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 2bnq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.811 174.900 -0.149 0.000 0.946 1 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 2 S N -0.398 115.156 115.700 -0.242 0.000 2.617 2 S HA 0.706 5.172 4.470 -0.006 0.000 0.269 2 S C -0.431 173.858 174.600 -0.519 0.000 1.292 2 S CA -0.112 57.962 58.200 -0.210 0.000 1.010 2 S CB 0.518 63.654 63.200 -0.107 0.000 0.944 2 S HN 0.549 nan 8.310 nan 0.000 0.536 3 H N -0.162 118.904 119.070 -0.006 0.000 2.977 3 H HA 0.673 5.226 4.556 -0.006 0.000 0.350 3 H C -0.792 174.522 175.328 -0.023 0.000 1.238 3 H CA -0.581 55.443 56.048 -0.040 0.000 1.124 3 H CB 1.938 31.616 29.762 -0.141 0.000 1.866 3 H HN 0.716 nan 8.280 nan 0.000 0.550 4 S N 0.707 116.495 115.700 0.147 0.000 2.570 4 S HA 0.576 5.043 4.470 -0.006 0.000 0.270 4 S C -1.223 173.465 174.600 0.147 0.000 1.149 4 S CA -0.989 57.285 58.200 0.122 0.000 0.837 4 S CB 1.863 65.119 63.200 0.093 0.000 1.124 4 S HN 0.650 nan 8.310 nan 0.000 0.465 5 M N 2.148 121.849 119.600 0.168 0.000 2.327 5 M HA 0.631 5.107 4.480 -0.006 0.000 0.298 5 M C -1.581 174.822 176.300 0.172 0.000 1.065 5 M CA -0.333 55.089 55.300 0.204 0.000 0.916 5 M CB 1.644 34.398 32.600 0.257 0.000 1.630 5 M HN 0.897 nan 8.290 nan 0.000 0.442 6 R N 3.383 123.937 120.500 0.090 0.000 2.651 6 R HA 0.501 4.837 4.340 -0.006 0.000 0.278 6 R C -2.083 174.015 176.300 -0.337 0.000 1.010 6 R CA -0.821 55.212 56.100 -0.112 0.000 0.896 6 R CB 2.106 32.267 30.300 -0.230 0.000 1.211 6 R HN 0.626 nan 8.270 nan 0.000 0.456 7 Y N 1.122 121.151 120.300 -0.451 0.000 2.393 7 Y HA 0.489 5.036 4.550 -0.006 0.000 0.341 7 Y C -0.627 174.668 175.900 -1.009 0.000 0.988 7 Y CA -0.666 57.070 58.100 -0.607 0.000 1.078 7 Y CB 1.585 39.653 38.460 -0.654 0.000 1.203 7 Y HN 0.391 nan 8.280 nan 0.000 0.453 8 F N 3.526 123.124 119.950 -0.586 0.000 2.507 8 F HA 0.620 5.144 4.527 -0.004 0.000 0.325 8 F C -1.150 174.162 175.800 -0.813 0.000 1.116 8 F CA -1.237 56.478 58.000 -0.475 0.000 0.930 8 F CB 1.135 39.988 39.000 -0.245 0.000 1.146 8 F HN 0.179 nan 8.300 nan 0.000 0.447 9 F N 0.496 120.430 119.950 -0.027 0.000 2.529 9 F HA 0.655 5.179 4.527 -0.005 0.000 0.320 9 F C -0.165 175.489 175.800 -0.243 0.000 1.118 9 F CA -0.889 56.973 58.000 -0.230 0.000 0.915 9 F CB 2.369 41.250 39.000 -0.197 0.000 1.161 9 F HN 0.232 nan 8.300 nan 0.000 0.445 10 T N 1.409 115.851 114.554 -0.187 0.000 2.841 10 T HA 0.563 4.910 4.350 -0.006 0.000 0.285 10 T C -0.811 173.861 174.700 -0.046 0.000 0.991 10 T CA -0.937 61.107 62.100 -0.094 0.000 0.966 10 T CB 1.446 70.266 68.868 -0.080 0.000 0.962 10 T HN 0.609 nan 8.240 nan 0.000 0.438 11 S N 1.754 117.521 115.700 0.112 0.000 2.561 11 S HA 0.774 5.240 4.470 -0.006 0.000 0.303 11 S C -0.831 173.880 174.600 0.185 0.000 1.110 11 S CA -0.724 57.638 58.200 0.270 0.000 1.034 11 S CB 1.266 64.721 63.200 0.425 0.000 1.010 11 S HN 0.439 nan 8.310 nan 0.000 0.482 12 V N 3.256 123.264 119.914 0.157 0.000 2.483 12 V HA 0.568 4.684 4.120 -0.006 0.000 0.297 12 V C 0.439 176.602 176.094 0.116 0.000 1.027 12 V CA -0.767 61.601 62.300 0.112 0.000 0.855 12 V CB 1.531 33.388 31.823 0.057 0.000 0.995 12 V HN 1.098 nan 8.190 nan 0.000 0.424 13 S N 5.091 120.867 115.700 0.127 0.000 2.572 13 S HA 0.505 4.971 4.470 -0.006 0.000 0.279 13 S C -0.010 174.632 174.600 0.071 0.000 1.341 13 S CA -0.604 57.666 58.200 0.115 0.000 1.043 13 S CB 0.616 63.908 63.200 0.154 0.000 0.887 13 S HN 0.718 nan 8.310 nan 0.000 0.516 14 R N 1.668 122.205 120.500 0.061 0.000 2.547 14 R HA 0.311 4.647 4.340 -0.006 0.000 0.280 14 R C -3.042 173.279 176.300 0.035 0.000 1.630 14 R CA -1.666 54.456 56.100 0.037 0.000 1.470 14 R CB 1.049 31.370 30.300 0.035 0.000 1.178 14 R HN 0.464 nan 8.270 nan 0.000 0.591 15 P HA -0.047 nan 4.420 nan 0.000 0.262 15 P C 0.886 178.199 177.300 0.022 0.000 1.182 15 P CA 1.212 64.331 63.100 0.031 0.000 0.761 15 P CB 0.764 32.481 31.700 0.029 0.000 0.795 16 G N 1.543 110.356 108.800 0.022 0.000 2.241 16 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.244 16 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.244 16 G C 0.435 175.345 174.900 0.016 0.000 0.998 16 G CA -0.160 44.949 45.100 0.016 0.000 0.621 16 G HN 0.636 nan 8.290 nan 0.000 0.519 17 R N 0.764 121.276 120.500 0.020 0.000 2.573 17 R HA 0.648 4.985 4.340 -0.006 0.000 0.272 17 R C 1.756 178.071 176.300 0.025 0.000 1.009 17 R CA 0.460 56.572 56.100 0.021 0.000 1.059 17 R CB 0.768 31.082 30.300 0.024 0.000 1.112 17 R HN 0.246 nan 8.270 nan 0.000 0.517 18 G N 0.620 109.434 108.800 0.023 0.000 2.448 18 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.218 18 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.218 18 G C -0.645 174.275 174.900 0.032 0.000 1.135 18 G CA 0.664 45.779 45.100 0.025 0.000 0.784 18 G HN 0.538 nan 8.290 nan 0.000 0.543 19 E N -0.538 119.686 120.200 0.040 0.000 2.390 19 E HA 0.415 4.761 4.350 -0.006 0.000 0.277 19 E C -2.723 173.917 176.600 0.067 0.000 0.939 19 E CA -1.889 54.542 56.400 0.053 0.000 0.769 19 E CB 2.414 32.149 29.700 0.058 0.000 1.251 19 E HN -0.066 nan 8.360 nan 0.000 0.450 20 P HA 0.285 nan 4.420 nan 0.000 0.276 20 P C -0.736 176.643 177.300 0.133 0.000 1.261 20 P CA -0.716 62.449 63.100 0.108 0.000 0.800 20 P CB 0.759 32.538 31.700 0.132 0.000 1.066 21 R N 0.630 121.211 120.500 0.134 0.000 2.265 21 R HA 0.492 4.828 4.340 -0.006 0.000 0.319 21 R C -1.509 174.932 176.300 0.235 0.000 1.006 21 R CA -0.461 55.721 56.100 0.136 0.000 0.880 21 R CB -0.576 29.764 30.300 0.068 0.000 1.077 21 R HN 0.402 nan 8.270 nan 0.000 0.454 22 F N 5.808 125.810 119.950 0.087 0.000 2.518 22 F HA 0.583 5.107 4.527 -0.005 0.000 0.323 22 F C -1.234 174.649 175.800 0.138 0.000 1.129 22 F CA -1.032 57.052 58.000 0.140 0.000 0.920 22 F CB 1.061 40.201 39.000 0.233 0.000 1.160 22 F HN 0.431 nan 8.300 nan 0.000 0.440 23 I N 5.482 125.776 120.570 -0.460 0.000 2.466 23 I HA 0.688 4.854 4.170 -0.006 0.000 0.289 23 I C -0.859 174.943 176.117 -0.524 0.000 1.026 23 I CA -0.858 60.230 61.300 -0.354 0.000 1.078 23 I CB 1.909 39.787 38.000 -0.203 0.000 1.249 23 I HN 0.742 nan 8.210 nan 0.000 0.429 24 A N 6.236 128.865 122.820 -0.318 0.000 2.386 24 A HA 0.919 5.236 4.320 -0.006 0.000 0.311 24 A C -0.874 176.577 177.584 -0.221 0.000 1.068 24 A CA -0.572 51.255 52.037 -0.350 0.000 0.743 24 A CB 1.818 20.745 19.000 -0.122 0.000 1.258 24 A HN 0.601 nan 8.150 nan 0.000 0.429 25 V N -0.733 119.027 119.914 -0.257 0.000 2.925 25 V HA 0.989 5.105 4.120 -0.006 0.000 0.311 25 V C -0.015 176.025 176.094 -0.091 0.000 1.104 25 V CA -0.097 62.113 62.300 -0.150 0.000 0.954 25 V CB 1.474 33.253 31.823 -0.073 0.000 1.022 25 V HN 1.570 nan 8.190 nan 0.000 0.427 26 G N 1.620 110.232 108.800 -0.313 0.000 2.482 26 G HA2 0.740 4.697 3.960 -0.006 0.000 0.317 26 G HA3 0.740 4.697 3.960 -0.006 0.000 0.317 26 G C -2.077 172.632 174.900 -0.319 0.000 1.241 26 G CA -0.704 44.079 45.100 -0.528 0.000 0.967 26 G HN 0.701 nan 8.290 nan 0.000 0.482 27 Y N -0.080 120.275 120.300 0.093 0.000 2.512 27 Y HA 0.553 5.099 4.550 -0.007 0.000 0.348 27 Y C -0.245 175.903 175.900 0.414 0.000 0.990 27 Y CA -0.816 57.501 58.100 0.362 0.000 1.033 27 Y CB 2.946 41.579 38.460 0.289 0.000 1.259 27 Y HN 0.382 nan 8.280 nan 0.000 0.461 28 V N 4.085 124.320 119.914 0.536 0.000 2.378 28 V HA 0.319 4.435 4.120 -0.006 0.000 0.288 28 V C -0.352 175.944 176.094 0.338 0.000 1.016 28 V CA -0.759 61.717 62.300 0.294 0.000 0.840 28 V CB 0.904 32.778 31.823 0.084 0.000 0.994 28 V HN 0.982 nan 8.190 nan 0.000 0.431 29 D N 3.327 123.892 120.400 0.275 0.000 3.608 29 D HA -0.227 4.409 4.640 -0.006 0.000 0.152 29 D C 0.468 176.951 176.300 0.304 0.000 0.971 29 D CA 1.686 55.832 54.000 0.244 0.000 1.072 29 D CB -0.272 40.696 40.800 0.279 0.000 0.507 29 D HN 0.690 nan 8.370 nan 0.000 0.520 30 D N 0.685 121.291 120.400 0.342 0.000 2.395 30 D HA 0.142 4.778 4.640 -0.006 0.000 0.226 30 D C -0.251 176.473 176.300 0.708 0.000 1.146 30 D CA 0.448 54.705 54.000 0.427 0.000 0.830 30 D CB 0.156 41.077 40.800 0.203 0.000 0.958 30 D HN 0.049 nan 8.370 nan 0.000 0.501 31 T N 0.890 115.833 114.554 0.648 0.000 2.786 31 T HA 0.172 4.519 4.350 -0.006 0.000 0.283 31 T C 0.004 174.861 174.700 0.262 0.000 0.992 31 T CA -0.561 61.821 62.100 0.471 0.000 0.954 31 T CB 2.518 71.650 68.868 0.439 0.000 0.934 31 T HN -0.045 nan 8.240 nan 0.000 0.440 32 Q N 2.389 122.075 119.800 -0.189 0.000 2.327 32 Q HA 0.318 4.655 4.340 -0.006 0.000 0.254 32 Q C -0.221 175.655 176.000 -0.207 0.000 0.952 32 Q CA -0.190 55.183 55.803 -0.717 0.000 0.884 32 Q CB 0.378 28.563 28.738 -0.922 0.000 1.224 32 Q HN 0.827 nan 8.270 nan 0.000 0.422 33 F N 2.031 121.752 119.950 -0.381 0.000 2.831 33 F HA 0.320 4.843 4.527 -0.006 0.000 0.334 33 F C -0.592 175.037 175.800 -0.285 0.000 1.071 33 F CA -0.393 57.342 58.000 -0.441 0.000 1.172 33 F CB 0.320 38.916 39.000 -0.672 0.000 1.054 33 F HN 0.188 nan 8.300 nan 0.000 0.572 34 V N 0.341 119.791 119.914 -0.773 0.000 3.188 34 V HA 0.912 5.029 4.120 -0.006 0.000 0.305 34 V C -1.047 174.870 176.094 -0.295 0.000 1.232 34 V CA -1.139 60.913 62.300 -0.415 0.000 1.043 34 V CB 1.948 33.552 31.823 -0.365 0.000 1.068 34 V HN 0.616 nan 8.190 nan 0.000 0.439 35 R N 1.304 121.739 120.500 -0.108 0.000 2.692 35 R HA 0.862 5.198 4.340 -0.006 0.000 0.269 35 R C -2.106 174.245 176.300 0.084 0.000 1.030 35 R CA -0.597 55.464 56.100 -0.066 0.000 0.882 35 R CB 1.707 31.936 30.300 -0.118 0.000 1.250 35 R HN 1.202 nan 8.270 nan 0.000 0.465 36 F N 1.273 121.180 119.950 -0.073 0.000 2.596 36 F HA 0.504 5.028 4.527 -0.005 0.000 0.311 36 F C -1.840 173.945 175.800 -0.025 