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 1yei_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.528 176.600 -0.119 0.000 1.382 1 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 M N 2.981 122.408 119.600 -0.289 0.000 2.146 2 M HA 0.294 4.774 4.480 -0.000 0.000 0.352 2 M C -0.985 175.094 176.300 -0.369 0.000 1.343 2 M CA 0.436 55.462 55.300 -0.457 0.000 1.115 2 M CB 0.148 32.087 32.600 -1.102 0.000 1.657 2 M HN 0.635 nan 8.290 nan 0.000 0.471 3 Q N 4.390 124.110 119.800 -0.133 0.000 2.345 3 Q HA 0.598 4.938 4.340 -0.000 0.000 0.275 3 Q C -1.757 174.261 176.000 0.031 0.000 1.063 3 Q CA -0.870 54.916 55.803 -0.028 0.000 0.819 3 Q CB 2.884 31.618 28.738 -0.007 0.000 1.356 3 Q HN 0.613 nan 8.270 nan 0.000 0.418 4 L N 2.247 123.507 121.223 0.063 0.000 2.343 4 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 4 L C -0.903 176.001 176.870 0.058 0.000 0.996 4 L CA -0.341 54.537 54.840 0.063 0.000 0.831 4 L CB 1.813 43.916 42.059 0.074 0.000 1.232 4 L HN 0.477 nan 8.230 nan 0.000 0.413 5 Q N 2.658 122.474 119.800 0.028 0.000 2.333 5 Q HA 0.531 4.871 4.340 -0.000 0.000 0.265 5 Q C -0.988 175.027 176.000 0.026 0.000 0.989 5 Q CA -0.281 55.540 55.803 0.029 0.000 0.842 5 Q CB 1.964 30.709 28.738 0.011 0.000 1.262 5 Q HN 0.450 nan 8.270 nan 0.000 0.451 6 Q N 0.588 120.418 119.800 0.050 0.000 2.214 6 Q HA 0.522 4.862 4.340 -0.000 0.000 0.251 6 Q C -0.216 175.817 176.000 0.056 0.000 0.936 6 Q CA -0.710 55.132 55.803 0.064 0.000 0.894 6 Q CB 1.530 30.323 28.738 0.092 0.000 1.252 6 Q HN 0.765 nan 8.270 nan 0.000 0.448 7 S N 0.058 115.798 115.700 0.067 0.000 2.587 7 S HA 0.308 4.778 4.470 -0.000 0.000 0.260 7 S C 0.542 175.168 174.600 0.043 0.000 1.353 7 S CA -0.577 57.654 58.200 0.052 0.000 0.995 7 S CB 0.339 63.577 63.200 0.063 0.000 0.912 7 S HN 0.712 nan 8.310 nan 0.000 0.568 8 G N -0.446 108.370 108.800 0.026 0.000 2.634 8 G HA2 0.507 4.467 3.960 -0.000 0.000 0.255 8 G HA3 0.507 4.467 3.960 -0.000 0.000 0.255 8 G C 0.180 175.088 174.900 0.013 0.000 1.205 8 G CA -0.546 44.561 45.100 0.012 0.000 0.884 8 G HN 1.199 nan 8.290 nan 0.000 0.549 9 A N 0.087 122.906 122.820 -0.001 0.000 2.561 9 A HA 0.400 4.720 4.320 -0.000 0.000 0.234 9 A C 0.381 177.964 177.584 -0.001 0.000 1.055 9 A CA 0.397 52.433 52.037 -0.002 0.000 0.756 9 A CB 0.132 19.117 19.000 -0.024 0.000 0.986 9 A HN 0.551 nan 8.150 nan 0.000 0.505 10 E N 1.118 121.327 120.200 0.015 0.000 2.222 10 E HA 0.413 4.763 4.350 -0.000 0.000 0.267 10 E C -1.294 175.320 176.600 0.025 0.000 0.884 10 E CA -0.578 55.833 56.400 0.018 0.000 0.764 10 E CB 2.248 31.964 29.700 0.026 0.000 1.169 10 E HN 0.599 nan 8.360 nan 0.000 0.413 11 L N 4.434 125.672 121.223 0.026 0.000 2.319 11 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 11 L C -1.616 175.294 176.870 0.067 0.000 1.005 11 L CA -0.745 54.127 54.840 0.052 0.000 0.828 11 L CB 0.569 42.658 42.059 0.050 0.000 1.227 11 L HN 0.259 nan 8.230 nan 0.000 0.415 12 L N 4.880 126.150 121.223 0.078 0.000 2.346 12 L HA 0.598 4.938 4.340 -0.000 0.000 0.274 12 L C 0.071 176.985 176.870 0.074 0.000 1.007 12 L CA -0.747 54.131 54.840 0.064 0.000 0.818 12 L CB 1.570 43.658 42.059 0.048 0.000 1.284 12 L HN 0.584 nan 8.230 nan 0.000 0.424 13 R N 1.934 122.469 120.500 0.058 0.000 2.490 13 R HA 0.345 4.685 4.340 -0.000 0.000 0.280 13 R C -2.233 174.094 176.300 0.044 0.000 1.077 13 R CA -2.346 53.786 56.100 0.054 0.000 1.065 13 R CB -0.144 30.181 30.300 0.042 0.000 1.003 13 R HN 0.280 nan 8.270 nan 0.000 0.470 14 P HA 0.017 nan 4.420 nan 0.000 0.265 14 P C 0.650 177.964 177.300 0.024 0.000 1.193 14 P CA 0.986 64.107 63.100 0.035 0.000 0.765 14 P CB 0.494 32.213 31.700 0.031 0.000 0.823 15 G N 1.350 110.162 108.800 0.020 0.000 2.199 15 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 15 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 15 G C 0.494 175.398 174.900 0.006 0.000 0.982 15 G CA 0.511 45.617 45.100 0.011 0.000 0.632 15 G HN 0.787 nan 8.290 nan 0.000 0.529 16 T N -1.421 113.139 114.554 0.009 0.000 2.888 16 T HA 0.789 5.139 4.350 -0.000 0.000 0.283 16 T C 0.459 175.156 174.700 -0.005 0.000 1.013 16 T CA 0.671 62.773 62.100 0.003 0.000 0.938 16 T CB 1.824 70.697 68.868 0.007 0.000 1.298 16 T HN 1.688 nan 8.240 nan 0.000 0.580 17 S N -1.015 114.677 115.700 -0.014 0.000 2.632 17 S HA 0.803 5.273 4.470 -0.000 0.000 0.289 17 S C -0.799 173.782 174.600 -0.033 0.000 1.115 17 S CA -0.538 57.645 58.200 -0.028 0.000 0.889 17 S CB 1.375 64.552 63.200 -0.038 0.000 1.116 17 S HN 1.548 nan 8.310 nan 0.000 0.486 18 V N -1.326 118.556 119.914 -0.054 0.000 3.114 18 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 18 V C -1.019 175.028 176.094 -0.080 0.000 1.168 18 V CA -1.022 61.245 62.300 -0.054 0.000 1.015 18 V CB 1.591 33.383 31.823 -0.052 0.000 1.050 18 V HN 1.162 nan 8.190 nan 0.000 0.433 19 K N 2.255 122.625 120.400 -0.050 0.000 2.450 19 K HA 0.726 5.046 4.320 -0.000 0.000 0.257 19 K C -1.414 175.197 176.600 0.018 0.000 0.953 19 K CA -0.635 55.632 56.287 -0.035 0.000 0.844 19 K CB 1.477 33.969 32.500 -0.013 0.000 1.103 19 K HN 0.813 nan 8.250 nan 0.000 0.429 20 L N 3.181 124.388 121.223 -0.027 0.000 2.325 20 L HA 0.450 4.790 4.340 -0.000 0.000 0.279 20 L C 0.096 177.063 176.870 0.161 0.000 1.054 20 L CA -0.777 54.088 54.840 0.041 0.000 0.804 20 L CB 1.697 43.739 42.059 -0.029 0.000 1.200 20 L HN 0.737 nan 8.230 nan 0.000 0.436 21 S N 0.609 116.412 115.700 0.171 0.000 2.568 21 S HA 0.571 5.041 4.470 -0.000 0.000 0.302 21 S C -0.715 173.952 174.600 0.111 0.000 1.082 21 S CA -0.816 57.408 58.200 0.039 0.000 1.009 21 S CB 1.980 65.114 63.200 -0.111 0.000 1.069 21 S HN 0.715 nan 8.310 nan 0.000 0.500 22 c N 2.804 121.412 118.600 0.013 0.000 2.654 22 c HA 0.667 5.237 4.570 -0.000 0.000 0.315 22 c C -0.574 173.468 174.090 -0.079 0.000 1.054 22 c CA -0.588 55.739 56.329 -0.002 0.000 1.419 22 c CB -0.561 41.909 42.510 -0.067 0.000 1.889 22 c HN 1.040 nan 8.230 nan 0.000 0.447 23 K N 3.765 124.110 120.400 -0.092 0.000 2.258 23 K HA 0.608 4.928 4.320 -0.000 0.000 0.284 23 K C 0.459 177.005 176.600 -0.091 0.000 1.051 23 K CA 0.345 56.550 56.287 -0.135 0.000 0.923 23 K CB 0.853 33.287 32.500 -0.111 0.000 1.046 23 K HN 0.814 nan 8.250 nan 0.000 0.474 24 T N 0.537 115.006 114.554 -0.142 0.000 2.940 24 T HA 0.795 5.145 4.350 -0.000 0.000 0.288 24 T C -0.536 174.088 174.700 -0.128 0.000 1.033 24 T CA -0.652 61.420 62.100 -0.048 0.000 1.033 24 T CB 1.310 70.251 68.868 0.122 0.000 1.079 24 T HN 0.629 nan 8.240 nan 0.000 0.496 25 S N -0.846 114.823 115.700 -0.052 0.000 2.588 25 S HA 0.707 5.177 4.470 -0.000 0.000 0.269 25 S C 0.687 175.281 174.600 -0.011 0.000 1.157 25 S CA -0.269 57.880 58.200 -0.084 0.000 0.824 25 S CB 0.952 64.111 63.200 -0.068 0.000 1.126 25 S HN 2.393 nan 8.310 nan 0.000 0.464 26 G N -0.044 108.735 108.800 -0.034 0.000 2.157 26 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.248 