.000 0.983 117 E CA 1.052 57.472 56.400 0.033 0.000 0.818 117 E CB -0.237 29.481 29.700 0.029 0.000 0.758 117 E HN 0.611 nan 8.360 nan 0.000 0.467 118 D N 0.996 121.416 120.400 0.033 0.000 2.097 118 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 118 D C 2.124 178.447 176.300 0.039 0.000 0.984 118 D CA 1.161 55.180 54.000 0.032 0.000 0.826 118 D CB -0.176 40.639 40.800 0.025 0.000 0.973 118 D HN -0.035 nan 8.370 nan 0.000 0.460 119 S N 0.743 116.470 115.700 0.046 0.000 2.359 119 S HA -0.224 4.245 4.470 -0.000 0.000 0.223 119 S C 2.169 176.816 174.600 0.078 0.000 1.039 119 S CA 1.423 59.658 58.200 0.058 0.000 1.042 119 S CB -0.597 62.648 63.200 0.075 0.000 0.915 119 S HN 0.380 nan 8.310 nan 0.000 0.439 120 A N 1.298 124.165 122.820 0.080 0.000 1.917 120 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 120 A C 2.403 180.049 177.584 0.105 0.000 1.182 120 A CA 1.912 54.008 52.037 0.098 0.000 0.633 120 A CB -1.080 17.963 19.000 0.073 0.000 0.819 120 A HN 0.356 nan 8.150 nan 0.000 0.448 121 V N 0.343 120.303 119.914 0.078 0.000 2.358 121 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 121 V C 2.405 178.546 176.094 0.079 0.000 1.047 121 V CA 2.367 64.711 62.300 0.073 0.000 1.035 121 V CB -0.757 31.097 31.823 0.052 0.000 0.658 121 V HN 0.665 nan 8.190 nan 0.000 0.452 122 D N 0.200 120.638 120.400 0.063 0.000 2.097 122 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 122 D C 2.189 178.527 176.300 0.064 0.000 0.984 122 D CA 1.553 55.579 54.000 0.043 0.000 0.826 122 D CB -0.067 40.744 40.800 0.018 0.000 0.973 122 D HN 0.548 nan 8.370 nan 0.000 0.460 123 E N -0.243 120.022 120.200 0.108 0.000 2.106 123 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 123 E C 2.404 179.228 176.600 0.373 0.000 0.984 123 E CA 0.489 57.023 56.400 0.222 0.000 0.806 123 E CB 0.002 29.863 29.700 0.267 0.000 0.750 123 E HN 0.391 nan 8.360 nan 0.000 0.458 124 I N 1.325 122.077 120.570 0.303 0.000 2.361 124 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 124 I C 2.606 178.922 176.117 0.332 0.000 1.133 124 I CA 1.229 62.745 61.300 0.361 0.000 1.413 124 I CB -0.234 37.901 38.000 0.226 0.000 1.073 124 I HN 0.141 nan 8.210 nan 0.000 0.424 125 S N 0.802 116.615 115.700 0.188 0.000 2.414 125 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 125 S C 1.969 176.598 174.600 0.049 0.000 1.022 125 S CA 0.518 58.790 58.200 0.121 0.000 0.958 125 S CB -0.618 62.620 63.200 0.064 0.000 0.797 125 S HN 0.387 nan 8.310 nan 0.000 0.493 126 I N -0.236 120.315 120.570 -0.030 0.000 2.179 126 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 126 I C 2.259 178.147 176.117 -0.382 0.000 1.088 126 I CA 1.618 62.749 61.300 -0.280 0.000 1.357 126 I CB -0.356 37.363 38.000 -0.469 0.000 1.051 126 I HN 0.367 nan 8.210 nan 0.000 0.409 127 W N -0.543 120.763 121.300 0.009 0.000 2.737 127 W HA 0.115 4.775 4.660 0.000 0.000 0.262 127 W C 0.204 176.471 176.519 -0.420 0.000 1.282 127 W CA -0.170 57.074 57.345 -0.168 0.000 1.386 127 W CB 0.178 29.561 29.460 -0.129 0.000 1.099 127 W HN -0.147 nan 8.180 nan 0.000 0.621 128 F N 0.750 120.872 119.950 0.287 0.000 2.824 128 F HA 0.359 4.886 4.527 -0.000 0.000 0.375 128 F C -2.455 173.417 175.800 0.118 0.000 1.190 128 F CA -2.225 55.894 58.000 0.199 0.000 1.180 128 F CB 0.499 39.605 39.000 0.177 0.000 1.477 128 F HN -0.389 nan 8.300 nan 0.000 0.542 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.176 63.100 0.127 0.000 0.800 129 P CB 0.000 31.738 31.700 0.063 0.000 0.726