0.000 1.116 36 F CA -0.703 57.291 58.000 -0.010 0.000 0.957 36 F CB 2.477 41.517 39.000 0.066 0.000 1.250 36 F HN 0.744 nan 8.300 nan 0.000 0.444 37 D N 2.700 122.596 120.400 -0.839 0.000 2.549 37 D HA 0.214 4.850 4.640 -0.006 0.000 0.251 37 D C 0.548 176.368 176.300 -0.800 0.000 1.153 37 D CA 0.017 53.675 54.000 -0.569 0.000 0.861 37 D CB 2.065 42.672 40.800 -0.322 0.000 1.207 37 D HN 0.522 nan 8.370 nan 0.000 0.543 38 S N 2.521 117.981 115.700 -0.399 0.000 2.442 38 S HA -0.160 4.306 4.470 -0.006 0.000 0.236 38 S C 1.041 175.585 174.600 -0.092 0.000 1.007 38 S CA 0.828 58.955 58.200 -0.122 0.000 0.965 38 S CB 0.081 63.443 63.200 0.269 0.000 0.773 38 S HN 0.385 nan 8.310 nan 0.000 0.504 39 D N 1.985 122.320 120.400 -0.109 0.000 2.333 39 D HA 0.396 5.032 4.640 -0.006 0.000 0.208 39 D C 0.890 177.131 176.300 -0.098 0.000 0.984 39 D CA 0.623 54.581 54.000 -0.070 0.000 0.873 39 D CB -0.084 40.685 40.800 -0.052 0.000 0.935 39 D HN 0.606 nan 8.370 nan 0.000 0.521 40 A N 0.273 122.993 122.820 -0.168 0.000 2.386 40 A HA 0.489 4.806 4.320 -0.006 0.000 0.248 40 A C 1.569 179.089 177.584 -0.106 0.000 1.082 40 A CA 0.368 52.315 52.037 -0.150 0.000 0.789 40 A CB 0.585 19.461 19.000 -0.207 0.000 1.025 40 A HN 0.135 nan 8.150 nan 0.000 0.490 41 A N 1.128 123.903 122.820 -0.075 0.000 1.902 41 A HA -0.076 4.240 4.320 -0.006 0.000 0.217 41 A C 2.452 180.019 177.584 -0.029 0.000 1.181 41 A CA 2.408 54.418 52.037 -0.045 0.000 0.623 41 A CB -1.135 17.841 19.000 -0.040 0.000 0.818 41 A HN 1.711 nan 8.150 nan 0.000 0.443 42 S N -2.085 113.593 115.700 -0.038 0.000 2.402 42 S HA -0.170 4.297 4.470 -0.006 0.000 0.229 42 S C 0.943 175.570 174.600 0.044 0.000 1.021 42 S CA 1.283 59.478 58.200 -0.008 0.000 0.974 42 S CB -0.282 62.903 63.200 -0.025 0.000 0.800 42 S HN 0.538 nan 8.310 nan 0.000 0.484 43 Q N 0.137 119.967 119.800 0.051 0.000 2.494 43 Q HA -0.135 4.202 4.340 -0.006 0.000 0.272 43 Q C -0.489 175.736 176.000 0.375 0.000 1.145 43 Q CA 1.029 56.958 55.803 0.211 0.000 0.943 43 Q CB -1.661 27.179 28.738 0.171 0.000 1.338 43 Q HN 0.770 nan 8.270 nan 0.000 0.492 44 R N -0.664 120.021 120.500 0.308 0.000 2.837 44 R HA 0.604 4.940 4.340 -0.006 0.000 0.271 44 R C 0.031 176.560 176.300 0.382 0.000 0.993 44 R CA -1.244 55.035 56.100 0.298 0.000 0.931 44 R CB 0.914 31.300 30.300 0.143 0.000 1.206 44 R HN 0.070 nan 8.270 nan 0.000 0.474 45 M N 1.794 121.602 119.600 0.346 0.000 2.238 45 M HA 0.086 4.562 4.480 -0.006 0.000 0.350 45 M C -0.776 175.675 176.300 0.253 0.000 1.321 45 M CA 1.019 56.534 55.300 0.358 0.000 1.097 45 M CB 0.421 33.220 32.600 0.332 0.000 1.713 45 M HN 0.399 nan 8.290 nan 0.000 0.455 46 E N 6.513 126.794 120.200 0.135 0.000 2.227 46 E HA 0.518 4.864 4.350 -0.006 0.000 0.268 46 E C -2.513 174.045 176.600 -0.069 0.000 0.907 46 E CA -2.091 54.252 56.400 -0.094 0.000 0.786 46 E CB 1.223 30.857 29.700 -0.109 0.000 1.191 46 E HN 0.492 nan 8.360 nan 0.000 0.411 47 P HA 0.156 nan 4.420 nan 0.000 0.275 47 P C -0.332 176.888 177.300 -0.133 0.000 1.227 47 P CA -0.333 62.727 63.100 -0.065 0.000 0.781 47 P CB 1.032 32.629 31.700 -0.172 0.000 0.906 48 R N 0.778 121.184 120.500 -0.157 0.000 2.549 48 R HA 0.498 4.835 4.340 -0.006 0.000 0.399 48 R C -0.174 175.990 176.300 -0.226 0.000 0.964 48 R CA -0.271 55.715 56.100 -0.190 0.000 1.173 48 R CB 0.846 31.019 30.300 -0.211 0.000 1.535 48 R HN 0.572 nan 8.270 nan 0.000 0.551 49 A N 1.408 124.039 122.820 -0.315 0.000 2.455 49 A HA 0.572 4.888 4.320 -0.006 0.000 0.300 49 A C -2.114 175.189 177.584 -0.469 0.000 1.040 49 A CA -1.146 50.605 52.037 -0.477 0.000 0.697 49 A CB 1.965 20.396 19.000 -0.947 0.000 1.265 49 A HN -0.176 nan 8.150 nan 0.000 0.407 50 P HA -0.153 nan 4.420 nan 0.000 0.216 50 P C 1.316 178.583 177.300 -0.056 0.000 1.150 50 P CA 1.588 64.622 63.100 -0.111 0.000 0.837 50 P CB -0.174 31.529 31.700 0.005 0.000 0.786 51 W N -0.581 120.737 121.300 0.029 0.000 2.525 51 W HA 0.020 4.676 4.660 -0.007 0.000 0.259 51 W C 1.469 178.013 176.519 0.041 0.000 1.253 51 W CA -0.093 57.267 57.345 0.025 0.000 1.262 51 W CB -1.444 28.013 29.460 -0.004 0.000 1.122 51 W HN -0.111 nan 8.180 nan 0.000 0.607 52 I N 1.917 122.339 120.570 -0.246 0.000 3.226 52 I HA -0.074 4.093 4.170 -0.006 0.000 0.277 52 I C 1.713 177.947 176.117 0.194 0.000 1.243 52 I CA 0.852 62.101 61.300 -0.086 0.000 1.459 52 I CB -0.305 37.535 38.000 -0.267 0.000 1.093 52 I HN 0.009 nan 8.210 nan 0.000 0.453 53 E N 0.172 120.464 120.200 0.154 0.000 2.401 53 E HA -0.229 4.118 4.350 -0.006 0.000 0.199 53 E C 1.730 178.480 176.600 0.249 0.000 1.023 53 E CA 0.630 57.164 56.400 0.223 0.000 0.859 53 E CB 0.044 29.783 29.700 0.066 0.000 0.780 53 E HN 0.628 nan 8.360 nan 0.000 0.523 54 Q N 0.723 120.640 119.800 0.194 0.000 2.167 54 Q HA -0.077 4.260 4.340 -0.006 0.000 0.202 54 Q C 0.358 176.462 176.000 0.173 0.000 0.970 54 Q CA 0.540 56.441 55.803 0.164 0.000 0.855 54 Q CB 0.108 28.931 28.738 0.141 0.000 0.911 54 Q HN 0.174 nan 8.270 nan 0.000 0.438 55 E N 1.070 121.353 120.200 0.139 0.000 2.452 55 E HA 0.037 4.383 4.350 -0.006 0.000 0.261 55 E C 0.256 177.008 176.600 0.253 0.000 0.987 55 E CA 0.377 56.784 56.400 0.013 0.000 0.926 55 E CB 0.377 29.704 29.700 -0.622 0.000 0.934 55 E HN 0.238 nan 8.360 nan 0.000 0.452 56 G N 2.876 111.805 108.800 0.216 0.000 2.563 56 G HA2 0.192 4.148 3.960 -0.006 0.000 0.283 56 G HA3 0.192 4.148 3.960 -0.006 0.000 0.283 56 G C -1.598 173.532 174.900 0.384 0.000 1.309 56 G CA -0.985 44.286 45.100 0.285 0.000 1.022 56 G HN 0.282 nan 8.290 nan 0.000 0.501 57 P HA -0.140 nan 4.420 nan 0.000 0.216 57 P C 1.548 179.004 177.300 0.260 0.000 1.153 57 P CA 1.817 65.103 63.100 0.310 0.000 0.858 57 P CB 0.141 31.959 31.700 0.197 0.000 0.789 58 E N -1.101 119.220 120.200 0.203 0.000 2.085 58 E HA -0.259 4.088 4.350 -0.006 0.000 0.194 58 E C 2.054 178.735 176.600 0.135 0.000 0.994 58 E CA 1.391 57.885 56.400 0.155 0.000 0.801 58 E CB -1.929 27.860 29.700 0.148 0.000 0.743 58 E HN 0.341 nan 8.360 nan 0.000 0.453 59 Y N 0.153 120.457 120.300 0.006 0.000 2.089 59 Y HA -0.184 4.362 4.550 -0.006 0.000 0.282 59 Y C 1.851 177.618 175.900 -0.222 0.000 1.139 59 Y CA 1.834 59.837 58.100 -0.162 0.000 1.123 59 Y CB -0.520 37.756 38.460 -0.307 0.000 0.980 59 Y HN 0.053 nan 8.280 nan 0.000 0.493 60 W N 0.941 122.364 121.300 0.204 0.000 2.338 60 W HA -0.205 4.451 4.660 -0.006 0.000 0.304 60 W C 2.195 178.702 176.519 -0.020 0.000 1.212 60 W CA 1.144 58.536 57.345 0.078 0.000 1.264 60 W CB -0.417 29.137 29.460 0.156 0.000 1.142 60 W HN 0.096 nan 8.180 nan 0.000 0.512 61 D N -0.584 119.936 120.400 0.200 0.000 2.117 61 D HA -0.121 4.516 4.640 -0.006 0.000 0.197 61 D C 2.376 178.681 176.300 0.007 0.000 0.987 61 D CA 1.803 55.867 54.000 0.106 0.000 0.829 61 D CB -1.096 39.762 40.800 0.097 0.000 0.961 61 D HN 0.225 nan 8.370 nan 0.000 0.460 62 G N 0.974 109.738 108.800 -0.061 0.000 2.404 62 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.215 62 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.215 62 G C 1.536 176.312 174.900 -0.207 0.000 1.174 62 G CA 0.435 45.458 45.100 -0.129 0.000 0.780 62 G HN 0.133 nan 8.290 nan 0.000 0.537 63 E N 0.506 120.503 120.200 -0.337 0.000 2.106 63 E HA -0.076 4.270 4.350 -0.006 0.000 0.192 63 E C 2.749 179.246 176.600 -0.172 0.000 0.984 63 E CA 1.198 57.391 56.400 -0.344 0.000 0.806 63 E CB -0.747 28.640 29.700 -0.522 0.000 0.750 63 E HN 0.320 nan 8.360 nan 0.000 0.458 64 T N 1.255 115.769 114.554 -0.067 0.000 2.708 64 T HA -0.110 4.236 4.350 -0.006 0.000 0.266 64 T C 1.961 176.597 174.700 -0.106 0.000 1.037 64 T CA 1.141 63.219 62.100 -0.038 0.000 1.146 64 T CB -0.077 68.833 68.868 0.069 0.000 0.865 64 T HN 0.147 nan 8.240 nan 0.000 0.435 65 R N 0.954 121.409 120.500 -0.075 0.000 2.081 65 R HA -0.017 4.320 4.340 -0.006 0.000 0.235 65 R C 2.588 178.832 176.300 -0.094 0.000 1.131 65 R CA 1.209 57.265 56.100 -0.073 0.000 0.960 65 R CB -0.159 30.113 30.300 -0.048 0.000 0.856 65 R HN 0.373 nan 8.270 nan 0.000 0.436 66 K N 0.197 120.534 120.400 -0.105 0.000 2.097 66 K HA -0.099 4.218 4.320 -0.006 0.000 0.206 66 K C 2.079 178.650 176.600 -0.049 0.000 1.049 66 K CA 1.111 57.359 56.287 -0.065 0.000 0.933 66 K CB -0.237 32.203 32.500 -0.101 0.000 0.717 66 K HN 0.021 nan 8.250 nan 0.000 0.442 67 V N 1.605 121.394 119.914 -0.210 0.000 2.548 67 V HA -0.202 3.914 4.120 -0.006 0.000 0.249 67 V C 1.751 177.650 176.094 -0.326 0.000 1.055 67 V CA 1.672 63.797 62.300 -0.291 0.000 1.065 67 V CB -0.156 31.430 31.823 -0.396 0.000 0.681 67 V HN 0.231 nan 8.190 nan 0.000 0.462 68 K N -0.140 120.048 120.400 -0.354 0.000 2.148 68 K HA -0.013 4.303 4.320 -0.006 0.000 0.204 68 K C 2.193 178.697 176.600 -0.161 0.000 1.050 68 K CA 1.265 57.386 56.287 -0.276 0.000 0.942 68 K CB -0.317 32.088 32.500 -0.159 0.000 0.724 68 K HN 0.546 nan 8.250 nan 0.000 0.446 69 A N 0.680 123.441 122.820 -0.100 0.000 1.898 69 A HA -0.177 4.139 4.320 -0.006 0.000 0.216 69 A C 1.651 179.175 177.584 -0.100 0.000 1.181 69 A CA 1.463 53.450 52.037 -0.084 0.000 0.620 69 A CB -0.689 18.274 19.000 -0.061 0.000 0.819 69 A HN 0.247 nan 8.150 nan 0.000 0.442 70 H N -0.567 118.383 119.070 -0.201 0.000 2.319 70 H HA -0.107 4.445 4.556 -0.006 0.000 0.299 70 H C 2.646 177.736 175.328 -0.397 0.000 1.092 70 H CA 1.778 57.719 56.048 -0.178 0.000 1.302 70 H CB -0.269 29.462 29.762 -0.052 0.000 1.373 70 H HN 0.492 nan 8.280 nan 0.000 0.497 71 S N -0.345 114.994 115.700 -0.603 0.000 2.359 71 S HA -0.272 4.194 4.470 -0.006 0.000 0.224 71 S C 2.210 176.534 174.600 -0.460 0.000 1.035 71 S CA 1.768 59.300 58.200 -1.113 0.000 1.018 71 S CB -0.155 62.710 63.200 -0.559 0.000 0.876 71 