26 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.248 26 G C -0.281 174.677 174.900 0.098 0.000 0.979 26 G CA 1.080 46.184 45.100 0.007 0.000 0.650 26 G HN 2.168 nan 8.290 nan 0.000 0.529 27 Y N -2.178 118.088 120.300 -0.056 0.000 2.725 27 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 27 Y C -0.446 175.506 175.900 0.087 0.000 1.242 27 Y CA -2.398 55.694 58.100 -0.012 0.000 1.059 27 Y CB 0.614 39.007 38.460 -0.113 0.000 1.306 27 Y HN 0.110 nan 8.280 nan 0.000 0.454 28 I N 3.690 124.358 120.570 0.164 0.000 2.311 28 I HA 0.071 4.241 4.170 -0.000 0.000 0.297 28 I C 0.785 176.941 176.117 0.065 0.000 1.131 28 I CA 0.060 61.410 61.300 0.085 0.000 1.289 28 I CB 0.065 38.166 38.000 0.168 0.000 1.446 28 I HN 0.745 nan 8.210 nan 0.000 0.524 29 F N 5.181 124.892 119.950 -0.398 0.000 2.087 29 F HA -0.343 4.184 4.527 -0.000 0.000 0.299 29 F C 2.597 178.393 175.800 -0.005 0.000 1.100 29 F CA 2.494 60.304 58.000 -0.316 0.000 1.226 29 F CB -0.295 38.536 39.000 -0.282 0.000 0.983 29 F HN 0.562 nan 8.300 nan 0.000 0.479 30 T N -3.381 111.136 114.554 -0.062 0.000 3.113 30 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 30 T C 1.706 176.304 174.700 -0.171 0.000 1.143 30 T CA 1.024 63.017 62.100 -0.179 0.000 1.090 30 T CB -0.455 68.371 68.868 -0.070 0.000 0.922 30 T HN 0.225 nan 8.240 nan 0.000 0.521 31 S N -0.029 115.625 115.700 -0.078 0.000 2.556 31 S HA 0.336 4.806 4.470 -0.000 0.000 0.216 31 S C -0.637 173.713 174.600 -0.417 0.000 0.970 31 S CA -0.527 57.529 58.200 -0.240 0.000 0.912 31 S CB -0.080 62.951 63.200 -0.281 0.000 0.790 31 S HN 0.623 nan 8.310 nan 0.000 0.504 32 Y N -0.986 119.309 120.300 -0.007 0.000 2.512 32 Y HA 0.452 5.002 4.550 -0.000 0.000 0.348 32 Y C -0.738 175.170 175.900 0.013 0.000 0.990 32 Y CA -1.782 56.358 58.100 0.067 0.000 1.033 32 Y CB 0.771 39.319 38.460 0.147 0.000 1.259 32 Y HN 0.103 nan 8.280 nan 0.000 0.461 33 W N 3.223 124.682 121.300 0.266 0.000 2.218 33 W HA 0.534 5.194 4.660 -0.000 0.000 0.326 33 W C -0.523 176.165 176.519 0.281 0.000 1.276 33 W CA 0.007 57.485 57.345 0.221 0.000 1.210 33 W CB 0.434 30.058 29.460 0.274 0.000 1.143 33 W HN 0.188 nan 8.180 nan 0.000 0.563 34 I N 3.413 124.232 120.570 0.415 0.000 2.433 34 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 34 I C 0.055 176.351 176.117 0.300 0.000 1.001 34 I CA -0.832 60.643 61.300 0.291 0.000 1.119 34 I CB 1.157 39.241 38.000 0.140 0.000 1.289 34 I HN 0.363 nan 8.210 nan 0.000 0.438 35 H N 4.007 123.101 119.070 0.040 0.000 2.616 35 H HA 0.344 4.900 4.556 -0.000 0.000 0.353 35 H C -1.550 173.680 175.328 -0.163 0.000 1.170 35 H CA -0.671 55.419 56.048 0.068 0.000 1.212 35 H CB 2.182 32.033 29.762 0.148 0.000 1.653 35 H HN 0.458 nan 8.280 nan 0.000 0.537 36 W N 1.191 122.466 121.300 -0.041 0.000 2.656 36 W HA 0.469 5.129 4.660 0.000 0.000 0.327 36 W C -0.932 175.518 176.519 -0.115 0.000 1.041 36 W CA -0.433 56.885 57.345 -0.044 0.000 1.229 36 W CB 1.664 31.068 29.460 -0.094 0.000 1.397 36 W HN 0.153 nan 8.180 nan 0.000 0.479 37 V N 3.183 123.278 119.914 0.302 0.000 2.735 37 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 37 V C -0.460 175.824 176.094 0.318 0.000 1.061 37 V CA -1.529 60.938 62.300 0.278 0.000 0.913 37 V CB 1.939 34.013 31.823 0.418 0.000 1.005 37 V HN 0.415 nan 8.190 nan 0.000 0.428 38 K N 3.185 123.677 120.400 0.154 0.000 2.207 38 K HA 0.651 4.971 4.320 -0.000 0.000 0.255 38 K C -0.949 175.675 176.600 0.041 0.000 0.941 38 K CA -0.588 55.684 56.287 -0.025 0.000 0.825 38 K CB 1.794 34.241 32.500 -0.088 0.000 1.119 38 K HN 0.769 nan 8.250 nan 0.000 0.430 39 Q N 3.997 123.769 119.800 -0.046 0.000 2.290 39 Q HA 0.305 4.645 4.340 -0.000 0.000 0.269 39 Q C -1.417 174.565 176.000 -0.029 0.000 1.016 39 Q CA -0.711 55.120 55.803 0.047 0.000 0.754 39 Q CB 1.477 30.335 28.738 0.201 0.000 1.247 39 Q HN 0.545 nan 8.270 nan 0.000 0.451 40 R N 1.400 121.905 120.500 0.009 0.000 2.532 40 R HA 0.278 4.618 4.340 -0.000 0.000 0.295 40 R C 0.575 176.894 176.300 0.032 0.000 0.968 40 R CA 0.418 56.524 56.100 0.010 0.000 0.916 40 R CB 1.485 31.802 30.300 0.028 0.000 1.124 40 R HN 1.049 nan 8.270 nan 0.000 0.463 41 S N -0.268 115.452 115.700 0.033 0.000 2.916 41 S HA -0.310 4.160 4.470 -0.000 0.000 0.306 41 S C 0.837 175.462 174.600 0.042 0.000 1.312 41 S CA 1.353 59.578 58.200 0.041 0.000 1.131 41 S CB -1.524 61.702 63.200 0.042 0.000 1.312 41 S HN 1.273 nan 8.310 nan 0.000 0.734 42 G N 1.212 110.038 108.800 0.043 0.000 2.039 42 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.207 42 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.207 42 G C 0.112 175.037 174.900 0.043 0.000 1.133 42 G CA 0.093 45.220 45.100 0.044 0.000 1.296 42 G HN 0.533 nan 8.290 nan 0.000 0.459 43 Q N 1.293 121.113 119.800 0.033 0.000 2.576 43 Q HA 0.155 4.495 4.340 -0.000 0.000 0.218 43 Q C 1.255 177.278 176.000 0.038 0.000 0.983 43 Q CA 0.635 56.455 55.803 0.029 0.000 0.920 43 Q CB -0.187 28.564 28.738 0.021 0.000 0.973 43 Q HN 0.641 nan 8.270 nan 0.000 0.528 44 G N 1.011 109.840 108.800 0.049 0.000 2.696 44 G HA2 0.460 4.420 3.960 -0.000 0.000 0.329 44 G HA3 0.460 4.420 3.960 -0.000 0.000 0.329 44 G C -0.639 174.308 174.900 0.079 0.000 0.973 44 G CA -0.450 44.686 45.100 0.060 0.000 1.257 44 G HN 0.058 nan 8.290 nan 0.000 0.456 45 L N 1.709 122.985 121.223 0.088 0.000 2.322 45 L HA 0.578 4.918 4.340 -0.000 0.000 0.279 45 L C 0.148 177.107 176.870 0.149 0.000 1.036 45 L CA -0.560 54.352 54.840 0.119 0.000 0.807 45 L CB 1.870 43.994 42.059 0.108 0.000 1.226 45 L HN 0.423 nan 8.230 nan 0.000 0.433 46 E N 1.321 121.630 120.200 0.183 0.000 2.314 46 E HA 0.183 4.533 4.350 -0.000 0.000 0.272 46 E C -1.863 174.880 176.600 0.237 0.000 0.884 46 E CA -0.753 55.789 56.400 0.237 0.000 0.753 46 E CB 2.664 32.545 29.700 0.301 0.000 1.213 46 E HN 0.424 nan 8.360 nan 0.000 0.432 47 W N 4.540 125.905 121.300 0.108 0.000 2.338 47 W HA 0.366 5.025 4.660 -0.000 0.000 0.307 47 W C -0.244 176.307 176.519 0.053 0.000 1.167 47 W CA -0.206 57.176 57.345 0.061 0.000 1.208 47 W CB 0.443 29.911 29.460 0.013 0.000 1.228 47 W HN 0.617 nan 8.180 nan 0.000 0.499 48 I N 4.212 124.281 120.570 -0.836 0.000 2.522 48 I HA 0.368 4.538 4.170 -0.000 0.000 0.240 48 I C 1.077 176.564 176.117 -1.049 0.000 1.078 48 I CA 0.554 61.313 61.300 -0.902 0.000 1.422 48 I CB -0.434 37.102 38.000 -0.773 0.000 1.188 48 I HN 0.479 nan 8.210 nan 0.000 0.442 49 A N 0.507 122.562 122.820 -1.274 0.000 2.540 49 A HA 0.741 5.061 4.320 -0.000 0.000 0.291 49 A C -1.338 175.952 177.584 -0.490 0.000 1.083 49 A CA -0.707 50.740 52.037 -0.984 0.000 0.650 49 A CB 1.213 19.822 19.000 -0.651 0.000 1.292 49 A HN 0.293 nan 8.150 nan 0.000 0.435 50 R N 0.236 120.652 120.500 -0.141 0.000 2.698 50 R HA 0.893 5.233 4.340 -0.000 0.000 0.275 50 R C -0.962 175.529 176.300 0.318 0.000 1.001 50 R CA -0.569 55.570 56.100 0.065 0.000 0.896 50 