S HN 0.404 nan 8.310 nan 0.000 0.448 72 Q N 0.610 120.259 119.800 -0.251 0.000 2.084 72 Q HA -0.061 4.276 4.340 -0.006 0.000 0.202 72 Q C 2.101 178.017 176.000 -0.140 0.000 0.978 72 Q CA 2.451 58.167 55.803 -0.145 0.000 0.844 72 Q CB -1.122 27.551 28.738 -0.109 0.000 0.898 72 Q HN 0.561 nan 8.270 nan 0.000 0.426 73 T N 0.241 114.687 114.554 -0.180 0.000 2.746 73 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 73 T C 1.399 175.976 174.700 -0.204 0.000 1.039 73 T CA 1.478 63.455 62.100 -0.206 0.000 1.142 73 T CB -0.365 68.329 68.868 -0.291 0.000 0.866 73 T HN 0.438 nan 8.240 nan 0.000 0.444 74 H N 0.459 119.464 119.070 -0.109 0.000 2.462 74 H HA 0.094 4.647 4.556 -0.005 0.000 0.292 74 H C 2.581 177.919 175.328 0.016 0.000 1.049 74 H CA 0.939 56.995 56.048 0.014 0.000 1.334 74 H CB -0.017 29.785 29.762 0.067 0.000 1.404 74 H HN 0.263 nan 8.280 nan 0.000 0.544 75 R N 1.026 121.550 120.500 0.040 0.000 2.075 75 R HA -0.090 4.247 4.340 -0.006 0.000 0.232 75 R C 2.072 178.380 176.300 0.014 0.000 1.126 75 R CA 1.153 57.276 56.100 0.038 0.000 0.963 75 R CB -0.109 30.191 30.300 -0.001 0.000 0.858 75 R HN 0.036 nan 8.270 nan 0.000 0.435 76 V N 1.695 121.592 119.914 -0.028 0.000 2.358 76 V HA -0.209 3.908 4.120 -0.006 0.000 0.246 76 V C 1.708 177.763 176.094 -0.065 0.000 1.047 76 V CA 2.000 64.269 62.300 -0.052 0.000 1.035 76 V CB -0.510 31.269 31.823 -0.072 0.000 0.658 76 V HN 0.337 nan 8.190 nan 0.000 0.452 77 D N 0.261 120.633 120.400 -0.047 0.000 2.133 77 D HA -0.173 4.464 4.640 -0.006 0.000 0.195 77 D C 2.132 178.395 176.300 -0.061 0.000 0.997 77 D CA 1.253 55.222 54.000 -0.052 0.000 0.840 77 D CB -0.340 40.503 40.800 0.073 0.000 0.947 77 D HN 0.333 nan 8.370 nan 0.000 0.452 78 L N 0.394 121.638 121.223 0.036 0.000 2.043 78 L HA -0.153 4.184 4.340 -0.006 0.000 0.212 78 L C 2.549 179.400 176.870 -0.031 0.000 1.075 78 L CA 1.638 56.514 54.840 0.061 0.000 0.752 78 L CB -0.651 41.487 42.059 0.132 0.000 0.891 78 L HN 0.118 nan 8.230 nan 0.000 0.432 79 G N -1.439 107.328 108.800 -0.055 0.000 2.394 79 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.215 79 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.215 79 G C 1.555 176.338 174.900 -0.196 0.000 1.165 79 G CA 1.079 46.126 45.100 -0.088 0.000 0.784 79 G HN 0.285 nan 8.290 nan 0.000 0.535 80 T N 1.559 115.947 114.554 -0.277 0.000 2.684 80 T HA -0.077 4.270 4.350 -0.006 0.000 0.267 80 T C 2.417 176.649 174.700 -0.781 0.000 1.036 80 T CA 1.026 62.815 62.100 -0.519 0.000 1.148 80 T CB -0.242 68.321 68.868 -0.508 0.000 0.863 80 T HN 0.138 nan 8.240 nan 0.000 0.436 81 L N 0.352 121.214 121.223 -0.602 0.000 2.093 81 L HA -0.027 4.310 4.340 -0.006 0.000 0.208 81 L C 2.827 179.530 176.870 -0.277 0.000 1.085 81 L CA 1.133 55.628 54.840 -0.574 0.000 0.755 81 L CB -0.443 41.044 42.059 -0.953 0.000 0.904 81 L HN 0.144 nan 8.230 nan 0.000 0.435 82 R N 0.164 120.537 120.500 -0.212 0.000 2.096 82 R HA -0.148 4.188 4.340 -0.006 0.000 0.235 82 R C 2.223 178.493 176.300 -0.049 0.000 1.127 82 R CA 1.458 57.508 56.100 -0.083 0.000 0.968 82 R CB -0.393 29.872 30.300 -0.059 0.000 0.861 82 R HN 0.399 nan 8.270 nan 0.000 0.440 83 G N -0.520 108.193 108.800 -0.146 0.000 2.404 83 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.215 83 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.215 83 G C 0.866 175.757 174.900 -0.015 0.000 1.174 83 G CA 0.418 45.456 45.100 -0.104 0.000 0.780 83 G HN 0.287 nan 8.290 nan 0.000 0.537 84 Y N -0.259 119.958 120.300 -0.140 0.000 2.256 84 Y HA -0.025 4.521 4.550 -0.006 0.000 0.288 84 Y C 1.879 177.548 175.900 -0.386 0.000 1.155 84 Y CA 0.073 58.007 58.100 -0.278 0.000 1.203 84 Y CB -0.617 37.612 38.460 -0.385 0.000 0.980 84 Y HN 0.328 nan 8.280 nan 0.000 0.530 85 Y N -0.429 119.935 120.300 0.107 0.000 2.507 85 Y HA 0.193 4.740 4.550 -0.005 0.000 0.254 85 Y C 0.413 176.347 175.900 0.055 0.000 1.171 85 Y CA -0.754 57.401 58.100 0.092 0.000 1.238 85 Y CB -0.360 38.176 38.460 0.128 0.000 1.148 85 Y HN 0.031 nan 8.280 nan 0.000 0.525 86 N N 2.319 121.092 118.700 0.122 0.000 2.686 86 N HA -0.236 4.501 4.740 -0.006 0.000 0.261 86 N C -0.680 174.886 175.510 0.094 0.000 1.001 86 N CA 0.843 53.940 53.050 0.079 0.000 0.764 86 N CB -0.822 37.700 38.487 0.059 0.000 0.898 86 N HN 0.578 nan 8.380 nan 0.000 0.544 87 Q N -0.241 119.613 119.800 0.089 0.000 2.215 87 Q HA 0.448 4.785 4.340 -0.006 0.000 0.256 87 Q C 0.314 176.362 176.000 0.080 0.000 0.972 87 Q CA -0.567 55.288 55.803 0.087 0.000 0.889 87 Q CB 1.510 30.268 28.738 0.034 0.000 1.281 87 Q HN 0.281 nan 8.270 nan 0.000 0.456 88 S N 0.211 115.975 115.700 0.107 0.000 2.593 88 S HA -0.004 4.463 4.470 -0.006 0.000 0.269 88 S C 0.560 175.227 174.600 0.112 0.000 1.334 88 S CA -0.125 58.130 58.200 0.093 0.000 1.015 88 S CB 0.641 63.892 63.200 0.085 0.000 0.912 88 S HN 0.656 nan 8.310 nan 0.000 0.541 89 E N 1.748 121.997 120.200 0.081 0.000 2.481 89 E HA 0.048 4.394 4.350 -0.006 0.000 0.195 89 E C 1.812 178.461 176.600 0.082 0.000 1.047 89 E CA 0.535 56.984 56.400 0.081 0.000 0.867 89 E CB -0.107 29.625 29.700 0.052 0.000 0.858 89 E HN 0.733 nan 8.360 nan 0.000 0.513 90 A N 1.116 123.980 122.820 0.074 0.000 2.066 90 A HA 0.083 4.399 4.320 -0.006 0.000 0.218 90 A C 1.359 178.966 177.584 0.039 0.000 1.157 90 A CA 0.901 52.968 52.037 0.050 0.000 0.670 90 A CB -0.088 18.936 19.000 0.039 0.000 0.804 90 A HN 0.212 nan 8.150 nan 0.000 0.453 91 G N -0.952 107.885 108.800 0.063 0.000 2.437 91 G HA2 0.439 4.395 3.960 -0.006 0.000 0.319 91 G HA3 0.439 4.395 3.960 -0.006 0.000 0.319 91 G C -0.275 174.555 174.900 -0.116 0.000 1.158 91 G CA 0.210 45.283 45.100 -0.044 0.000 0.899 91 G HN 0.219 nan 8.290 nan 0.000 0.502 92 S N -0.084 115.465 115.700 -0.252 0.000 2.525 92 S HA 0.524 4.990 4.470 -0.006 0.000 0.278 92 S C -0.472 173.841 174.600 -0.478 0.000 1.234 92 S CA -0.719 57.359 58.200 -0.205 0.000 1.058 92 S CB 0.228 63.357 63.200 -0.118 0.000 0.983 92 S HN 0.565 nan 8.310 nan 0.000 0.495 93 H N 1.775 120.849 119.070 0.008 0.000 2.865 93 H HA 0.476 5.029 4.556 -0.006 0.000 0.372 93 H C -0.653 174.673 175.328 -0.003 0.000 1.173 93 H CA -0.595 55.425 56.048 -0.046 0.000 1.147 93 H CB 1.967 31.742 29.762 0.022 0.000 1.805 93 H HN 0.532 nan 8.280 nan 0.000 0.553 94 T N 1.630 116.207 114.554 0.037 0.000 2.841 94 T HA 0.417 4.763 4.350 -0.006 0.000 0.283 94 T C -0.282 174.509 174.700 0.151 0.000 1.000 94 T CA -0.622 61.519 62.100 0.068 0.000 0.977 94 T CB 1.848 70.712 68.868 -0.007 0.000 0.979 94 T HN 0.163 nan 8.240 nan 0.000 0.446 95 V N 3.003 123.031 119.914 0.191 0.000 2.604 95 V HA 0.539 4.656 4.120 -0.006 0.000 0.305 95 V C -0.720 175.387 176.094 0.021 0.000 1.043 95 V CA -0.729 61.679 62.300 0.180 0.000 0.888 95 V CB 2.068 34.062 31.823 0.285 0.000 0.995 95 V HN 0.846 nan 8.190 nan 0.000 0.429 96 Q N 3.338 123.076 119.800 -0.102 0.000 2.372 96 Q HA 0.673 5.009 4.340 -0.006 0.000 0.273 96 Q C -0.949 174.955 176.000 -0.160 0.000 1.078 96 Q CA -0.717 55.045 55.803 -0.068 0.000 0.806 96 Q CB 3.320 32.072 28.738 0.024 0.000 1.332 96 Q HN 0.631 nan 8.270 nan 0.000 0.435 97 R N 2.330 122.849 120.500 0.031 0.000 2.725 97 R HA 0.653 4.990 4.340 -0.006 0.000 0.277 97 R C -1.752 174.703 176.300 0.259 0.000 0.987 97 R CA -0.628 55.572 56.100 0.167 0.000 0.901 97 R CB 1.806 32.299 30.300 0.323 0.000 1.207 97 R HN 0.623 nan 8.270 nan 0.000 0.463 98 M N 4.681 124.386 119.600 0.174 0.000 2.371 98 M HA 0.343 4.820 4.480 -0.006 0.000 0.287 98 M C -2.162 174.193 176.300 0.091 0.000 1.149 98 M CA -0.591 54.689 55.300 -0.032 0.000 0.929 98 M CB 1.903 34.418 32.600 -0.142 0.000 1.683 98 M HN 0.706 nan 8.290 nan 0.000 0.470 99 Y N 1.486 121.833 120.300 0.080 0.000 2.625 99 Y HA 0.942 5.489 4.550 -0.005 0.000 0.338 99 Y C -0.529 175.544 175.900 0.289 0.000 1.123 99 Y CA -0.492 57.738 58.100 0.217 0.000 1.046 99 Y CB 1.078 39.675 38.460 0.228 0.000 1.299 99 Y HN 0.978 nan 8.280 nan 0.000 0.464 100 G N -0.613 108.602 108.800 0.692 0.000 2.327 100 G HA2 0.492 4.449 3.960 -0.006 0.000 0.291 100 G HA3 0.492 4.449 3.960 -0.006 0.000 0.291 100 G C -1.588 173.632 174.900 0.534 0.000 1.290 100 G CA -0.388 45.051 45.100 0.565 0.000 0.857 100 G HN 1.679 nan 8.290 nan 0.000 0.520 101 c N -1.104 117.740 118.600 0.408 0.000 3.090 101 c HA 0.921 5.488 4.570 -0.006 0.000 0.305 101 c C -1.437 172.803 174.090 0.251 0.000 1.292 101 c CA -1.180 55.371 56.329 0.370 0.000 1.482 101 c CB 1.719 44.437 42.510 0.347 0.000 1.897 101 c HN 0.750 nan 8.230 nan 0.000 0.469 102 D N 0.754 121.240 120.400 0.144 0.000 2.481 102 D HA 0.707 5.343 4.640 -0.006 0.000 0.244 102 D C -0.339 175.932 176.300 -0.049 0.000 1.057 102 D CA -0.089 53.949 54.000 0.064 0.000 0.848 102 D CB 2.152 42.998 40.800 0.076 0.000 1.388 102 D HN 0.972 nan 8.370 nan 0.000 0.475 103 V N -1.539 118.378 119.914 0.005 0.000 2.914 103 V HA 0.978 5.095 4.120 -0.006 0.000 0.314 103 V C 0.494 176.621 176.094 0.054 0.000 1.084 103 V CA -0.792 61.522 62.300 0.024 0.000 0.963 103 V CB 1.581 33.445 31.823 0.069 0.000 1.025 103 V HN 0.504 nan 8.190 nan 0.000 0.432 104 G N 0.898 109.745 108.800 0.079 0.000 2.525 104 G HA2 0.418 4.375 3.960 -0.006 0.000 0.287 104 G HA3 0.418 4.375 3.960 -0.006 0.000 0.287 104 G C 0.779 175.792 174.900 0.189 0.000 1.350 104 G CA 0.111 45.261 45.100 0.084 0.000 1.039 104 G HN 0.982 nan 8.290 nan 0.000 0.513 105 S N 0.111 115.892 115.700 0.135 0.000 2.419 105 S HA -0.146 4.320 4.470 -0.006 0.000 0.235 105 S C 1.678 176.388 174.600 0.183 0.000 1.019 105 S CA 1.822 60.122 58.200 0.167 0.000 0.982 105 S CB -0.256 62.984 63.200 0.068 0.000 0.789 105 S HN 0.760 nan 8.310 nan 0.000 0.490 106 D N -1.558 118.932 120.400 0.150 0.000 2.340 106 D HA -0.026 4.611 4.640 -0.006 0.000 0.220 106 D C -0.163 176.282 176.300 0.241 0.000 1.039 106 D CA -0.199 53.855 54.000 0.090 0.000 0.866 106 D CB -0.419 40.416 40.800 0.059 0.000 0.913 106 D HN 0.343 nan 8.370 nan 0.000 0.523 107 W N 0.918 122.250 121.300 0.052 0.000 3.456 107 W HA -0.249 4.407 4.660 -0.006 0.000 0.314 107 W C 0.095 176.645 176.519 0.051 0.000 1.192 107 W CA 0.028 57.406 57.345 0.055 0.000 0.654 107 W CB -2.344 27.130 29.460 0.024 0.000 2.251 107 W HN 0.316 nan 8.180 nan 0.000 1.360 108 R N 0.399 121.045 120.500 0.244 0.000 2.598 108 R HA 0.533 4.870 4.340 -0.006 0.000 0.279 108 R C 0.290 176.695 176.300 0.174 0.000 0.984 108 R CA -0.921 55.291 56.100 0.188 0.000 0.999 108 R CB 0.711 31.097 30.300 0.143 0.000 1.114 108 R HN -0.100 nan 8.270 nan 0.000 0.493 109 F N 3.191 123.175 119.950 0.056 0.000 2.623 109 F HA -0.083 4.441 4.527 -0.006 0.000 0.386 109 F C 0.271 176.094 175.800 0.038 0.000 1.068 109 F CA 0.252 58.277 58.000 0.040 0.000 1.265 109 F CB 0.677 39.689 39.000 0.020 0.000 1.026 109 F HN 0.642 nan 8.300 nan 0.000 0.568 110 L N 5.242 125.966 121.223 -0.831 0.000 2.586 110 L HA 0.441 4.777 4.340 -0.006 0.000 0.204 110 L C 0.066 176.374 176.870 -0.937 0.000 1.053 110 L CA 0.644 55.114 54.840 -0.617 0.000 0.856 110 L CB -0.133 41.760 42.059 -0.278 0.000 1.192 110 L HN 0.731 nan 8.230 nan 0.000 0.484 111 R N -1.493 118.308 120.500 -1.164 0.000 2.692 111 R HA 0.569 4.906 4.340 -0.006 0.000 0.269 111 R C -1.356 174.679 176.300 -0.442 0.000 1.030 111 R CA -0.262 55.375 56.100 -0.772 0.000 0.882 111 R CB 1.416 31.448 30.300 -0.447 0.000 1.250 111 R HN 0.151 nan 8.270 nan 0.000 0.465 112 G N 1.382 110.092 108.800 -0.150 0.000 2.519 112 G HA2 0.685 4.642 3.960 -0.006 0.000 0.307 112 G HA3 0.685 4.642 3.960 -0.006 0.000 0.307 112 G C -1.949 172.845 174.900 -0.177 0.000 1.266 112 G CA -0.345 44.837 45.100 0.137 0.000 0.970 112 G HN 0.348 nan 8.290 nan 0.000 0.481 113 Y N -0.372 120.101 120.300 0.288 0.000 2.588 113 Y HA 0.659 5.206 4.550 -0.005 0.000 0.343 113 Y C -0.387 175.769 175.900 0.425 0.000 1.065 113 Y CA -1.127 57.148 58.100 0.292 0.000 1.038 113 Y CB 2.718 41.315 38.460 0.229 0.000 1.297 113 Y HN 0.633 nan 8.280 nan 0.000 0.467 114 H N 1.794 121.170 119.070 0.511 0.000 3.288 114 H HA 0.294 4.847 4.556 -0.006 0.000 0.337 114 H C -1.842 173.829 175.328 0.572 0.000 1.363 114 H CA -0.489 55.887 56.048 0.547 0.000 1.641 114 H CB 0.817 30.868 29.762 0.481 0.000 2.077 114 H HN 0.936 nan 8.280 nan 0.000 0.522 115 Q N 3.076 123.219 119.800 0.572 0.000 2.348 115 Q HA 0.417 4.753 4.340 -0.006 0.000 0.271 115 Q C -1.388 174.967 176.000 0.591 0.000 1.067 115 Q CA -1.114 55.026 55.803 0.563 0.000 0.839 115 Q CB 3.310 32.281 28.738 0.387 0.000 1.354 115 Q HN 0.467 nan 8.270 nan 0.000 0.447 116 Y N -0.149 120.435 120.300 0.472 0.000 2.504 116 Y HA 0.660 5.207 4.550 -0.005 0.000 0.344 116 Y C -1.608 174.544 175.900 0.420 0.000 1.023 116 Y CA -0.598 57.782 58.100 0.466 0.000 1.020 116 Y CB 1.949 40.751 38.460 0.569 0.000 1.282 116 Y HN 0.747 nan 8.280 nan 0.000 0.454 117 A N 3.945 126.983 122.820 0.364 0.000 2.454 117 A HA 0.705 5.022 4.320 -0.006 0.000 0.302 117 A C -2.599 175.202 177.584 0.361 0.000 1.079 117 A CA -0.602 51.663 52.037 0.379 0.000 0.731 117 A CB 1.335 20.469 19.000 0.223 0.000 1.299 117 A HN 0.658 nan 8.150 nan 0.000 0.413 118 Y N 1.026 121.444 120.300 0.198 0.000 2.361 118 Y HA 0.444 4.990 4.550 -0.005 0.000 0.337 118 Y C -0.264 175.660 175.900 0.041 0.000 0.965 118 Y CA -1.026 57.120 58.100 0.077 0.000 1.091 118 Y CB 1.283 39.728 38.460 -0.025 0.000 1.182 118 Y HN 0.886 nan 8.280 nan 0.000 0.450 119 D N 4.522 124.683 120.400 -0.397 0.000 2.708 119 D HA -0.187 4.450 4.640 -0.006 0.000 0.236 119 D C 1.169 177.391 176.300 -0.130 0.000 1.146 119 D CA 2.038 55.830 54.000 -0.347 0.000 0.662 119 D CB -1.111 39.369 40.800 -0.533 0.000 1.059 119 D HN 1.286 nan 8.370 nan 0.000 0.428 120 G N -0.469 108.308 108.800 -0.038 0.000 2.176 120 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.253 120 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.253 120 G C 0.223 175.153 174.900 0.051 0.000 0.979 120 G CA 0.882 45.986 45.100 0.006 0.000 0.641 120 G HN 0.734 nan 8.290 nan 0.000 0.530 121 K N 0.232 120.684 120.400 0.087 0.000 2.385 121 K HA 0.624 4.940 4.320 -0.006 0.000 0.248 121 K C -1.185 175.547 176.600 0.219 0.000 0.955 121 K CA -1.103 55.262 56.287 0.131 0.000 0.816 121 K CB 1.850 34.416 32.500 0.110 0.000 1.250 121 K HN -0.100 nan 8.250 nan 0.000 0.434 122 D N 1.350 121.878 120.400 0.212 0.000 2.571 122 D HA -0.088 4.548 4.640 -0.006 0.000 0.231 122 D C -0.151 176.356 176.300 0.346 0.000 1.133 122 D CA 0.566 54.725 54.000 0.266 0.000 0.862 122 D CB 0.307 41.229 40.800 0.203 0.000 1.179 122 D HN 0.604 nan 8.370 nan 0.000 0.474 123 Y N 2.264 122.730 120.300 0.277 0.000 2.697 123 Y HA 0.310 4.856 4.550 -0.006 0.000 0.268 123 Y C -0.181 175.820 175.900 0.168 0.000 1.092 123 Y CA -0.045 58.211 58.100 0.260 0.000 1.304 123 Y CB 0.601 39.287 38.460 0.378 0.000 1.446 123 Y HN 0.358 nan 8.280 nan 0.000 0.491 124 I N 0.712 121.403 120.570 0.203 0.000 2.775 124 I HA 0.708 4.874 4.170 -0.006 0.000 0.295 124 I C -1.768 174.599 176.117 0.417 0.000 1.287 124 I CA -0.887 60.467 61.300 0.089 0.000 1.029 124 I CB 1.845 39.681 38.000 -0.274 0.000 1.282 124 I HN 0.234 nan 8.210 nan 0.000 0.426 125 A N 5.891 128.996 122.820 0.475 0.000 2.515 125 A HA 0.744 5.060 4.320 -0.006 0.000 0.298 125 A C -1.927 176.007 177.584 0.584 0.000 1.059 125 A CA -0.602 51.775 52.037 0.568 0.000 0.698 125 A CB 1.353 20.587 19.000 0.390 0.000 1.289 125 A HN 0.839 nan 8.150 nan 0.000 0.404 126 L N 1.612 123.118 121.223 0.471 0.000 2.367 126 L HA 0.370 4.707 4.340 -0.006 0.000 0.275 126 L C 0.424 177.289 176.870 -0.009 0.000 1.129 126 L CA 0.335 55.131 54.840 -0.074 0.000 0.839 126 L CB 0.260 42.203 42.059 -0.194 0.000 1.133 126 L HN 0.699 nan 8.230 nan 0.000 0.453 127 K N 3.626 123.956 120.400 -0.117 0.000 2.180 127 K HA 0.094 4.410 4.320 -0.006 0.000 0.251 127 K C 0.970 177.526 176.600 -0.073 0.000 1.014 127 K CA -0.258 56.000 56.287 -0.047 0.000 0.913 127 K CB 0.544 33.011 32.500 -0.055 0.000 1.008 127 K HN 0.654 nan 8.250 nan 0.000 0.490 128 E N 1.209 121.381 120.200 -0.048 0.000 2.171 128 E HA -0.238 4.108 4.350 -0.006 0.000 0.197 128 E C 1.056 177.621 176.600 -0.058 0.000 0.997 128 E CA 1.697 58.054 56.400 -0.072 0.000 0.810 128 E CB -0.103 29.566 29.700 -0.051 0.000 0.738 128 E HN 0.596 nan 8.360 nan 0.000 0.467 129 D N 0.785 121.152 120.400 -0.055 0.000 2.378 129 D HA -0.132 4.504 4.640 -0.006 0.000 0.227 129 D C 0.889 177.147 176.300 -0.071 0.000 1.012 129 D CA 0.254 54.226 54.000 -0.046 0.000 0.905 129 D CB -0.427 40.346 40.800 -0.044 0.000 0.895 129 D HN 0.211 nan 8.370 nan 0.000 0.532 130 L N -1.691 119.465 121.223 -0.112 0.000 4.179 130 L HA -0.322 4.015 4.340 -0.006 0.000 0.418 130 L C 1.111 177.859 176.870 -0.205 0.000 1.168 130 L CA 0.698 55.444 54.840 -0.156 0.000 0.972 130 L CB -1.581 40.431 42.059 -0.079 0.000 2.005 130 L HN 0.220 nan 8.230 nan 0.000 0.935 131 R N -1.065 119.308 120.500 -0.212 0.000 2.435 131 R HA 0.207 4.543 4.340 -0.006 0.000 0.221 131 R C 0.730 176.887 176.300 -0.239 0.000 0.885 131 R CA 0.787 56.779 56.100 -0.180 0.000 1.018 131 R CB 0.950 31.196 30.300 -0.091 0.000 1.259 131 R HN 0.477 nan 8.270 nan 0.000 0.597 132 S N -0.983 114.524 115.700 -0.321 0.000 2.661 132 S HA 0.579 5.045 4.470 -0.006 0.000 0.285 132 S C -1.347 172.986 174.600 -0.446 0.000 1.138 132 S CA -0.994 57.034 58.200 -0.286 0.000 0.855 132 S CB 1.352 64.508 63.200 -0.074 0.000 1.136 132 S HN 0.172 nan 8.310 nan 0.000 0.484 133 W N 0.094 121.428 121.300 0.057 0.000 2.706 133 W HA 0.629 5.285 4.660 -0.006 0.000 0.346 133 W C -0.474 176.064 176.519 0.032 0.000 1.071 133 W CA -0.598 56.787 57.345 0.066 0.000 1.206 133 W CB 1.900 31.401 29.460 0.069 0.000 1.413 133 W HN 0.551 nan 8.180 nan 0.000 0.542 134 T N 2.387 117.123 114.554 0.304 0.000 2.809 134 T HA 0.604 4.950 4.350 -0.006 0.000 0.296 134 T C -0.364 174.402 174.700 0.110 0.000 1.015 134 T CA -0.449 61.750 62.100 0.165 0.000 0.954 134 T CB 0.589 69.543 68.868 0.143 0.000 0.950 134 T HN 0.487 nan 8.240 nan 0.000 0.450 135 A N 2.272 125.101 122.820 0.014 0.000 2.274 135 A HA 0.744 5.061 4.320 -0.006 0.000 0.309 135 A C 1.366 178.903 177.584 -0.079 0.000 1.226 135 A CA -0.549 51.416 52.037 -0.120 0.000 0.853 135 A CB 0.484 19.365 19.000 -0.199 0.000 1.146 135 A HN 0.942 nan 8.150 nan 0.000 0.518 136 A N 2.240 125.009 122.820 -0.085 0.000 1.968 136 A HA 0.246 4.562 4.320 -0.006 0.000 0.217 136 A C 0.777 178.368 177.584 0.011 0.000 1.169 136 A CA 1.815 53.856 52.037 0.006 0.000 0.638 136 A CB -0.336 18.712 19.000 0.080 0.000 0.812 136 A HN 0.946 nan 8.150 nan 0.000 0.446 137 D N -4.398 115.981 120.400 -0.035 0.000 2.759 137 D HA 0.362 4.999 4.640 -0.006 0.000 0.321 137 D C 0.365 176.615 176.300 -0.084 0.000 1.267 137 D CA -0.531 53.467 54.000 -0.003 0.000 0.933 137 D CB -0.279 40.588 40.800 0.111 0.000 1.431 137 D HN -0.126 nan 8.370 nan 0.000 0.504 138 M N 0.629 120.187 119.600 -0.071 0.000 2.080 138 M HA 0.063 4.540 4.480 -0.006 0.000 0.260 138 M C 2.222 178.382 176.300 -0.233 0.000 1.068 138 M CA 2.708 57.928 55.300 -0.134 0.000 1.109 138 M CB -1.288 31.249 32.600 -0.104 0.000 1.342 138 M HN 0.593 nan 8.290 nan 0.000 0.405 139 A N 0.260 122.922 122.820 -0.263 0.000 1.908 139 A HA -0.028 4.288 4.320 -0.006 0.000 0.218 139 A C 2.448 179.763 177.584 -0.448 0.000 1.181 139 A CA 2.254 54.032 52.037 -0.432 0.000 0.627 139 A CB -1.324 17.280 19.000 -0.660 0.000 0.818 139 A HN 0.538 nan 8.150 nan 0.000 0.445 140 A N -0.887 121.687 122.820 -0.410 0.000 2.125 140 A HA -0.152 4.165 4.320 -0.006 0.000 0.219 140 A C 1.988 179.233 177.584 -0.565 0.000 1.156 140 A CA 1.352 52.920 52.037 -0.782 0.000 0.671 140 A CB -0.493 17.882 19.000 -1.043 0.000 0.794 140 A HN 0.701 nan 8.150 nan 0.000 0.459 141 Q N -1.009 118.550 119.800 -0.401 0.000 2.224 141 Q HA -0.112 4.224 4.340 -0.006 0.000 0.203 141 Q C 1.879 177.685 176.000 -0.324 0.000 0.970 141 Q CA 1.674 57.294 55.803 -0.305 0.000 0.865 141 Q CB -0.340 28.264 28.738 -0.224 0.000 0.922 141 Q HN 0.649 nan 8.270 nan 0.000 0.445 142 T N 0.454 114.744 114.554 -0.440 0.000 2.777 142 T HA -0.102 4.245 4.350 -0.006 0.000 0.266 142 T C 1.936 176.405 174.700 -0.385 0.000 1.040 142 T CA 1.619 63.466 62.100 -0.422 0.000 1.141 142 T CB -0.213 68.246 68.868 -0.682 0.000 0.868 142 T HN 0.307 nan 8.240 nan 0.000 0.444 143 T N 1.598 115.829 114.554 -0.539 0.000 2.777 143 T HA -0.063 4.283 4.350 -0.006 0.000 0.266 143 T C 1.966 176.169 174.700 -0.830 0.000 1.040 143 T CA 1.207 62.877 62.100 -0.717 0.000 1.141 143 T CB -0.153 68.213 68.868 -0.838 0.000 0.868 143 T HN 0.380 nan 8.240 nan 0.000 0.444 144 K N 0.379 120.400 120.400 -0.632 0.000 2.032 144 K HA -0.232 4.085 4.320 -0.006 0.000 0.209 144 K C 2.321 178.781 176.600 -0.234 0.000 1.048 144 K CA 1.521 57.540 56.287 -0.447 0.000 0.927 144 K CB -0.300 32.054 32.500 -0.244 0.000 0.712 144 K HN 0.486 nan 8.250 nan 0.000 0.441 145 H N 0.683 119.603 119.070 -0.250 0.000 2.352 145 H HA -0.156 4.397 4.556 -0.006 0.000 0.299 145 H C 2.054 177.307 175.328 -0.126 0.000 1.097 145 H CA 2.117 58.072 56.048 -0.156 0.000 1.311 145 H CB 0.145 29.814 29.762 -0.156 0.000 1.377 145 H HN 0.184 nan 8.280 nan 0.000 0.504 146 K N -0.206 120.078 120.400 -0.192 0.000 2.026 146 K HA -0.167 4.150 4.320 -0.006 0.000 0.208 146 K C 2.146 178.741 176.600 -0.009 0.000 1.048 146 K CA 1.636 57.842 56.287 -0.134 0.000 0.929 146 K CB -0.152 32.310 32.500 -0.063 0.000 0.713 146 K HN 0.259 nan 8.250 nan 0.000 0.439 147 W N 1.598 122.692 121.300 -0.343 0.000 2.467 147 W HA -0.010 4.646 4.660 -0.006 0.000 0.275 147 W C 1.708 178.098 176.519 -0.214 0.000 1.239 147 W CA 0.533 57.662 57.345 -0.360 0.000 1.266 147 W CB -0.416 28.611 29.460 -0.720 0.000 1.112 147 W HN 0.254 nan 8.180 nan 0.000 0.576 148 E N -0.115 120.089 120.200 0.006 0.000 2.072 148 E HA -0.075 4.272 4.350 -0.006 0.000 0.190 148 E C 2.330 178.778 176.600 -0.252 0.000 0.982 148 E CA 1.217 57.607 56.400 -0.015 0.000 0.803 148 E CB -0.398 29.303 29.700 0.001 0.000 0.755 148 E HN 0.094 nan 8.360 nan 0.000 0.453 149 A N 1.299 123.929 122.820 -0.316 0.000 1.969 149 A HA -0.013 4.304 4.320 -0.006 0.000 0.218 149 A C 2.185 179.544 177.584 -0.374 0.000 1.169 149 A CA 1.473 53.286 52.037 -0.373 0.000 0.635 149 A CB -0.247 18.526 19.000 -0.379 0.000 0.810 149 A HN 0.244 nan 8.150 nan 0.000 0.445 150 A N -1.831 120.841 122.820 -0.246 0.000 2.379 150 A HA 0.306 4.622 4.320 -0.006 0.000 0.236 150 A C 0.493 178.044 177.584 -0.055 0.000 1.272 150 A CA 0.146 52.106 52.037 -0.128 0.000 0.886 150 A CB -0.555 18.397 19.000 -0.080 0.000 0.962 150 A HN 0.565 nan 8.150 nan 0.000 0.504 151 H N -1.380 117.692 119.070 0.004 0.000 2.655 151 H HA -0.148 4.404 4.556 -0.006 0.000 0.313 151 H C 1.302 176.639 175.328 0.015 0.000 1.141 151 H CA 0.628 56.690 56.048 0.023 0.000 1.138 151 H CB -2.079 27.680 29.762 -0.004 0.000 1.446 151 H HN 0.303 nan 8.280 nan 0.000 0.415 152 V N 0.090 120.047 119.914 0.071 0.000 2.287 152 V HA -0.318 3.799 4.120 -0.006 0.000 0.248 152 V C 2.696 178.849 176.094 0.098 0.000 1.053 152 V CA 2.266 64.553 62.300 -0.021 0.000 1.027 152 V CB -0.733 30.925 31.823 -0.275 0.000 0.646 152 V HN 0.721 nan 8.190 nan 0.000 0.447 153 A N 0.007 122.991 122.820 0.272 0.000 1.883 153 A HA -0.294 4.022 4.320 -0.006 0.000 0.217 153 A C 2.116 179.698 177.584 -0.004 0.000 1.186 153 A CA 2.248 54.323 52.037 0.064 0.000 0.624 153 A CB -0.578 18.357 19.000 -0.108 0.000 0.822 153 A HN 0.607 nan 8.150 nan 0.000 0.444 154 E N -0.141 120.081 120.200 0.037 0.000 2.085 154 E HA -0.193 4.154 4.350 -0.006 0.000 0.194 154 E C 2.309 178.904 176.600 -0.009 0.000 0.994 154 E CA 1.508 57.912 56.400 0.007 0.000 0.801 154 E CB -0.166 29.550 29.700 0.027 0.000 0.743 154 E HN 0.595 nan 8.360 nan 0.000 0.453 155 Q N -0.114 119.685 119.800 -0.003 0.000 2.119 155 Q HA -0.088 4.248 4.340 -0.006 0.000 0.201 155 Q C 2.316 178.304 176.000 -0.020 0.000 0.972 155 Q CA 0.724 56.514 55.803 -0.022 0.000 0.847 155 Q CB -0.244 28.468 28.738 -0.043 0.000 0.903 155 Q HN 0.263 nan 8.270 nan 0.000 0.433 156 L N 1.006 122.213 121.223 -0.028 0.000 2.072 156 L HA -0.061 4.276 4.340 -0.006 0.000 0.205 156 L C 2.484 179.385 176.870 0.052 0.000 1.079 156 L CA 1.584 56.421 54.840 -0.004 0.000 0.752 156 L CB -0.481 41.556 42.059 -0.037 0.000 0.906 156 L HN 0.033 nan 8.230 nan 0.000 0.436 157 R N -0.349 120.147 120.500 -0.007 0.000 2.117 157 R HA -0.209 4.128 4.340 -0.006 0.000 0.243 157 R C 2.116 178.383 176.300 -0.055 0.000 1.143 157 R CA 1.496 57.571 56.100 -0.042 0.000 0.968 157 R CB -0.385 29.867 30.300 -0.080 0.000 0.863 157 R HN 0.529 nan 8.270 nan 0.000 0.444 158 A N -0.008 122.798 122.820 -0.022 0.000 1.902 158 A HA -0.232 4.084 4.320 -0.006 0.000 0.217 158 A C 1.991 179.588 177.584 0.023 0.000 1.181 158 A CA 1.450 53.475 52.037 -0.020 0.000 0.623 158 A CB -0.828 18.173 19.000 0.002 0.000 0.818 158 A HN 0.656 nan 8.150 nan 0.000 0.443 159 Y N 0.482 120.763 120.300 -0.032 0.000 2.163 159 Y HA -0.104 4.443 4.550 -0.006 0.000 0.288 159 Y C 1.922 177.852 175.900 0.051 0.000 1.136 159 Y CA 1.755 59.863 58.100 0.013 0.000 1.147 159 Y CB -0.337 38.117 38.460 -0.009 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.176 121.412 121.223 0.022 0.000 2.012 160 L HA -0.216 4.121 4.340 -0.006 0.000 0.210 160 L C 2.239 179.033 176.870 -0.127 0.000 1.073 160 L CA 2.013 56.854 54.840 0.002 0.000 0.748 160 L CB -0.558 41.605 42.059 0.174 0.000 0.891 160 L HN 0.295 nan 8.230 nan 0.000 0.431 161 E N -0.588 119.399 120.200 -0.355 0.000 2.299 161 E HA -0.023 4.324 4.350 -0.006 0.000 0.193 161 E C 1.817 178.246 176.600 -0.285 0.000 0.998 161 E CA 0.619 56.621 56.400 -0.662 0.000 0.851 161 E CB 0.122 29.351 29.700 -0.785 0.000 0.795 161 E HN 0.553 nan 8.360 nan 0.000 0.492 162 G N 0.685 109.380 108.800 -0.175 0.000 2.534 162 G HA2 -0.090 3.867 3.960 -0.006 0.000 0.224 162 G HA3 -0.090 3.867 3.960 -0.006 0.000 0.224 162 G C 1.448 176.318 174.900 -0.050 0.000 1.822 162 G CA 0.437 45.485 45.100 -0.086 0.000 0.805 162 G HN 0.038 nan 8.290 nan 0.000 0.649 163 T N 0.696 115.234 114.554 -0.026 0.000 2.624 163 T HA -0.288 4.058 4.350 -0.006 0.000 0.268 163 T C 2.306 177.030 174.700 0.040 0.000 1.041 163 T CA 1.669 63.824 62.100 0.091 0.000 1.159 163 T CB -0.823 68.158 68.868 0.188 0.000 0.863 163 T HN 0.368 nan 8.240 nan 0.000 0.434 164 c N 1.900 120.281 118.600 -0.365 0.000 2.393 164 c HA -0.112 4.454 4.570 -0.006 0.000 0.276 164 c C 2.964 177.077 174.090 0.040 0.000 1.215 164 c CA 1.382 57.577 56.329 -0.223 0.000 1.743 164 c CB -1.380 40.923 42.510 -0.344 0.000 2.044 164 c HN 0.562 nan 8.230 nan 0.000 0.464 165 V N -0.201 119.735 119.914 0.036 0.000 2.427 165 V HA -0.147 3.969 4.120 -0.006 0.000 0.248 165 V C 2.159 178.251 176.094 -0.004 0.000 1.051 165 V CA 2.427 64.766 62.300 0.065 0.000 1.048 165 V CB -1.181 30.724 31.823 0.138 0.000 0.666 165 V HN 0.655 nan 8.190 nan 0.000 0.456 166 E N -0.312 119.877 120.200 -0.019 0.000 2.077 166 E HA -0.182 4.164 4.350 -0.006 0.000 0.193 166 E C 1.861 178.299 176.600 -0.270 0.000 0.989 166 E CA 1.836 58.161 56.400 -0.124 0.000 0.800 166 E CB -0.293 29.328 29.700 -0.132 0.000 0.746 166 E HN 0.773 nan 8.360 nan 0.000 0.452 167 W N 0.749 121.922 121.300 -0.211 0.000 2.436 167 W HA -0.047 4.610 4.660 -0.006 0.000 0.284 167 W C 2.116 178.216 176.519 -0.699 0.000 1.225 167 W CA 0.138 57.208 57.345 -0.458 0.000 1.271 167 W CB -0.289 28.973 29.460 -0.329 0.000 1.114 167 W HN 0.114 nan 8.180 nan 0.000 0.559 168 L N 1.156 122.286 121.223 -0.155 0.000 2.046 168 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 168 L C 2.260 178.920 176.870 -0.350 0.000 1.077 168 L CA 1.905 56.656 54.840 -0.148 0.000 0.747 168 L CB -0.850 41.174 42.059 -0.057 0.000 0.896 168 L HN -0.081 nan 8.230 nan 0.000 0.432 169 R N -0.681 119.609 120.500 -0.351 0.000 2.083 169 R HA -0.185 4.151 4.340 -0.006 0.000 0.237 169 R C 2.478 178.579 176.300 -0.332 0.000 1.137 169 R CA 1.761 57.615 56.100 -0.410 0.000 0.951 169 R CB -0.525 29.705 30.300 -0.117 0.000 0.851 169 R HN 0.398 nan 8.270 nan 0.000 0.434 170 R N 0.085 120.382 120.500 -0.338 0.000 2.091 170 R HA -0.191 4.146 4.340 -0.006 0.000 0.238 170 R C 1.758 177.956 176.300 -0.170 0.000 1.136 170 R CA 1.616 57.539 56.100 -0.294 0.000 0.959 170 R CB -0.214 29.793 30.300 -0.489 0.000 0.856 170 R HN 0.209 nan 8.270 nan 0.000 0.437 171 Y N 0.901 121.085 120.300 -0.193 0.000 2.200 171 Y HA -0.131 4.416 4.550 -0.005 0.000 0.290 171 Y C 2.209 177.766 175.900 -0.572 0.000 1.137 171 Y CA 0.788 58.703 58.100 -0.308 0.000 1.163 171 Y CB -0.725 37.541 38.460 -0.324 0.000 0.988 171 Y HN 0.033 nan 8.280 nan 0.000 0.518 172 L N -0.171 120.786 121.223 -0.443 0.000 2.079 172 L HA -0.241 4.096 4.340 -0.006 0.000 0.210 172 L C 2.186 178.885 176.870 -0.285 0.000 1.081 172 L CA 1.620 56.116 54.840 -0.573 0.000 0.752 172 L CB -0.474 40.948 42.059 -1.062 0.000 0.896 172 L HN 0.296 nan 8.230 nan 0.000 0.433 173 E N -0.027 120.094 120.200 -0.132 0.000 2.028 173 E HA -0.159 4.187 4.350 -0.006 0.000 0.190 173 E C 1.862 