R CB 1.652 31.816 30.300 -0.227 0.000 1.218 50 R HN 1.017 nan 8.270 nan 0.000 0.462 51 I N 0.637 121.448 120.570 0.400 0.000 4.020 51 I HA 0.578 4.748 4.170 -0.000 0.000 0.256 51 I C -2.434 173.602 176.117 -0.136 0.000 1.058 51 I CA -2.071 59.357 61.300 0.212 0.000 1.397 51 I CB 2.850 40.910 38.000 0.101 0.000 1.298 51 I HN 0.537 nan 8.210 nan 0.000 0.416 52 P HA 0.258 nan 4.420 nan 0.000 0.427 52 P C 0.799 177.936 177.300 -0.271 0.000 1.088 52 P CA 0.506 63.358 63.100 -0.414 0.000 1.694 52 P CB 0.863 31.994 31.700 -0.947 0.000 1.305 53 G N 0.574 109.197 108.800 -0.295 0.000 2.440 53 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 53 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 53 G C 1.324 176.141 174.900 -0.138 0.000 1.154 53 G CA 2.216 47.204 45.100 -0.186 0.000 0.767 53 G HN 0.400 nan 8.290 nan 0.000 0.552 54 T N -4.403 110.048 114.554 -0.172 0.000 2.971 54 T HA 0.421 4.771 4.350 -0.000 0.000 0.252 54 T C 1.852 176.501 174.700 -0.085 0.000 1.022 54 T CA 0.902 62.937 62.100 -0.108 0.000 0.980 54 T CB 0.550 69.360 68.868 -0.095 0.000 1.044 54 T HN 1.428 nan 8.240 nan 0.000 0.501 55 G N 1.320 110.051 108.800 -0.116 0.000 2.175 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 55 G C 0.226 175.094 174.900 -0.053 0.000 0.982 55 G CA 0.256 45.318 45.100 -0.063 0.000 0.641 55 G HN 0.975 nan 8.290 nan 0.000 0.527 56 S N 1.247 116.898 115.700 -0.080 0.000 2.525 56 S HA 0.530 5.000 4.470 -0.000 0.000 0.285 56 S C 0.710 175.353 174.600 0.072 0.000 1.283 56 S CA 1.320 59.516 58.200 -0.006 0.000 1.072 56 S CB 0.326 63.578 63.200 0.087 0.000 0.867 56 S HN 1.573 nan 8.310 nan 0.000 0.492 57 T N 2.997 117.549 114.554 -0.003 0.000 2.907 57 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 57 T C -1.405 173.135 174.700 -0.268 0.000 1.043 57 T CA -0.685 61.404 62.100 -0.018 0.000 1.003 57 T CB 1.026 69.803 68.868 -0.152 0.000 1.084 57 T HN 0.531 nan 8.240 nan 0.000 0.483 58 Y N 0.283 120.548 120.300 -0.058 0.000 2.406 58 Y HA 0.605 5.155 4.550 -0.000 0.000 0.340 58 Y C -1.039 174.801 175.900 -0.099 0.000 0.975 58 Y CA -1.048 57.075 58.100 0.038 0.000 1.056 58 Y CB 1.920 40.444 38.460 0.107 0.000 1.210 58 Y HN 0.698 nan 8.280 nan 0.000 0.448 59 Y N 1.185 121.638 120.300 0.255 0.000 2.468 59 Y HA 0.308 4.858 4.550 0.000 0.000 0.342 59 Y C 0.148 176.208 175.900 0.267 0.000 1.021 59 Y CA -1.322 56.877 58.100 0.165 0.000 1.079 59 Y CB 1.325 39.845 38.460 0.100 0.000 1.226 59 Y HN 0.540 nan 8.280 nan 0.000 0.460 60 N N 1.912 120.867 118.700 0.426 0.000 2.497 60 N HA -0.050 4.690 4.740 -0.000 0.000 0.268 60 N C 0.980 176.707 175.510 0.362 0.000 1.171 60 N CA 0.258 53.593 53.050 0.475 0.000 0.948 60 N CB 1.181 40.001 38.487 0.556 0.000 1.069 60 N HN 0.839 nan 8.380 nan 0.000 0.460 61 E N 3.969 124.318 120.200 0.249 0.000 2.114 61 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 61 E C 0.996 177.628 176.600 0.052 0.000 1.008 61 E CA 1.904 58.386 56.400 0.137 0.000 0.810 61 E CB 0.068 29.825 29.700 0.095 0.000 0.739 61 E HN 0.671 nan 8.360 nan 0.000 0.456 62 K N -1.072 119.321 120.400 -0.012 0.000 2.160 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 62 K C 1.435 177.780 176.600 -0.426 0.000 1.047 62 K CA 1.412 57.539 56.287 -0.267 0.000 0.930 62 K CB -0.253 31.957 32.500 -0.483 0.000 0.720 62 K HN 0.241 nan 8.250 nan 0.000 0.450 63 F N 1.099 121.082 119.950 0.055 0.000 2.727 63 F HA 0.141 4.668 4.527 0.000 0.000 0.302 63 F C 0.249 176.015 175.800 -0.056 0.000 1.097 63 F CA -0.232 57.784 58.000 0.026 0.000 1.330 63 F CB 0.158 39.195 39.000 0.063 0.000 1.084 63 F HN -0.321 nan 8.300 nan 0.000 0.578 64 K N 0.570 120.983 120.400 0.021 0.000 2.416 64 K HA 0.329 4.649 4.320 -0.000 0.000 0.283 64 K C 1.196 177.719 176.600 -0.129 0.000 1.037 64 K CA 0.842 57.040 56.287 -0.148 0.000 0.995 64 K CB 0.317 32.757 32.500 -0.099 0.000 0.938 64 K HN 0.360 nan 8.250 nan 0.000 0.475 65 G N 2.732 111.423 108.800 -0.182 0.000 2.268 65 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.240 65 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.240 65 G C 1.024 175.879 174.900 -0.074 0.000 1.010 65 G CA 0.660 45.690 45.100 -0.117 0.000 0.618 65 G HN 0.574 nan 8.290 nan 0.000 0.516 66 K N 1.105 121.485 120.400 -0.033 0.000 2.141 66 K HA 0.690 5.010 4.320 -0.000 0.000 0.202 66 K C 1.219 177.826 176.600 0.011 0.000 1.045 66 K CA 1.681 57.984 56.287 0.028 0.000 0.971 66 K CB -0.052 32.525 32.500 0.128 0.000 0.795 66 K HN 1.100 nan 8.250 nan 0.000 0.459 67 A N -0.021 122.811 122.820 0.020 0.000 2.337 67 A HA 0.663 4.983 4.320 -0.000 0.000 0.329 67 A C -1.084 176.486 177.584 -0.023 0.000 1.146 67 A CA -0.553 51.471 52.037 -0.023 0.000 0.800 67 A CB 1.420 20.425 19.000 0.007 0.000 1.220 67 A HN 0.179 nan 8.150 nan 0.000 0.472 68 T N 2.964 117.502 114.554 -0.027 0.000 2.949 68 T HA 0.488 4.838 4.350 -0.000 0.000 0.300 68 T C -0.615 174.101 174.700 0.027 0.000 0.988 68 T CA -0.203 61.923 62.100 0.044 0.000 0.993 68 T CB 0.489 69.337 68.868 -0.033 0.000 0.984 68 T HN 0.483 nan 8.240 nan 0.000 0.442 69 L N 3.812 125.114 121.223 0.131 0.000 2.322 69 L HA 0.786 5.126 4.340 -0.000 0.000 0.279 69 L C 0.734 177.659 176.870 0.092 0.000 1.036 69 L CA -0.762 54.091 54.840 0.021 0.000 0.807 69 L CB 1.516 43.563 42.059 -0.020 0.000 1.226 69 L HN 0.752 nan 8.230 nan 0.000 0.433 70 T N -0.556 114.082 114.554 0.140 0.000 2.841 70 T HA 0.875 5.225 4.350 -0.000 0.000 0.296 70 T C -0.926 173.955 174.700 0.300 0.000 1.166 70 T CA -0.861 61.342 62.100 0.171 0.000 1.007 70 T CB 2.402 71.336 68.868 0.110 0.000 1.253 70 T HN 0.772 nan 8.240 nan 0.000 0.511 71 A N 0.885 123.880 122.820 0.293 0.000 2.488 71 A HA 0.641 4.961 4.320 -0.000 0.000 0.295 71 A C -1.601 176.211 177.584 0.380 0.000 1.045 71 A CA -0.704 51.579 52.037 0.409 0.000 0.703 71 A CB 1.733 20.921 19.000 0.315 0.000 1.271 71 A HN 0.844 nan 8.150 nan 0.000 0.400 72 D N 2.142 122.791 120.400 0.414 0.000 2.443 72 D HA 0.293 4.933 4.640 -0.000 0.000 0.221 72 D C 0.938 177.362 176.300 0.206 0.000 1.097 72 D CA -0.155 54.005 54.000 0.266 0.000 0.865 72 D CB 0.843 41.801 40.800 0.263 0.000 1.034 72 D HN 0.475 nan 8.370 nan 0.000 0.511 73 K N 1.099 121.649 120.400 0.250 0.000 2.103 73 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 73 K C 1.792 178.433 176.600 0.068 0.000 1.048 73 K CA 1.396 57.830 56.287 0.245 0.000 0.930 73 K CB 0.001 32.609 32.500 0.180 0.000 0.716 73 K HN 0.433 nan 8.250 nan 0.000 0.444 74 S N 0.453 116.174 115.700 0.033 0.000 2.453 74 S HA -0.074 4.395 4.470 -0.000 0.000 0.231 74 S C 1.814 176.379 174.600 -0.059 0.000 1.005 74 S CA 1.196 59.391 58.200 -0.008 0.000 0.949 74 S CB -0.061 63.142 63.200 0.005 0.000 0.774 74 S HN 0.276 nan 8.310 nan 0.000 0.510 75 S N -0.427 115.215 115.700 -0.096 0.000 2.603 75 S HA 0.365 4.834 4.470 -0.000 0.000 0.232 75 S C 0.482 174.876 174.600 -0.343 0.000 1.016 75 S CA 0.142 58.251 