178.442 176.600 -0.034 0.000 0.984 173 E CA 1.206 57.623 56.400 0.028 0.000 0.800 173 E CB -0.203 29.546 29.700 0.082 0.000 0.758 173 E HN 0.554 nan 8.360 nan 0.000 0.448 174 N N 0.174 118.850 118.700 -0.039 0.000 2.205 174 N HA -0.104 4.633 4.740 -0.006 0.000 0.186 174 N C 1.389 176.887 175.510 -0.020 0.000 1.015 174 N CA 0.798 53.863 53.050 0.025 0.000 0.862 174 N CB 0.001 38.569 38.487 0.135 0.000 0.986 174 N HN 0.083 nan 8.380 nan 0.000 0.429 175 G N 0.298 108.925 108.800 -0.288 0.000 3.707 175 G HA2 0.098 4.055 3.960 -0.006 0.000 0.286 175 G HA3 0.098 4.055 3.960 -0.006 0.000 0.286 175 G C 0.814 175.482 174.900 -0.387 0.000 1.112 175 G CA -0.363 44.409 45.100 -0.547 0.000 0.861 175 G HN 0.100 nan 8.290 nan 0.000 0.534 176 K N 0.672 120.962 120.400 -0.183 0.000 2.030 176 K HA -0.248 4.069 4.320 -0.006 0.000 0.222 176 K C 2.187 178.751 176.600 -0.059 0.000 1.056 176 K CA 2.135 58.372 56.287 -0.084 0.000 0.957 176 K CB -0.044 32.450 32.500 -0.009 0.000 0.727 176 K HN 0.261 nan 8.250 nan 0.000 0.452 177 E N -0.198 119.984 120.200 -0.029 0.000 2.187 177 E HA -0.180 4.166 4.350 -0.006 0.000 0.199 177 E C 1.901 178.492 176.600 -0.015 0.000 1.004 177 E CA 1.904 58.303 56.400 -0.002 0.000 0.813 177 E CB -0.201 29.511 29.700 0.019 0.000 0.736 177 E HN 0.336 nan 8.360 nan 0.000 0.468 178 T N -0.104 114.416 114.554 -0.057 0.000 2.904 178 T HA 0.126 4.472 4.350 -0.006 0.000 0.243 178 T C 1.842 176.474 174.700 -0.113 0.000 1.024 178 T CA 0.433 62.493 62.100 -0.067 0.000 1.158 178 T CB -0.130 68.752 68.868 0.024 0.000 0.867 178 T HN 0.012 nan 8.240 nan 0.000 0.429 179 L N 0.789 121.900 121.223 -0.187 0.000 2.072 179 L HA 0.058 4.395 4.340 -0.006 0.000 0.205 179 L C 1.580 178.491 176.870 0.069 0.000 1.079 179 L CA 1.107 55.887 54.840 -0.100 0.000 0.752 179 L CB -0.473 41.375 42.059 -0.352 0.000 0.906 179 L HN 0.227 nan 8.230 nan 0.000 0.436 180 Q N 1.429 121.247 119.800 0.031 0.000 2.894 180 Q HA 0.149 4.485 4.340 -0.006 0.000 0.358 180 Q C -0.260 175.834 176.000 0.155 0.000 1.155 180 Q CA -0.145 55.745 55.803 0.146 0.000 0.960 180 Q CB 0.115 28.930 28.738 0.128 0.000 1.428 180 Q HN 0.407 nan 8.270 nan 0.000 0.437 181 R N -1.169 119.450 120.500 0.198 0.000 2.837 181 R HA 0.675 5.011 4.340 -0.006 0.000 0.271 181 R C -1.004 175.482 176.300 0.309 0.000 0.993 181 R CA -0.649 55.566 56.100 0.192 0.000 0.931 181 R CB 1.541 31.910 30.300 0.114 0.000 1.206 181 R HN 0.032 nan 8.270 nan 0.000 0.474 182 T N -0.932 113.786 114.554 0.275 0.000 2.928 182 T HA 0.365 4.711 4.350 -0.006 0.000 0.296 182 T C -1.282 173.607 174.700 0.315 0.000 1.000 182 T CA -0.980 61.327 62.100 0.346 0.000 0.989 182 T CB 1.585 70.607 68.868 0.257 0.000 1.005 182 T HN 0.516 nan 8.240 nan 0.000 0.442 183 D N 2.729 123.362 120.400 0.389 0.000 2.392 183 D HA 0.527 5.164 4.640 -0.006 0.000 0.228 183 D C 0.343 176.778 176.300 0.226 0.000 1.074 183 D CA -0.212 53.950 54.000 0.270 0.000 0.838 183 D CB 1.617 42.570 40.800 0.254 0.000 1.067 183 D HN 0.938 nan 8.370 nan 0.000 0.511 184 A N 4.319 127.235 122.820 0.159 0.000 2.498 184 A HA 0.356 4.673 4.320 -0.006 0.000 0.239 184 A C -2.024 175.573 177.584 0.021 0.000 1.068 184 A CA -0.829 51.250 52.037 0.070 0.000 0.766 184 A CB -0.125 18.934 19.000 0.098 0.000 1.003 184 A HN 0.324 nan 8.150 nan 0.000 0.497 185 P HA 0.155 nan 4.420 nan 0.000 0.271 185 P C -0.955 176.400 177.300 0.092 0.000 1.216 185 P CA 0.002 63.127 63.100 0.041 0.000 0.776 185 P CB 0.576 32.181 31.700 -0.158 0.000 0.881 186 K N 1.781 122.277 120.400 0.159 0.000 2.248 186 K HA 0.359 4.675 4.320 -0.006 0.000 0.281 186 K C 0.592 177.312 176.600 0.200 0.000 1.054 186 K CA -0.338 56.035 56.287 0.143 0.000 0.903 186 K CB 0.707 33.284 32.500 0.129 0.000 1.077 186 K HN 0.504 nan 8.250 nan 0.000 0.474 187 T N 0.505 115.162 114.554 0.173 0.000 2.918 187 T HA 0.602 4.948 4.350 -0.006 0.000 0.286 187 T C -0.549 174.323 174.700 0.286 0.000 1.026 187 T CA -0.856 61.369 62.100 0.207 0.000 1.031 187 T CB 1.200 70.128 68.868 0.099 0.000 1.046 187 T HN 0.895 nan 8.240 nan 0.000 0.479 188 H N -0.079 119.099 119.070 0.179 0.000 2.950 188 H HA 0.628 5.179 4.556 -0.008 0.000 0.307 188 H C -1.643 173.860 175.328 0.291 0.000 1.403 188 H CA -1.237 54.918 56.048 0.178 0.000 1.145 188 H CB 1.405 31.239 29.762 0.120 0.000 1.844 188 H HN 0.847 nan 8.280 nan 0.000 0.515 189 M N 2.236 122.011 119.600 0.293 0.000 2.464 189 M HA 0.510 4.987 4.480 -0.006 0.000 0.308 189 M C -1.251 175.314 176.300 0.442 0.000 1.127 189 M CA -0.509 54.986 55.300 0.325 0.000 0.913 189 M CB 2.359 35.214 32.600 0.424 0.000 1.689 189 M HN 1.008 nan 8.290 nan 0.000 0.445 190 T N -0.221 114.488 114.554 0.259 0.000 2.912 190 T HA 0.537 4.884 4.350 -0.006 0.000 0.288 190 T C -1.226 173.188 174.700 -0.476 0.000 1.030 190 T CA -0.617 61.517 62.100 0.057 0.000 1.020 190 T CB 1.495 70.450 68.868 0.145 0.000 1.056 190 T HN 0.831 nan 8.240 nan 0.000 0.480 191 H N 0.757 119.282 119.070 -0.909 0.000 2.529 191 H HA 0.530 5.082 4.556 -0.007 0.000 0.348 191 H C -1.073 173.679 175.328 -0.961 0.000 1.079 191 H CA -0.700 54.678 56.048 -1.115 0.000 1.198 191 H CB 0.895 29.774 29.762 -1.472 0.000 1.521 191 H HN 0.721 nan 8.280 nan 0.000 0.514 192 H N 3.399 122.081 119.070 -0.647 0.000 3.013 192 H HA 0.359 4.914 4.556 -0.001 0.000 0.326 192 H C -0.526 174.539 175.328 -0.438 0.000 0.973 192 H CA -0.567 55.259 56.048 -0.370 0.000 1.369 192 H CB 1.106 30.712 29.762 -0.259 0.000 1.598 192 H HN 0.821 nan 8.280 nan 0.000 0.518 193 A N 2.948 125.674 122.820 -0.157 0.000 2.511 193 A HA 0.296 4.612 4.320 -0.006 0.000 0.242 193 A C 0.797 178.314 177.584 -0.110 0.000 1.069 193 A CA -0.053 51.909 52.037 -0.126 0.000 0.763 193 A CB 0.308 19.307 19.000 -0.002 0.000 1.001 193 A HN 0.497 nan 8.150 nan 0.000 0.498 194 V N 2.353 122.184 119.914 -0.139 0.000 3.064 194 V HA 0.014 4.130 4.120 -0.006 0.000 0.215 194 V C 2.039 178.090 176.094 -0.071 0.000 1.167 194 V CA 1.432 63.661 62.300 -0.118 0.000 1.286 194 V CB -0.866 30.858 31.823 -0.165 0.000 1.103 194 V HN 0.888 nan 8.190 nan 0.000 0.510 195 S N 1.144 116.798 115.700 -0.077 0.000 2.327 195 S HA -0.010 4.456 4.470 -0.006 0.000 0.157 195 S C 1.154 175.788 174.600 0.056 0.000 1.227 195 S CA 0.857 59.063 58.200 0.011 0.000 1.907 195 S CB -0.248 62.993 63.200 0.068 0.000 0.563 195 S HN 0.850 nan 8.310 nan 0.000 0.377 196 D N -0.608 119.892 120.400 0.167 0.000 2.401 196 D HA -0.021 4.616 4.640 -0.006 0.000 0.269 196 D C 0.597 177.008 176.300 0.185 0.000 1.117 196 D CA 0.231 54.316 54.000 0.142 0.000 0.829 196 D CB -0.299 40.571 40.800 0.117 0.000 1.350 196 D HN 0.664 nan 8.370 nan 0.000 0.529 197 H N -0.155 118.906 119.070 -0.015 0.000 2.923 197 H HA 0.494 5.046 4.556 -0.006 0.000 0.268 197 H C -0.455 174.856 175.328 -0.028 0.000 1.148 197 H CA -0.255 55.786 56.048 -0.011 0.000 1.146 197 H CB 0.647 30.405 29.762 -0.007 0.000 1.607 197 H HN 0.050 nan 8.280 nan 0.000 0.566 198 E N 0.569 120.560 120.200 -0.349 0.000 2.367 198 E HA 0.762 5.108 4.350 -0.006 0.000 0.273 198 E C -1.218 175.224 176.600 -0.263 0.000 0.903 198 E CA -1.170 55.011 56.400 -0.365 0.000 0.764 198 E CB 2.890 32.300 29.700 -0.485 0.000 1.252 198 E HN 0.356 nan 8.360 nan 0.000 0.446 199 A N 1.139 123.768 122.820 -0.317 0.000 2.539 199 A HA 0.675 4.992 4.320 -0.006 0.000 0.296 199 A C -0.931 176.350 177.584 -0.504 0.000 1.073 199 A CA -0.642 51.133 52.037 -0.437 0.000 0.700 199 A CB 1.991 20.658 19.000 -0.555 0.000 1.296 199 A HN 0.412 nan 8.150 nan 0.000 0.405 200 T N 1.976 116.209 114.554 -0.536 0.000 2.771 200 T HA 0.567 4.913 4.350 -0.006 0.000 0.281 200 T C -0.485 173.864 174.700 -0.584 0.000 0.982 200 T CA -0.067 61.754 62.100 -0.465 0.000 0.978 200 T CB 0.337 69.044 68.868 -0.268 0.000 0.930 200 T HN 0.419 nan 8.240 nan 0.000 0.447 201 L N 3.613 124.485 121.223 -0.585 0.000 2.296 201 L HA 0.607 4.944 4.340 -0.006 0.000 0.286 201 L C 0.281 176.990 176.870 -0.269 0.000 1.023 201 L CA -0.781 53.762 54.840 -0.496 0.000 0.812 201 L CB 1.548 43.241 42.059 -0.610 0.000 1.223 201 L HN 0.409 nan 8.230 nan 0.000 0.421 202 R N 2.763 123.223 120.500 -0.066 0.000 2.439 202 R HA 0.412 4.748 4.340 -0.006 0.000 0.310 202 R C -1.279 175.112 176.300 0.152 0.000 0.955 202 R CA -0.432 55.663 56.100 -0.010 0.000 0.853 202 R CB 1.647 31.776 30.300 -0.286 0.000 1.171 202 R HN 0.693 nan 8.270 nan 0.000 0.449 203 c N 6.304 125.067 118.600 0.272 0.000 2.347 203 c HA 0.539 5.105 4.570 -0.006 0.000 0.353 203 c C -0.943 173.141 174.090 -0.010 0.000 1.273 203 c CA -0.537 55.857 56.329 0.107 0.000 1.861 203 c CB -0.519 41.924 42.510 -0.113 0.000 2.420 203 c HN 0.879 nan 8.230 nan 0.000 0.542 204 W N 4.055 125.308 121.300 -0.079 0.000 2.606 204 W HA 0.626 5.282 4.660 -0.007 0.000 0.332 204 W C -0.143 176.416 176.519 0.066 0.000 1.052 204 W CA -0.432 56.910 57.345 -0.006 0.000 1.223 204 W CB 1.556 30.877 29.460 -0.233 0.000 1.383 204 W HN 0.892 nan 8.180 nan 0.000 0.524 205 A N 4.400 127.490 122.820 0.451 0.000 2.332 205 A HA 0.869 5.185 4.320 -0.006 0.000 0.300 205 A C -1.405 176.540 177.584 0.601 0.000 1.153 205 A CA -0.530 51.719 52.037 0.353 0.000 0.764 205 A CB 0.551 19.602 19.000 0.085 0.000 1.174 205 A HN 0.684 nan 8.150 nan 0.000 0.467 206 L N 1.000 122.528 121.223 0.510 0.000 2.333 206 L HA 0.630 4.967 4.340 -0.006 0.000 0.263 206 L C 1.004 178.068 176.870 0.323 0.000 1.014 206 L CA -0.908 54.183 54.840 0.418 0.000 0.820 206 L CB 1.984 44.215 42.059 0.287 0.000 1.352 206 L HN 0.834 nan 8.230 nan 0.000 0.421 207 S N 0.994 116.781 115.700 0.144 0.000 3.614 207 S HA -0.211 4.255 4.470 -0.006 0.000 0.360 207 S C -0.351 174.334 174.600 0.142 0.000 1.023 207 S CA 0.796 59.042 58.200 0.077 0.000 1.114 207 S CB -1.183 62.067 63.200 0.085 0.000 0.907 207 S HN 0.484 nan 8.310 nan 0.000 0.470 208 F N -0.546 119.481 119.950 0.128 0.000 2.483 208 F HA 0.855 5.378 4.527 -0.006 0.000 0.329 208 F C -0.605 175.407 175.800 0.354 0.000 1.064 208 F CA -1.461 56.588 58.000 0.081 0.000 0.986 208 F CB 0.777 39.631 39.000 -0.243 0.000 1.218 208 F HN 0.112 nan 8.300 nan 0.000 0.484 209 Y N 2.343 122.920 120.300 0.463 0.000 2.474 209 Y HA 0.442 4.988 4.550 -0.007 0.000 0.326 209 Y C -2.916 173.299 175.900 0.525 0.000 1.160 209 Y CA -2.216 56.175 58.100 0.485 0.000 1.056 209 Y CB 2.217 40.871 38.460 0.324 0.000 1.330 209 Y HN 0.545 nan 8.280 nan 0.000 0.447 210 P HA 0.136 nan 4.420 nan 0.000 0.282 210 P C -0.054 177.200 177.300 -0.076 0.000 1.286 210 P CA 0.626 63.313 63.100 -0.688 0.000 0.777 210 P CB 0.832 32.193 31.700 -0.565 0.000 1.184 211 A N -0.825 121.732 122.820 -0.438 0.000 2.015 211 A HA -0.115 4.201 4.320 -0.006 0.000 0.219 211 A C 1.161 178.749 177.584 0.006 0.000 1.163 211 A CA 0.978 52.730 52.037 -0.475 0.000 0.646 211 A CB -1.130 17.153 19.000 -1.195 0.000 0.806 211 A HN 0.608 nan 8.150 nan 0.000 0.448 212 E N -0.111 120.033 120.200 -0.095 0.000 2.480 212 E HA 0.353 4.699 4.350 -0.006 0.000 0.258 212 E C -0.483 176.107 176.600 -0.016 0.000 0.984 212 E CA 0.532 56.883 56.400 -0.081 0.000 0.930 212 E CB -0.009 29.599 29.700 -0.152 0.000 0.936 212 E HN 0.419 nan 8.360 nan 0.000 0.466 213 I N 2.775 123.322 120.570 -0.038 0.000 2.947 213 I HA 0.305 4.471 4.170 -0.006 0.000 0.301 213 I C -1.455 174.607 176.117 -0.090 0.000 1.453 213 I CA -0.391 60.855 61.300 -0.091 0.000 0.984 213 I CB 2.290 40.097 38.000 -0.323 0.000 1.333 213 I HN 0.456 nan 8.210 nan 0.000 0.475 214 T N 6.391 120.889 114.554 -0.093 0.000 2.890 214 T HA 0.544 4.890 4.350 -0.006 0.000 0.295 214 T C -0.887 173.773 174.700 -0.067 0.000 0.993 214 T CA -0.375 61.686 62.100 -0.066 0.000 0.979 214 T CB 1.080 69.918 68.868 -0.050 0.000 0.967 214 T HN 0.260 nan 8.240 nan 0.000 0.441 215 L N 4.077 125.265 121.223 -0.057 0.000 2.313 215 L HA 0.749 5.085 4.340 -0.006 0.000 0.283 215 L C 0.278 177.133 176.870 -0.024 0.000 1.013 215 L CA -0.774 54.027 54.840 -0.065 0.000 0.816 215 L CB 1.785 43.808 42.059 -0.060 0.000 1.236 215 L HN 0.748 nan 8.230 nan 0.000 0.419 216 T N -1.992 112.541 114.554 -0.035 0.000 2.933 216 T HA 0.524 4.871 4.350 -0.006 0.000 0.305 216 T C -1.271 173.461 174.700 0.053 0.000 1.092 216 T CA -0.724 61.410 62.100 0.057 0.000 1.008 216 T CB 1.370 70.281 68.868 0.072 0.000 1.102 216 T HN 0.377 nan 8.240 nan 0.000 0.469 217 W N 1.090 122.473 121.300 0.138 0.000 2.570 217 W HA 0.626 5.281 4.660 -0.009 0.000 0.337 217 W C 0.162 176.795 176.519 0.190 0.000 1.067 217 W CA -0.514 56.934 57.345 0.171 0.000 1.229 217 W CB 1.880 31.427 29.460 0.146 0.000 1.355 217 W HN 0.648 nan 8.180 nan 0.000 0.555 218 Q N 2.367 122.479 119.800 0.521 0.000 2.397 218 Q HA 0.475 4.811 4.340 -0.006 0.000 0.275 218 Q C -0.964 175.167 176.000 0.218 0.000 1.090 218 Q CA -1.322 54.671 55.803 0.317 0.000 0.809 218 Q CB 3.207 32.118 28.738 0.287 0.000 1.362 218 Q HN 0.380 nan 8.270 nan 0.000 0.431 219 R N 1.962 122.463 120.500 0.001 0.000 2.360 219 R HA 0.137 4.474 4.340 -0.006 0.000 0.318 219 R C -1.018 175.178 176.300 -0.174 0.000 0.950 219 R CA -0.180 55.717 56.100 -0.339 0.000 0.837 219 R CB 0.511 30.517 30.300 -0.490 0.000 1.165 219 R HN 0.827 nan 8.270 nan 0.000 0.458 220 D N 2.798 123.108 120.400 -0.149 0.000 2.692 220 D HA -0.215 4.421 4.640 -0.006 0.000 0.233 220 D C 0.671 176.960 176.300 -0.018 0.000 1.172 220 D CA 1.340 55.303 54.000 -0.062 0.000 0.636 220 D CB -1.302 39.454 40.800 -0.073 0.000 1.028 220 D HN 0.982 nan 8.370 nan 0.000 0.419 221 G N -0.930 107.881 108.800 0.018 0.000 2.199 221 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.254 221 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.254 221 G C -0.025 174.880 174.900 0.009 0.000 0.982 221 G CA 0.345 45.459 45.100 0.022 0.000 0.632 221 G HN 1.066 nan 8.290 nan 0.000 0.529 222 E N 0.907 121.112 120.200 0.009 0.000 2.195 222 E HA 0.584 4.930 4.350 -0.006 0.000 0.271 222 E C -1.215 175.409 176.600 0.040 0.000 0.923 222 E CA -1.050 55.356 56.400 0.010 0.000 0.790 222 E CB 1.450 31.150 29.700 -0.000 0.000 1.155 222 E HN 0.108 nan 8.360 nan 0.000 0.402 223 D N 2.043 122.466 120.400 0.038 0.000 2.472 223 D HA -0.031 4.605 4.640 -0.006 0.000 0.237 223 D C 0.027 176.380 176.300 0.088 0.000 1.141 223 D CA 0.490 54.531 54.000 0.068 0.000 0.875 223 D CB 0.584 41.408 40.800 0.040 0.000 1.192 223 D HN 0.324 nan 8.370 nan 0.000 0.450 224 Q N 1.461 121.344 119.800 0.139 0.000 2.211 224 Q HA 0.093 4.429 4.340 -0.006 0.000 0.301 224 Q C 0.895 176.967 176.000 0.119 0.000 0.884 224 Q CA -0.084 55.802 55.803 0.138 0.000 1.115 224 Q CB 0.532 29.395 28.738 0.209 0.000 1.217 224 Q HN 0.462 nan 8.270 nan 0.000 0.451 225 T N 1.123 115.731 114.554 0.091 0.000 2.597 225 T HA -0.277 4.069 4.350 -0.006 0.000 0.267 225 T C 1.724 176.455 174.700 0.051 0.000 1.053 225 T CA 2.187 64.329 62.100 0.069 0.000 1.165 225 T CB 0.108 69.002 68.868 0.044 0.000 0.863 225 T HN 0.296 nan 8.240 nan 0.000 0.427 226 Q N 1.285 121.108 119.800 0.038 0.000 2.084 226 Q HA -0.119 4.217 4.340 -0.006 0.000 0.202 226 Q C 1.028 177.040 176.000 0.020 0.000 0.978 226 Q CA 1.586 57.404 55.803 0.024 0.000 0.844 226 Q CB -0.322 28.428 28.738 0.019 0.000 0.898 226 Q HN 0.381 nan 8.270 nan 0.000 0.426 227 D N -0.163 120.252 120.400 0.026 0.000 2.370 227 D HA 0.101 4.737 4.640 -0.006 0.000 0.230 227 D C -0.631 175.663 176.300 -0.009 0.000 1.143 227 D CA 0.197 54.200 54.000 0.005 0.000 0.834 227 D CB 0.247 41.050 40.800 0.005 0.000 0.944 227 D HN 0.075 nan 8.370 nan 0.000 0.504 228 T N 0.631 115.200 114.554 0.024 0.000 2.795 228 T HA 0.193 4.540 4.350 -0.006 0.000 0.282 228 T C 0.027 174.748 174.700 0.035 0.000 0.980 228 T CA -0.630 61.495 62.100 0.042 0.000 1.012 228 T CB 2.176 71.133 68.868 0.147 0.000 0.936 228 T HN 0.002 nan 8.240 nan 0.000 0.457 229 E N 3.355 123.581 120.200 0.044 0.000 2.130 229 E HA 0.424 4.770 4.350 -0.006 0.000 0.284 229 E C -1.253 175.349 176.600 0.004 0.000 1.018 229 E CA -0.683 55.742 56.400 0.043 0.000 0.817 229 E CB 0.520 30.295 29.700 0.125 0.000 1.078 229 E HN 0.311 nan 8.360 nan 0.000 0.396 230 L N 6.055 127.205 121.223 -0.123 0.000 2.362 230 L HA 0.402 4.738 4.340 -0.006 0.000 0.275 230 L C -0.928 175.690 176.870 -0.421 0.000 0.998 230 L CA -0.865 53.832 54.840 -0.238 0.000 0.820 230 L CB 1.785 43.778 42.059 -0.110 0.000 1.270 230 L HN 0.456 nan 8.230 nan 0.000 0.415 231 V N 0.945 120.433 119.914 -0.711 0.000 2.834 231 V HA 0.590 4.706 4.120 -0.006 0.000 0.313 231 V C 0.155 176.031 176.094 -0.363 0.000 1.060 231 V CA -0.886 61.026 62.300 -0.648 0.000 0.989 231 V CB 1.304 32.497 31.823 -1.049 0.000 1.041 231 V HN 0.809 nan 8.190 nan 0.000 0.459 232 E N 1.142 121.202 120.200 -0.232 0.000 2.415 232 E HA 0.151 4.497 4.350 -0.006 0.000 0.262 232 E C -0.054 176.499 176.600 -0.080 0.000 1.038 232 E CA 0.011 56.337 56.400 -0.124 0.000 0.921 232 E CB 0.550 30.201 29.700 -0.080 0.000 0.950 232 E HN 0.817 nan 8.360 nan 0.000 0.438 233 T N 3.622 118.169 114.554 -0.012 0.000 2.902 233 T HA 0.090 4.437 4.350 -0.006 0.000 0.301 233 T C 0.313 175.087 174.700 0.123 0.000 1.012 233 T CA 0.141 62.296 62.100 0.092 0.000 1.151 233 T CB 0.154 69.085 68.868 0.105 0.000 0.946 233 T HN 0.403 nan 8.240 nan 0.000 0.542 234 R N 3.483 124.093 120.500 0.183 0.000 2.807 234 R HA 0.615 4.952 4.340 -0.006 0.000 0.276 234 R C -3.203 173.214 176.300 0.194 0.000 0.979 234 R CA -2.472 53.733 56.100 0.174 0.000 0.928 234 R CB 1.420 31.784 30.300 0.107 0.000 1.191 234 R HN 0.276 nan 8.270 nan 0.000 0.471 235 P HA 0.117 nan 4.420 nan 0.000 0.285 235 P C -0.177 177.017 177.300 -0.177 0.000 1.259 235 P CA -0.229 62.735 63.100 -0.227 0.000 0.794 235 P CB 1.797 33.391 31.700 -0.176 0.000 0.940 236 A N 2.997 125.657 122.820 -0.267 0.000 2.021 236 A HA 0.304 4.620 4.320 -0.006 0.000 0.216 236 A C 1.653 179.161 177.584 -0.126 0.000 1.163 236 A CA 1.460 53.412 52.037 -0.141 0.000 0.676 236 A CB -1.201 17.714 19.000 -0.141 0.000 0.818 236 A HN 0.692 nan 8.150 nan 0.000 0.453 237 G N -0.168 108.526 108.800 -0.178 0.000 2.201 237 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.212 237 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.212 237 G C 0.298 175.125 174.900 -0.123 0.000 0.994 237 G CA 0.743 45.766 45.100 -0.128 0.000 0.644 237 G HN 0.814 nan 8.290 nan 0.000 0.508 238 D N -0.117 120.199 120.400 -0.140 0.000 2.462 238 D HA 0.443 5.079 4.640 -0.006 0.000 0.221 238 D C 1.597 177.821 176.300 -0.127 0.000 1.173 238 D CA 0.426 54.360 54.000 -0.110 0.000 0.831 238 D CB -0.236 40.514 40.800 -0.084 0.000 1.001 238 D HN 1.556 nan 8.370 nan 0.000 0.499 239 G N 0.147 108.837 108.800 -0.183 0.000 2.176 239 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.232 239 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.232 239 G C 0.449 175.239 174.900 -0.183 0.000 0.986 239 G CA 0.390 45.390 45.100 -0.168 0.000 0.643 239 G HN 0.813 nan 8.290 nan 0.000 0.522 240 T N -1.680 112.707 114.554 -0.278 0.000 2.927 240 T HA 0.841 5.187 4.350 -0.006 0.000 0.286 240 T C -0.270 174.037 174.700 -0.655 0.000 1.040 240 T CA -0.901 61.066 62.100 -0.222 0.000 1.010 240 T CB 2.391 71.205 68.868 -0.091 0.000 1.177 240 T HN 0.399 nan 8.240 nan 0.000 0.546 241 F N -0.271 119.408 119.950 -0.451 0.000 2.618 241 F HA 0.680 5.205 4.527 -0.005 0.000 0.332 241 F C 0.332 175.658 175.800 -0.791 0.000 1.061 241 F CA -0.954 56.678 58.000 -0.613 0.000 0.974 241 F CB 