58.200 -0.151 0.000 0.976 75 S CB -0.170 62.988 63.200 -0.069 0.000 0.921 75 S HN 0.377 nan 8.310 nan 0.000 0.516 76 S N 1.029 116.373 115.700 -0.594 0.000 3.641 76 S HA -0.125 4.345 4.470 -0.000 0.000 0.346 76 S C -0.069 173.729 174.600 -1.337 0.000 1.074 76 S CA 1.027 58.382 58.200 -1.408 0.000 1.026 76 S CB -2.259 60.443 63.200 -0.830 0.000 0.908 76 S HN 0.784 nan 8.310 nan 0.000 0.479 77 T N 1.472 115.539 114.554 -0.811 0.000 2.824 77 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 77 T C 0.090 174.714 174.700 -0.128 0.000 0.993 77 T CA 0.071 61.909 62.100 -0.437 0.000 0.967 77 T CB 1.844 70.475 68.868 -0.396 0.000 0.960 77 T HN 0.539 nan 8.240 nan 0.000 0.441 78 A N 3.041 125.879 122.820 0.030 0.000 2.312 78 A HA 0.831 5.151 4.320 -0.000 0.000 0.326 78 A C -1.421 176.228 177.584 0.107 0.000 1.172 78 A CA -0.570 51.648 52.037 0.301 0.000 0.821 78 A CB 0.506 19.791 19.000 0.476 0.000 1.166 78 A HN 0.811 nan 8.150 nan 0.000 0.493 79 Y N 0.009 120.507 120.300 0.330 0.000 2.536 79 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 79 Y C -0.041 175.755 175.900 -0.173 0.000 1.000 79 Y CA -0.683 57.495 58.100 0.130 0.000 1.051 79 Y CB 2.450 40.935 38.460 0.043 0.000 1.259 79 Y HN 0.700 nan 8.280 nan 0.000 0.468 80 M N 3.097 122.493 119.600 -0.340 0.000 2.165 80 M HA 0.395 4.875 4.480 -0.000 0.000 0.283 80 M C -1.574 174.494 176.300 -0.387 0.000 0.978 80 M CA -0.490 54.408 55.300 -0.671 0.000 0.948 80 M CB 1.661 33.326 32.600 -1.559 0.000 1.599 80 M HN 0.856 nan 8.290 nan 0.000 0.450 81 Q N 4.076 123.728 119.800 -0.246 0.000 2.193 81 Q HA 0.893 5.233 4.340 -0.000 0.000 0.246 81 Q C -1.927 173.958 176.000 -0.191 0.000 0.959 81 Q CA -0.537 55.160 55.803 -0.177 0.000 0.904 81 Q CB 1.688 30.357 28.738 -0.114 0.000 1.238 81 Q HN 0.842 nan 8.270 nan 0.000 0.469 82 L N 1.402 122.634 121.223 0.016 0.000 2.591 82 L HA 0.550 4.890 4.340 -0.000 0.000 0.257 82 L C -1.055 175.840 176.870 0.042 0.000 0.935 82 L CA -0.713 54.148 54.840 0.035 0.000 0.873 82 L CB 2.323 44.405 42.059 0.039 0.000 1.397 82 L HN 0.627 nan 8.230 nan 0.000 0.414 83 K N -0.458 119.975 120.400 0.056 0.000 2.399 83 K HA 0.553 4.873 4.320 -0.000 0.000 0.260 83 K C 0.567 177.207 176.600 0.067 0.000 1.049 83 K CA -0.589 55.729 56.287 0.051 0.000 0.890 83 K CB 2.098 34.621 32.500 0.038 0.000 1.430 83 K HN 0.512 nan 8.250 nan 0.000 0.459 84 S N 0.816 116.551 115.700 0.058 0.000 2.372 84 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 84 S C 1.255 175.901 174.600 0.077 0.000 1.044 84 S CA 1.914 60.152 58.200 0.063 0.000 1.050 84 S CB -0.339 62.889 63.200 0.047 0.000 0.901 84 S HN 0.513 nan 8.310 nan 0.000 0.447 85 E N 1.176 121.421 120.200 0.075 0.000 2.333 85 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 85 E C 1.220 177.901 176.600 0.136 0.000 1.007 85 E CA 0.772 57.225 56.400 0.090 0.000 0.845 85 E CB -0.244 29.500 29.700 0.074 0.000 0.766 85 E HN 0.458 nan 8.360 nan 0.000 0.507 86 D N -0.173 120.321 120.400 0.156 0.000 2.347 86 D HA 0.014 4.653 4.640 -0.000 0.000 0.213 86 D C -0.056 176.394 176.300 0.251 0.000 0.985 86 D CA 0.325 54.469 54.000 0.240 0.000 0.879 86 D CB 0.039 40.960 40.800 0.201 0.000 0.919 86 D HN -0.065 nan 8.370 nan 0.000 0.526 87 S N 0.675 116.471 115.700 0.161 0.000 2.481 87 S HA 0.460 4.929 4.470 -0.000 0.000 0.282 87 S C 0.282 174.928 174.600 0.077 0.000 1.243 87 S CA -0.265 58.017 58.200 0.136 0.000 1.078 87 S CB 0.746 64.013 63.200 0.112 0.000 0.916 87 S HN 0.346 nan 8.310 nan 0.000 0.495 88 A N 3.441 126.281 122.820 0.033 0.000 2.438 88 A HA 0.657 4.977 4.320 -0.000 0.000 0.301 88 A C -1.451 175.991 177.584 -0.236 0.000 1.101 88 A CA -0.697 51.241 52.037 -0.164 0.000 0.621 88 A CB 0.651 19.422 19.000 -0.381 0.000 1.350 88 A HN 0.493 nan 8.150 nan 0.000 0.496 89 V N 0.663 120.377 119.914 -0.334 0.000 2.435 89 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 89 V C -1.308 174.467 176.094 -0.532 0.000 1.030 89 V CA -0.180 61.922 62.300 -0.330 0.000 0.881 89 V CB 0.942 32.573 31.823 -0.320 0.000 0.983 89 V HN 0.662 nan 8.190 nan 0.000 0.445 90 Y N 4.041 124.218 120.300 -0.204 0.000 2.352 90 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 90 Y C -0.356 175.468 175.900 -0.126 0.000 0.992 90 Y CA -0.605 57.475 58.100 -0.034 0.000 1.100 90 Y CB 1.622 40.159 38.460 0.129 0.000 1.192 90 Y HN 0.492 nan 8.280 nan 0.000 0.458 91 F N 2.052 122.220 119.950 0.364 0.000 2.522 91 F HA 0.631 5.158 4.527 -0.000 0.000 0.324 91 F C -0.019 175.790 175.800 0.015 0.000 1.077 91 F CA -1.188 56.965 58.000 0.255 0.000 0.944 91 F CB 1.282 40.526 39.000 0.406 0.000 1.175 91 F HN 0.533 nan 8.300 nan 0.000 0.468 92 c N 0.232 118.762 118.600 -0.116 0.000 2.454 92 c HA 0.941 5.511 4.570 -0.000 0.000 0.336 92 c C -0.180 173.704 174.090 -0.343 0.000 1.189 92 c CA -0.667 55.224 56.329 -0.731 0.000 1.877 92 c CB 1.049 42.778 42.510 -1.302 0.000 2.348 92 c HN 0.949 nan 8.230 nan 0.000 0.508 93 T N 0.997 115.287 114.554 -0.440 0.000 2.982 93 T HA 0.422 4.772 4.350 -0.000 0.000 0.321 93 T C -0.978 173.558 174.700 -0.273 0.000 1.229 93 T CA -0.370 61.408 62.100 -0.536 0.000 1.044 93 T CB 1.142 69.153 68.868 -1.429 0.000 1.184 93 T HN 0.961 nan 8.240 nan 0.000 0.477 94 R N 4.369 124.742 120.500 -0.212 0.000 2.870 94 R HA 0.114 4.454 4.340 -0.000 0.000 0.254 94 R C 1.398 177.626 176.300 -0.119 0.000 1.392 94 R CA -0.574 55.464 56.100 -0.104 0.000 1.322 94 R CB -0.197 29.926 30.300 -0.296 0.000 1.205 94 R HN 0.842 nan 8.270 nan 0.000 0.597 95 W N 4.389 125.522 121.300 -0.277 0.000 2.308 95 W HA -0.239 4.421 4.660 0.000 0.000 0.301 95 W C 0.741 177.173 176.519 -0.146 0.000 1.220 95 W CA 2.336 59.469 57.345 -0.353 0.000 1.240 95 W CB 0.183 29.255 29.460 -0.647 0.000 1.142 95 W HN 0.775 nan 8.180 nan 0.000 0.521 96 G N -0.350 108.414 108.800 -0.060 0.000 2.175 96 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 96 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 96 G C -0.112 174.801 174.900 0.022 0.000 0.982 96 G CA 0.026 45.070 45.100 -0.093 0.000 0.641 96 G HN 0.295 nan 8.290 nan 0.000 0.527 97 F N 2.942 122.875 119.950 -0.029 0.000 2.467 97 F HA 0.593 5.120 4.527 -0.000 0.000 0.362 97 F C 0.268 176.160 175.800 0.153 0.000 1.090 97 F CA -1.626 56.410 58.000 0.059 0.000 1.202 97 F CB 0.401 39.523 39.000 0.204 0.000 1.113 97 F HN 0.017 nan 8.300 nan 0.000 0.541 98 I N 9.026 129.292 120.570 -0.505 0.000 2.347 98 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 98 I C -2.046 173.569 176.117 -0.837 0.000 1.058 98 I CA -2.306 58.742 61.300 -0.422 0.000 1.202 98 I CB 0.808 38.690 38.000 -0.197 0.000 1.386 98 I HN 0.434 nan 8.210 nan 0.000 0.475 99 P HA -0.100 nan 4.420 nan 0.000 0.303 99 P C 0.829 177.958 177.300 -0.286 0.000 1.438 99 P CA 0.476 63.228 63.100 -0.579 0.000 0.737 99 P CB -0.174 31.426 31.700 -0.166 0.000 1.402 100 M N 1.476 120.981 119.600 -0.158 0.000 2.226 100 M HA -0.061 