2.226 40.822 39.000 -0.673 0.000 1.310 241 F HN 0.592 nan 8.300 nan 0.000 0.491 242 Q N 0.681 120.427 119.800 -0.090 0.000 2.456 242 Q HA 0.649 4.986 4.340 -0.006 0.000 0.284 242 Q C -1.521 174.732 176.000 0.421 0.000 1.061 242 Q CA -1.321 54.641 55.803 0.265 0.000 0.799 242 Q CB 3.850 32.772 28.738 0.307 0.000 1.445 242 Q HN 0.534 nan 8.270 nan 0.000 0.411 243 K N 1.178 121.881 120.400 0.505 0.000 2.610 243 K HA 0.458 4.774 4.320 -0.006 0.000 0.278 243 K C -2.068 174.645 176.600 0.188 0.000 0.964 243 K CA -0.590 55.842 56.287 0.241 0.000 0.859 243 K CB 1.831 34.475 32.500 0.241 0.000 1.434 243 K HN 0.767 nan 8.250 nan 0.000 0.410 244 W N 0.912 122.113 121.300 -0.165 0.000 3.118 244 W HA 0.818 5.475 4.660 -0.005 0.000 0.328 244 W C -1.969 174.423 176.519 -0.213 0.000 1.239 244 W CA -1.046 56.067 57.345 -0.386 0.000 1.176 244 W CB 1.352 30.141 29.460 -1.118 0.000 1.433 244 W HN 0.696 nan 8.180 nan 0.000 0.562 245 A N 1.343 124.393 122.820 0.383 0.000 2.422 245 A HA 0.913 5.230 4.320 -0.006 0.000 0.302 245 A C -1.400 176.569 177.584 0.642 0.000 1.041 245 A CA -0.441 51.859 52.037 0.439 0.000 0.708 245 A CB 1.438 20.644 19.000 0.342 0.000 1.257 245 A HN 1.391 nan 8.150 nan 0.000 0.414 246 A N 0.801 123.881 122.820 0.434 0.000 2.469 246 A HA 0.903 5.219 4.320 -0.006 0.000 0.299 246 A C -0.572 176.844 177.584 -0.280 0.000 1.098 246 A CA -0.133 51.940 52.037 0.059 0.000 0.737 246 A CB 1.549 20.564 19.000 0.024 0.000 1.312 246 A HN 2.267 nan 8.150 nan 0.000 0.414 247 V N -0.979 118.552 119.914 -0.638 0.000 2.971 247 V HA 0.852 4.969 4.120 -0.006 0.000 0.309 247 V C -0.342 175.407 176.094 -0.574 0.000 1.130 247 V CA -0.756 61.164 62.300 -0.632 0.000 0.964 247 V CB 1.107 32.374 31.823 -0.925 0.000 1.029 247 V HN 1.538 nan 8.190 nan 0.000 0.427 248 V N 1.983 121.647 119.914 -0.416 0.000 2.370 248 V HA 0.932 5.048 4.120 -0.006 0.000 0.279 248 V C 0.153 176.002 176.094 -0.409 0.000 1.029 248 V CA -0.217 61.855 62.300 -0.381 0.000 0.870 248 V CB 0.774 32.445 31.823 -0.254 0.000 0.984 248 V HN 1.822 nan 8.190 nan 0.000 0.451 249 V N 2.179 121.807 119.914 -0.475 0.000 3.001 249 V HA 0.832 4.948 4.120 -0.006 0.000 0.314 249 V C -2.921 173.022 176.094 -0.252 0.000 1.099 249 V CA -2.836 59.210 62.300 -0.424 0.000 0.989 249 V CB 2.025 33.368 31.823 -0.800 0.000 1.040 249 V HN 0.704 nan 8.190 nan 0.000 0.434 250 P HA 0.273 nan 4.420 nan 0.000 0.271 250 P C -0.223 177.060 177.300 -0.028 0.000 1.220 250 P CA 0.292 63.355 63.100 -0.062 0.000 0.768 250 P CB 0.591 32.310 31.700 0.031 0.000 0.848 251 S N 2.529 118.214 115.700 -0.024 0.000 2.563 251 S HA 0.287 4.753 4.470 -0.006 0.000 0.294 251 S C 1.590 176.229 174.600 0.064 0.000 1.279 251 S CA 1.141 59.357 58.200 0.027 0.000 1.069 251 S CB -0.598 62.629 63.200 0.045 0.000 0.828 251 S HN 0.916 nan 8.310 nan 0.000 0.497 252 G N 2.733 111.584 108.800 0.085 0.000 2.175 252 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.244 252 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.244 252 G C 0.309 175.279 174.900 0.117 0.000 0.982 252 G CA 0.233 45.391 45.100 0.096 0.000 0.641 252 G HN 0.663 nan 8.290 nan 0.000 0.527 253 Q N -0.620 119.261 119.800 0.135 0.000 2.171 253 Q HA 0.277 4.614 4.340 -0.006 0.000 0.218 253 Q C 1.666 177.845 176.000 0.299 0.000 0.822 253 Q CA 0.191 56.112 55.803 0.197 0.000 0.987 253 Q CB 0.431 29.298 28.738 0.216 0.000 1.144 253 Q HN 0.546 nan 8.270 nan 0.000 0.494 254 E N 1.040 121.376 120.200 0.227 0.000 2.097 254 E HA -0.252 4.094 4.350 -0.006 0.000 0.196 254 E C 1.564 178.414 176.600 0.416 0.000 1.000 254 E CA 1.201 57.754 56.400 0.254 0.000 0.804 254 E CB 0.061 29.899 29.700 0.231 0.000 0.740 254 E HN 0.144 nan 8.360 nan 0.000 0.454 255 Q N 0.072 120.078 119.800 0.342 0.000 2.368 255 Q HA -0.048 4.289 4.340 -0.006 0.000 0.210 255 Q C 1.530 177.675 176.000 0.242 0.000 0.982 255 Q CA 0.945 56.914 55.803 0.275 0.000 0.884 255 Q CB 0.116 28.960 28.738 0.177 0.000 0.933 255 Q HN 0.135 nan 8.270 nan 0.000 0.460 256 R N -1.049 119.604 120.500 0.255 0.000 2.193 256 R HA -0.019 4.318 4.340 -0.006 0.000 0.213 256 R C -0.149 176.157 176.300 0.010 0.000 1.055 256 R CA 0.393 56.539 56.100 0.077 0.000 0.995 256 R CB 0.165 30.429 30.300 -0.060 0.000 0.893 256 R HN 0.243 nan 8.270 nan 0.000 0.459 257 Y N 0.578 120.996 120.300 0.196 0.000 2.352 257 Y HA 0.212 4.760 4.550 -0.004 0.000 0.326 257 Y C 0.820 176.940 175.900 0.366 0.000 1.166 257 Y CA -0.691 57.593 58.100 0.307 0.000 1.182 257 Y CB 1.467 40.110 38.460 0.305 0.000 1.216 257 Y HN -0.123 nan 8.280 nan 0.000 0.474 258 T N -1.224 113.607 114.554 0.462 0.000 2.912 258 T HA 0.483 4.829 4.350 -0.006 0.000 0.299 258 T C -1.139 173.373 174.700 -0.313 0.000 1.052 258 T CA -0.871 61.264 62.100 0.059 0.000 0.996 258 T CB 1.057 69.888 68.868 -0.061 0.000 1.070 258 T HN 0.827 nan 8.240 nan 0.000 0.465 259 c N 4.160 122.282 118.600 -0.797 0.000 2.355 259 c HA 0.652 5.218 4.570 -0.006 0.000 0.332 259 c C -0.495 173.108 174.090 -0.812 0.000 1.255 259 c CA -0.356 55.319 56.329 -1.090 0.000 1.792 259 c CB -0.535 41.175 42.510 -1.334 0.000 2.300 259 c HN 1.008 nan 8.230 nan 0.000 0.515 260 H N 4.401 123.287 119.070 -0.307 0.000 2.505 260 H HA 0.483 5.035 4.556 -0.005 0.000 0.338 260 H C -0.794 174.441 175.328 -0.155 0.000 1.057 260 H CA -0.283 55.664 56.048 -0.169 0.000 1.202 260 H CB 1.760 31.459 29.762 -0.104 0.000 1.466 260 H HN 0.511 nan 8.280 nan 0.000 0.499 261 V N 4.271 124.161 119.914 -0.040 0.000 2.384 261 V HA 0.221 4.338 4.120 -0.006 0.000 0.287 261 V C -0.112 175.968 176.094 -0.022 0.000 1.020 261 V CA -0.696 61.569 62.300 -0.058 0.000 0.850 261 V CB 1.738 33.512 31.823 -0.081 0.000 0.987 261 V HN 0.713 nan 8.190 nan 0.000 0.436 262 Q N 4.077 123.859 119.800 -0.030 0.000 2.330 262 Q HA 0.589 4.925 4.340 -0.006 0.000 0.269 262 Q C -1.039 174.965 176.000 0.006 0.000 1.022 262 Q CA -0.510 55.285 55.803 -0.012 0.000 0.796 262 Q CB 2.381 31.103 28.738 -0.027 0.000 1.271 262 Q HN 0.827 nan 8.270 nan 0.000 0.450 263 H N 1.236 120.251 119.070 -0.091 0.000 3.079 263 H HA 0.038 4.591 4.556 -0.005 0.000 0.356 263 H C -0.153 175.152 175.328 -0.040 0.000 1.221 263 H CA -0.223 55.767 56.048 -0.097 0.000 1.185 263 H CB 1.745 31.422 29.762 -0.141 0.000 1.882 263 H HN 0.895 nan 8.280 nan 0.000 0.543 264 E N 1.683 121.616 120.200 -0.445 0.000 2.409 264 E HA -0.026 4.321 4.350 -0.006 0.000 0.198 264 E C 1.235 177.844 176.600 0.016 0.000 1.024 264 E CA 0.929 57.216 56.400 -0.189 0.000 0.861 264 E CB 0.021 29.587 29.700 -0.224 0.000 0.788 264 E HN 0.624 nan 8.360 nan 0.000 0.521 265 G N 1.068 110.041 108.800 0.289 0.000 2.813 265 G HA2 0.090 4.047 3.960 -0.006 0.000 0.209 265 G HA3 0.090 4.047 3.960 -0.006 0.000 0.209 265 G C 0.466 175.490 174.900 0.206 0.000 1.150 265 G CA -0.221 45.079 45.100 0.333 0.000 0.785 265 G HN 0.084 nan 8.290 nan 0.000 0.535 266 L N 0.440 121.765 121.223 0.170 0.000 2.282 266 L HA 0.305 4.641 4.340 -0.006 0.000 0.288 266 L C -1.370 175.537 176.870 0.061 0.000 1.033 266 L CA -1.849 53.050 54.840 0.097 0.000 0.807 266 L CB 2.263 44.370 42.059 0.081 0.000 1.209 266 L HN -0.102 nan 8.230 nan 0.000 0.423 267 P HA -0.054 nan 4.420 nan 0.000 0.218 267 P C -0.618 176.697 177.300 0.025 0.000 1.149 267 P CA 1.290 64.410 63.100 0.034 0.000 0.817 267 P CB 0.294 32.013 31.700 0.032 0.000 0.785 268 K N -1.674 118.742 120.400 0.027 0.000 2.527 268 K HA 0.399 4.715 4.320 -0.006 0.000 0.260 268 K C -2.892 173.723 176.600 0.024 0.000 0.937 268 K CA -2.235 54.065 56.287 0.021 0.000 0.826 268 K CB 1.660 34.171 32.500 0.019 0.000 1.359 268 K HN -0.292 nan 8.250 nan 0.000 0.434 269 P HA 0.032 nan 4.420 nan 0.000 0.267 269 P C -0.894 176.425 177.300 0.032 0.000 1.200 269 P CA 0.054 63.170 63.100 0.028 0.000 0.772 269 P CB 0.472 32.191 31.700 0.031 0.000 0.855 270 L N 1.885 123.119 121.223 0.018 0.000 2.334 270 L HA 0.492 4.828 4.340 -0.006 0.000 0.275 270 L C 0.385 177.234 176.870 -0.035 0.000 1.036 270 L CA -0.291 54.548 54.840 -0.002 0.000 0.807 270 L CB 1.476 43.526 42.059 -0.014 0.000 1.231 270 L HN 0.270 nan 8.230 nan 0.000 0.438 271 T N 3.163 117.679 114.554 -0.064 0.000 2.812 271 T HA 0.640 4.986 4.350 -0.006 0.000 0.282 271 T C -0.587 174.016 174.700 -0.162 0.000 0.990 271 T CA -0.438 61.550 62.100 -0.186 0.000 0.960 271 T CB 1.375 70.178 68.868 -0.108 0.000 0.948 271 T HN 0.119 nan 8.240 nan 0.000 0.438 272 L N 2.803 123.886 121.223 -0.234 0.000 2.342 272 L HA 0.729 5.065 4.340 -0.006 0.000 0.271 272 L C 0.150 176.970 176.870 -0.083 0.000 1.008 272 L CA -0.649 54.118 54.840 -0.122 0.000 0.818 272 L CB 1.746 43.743 42.059 -0.102 0.000 1.296 272 L HN 0.436 nan 8.230 nan 0.000 0.427 273 R N 1.546 122.069 120.500 0.038 0.000 2.604 273 R HA 0.219 4.555 4.340 -0.006 0.000 0.281 273 R C -1.384 175.052 176.300 0.226 0.000 1.020 273 R CA -0.672 55.517 56.100 0.148 0.000 0.899 273 R CB 1.582 31.940 30.300 0.097 0.000 1.205 273 R HN 0.775 nan 8.270 nan 0.000 0.450 274 W N 4.871 126.262 121.300 0.152 0.000 2.295 274 W HA 0.034 4.689 4.660 -0.008 0.000 0.335 274 W C -1.095 175.466 176.519 0.069 0.000 1.351 274 W CA 0.599 58.018 57.345 0.123 0.000 1.273 274 W CB 0.671 30.218 29.460 0.146 0.000 1.214 274 W HN 0.592 nan 8.180 nan 0.000 0.563 275 E N 6.334 125.967 120.200 -0.944 0.000 2.279 275 E HA 0.234 4.580 4.350 -0.006 0.000 0.252 275 E C -2.046 173.932 176.600 -1.038 0.000 0.894 275 E CA -1.644 54.309 56.400 -0.746 0.000 0.785 275 E CB 1.542 31.002 29.700 -0.401 0.000 1.237 275 E HN 0.251 nan 8.360 nan 0.000 0.418 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.855 63.100 -0.408 0.000 0.800 276 P CB 0.000 31.613 31.700 -0.144 0.000 0.726