4.419 4.480 -0.000 0.000 0.352 100 M C 0.317 176.400 176.300 -0.362 0.000 1.226 100 M CA 0.645 55.777 55.300 -0.280 0.000 0.943 100 M CB 0.337 32.747 32.600 -0.317 0.000 1.805 100 M HN -0.025 nan 8.290 nan 0.000 0.465 101 D N 4.535 124.680 120.400 -0.425 0.000 2.210 101 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 101 D C -1.562 174.508 176.300 -0.383 0.000 1.078 101 D CA -0.062 53.727 54.000 -0.352 0.000 0.875 101 D CB 0.544 41.183 40.800 -0.267 0.000 1.175 101 D HN 0.520 nan 8.370 nan 0.000 0.440 102 Y N 0.198 120.407 120.300 -0.151 0.000 2.425 102 Y HA 0.441 4.991 4.550 -0.000 0.000 0.344 102 Y C -0.706 175.158 175.900 -0.061 0.000 0.969 102 Y CA -0.929 57.160 58.100 -0.019 0.000 1.052 102 Y CB 1.782 40.174 38.460 -0.115 0.000 1.215 102 Y HN 0.351 nan 8.280 nan 0.000 0.451 103 W N 0.784 122.141 121.300 0.094 0.000 2.781 103 W HA 0.703 5.363 4.660 -0.000 0.000 0.345 103 W C 0.304 176.883 176.519 0.099 0.000 1.085 103 W CA -1.203 56.181 57.345 0.065 0.000 1.198 103 W CB 1.374 30.824 29.460 -0.016 0.000 1.423 103 W HN 0.687 nan 8.180 nan 0.000 0.532 104 G N 0.977 109.982 108.800 0.342 0.000 2.616 104 G HA2 0.243 4.203 3.960 -0.000 0.000 0.268 104 G HA3 0.243 4.203 3.960 -0.000 0.000 0.268 104 G C 0.609 175.726 174.900 0.362 0.000 1.213 104 G CA -0.383 44.870 45.100 0.256 0.000 0.926 104 G HN 0.518 nan 8.290 nan 0.000 0.523 105 Q N -0.275 119.675 119.800 0.251 0.000 2.435 105 Q HA 0.231 4.571 4.340 -0.000 0.000 0.207 105 Q C 0.812 176.965 176.000 0.256 0.000 0.956 105 Q CA 0.953 56.906 55.803 0.251 0.000 0.917 105 Q CB -0.271 28.551 28.738 0.139 0.000 0.997 105 Q HN 1.813 nan 8.270 nan 0.000 0.497 106 G N 0.217 109.102 108.800 0.142 0.000 2.712 106 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 106 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 106 G C -0.954 173.869 174.900 -0.128 0.000 1.181 106 G CA -0.282 44.638 45.100 -0.301 0.000 0.762 106 G HN 0.185 nan 8.290 nan 0.000 0.641 107 T N 2.931 117.423 114.554 -0.104 0.000 2.840 107 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 107 T C 0.284 175.006 174.700 0.037 0.000 0.991 107 T CA -0.593 61.520 62.100 0.021 0.000 0.964 107 T CB 1.471 70.408 68.868 0.115 0.000 0.954 107 T HN 0.728 nan 8.240 nan 0.000 0.438 108 L N 5.003 126.234 121.223 0.013 0.000 2.290 108 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 108 L C -0.948 175.969 176.870 0.078 0.000 1.078 108 L CA -0.346 54.509 54.840 0.024 0.000 0.815 108 L CB 0.789 42.843 42.059 -0.009 0.000 1.162 108 L HN 0.380 nan 8.230 nan 0.000 0.435 109 V N 4.166 124.162 119.914 0.135 0.000 2.448 109 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 109 V C -0.010 176.158 176.094 0.124 0.000 1.025 109 V CA -0.464 61.925 62.300 0.147 0.000 0.859 109 V CB 2.075 34.044 31.823 0.243 0.000 0.988 109 V HN 0.812 nan 8.190 nan 0.000 0.431 110 T N 4.455 119.067 114.554 0.096 0.000 2.791 110 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 110 T C -0.320 174.457 174.700 0.129 0.000 0.999 110 T CA -0.325 61.842 62.100 0.112 0.000 0.952 110 T CB 1.401 70.319 68.868 0.084 0.000 0.938 110 T HN 0.325 nan 8.240 nan 0.000 0.444 111 V N 3.616 123.612 119.914 0.135 0.000 2.334 111 V HA 0.695 4.815 4.120 -0.000 0.000 0.267 111 V C 0.236 176.413 176.094 0.138 0.000 1.040 111 V CA -0.225 62.148 62.300 0.121 0.000 0.866 111 V CB 0.820 32.704 31.823 0.101 0.000 1.019 111 V HN 0.909 nan 8.190 nan 0.000 0.468 112 S N 2.726 118.518 115.700 0.153 0.000 2.567 112 S HA 0.431 4.901 4.470 -0.000 0.000 0.270 112 S C 0.506 175.177 174.600 0.118 0.000 1.152 112 S CA 0.128 58.419 58.200 0.152 0.000 0.835 112 S CB 2.190 65.561 63.200 0.286 0.000 1.115 112 S HN 0.860 nan 8.310 nan 0.000 0.459 113 S N 1.483 117.214 115.700 0.052 0.000 2.539 113 S HA 0.523 4.993 4.470 -0.000 0.000 0.221 113 S C 0.694 175.291 174.600 -0.005 0.000 0.987 113 S CA 0.198 58.418 58.200 0.032 0.000 0.929 113 S CB 0.088 63.294 63.200 0.010 0.000 0.832 113 S HN 1.083 nan 8.310 nan 0.000 0.492 114 A N 2.806 125.582 122.820 -0.072 0.000 2.445 114 A HA 0.415 4.735 4.320 -0.000 0.000 0.242 114 A C 0.485 178.012 177.584 -0.095 0.000 1.075 114 A CA -0.611 51.274 52.037 -0.253 0.000 0.777 114 A CB 0.061 18.597 19.000 -0.773 0.000 1.013 114 A HN 0.677 nan 8.150 nan 0.000 0.493 115 K N 1.430 121.781 120.400 -0.081 0.000 2.270 115 K HA 0.353 4.673 4.320 -0.000 0.000 0.276 115 K C -0.523 176.212 176.600 0.226 0.000 1.023 115 K CA -0.229 56.099 56.287 0.068 0.000 0.955 115 K CB 0.215 32.734 32.500 0.033 0.000 0.975 115 K HN 0.422 nan 8.250 nan 0.000 0.471 116 T N 2.654 117.375 114.554 0.278 0.000 2.853 116 T HA 0.092 4.442 4.350 -0.000 0.000 0.298 116 T C -0.443 174.425 174.700 0.281 0.000 0.978 116 T CA -0.008 62.298 62.100 0.344 0.000 1.152 116 T CB 0.447 69.448 68.868 0.222 0.000 0.914 116 T HN 0.592 nan 8.240 nan 0.000 0.539 117 T N 2.636 117.399 114.554 0.349 0.000 2.881 117 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 117 T C -0.012 174.839 174.700 0.252 0.000 1.000 117 T CA -0.710 61.536 62.100 0.244 0.000 0.978 117 T CB 1.543 70.526 68.868 0.191 0.000 0.997 117 T HN 0.728 nan 8.240 nan 0.000 0.443 118 A N 4.987 127.920 122.820 0.187 0.000 2.388 118 A HA 0.685 5.004 4.320 -0.000 0.000 0.257 118 A C -2.125 175.489 177.584 0.050 0.000 1.095 118 A CA -1.251 50.875 52.037 0.148 0.000 0.791 118 A CB -0.173 18.898 19.000 0.119 0.000 1.029 118 A HN 0.556 nan 8.150 nan 0.000 0.489 119 P HA 0.293 nan 4.420 nan 0.000 0.279 119 P C -0.639 176.603 177.300 -0.097 0.000 1.252 119 P CA -0.323 62.753 63.100 -0.041 0.000 0.811 119 P CB 1.238 32.833 31.700 -0.174 0.000 1.035 120 S N 0.279 115.888 115.700 -0.152 0.000 2.437 120 S HA 0.376 4.846 4.470 -0.000 0.000 0.305 120 S C -0.129 174.130 174.600 -0.569 0.000 1.109 120 S CA -0.611 57.377 58.200 -0.353 0.000 1.099 120 S CB 0.820 63.798 63.200 -0.371 0.000 1.004 120 S HN 0.190 nan 8.310 nan 0.000 0.475 121 V N 4.619 124.215 119.914 -0.531 0.000 2.394 121 V HA 0.426 4.546 4.120 -0.000 0.000 0.282 121 V C -1.316 174.519 176.094 -0.432 0.000 1.031 121 V CA -0.582 61.475 62.300 -0.406 0.000 0.881 121 V CB 0.391 32.080 31.823 -0.222 0.000 0.982 121 V HN 0.765 nan 8.190 nan 0.000 0.451 122 Y N 6.124 126.430 120.300 0.009 0.000 2.350 122 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 122 Y C -2.180 173.740 175.900 0.033 0.000 0.961 122 Y CA -3.267 54.847 58.100 0.024 0.000 1.100 122 Y CB 1.968 40.446 38.460 0.031 0.000 1.179 122 Y HN 0.434 nan 8.280 nan 0.000 0.454 123 P HA 0.288 nan 4.420 nan 0.000 0.278 123 P C -0.969 176.417 177.300 0.144 0.000 1.238 123 P CA -0.219 62.975 63.100 0.157 0.000 0.794 123 P CB 1.658 33.445 31.700 0.144 0.000 0.955 124 L N 2.109 123.407 121.223 0.125 0.000 2.353 124 L HA 0.572 4.912 4.340 -0.000 0.000 0.270 124 L C 0.341 177.218 176.870 0.011 0.000 1.003 124 L CA -0.792 54.093 54.840 0.076 0.000 0.862 124 L CB 1.448 43.556 42.059 0.081 0.000 1.221 124 L HN 0.353 nan 8.230 nan 0.000 0.430 125 A N 4.974 127.808 122.820 0.024 0.000 2.301 125 A HA 0.835 5.155 4.320 -0.000 0.000 0.312 125 A C -2.164 175.433 177.584 0.022 0.000 1.182 125 A CA -1.311 50.722 52.037 -0.006 0.000 0.826 125 A CB 0.317 19.418 19.000 0.168 0.000 1.134 125 A HN 0.466 nan 8.150 nan 0.000 0.501 126 P HA 0.103 nan 4.420 nan 0.000 0.267 126 P C 0.219 177.567 177.300 0.080 0.000 1.200 126 P CA 0.100 63.221 63.100 0.035 0.000 0.772 126 P CB 1.426 33.146 31.700 0.034 0.000 0.855 127 V N 1.342 121.288 119.914 0.053 0.000 3.177 127 V HA 0.022 4.142 4.120 -0.000 0.000 0.220 127 V C 1.299 177.417 176.094 0.040 0.000 1.395 127 V CA 1.007 63.338 62.300 0.051 0.000 1.317 127 V CB 0.340 32.186 31.823 0.038 0.000 1.148 127 V HN 0.680 nan 8.190 nan 0.000 0.499 128 C N 0.365 119.682 119.300 0.028 0.000 3.480 128 C HA 0.449 4.909 4.460 -0.000 0.000 0.480 128 C C 1.943 176.943 174.990 0.018 0.000 1.410 128 C CA 0.314 59.345 59.018 0.021 0.000 2.172 128 C CB 0.031 27.779 27.740 0.013 0.000 3.162 128 C HN 0.612 nan 8.230 nan 0.000 0.635 129 G N 1.677 110.485 108.800 0.014 0.000 3.452 129 G HA2 0.185 4.145 3.960 -0.000 0.000 0.258 129 G HA3 0.185 4.145 3.960 -0.000 0.000 0.258 129 G C 0.365 175.267 174.900 0.004 0.000 1.305 129 G CA 0.558 45.661 45.100 0.005 0.000 1.514 129 G HN 0.797 nan 8.290 nan 0.000 0.593 130 D N -2.218 118.196 120.400 0.023 0.000 2.392 130 D HA 0.036 4.676 4.640 -0.000 0.000 0.206 130 D C 0.913 177.233 176.300 0.033 0.000 1.046 130 D CA 0.421 54.445 54.000 0.040 0.000 0.865 130 D CB -0.280 40.564 40.800 0.073 0.000 0.969 130 D HN 0.002 nan 8.370 nan 0.000 0.509 131 T N 0.224 114.791 114.554 0.023 0.000 3.886 131 T HA -0.305 4.045 4.350 -0.000 0.000 0.371 131 T C 0.648 175.363 174.700 0.025 0.000 0.760 131 T CA 0.944 63.056 62.100 0.019 0.000 1.966 131 T CB -2.815 66.061 68.868 0.013 0.000 1.793 131 T HN 0.669 nan 8.240 nan 0.000 0.798 132 T N -0.762 113.809 114.554 0.028 0.000 13.920 132 T HA -0.218 4.132 4.350 -0.000 0.000 0.417 132 T C 1.090 175.811 174.700 0.034 0.000 1.442 132 T CA 2.339 64.456 62.100 0.028 0.000 2.330 132 T CB -1.177 67.703 68.868 0.020 0.000 2.759 132 T HN 1.922 nan 8.240 nan 0.000 0.364 133 G N -1.471 107.346 108.800 0.028 0.000 2.938 133 G HA2 0.557 4.517 3.960 -0.000 0.000 0.258 133 G HA3 0.557 4.517 3.960 -0.000 0.000 0.258 133 G C 0.684 175.600 174.900 0.027 0.000 1.356 133 G CA 0.753 45.871 45.100 0.031 0.000 1.052 133 G HN 1.881 nan 8.290 nan 0.000 0.550 134 S N -2.270 113.446 115.700 0.026 0.000 1.991 134 S HA -0.261 4.209 4.470 -0.000 0.000 0.246 134 S C 0.792 175.406 174.600 0.024 0.000 0.933 134 S CA 2.486 60.699 58.200 0.021 0.000 1.899 134 S CB -1.874 61.335 63.200 0.015 0.000 1.228 134 S HN 2.370 nan 8.310 nan 0.000 0.496 135 S N 0.653 116.367 115.700 0.024 0.000 2.599 135 S HA 0.853 5.323 4.470 -0.000 0.000 0.287 135 S C -0.777 173.839 174.600 0.027 0.000 1.105 135 S CA 0.104 58.316 58.200 0.020 0.000 0.899 135 S CB 2.129 65.332 63.200 0.006 0.000 1.100 135 S HN 1.506 nan 8.310 nan 0.000 0.482 136 V N 1.830 121.755 119.914 0.018 0.000 2.808 136 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 136 V C -0.622 175.427 176.094 -0.075 0.000 1.099 136 V CA 0.049 62.355 62.300 0.011 0.000 0.920 136 V CB 2.169 34.053 31.823 0.102 0.000 1.014 136 V HN 1.373 nan 8.190 nan 0.000 0.425 137 T N 5.175 119.671 114.554 -0.096 0.000 2.823 137 T HA 0.812 5.162 4.350 -0.000 0.000 0.279 137 T C -0.978 173.587 174.700 -0.224 0.000 0.998 137 T CA -0.579 61.433 62.100 -0.147 0.000 0.994 137 T CB 1.468 70.296 68.868 -0.066 0.000 0.960 137 T HN 0.429 nan 8.240 nan 0.000 0.448 138 L N 1.906 122.933 121.223 -0.325 0.000 2.286 138 L HA 1.001 5.341 4.340 -0.000 0.000 0.265 138 L C 0.709 177.483 176.870 -0.160 0.000 1.012 138 L CA -0.393 54.236 54.840 -0.351 0.000 0.818 138 L CB 1.844 43.545 42.059 -0.595 0.000 1.337 138 L HN 1.177 nan 8.230 nan 0.000 0.438 139 G N -1.335 107.493 108.800 0.048 0.000 2.682 139 G HA2 0.562 4.521 3.960 -0.000 0.000 0.290 139 G HA3 0.562 4.521 3.960 -0.000 0.000 0.290 139 G C -2.149 173.000 174.900 0.415 0.000 1.425 139 G CA -0.423 44.845 45.100 0.280 0.000 0.807 139 G HN 0.638 nan 8.290 nan 0.000 0.482 140 c N 0.501 119.322 118.600 0.369 0.000 2.481 140 c HA 0.714 5.284 4.570 -0.000 0.000 0.324 140 c C -1.026 173.145 174.090 0.135 0.000 1.170 140 c CA -0.698 55.730 56.329 0.164 0.000 1.361 140 c CB 0.293 42.740 42.510 -0.104 0.000 1.977 140 c HN 0.813 nan 8.230 nan 0.000 0.459 141 L N 7.258 128.561 121.223 0.134 0.000 2.280 141 L HA 0.715 5.055 4.340 -0.000 0.000 0.287 141 L C -0.682 176.241 176.870 0.088 0.000 1.023 141 L CA 0.099 55.030 54.840 0.153 0.000 0.819 141 L CB 1.432 43.627 42.059 0.227 0.000 1.212 141 L HN 0.513 nan 8.230 nan 0.000 0.420 142 V N 6.067 126.024 119.914 0.071 0.000 2.311 142 V HA 0.519 4.638 4.120 -0.000 0.000 0.275 142 V C -0.114 176.076 176.094 0.161 0.000 1.022 142 V CA -0.599 61.717 62.300 0.027 0.000 0.830 142 V CB 0.716 32.527 31.823 -0.020 0.000 1.012 142 V HN 0.835 nan 8.190 nan 0.000 0.452 143 K N 2.539 123.011 120.400 0.120 0.000 2.477 143 K HA 0.820 5.140 4.320 -0.000 0.000 0.255 143 K C 0.318 177.010 176.600 0.154 0.000 0.952 143 K CA -0.360 56.034 56.287 0.179 0.000 0.826 143 K CB 2.254 34.859 32.500 0.175 0.000 1.331 143 K HN 0.948 nan 8.250 nan 0.000 0.437 144 G N 1.322 110.189 108.800 0.111 0.000 2.248 144 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 144 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 144 G C -0.765 174.204 174.900 0.115 0.000 1.082 144 G CA 0.711 45.855 45.100 0.074 0.000 0.863 144 G HN 0.799 nan 8.290 nan 0.000 0.495 145 Y N -2.131 118.193 120.300 0.041 0.000 2.587 145 Y HA 0.892 5.442 4.550 -0.000 0.000 0.337 145 Y C -0.587 175.448 175.900 0.225 0.000 1.065 145 Y CA -3.160 54.926 58.100 -0.023 0.000 1.126 145 Y CB 1.588 39.827 38.460 -0.369 0.000 1.279 145 Y HN 0.458 nan 8.280 nan 0.000 0.489 146 F N 3.345 123.426 119.950 0.219 0.000 2.654 146 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 146 F C -3.061 173.001 175.800 0.436 0.000 1.116 146 F CA -1.928 56.254 58.000 0.303 0.000 1.017 146 F CB 2.427 41.515 39.000 0.148 0.000 1.285 146 F HN 0.471 nan 8.300 nan 0.000 0.448 147 P HA 0.285 nan 4.420 nan 0.000 0.325 147 P C -1.063 176.204 177.300 -0.056 0.000 1.298 147 P CA -0.314 62.326 63.100 -0.767 0.000 0.771 147 P CB 1.434 32.589 31.700 -0.908 0.000 1.389 148 E N 0.186 120.229 120.200 -0.263 0.000 2.374 148 E HA 0.284 4.634 4.350 -0.000 0.000 0.260 148 E C -1.757 174.797 176.600 -0.076 0.000 1.101 148 E CA -1.029 55.263 56.400 -0.181 0.000 0.907 148 E CB 0.069 29.518 29.700 -0.419 0.000 1.014 148 E HN 0.416 nan 8.360 nan 0.000 0.427 149 P HA 0.405 nan 4.420 nan 0.000 0.293 149 P C -0.976 176.318 177.300 -0.010 0.000 1.305 149 P CA -0.641 62.438 63.100 -0.034 0.000 0.874 149 P CB 1.454 33.120 31.700 -0.057 0.000 1.288 150 V N -0.164 119.673 119.914 -0.128 0.000 2.789 150 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 150 V C -0.166 175.832 176.094 -0.159 0.000 1.073 150 V CA -0.390 61.767 62.300 -0.238 0.000 0.921 150 V CB 2.230 33.654 31.823 -0.665 0.000 1.009 150 V HN 0.886 nan 8.190 nan 0.000 0.426 151 T N 3.683 118.154 114.554 -0.138 0.000 2.797 151 T HA 0.813 5.163 4.350 -0.000 0.000 0.279 151 T C -0.764 173.854 174.700 -0.138 0.000 0.991 151 T CA -0.465 61.568 62.100 -0.110 0.000 0.979 151 T CB 1.574 70.392 68.868 -0.083 0.000 0.943 151 T HN 0.568 nan 8.240 nan 0.000 0.444 161 S N -0.644 115.085 115.700 0.049 0.000 3.380 161 S HA -0.180 4.290 4.470 -0.000 0.000 0.300 161 S C 1.244 175.859 174.600 0.025 0.000 1.255 161 S CA 2.027 60.239 58.200 0.020 0.000 0.963 161 S CB -1.256 61.955 63.200 0.018 0.000 1.106 161 S HN 1.135 nan 8.310 nan 0.000 0.629 162 G N -0.930 107.899 108.800 0.050 0.000 2.201 162 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.212 162 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.212 162 G C 0.715 175.645 174.900 0.051 0.000 0.994 162 G CA 0.596 45.723 45.100 0.046 0.000 0.644 162 G HN 0.822 nan 8.290 nan 0.000 0.508 163 S N -0.761 114.973 115.700 0.057 0.000 2.453 163 S HA 0.190 4.660 4.470 -0.000 0.000 0.231 163 S C 0.704 175.334 174.600 0.050 0.000 1.005 163 S CA 1.108 59.336 58.200 0.047 0.000 0.949 163 S CB 0.137 63.365 63.200 0.047 0.000 0.774 163 S HN 0.675 nan 8.310 nan 0.000 0.510 164 L N 2.022 123.292 121.223 0.079 0.000 2.324 164 L HA 0.450 4.790 4.340 -0.000 0.000 0.274 164 L C 0.472 177.379 176.870 0.061 0.000 1.012 164 L CA -0.035 54.840 54.840 0.058 0.000 0.859 164 L CB 1.016 43.118 42.059 0.072 0.000 1.224 164 L HN 0.036 nan 8.230 nan 0.000 0.429 165 S N -0.047 115.660 115.700 0.011 0.000 2.687 165 S HA 0.268 4.737 4.470 -0.000 0.000 0.247 165 S C 0.323 174.887 174.600 -0.059 0.000 1.050 165 S CA -0.261 57.938 58.200 -0.001 0.000 1.063 165 S CB 0.061 63.266 63.200 0.007 0.000 1.039 165 S HN 0.474 nan 8.310 nan 0.000 0.580 166 S N 2.270 117.926 115.700 -0.074 0.000 2.489 166 S HA 0.696 5.166 4.470 -0.000 0.000 0.277 166 S C 0.789 175.299 174.600 -0.151 0.000 1.230 166 S CA -0.061 58.081 58.200 -0.098 0.000 1.053 166 S CB 0.550 63.709 63.200 -0.069 0.000 0.955 166 S HN 1.269 nan 8.310 nan 0.000 0.488 170 H N 1.440 120.463 119.070 -0.077 0.000 2.727 170 H HA 0.654 5.210 4.556 -0.000 0.000 0.330 170 H C -0.466 174.657 175.328 -0.342 0.000 0.986 170 H CA -0.363 55.521 56.048 -0.273 0.000 1.251 170 H CB 1.927 31.479 29.762 -0.351 0.000 1.493 170 H HN 0.581 nan 8.280 nan 0.000 0.515 171 T N 4.626 119.040 114.554 -0.234 0.000 2.772 171 T HA 0.272 4.622 4.350 -0.000 0.000 0.288 171 T C -0.361 174.176 174.700 -0.273 0.000 0.994 171 T CA -0.653 61.373 62.100 -0.124 0.000 0.951 171 T CB 0.101 68.970 68.868 0.001 0.000 0.933 171 T HN 0.228 nan 8.240 nan 0.000 0.447 172 F N 3.596 123.610 119.950 0.107 0.000 2.384 172 F HA 0.401 4.928 4.527 -0.000 0.000 0.338 172 F C -1.792 174.054 175.800 0.076 0.000 1.103 172 F CA -2.612 55.438 58.000 0.083 0.000 1.157 172 F CB 0.022 39.068 39.000 0.076 0.000 1.167 172 F HN 0.314 nan 8.300 nan 0.000 0.529 173 P HA 0.121 nan 4.420 nan 0.000 0.265 173 P C -0.758 176.646 177.300 0.174 0.000 1.193 173 P CA -0.180 63.008 63.100 0.147 0.000 0.765 173 P CB 0.479 32.253 31.700 0.124 0.000 0.823 174 A N 3.254 126.163 122.820 0.147 0.000 2.498 174 A HA 0.319 4.639 4.320 -0.000 0.000 0.239 174 A C -0.106 177.623 177.584 0.242 0.000 1.068 174 A CA 0.114 52.265 52.037 0.189 0.000 0.766 174 A CB -0.015 19.047 19.000 0.104 0.000 1.003 174 A HN 0.392 nan 8.150 nan 0.000 0.497 175 V N 3.714 123.781 119.914 0.255 0.000 2.540 175 V HA 0.332 4.452 4.120 -0.000 0.000 0.302 175 V C 0.044 176.213 176.094 0.125 0.000 1.035 175 V CA -0.570 61.844 62.300 0.189 0.000 0.873 175 V CB 1.592 33.475 31.823 0.101 0.000 0.992 175 V HN 0.839 nan 8.190 nan 0.000 0.428 176 L N 4.214 125.427 121.223 -0.016 0.000 2.326 176 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 176 L C -0.325 176.436 176.870 -0.182 0.000 1.092 176 L CA 0.065 54.698 54.840 -0.344 0.000 0.810 176 L CB 1.372 43.154 42.059 -0.461 0.000 1.153 176 L HN 0.793 nan 8.230 nan 0.000 0.439 177 Q N 3.183 122.865 119.800 -0.198 0.000 2.313 177 Q HA 0.281 4.621 4.340 -0.000 0.000 0.255 177 Q C -0.810 175.111 176.000 -0.131 0.000 0.944 177 Q CA -0.329 55.401 55.803 -0.121 0.000 0.881 177 Q CB 1.798 30.493 28.738 -0.071 0.000 1.375 177 Q HN 0.906 nan 8.270 nan 0.000 0.422 182 L N 0.622 121.704 121.223 -0.235 0.000 2.409 182 L HA 0.497 4.837 4.340 -0.000 0.000 0.262 182 L C -1.036 175.656 176.870 -0.297 0.000 0.992 182 L CA -0.948 53.792 54.840 -0.166 0.000 0.817 182 L CB 1.914 43.920 42.059 -0.087 0.000 1.350 182 L HN -0.209 nan 8.230 nan 0.000 0.411 183 Y N -0.092 119.995 120.300 -0.354 0.000 2.453 183 Y HA 0.590 5.140 4.550 -0.000 0.000 0.326 183 Y C 0.276 175.922 175.900 -0.423 0.000 1.186 183 Y CA -0.366 57.433 58.100 -0.502 0.000 1.200 183 Y CB 2.218 40.096 38.460 -0.970 0.000 1.247 183 Y HN 0.371 nan 8.280 nan 0.000 0.482 184 T N 3.762 118.340 114.554 0.040 0.000 2.916 184 T HA 0.608 4.958 4.350 -0.000 0.000 0.298 184 T C -1.566 173.264 174.700 0.216 0.000 1.031 184 T CA -0.653 61.529 62.100 0.137 0.000 0.993 184 T CB 1.179 70.103 68.868 0.093 0.000 1.045 184 T HN 0.547 nan 8.240 nan 0.000 0.454 185 L N 2.510 123.894 121.223 0.269 0.000 2.424 185 L HA 0.894 5.234 4.340 -0.000 0.000 0.258 185 L C -0.966 176.025 176.870 0.203 0.000 0.995 185 L CA -0.380 54.606 54.840 0.244 0.000 0.821 185 L CB 2.049 44.268 42.059 0.266 0.000 1.383 185 L HN 0.834 nan 8.230 nan 0.000 0.410 186 S N 1.435 117.283 115.700 0.247 0.000 2.607 186 S HA 0.826 5.296 4.470 -0.000 0.000 0.273 186 S C -1.070 173.792 174.600 0.437 0.000 1.148 186 S CA -0.661 57.697 58.200 0.263 0.000 0.833 186 S CB 1.797 65.100 63.200 0.173 0.000 1.130 186 S HN 0.743 nan 8.310 nan 0.000 0.470 187 S N 0.507 116.456 115.700 0.415 0.000 2.541 187 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 187 S C -1.072 173.858 174.600 0.550 0.000 1.133 187 S CA -0.308 58.187 58.200 0.492 0.000 0.876 187 S CB 1.425 64.869 63.200 0.408 0.000 1.105 187 S HN 1.581 nan 8.310 nan 0.000 0.470 188 S N 2.032 118.011 115.700 0.466 0.000 2.536 188 S HA 0.859 5.329 4.470 -0.000 0.000 0.298 188 S C -1.125 173.451 174.600 -0.039 0.000 1.083 188 S CA -0.753 57.596 58.200 0.247 0.000 0.995 188 S CB 1.604 64.977 63.200 0.289 0.000 1.058 188 S HN 1.010 nan 8.310 nan 0.000 0.488 189 V N 1.939 121.627 119.914 -0.376 0.000 2.623 189 V HA 0.658 4.778 4.120 -0.000 0.000 0.304 189 V C -1.005 174.848 176.094 -0.402 0.000 1.054 189 V CA -0.131 61.814 62.300 -0.592 0.000 0.882 189 V CB 2.158 33.191 31.823 -1.318 0.000 1.002 189 V HN 1.138 nan 8.190 nan 0.000 0.424 190 T N 6.497 120.894 114.554 -0.261 0.000 2.771 190 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 190 T C -0.306 174.302 174.700 -0.152 0.000 0.982 190 T CA -0.264 61.735 62.100 -0.168 0.000 0.978 190 T CB 1.292 70.113 68.868 -0.078 0.000 0.930 190 T HN 0.985 nan 8.240 nan 0.000 0.447 191 V N 0.642 120.483 119.914 -0.121 0.000 3.155 191 V HA 0.892 5.012 4.120 -0.000 0.000 0.313 191 V C 0.248 176.335 176.094 -0.011 0.000 1.162 191 V CA -1.268 60.993 62.300 -0.065 0.000 1.048 191 V CB 1.457 33.250 31.823 -0.050 0.000 1.092 191 V HN 0.870 nan 8.190 nan 0.000 0.447 192 T N -1.178 113.383 114.554 0.013 0.000 2.910 192 T HA 0.288 4.638 4.350 -0.000 0.000 0.293 192 T C 1.100 175.837 174.700 0.062 0.000 1.015 192 T CA 0.336 62.453 62.100 0.028 0.000 1.094 192 T CB 1.025 69.905 68.868 0.020 0.000 0.968 192 T HN 0.860 nan 8.240 nan 0.000 0.521 193 S N 1.657 117.393 115.700 0.061 0.000 2.440 193 S HA -0.075 4.395 4.470 -0.000 0.000 0.240 193 S C 1.268 175.907 174.600 0.066 0.000 1.014 193 S CA 0.741 58.989 58.200 0.080 0.000 0.980 193 S CB -0.422 62.812 63.200 0.056 0.000 0.775 193 S HN 0.798 nan 8.310 nan 0.000 0.499 197 W N 4.755 126.047 121.300 -0.014 0.000 2.438 197 W HA 0.646 5.306 4.660 -0.000 0.000 0.324 197 W C -2.985 173.533 176.519 -0.002 0.000 1.119 197 W CA -1.789 55.552 57.345 -0.006 0.000 1.221 197 W CB 0.846 30.297 29.460 -0.015 0.000 1.253 197 W HN 0.058 nan 8.180 nan 0.000 0.555 201 Q N 2.792 122.590 119.800 -0.003 0.000 2.226 201 Q HA 0.805 5.145 4.340 -0.000 0.000 0.256 201 Q C -0.372 175.702 176.000 0.123 0.000 0.962 201 Q CA -0.624 55.209 55.803 0.050 0.000 0.887 201 Q CB 0.687 29.462 28.738 0.062 0.000 1.282 201 Q HN 0.313 nan 8.270 nan 0.000 0.449 202 S N 2.064 117.842 115.700 0.130 0.000 2.564 202 S HA 0.569 5.039 4.470 -0.000 0.000 0.278 202 S C -0.047 174.700 174.600 0.244 0.000 1.333 202 S CA -0.699 57.622 58.200 0.201 0.000 1.048 202 S CB 0.252 63.537 63.200 0.142 0.000 0.900 202 S HN 0.579 nan 8.310 nan 0.000 0.505 203 I N 2.623 123.383 120.570 0.317 0.000 2.447 203 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 203 I C 0.155 176.457 176.117 0.309 0.000 1.023 203 I CA -0.159 61.300 61.300 0.266 0.000 1.083 203 I CB 1.230 39.307 38.000 0.128 0.000 1.245 203 I HN 0.732 nan 8.210 nan 0.000 0.434 207 N N 3.614 122.091 118.700 -0.371 0.000 2.417 207 N HA 0.714 5.454 4.740 -0.000 0.000 0.274 207 N C -1.044 174.327 175.510 -0.232 0.000 0.987 207 N CA -0.610 52.307 53.050 -0.222 0.000 0.912 207 N CB 2.057 40.458 38.487 -0.143 0.000 1.177 207 N HN 0.510 nan 8.380 nan 0.000 0.490 208 V N 0.899 120.700 119.914 -0.188 0.000 2.656 208 V HA 0.859 4.979 4.120 -0.000 0.000 0.307 208 V C -0.544 175.469 176.094 -0.134 0.000 1.051 208 V CA -0.809 61.382 62.300 -0.182 0.000 0.893 208 V CB 1.549 33.248 31.823 -0.205 0.000 0.999 208 V HN 0.803 nan 8.190 nan 0.000 0.426 209 A N 2.586 125.330 122.820 -0.126 0.000 2.374 209 A HA 0.702 5.022 4.320 -0.000 0.000 0.305 209 A C -0.825 176.721 177.584 -0.062 0.000 1.053 209 A CA -0.474 51.512 52.037 -0.085 0.000 0.726 209 A CB 0.972 19.925 19.000 -0.077 0.000 1.229 209 A HN 1.008 nan 8.150 nan 0.000 0.431 210 H N 5.569 124.543 119.070 -0.159 0.000 2.675 210 H HA 0.252 4.808 4.556 -0.000 0.000 0.258 210 H C -1.973 173.297 175.328 -0.096 0.000 1.271 210 H CA -2.055 53.892 56.048 -0.168 0.000 1.462 210 H CB 1.448 31.100 29.762 -0.183 0.000 1.467 210 H HN 0.465 nan 8.280 nan 0.000 0.501 211 P HA -0.248 nan 4.420 nan 0.000 0.217 211 P C 1.434 178.557 177.300 -0.294 0.000 1.158 211 P CA 1.855 64.826 63.100 -0.214 0.000 0.887 211 P CB 0.115 31.726 31.700 -0.149 0.000 0.792 212 A N 0.205 122.730 122.820 -0.493 0.000 2.032 212 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 212 A C 2.094 179.518 177.584 -0.268 0.000 1.165 212 A CA 2.392 54.199 52.037 -0.383 0.000 0.645 212 A CB -1.194 17.565 19.000 -0.401 0.000 0.807 212 A HN 0.457 nan 8.150 nan 0.000 0.453 213 S N -2.748 112.764 115.700 -0.314 0.000 2.730 213 S HA 0.328 4.798 4.470 -0.000 0.000 0.244 213 S C 0.425 175.005 174.600 -0.033 0.000 1.022 213 S CA 0.644 58.812 58.200 -0.053 0.000 1.014 213 S CB -0.204 63.083 63.200 0.145 0.000 0.963 213 S HN 0.737 nan 8.310 nan 0.000 0.540 214 S N 1.283 116.933 115.700 -0.082 0.000 3.559 214 S HA -0.132 4.338 4.470 -0.000 0.000 0.369 214 S C 0.009 174.597 174.600 -0.020 0.000 0.987 214 S CA 0.958 59.128 58.200 -0.049 0.000 1.187 214 S CB -2.211 60.969 63.200 -0.033 0.000 0.914 214 S HN 0.763 nan 8.310 nan 0.000 0.480 215 T N 1.741 116.292 114.554 -0.005 0.000 2.771 215 T HA 0.571 4.921 4.350 -0.000 0.000 0.281 215 T C -0.072 174.617 174.700 -0.018 0.000 0.982 215 T CA -0.573 61.533 62.100 0.009 0.000 0.978 215 T CB 1.433 70.333 68.868 0.055 0.000 0.930 215 T HN 0.235 nan 8.240 nan 0.000 0.447 216 K N 2.780 123.163 120.400 -0.029 0.000 2.545 216 K HA 0.664 4.984 4.320 -0.000 0.000 0.252 216 K C -1.642 174.929 176.600 -0.048 0.000 0.948 216 K CA -0.824 55.436 56.287 -0.044 0.000 0.827 216 K CB 1.411 33.888 32.500 -0.039 0.000 1.128 216 K HN 0.418 nan 8.250 nan 0.000 0.429 217 V N 2.796 122.669 119.914 -0.069 0.000 2.760 217 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 217 V C -1.852 174.191 176.094 -0.085 0.000 1.077 217 V CA -0.495 61.763 62.300 -0.070 0.000 0.910 217 V CB 2.185 33.959 31.823 -0.082 0.000 1.008 217 V HN 0.883 nan 8.190 nan 0.000 0.424 218 D N 5.237 125.598 120.400 -0.064 0.000 2.502 218 D HA 0.581 5.221 4.640 -0.000 0.000 0.249 218 D C -0.989 175.286 176.300 -0.043 0.000 1.092 218 D CA -0.495 53.467 54.000 -0.064 0.000 0.839 218 D CB 1.617 42.395 40.800 -0.037 0.000 1.264 218 D HN 0.308 nan 8.370 nan 0.000 0.511 219 K N 1.865 122.233 120.400 -0.055 0.000 2.358 219 K HA 0.327 4.647 4.320 -0.000 0.000 0.260 219 K C -0.682 175.944 176.600 0.043 0.000 0.956 219 K CA -0.708 55.574 56.287 -0.007 0.000 0.834 219 K CB 1.983 34.471 32.500 -0.020 0.000 1.102 219 K HN 0.314 nan 8.250 nan 0.000 0.431 220 K N 4.125 124.575 120.400 0.084 0.000 2.258 220 K HA 0.240 4.560 4.320 -0.000 0.000 0.284 220 K C -0.092 176.618 176.600 0.183 0.000 1.051 220 K CA -0.592 55.778 56.287 0.139 0.000 0.923 220 K CB 0.552 33.127 32.500 0.124 0.000 1.046 220 K HN 0.367 nan 8.250 nan 0.000 0.474 221 I N 4.803 125.520 120.570 0.245 0.000 2.363 221 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 221 I C 0.173 176.557 176.117 0.445 0.000 1.075 221 I CA 0.193 61.648 61.300 0.259 0.000 1.333 221 I CB 0.390 38.460 38.000 0.116 0.000 1.415 221 I HN 0.657 nan 8.210 nan 0.000 0.502 222 E N 6.905 127.325 120.200 0.366 0.000 2.207 222 E HA 0.516 4.866 4.350 -0.000 0.000 0.270 222 E C -2.135 174.696 176.600 0.385 0.000 0.927 222 E CA -1.628 54.987 56.400 0.359 0.000 0.799 222 E CB 1.363 31.175 29.700 0.187 0.000 1.172 222 E HN 0.360 nan 8.360 nan 0.000 0.404 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.239 63.100 0.232 0.000 0.800 223 P CB 0.000 31.685 31.700 -0.025 0.000 0.726