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 2z9w_1_B DATA FIRST_RESID 2 DATA SEQUENCE MRYPEHADPV ITLTAGPVNA YPEVLRGLGR TVLYDYDPAF QLLYEKVVDK DATA SEQUENCE AQKAMRLSNK PVILHGEPVL GLEAAAASLI SPDDVVLNLA SGVYGKGFGY DATA SEQUENCE WAKRYSPHLL EIEVPYNEAI DPQAVADMLK AHPEITVVSV CHHDTPSGTI DATA SEQUENCE NPIDAIGALV SAHGAYLIVD AVSSFGGMKT HPEDCKADIY VTGPNKCLGA DATA SEQUENCE PPGLTMMGVS ERAWAKMKAN PLAPRASMLS IVDWENAWSR DKPFPFTPSV DATA SEQUENCE SEINGLDVAL DLYLNEGPEA VWARHALTAK AMRAGVTAMG LSVWAASDSI DATA SEQUENCE ASPTTTAVRT PDGVDEKALR QAARARYGVV FSSGRGETLG KLTRIGHMGP DATA SEQUENCE TAQPIYAIAA LTALGGAMNA AGRKLAIGKG IEAALAVIDA DA 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.184 176.300 -0.194 0.000 1.140 2 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 2 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 3 R N 1.682 122.034 120.500 -0.245 0.000 2.621 3 R HA 0.514 4.853 4.340 -0.002 0.000 0.284 3 R C -2.182 173.934 176.300 -0.308 0.000 0.998 3 R CA -0.543 55.432 56.100 -0.208 0.000 0.895 3 R CB 1.754 31.988 30.300 -0.110 0.000 1.195 3 R HN 0.843 nan 8.270 nan 0.000 0.450 4 Y N 2.782 123.021 120.300 -0.101 0.000 2.404 4 Y HA 0.256 4.805 4.550 -0.002 0.000 0.344 4 Y C -1.479 174.342 175.900 -0.132 0.000 0.995 4 Y CA -1.730 56.304 58.100 -0.111 0.000 1.201 4 Y CB 0.449 38.845 38.460 -0.108 0.000 1.151 4 Y HN 0.266 nan 8.280 nan 0.000 0.517 5 P HA 0.045 nan 4.420 nan 0.000 0.268 5 P C 0.300 177.499 177.300 -0.168 0.000 1.205 5 P CA -0.064 62.935 63.100 -0.168 0.000 0.771 5 P CB 0.872 32.315 31.700 -0.428 0.000 0.858 6 E N 0.947 121.098 120.200 -0.082 0.000 2.153 6 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 6 E C 1.646 178.226 176.600 -0.033 0.000 0.988 6 E CA 0.955 57.333 56.400 -0.037 0.000 0.811 6 E CB -0.232 29.474 29.700 0.010 0.000 0.746 6 E HN 0.678 nan 8.360 nan 0.000 0.466 7 H N -0.330 118.745 119.070 0.009 0.000 2.502 7 H HA 0.257 4.812 4.556 -0.001 0.000 0.283 7 H C 0.645 175.979 175.328 0.011 0.000 1.015 7 H CA 0.518 56.570 56.048 0.006 0.000 1.298 7 H CB 0.035 29.799 29.762 0.004 0.000 1.411 7 H HN -0.019 nan 8.280 nan 0.000 0.556 8 A N 1.546 124.119 122.820 -0.413 0.000 2.286 8 A HA 0.205 4.524 4.320 -0.002 0.000 0.286 8 A C -0.533 177.005 177.584 -0.076 0.000 1.097 8 A CA -0.521 51.398 52.037 -0.196 0.000 0.821 8 A CB 0.522 19.364 19.000 -0.263 0.000 1.076 8 A HN 0.281 nan 8.150 nan 0.000 0.490 9 D N 1.618 122.002 120.400 -0.027 0.000 2.382 9 D HA 0.366 5.005 4.640 -0.002 0.000 0.240 9 D C -1.566 174.703 176.300 -0.052 0.000 1.146 9 D CA -0.236 53.746 54.000 -0.030 0.000 0.897 9 D CB 0.401 41.193 40.800 -0.015 0.000 1.197 9 D HN 0.407 nan 8.370 nan 0.000 0.432 10 P HA 0.121 nan 4.420 nan 0.000 0.293 10 P C 0.261 177.453 177.300 -0.180 0.000 1.304 10 P CA -0.470 62.521 63.100 -0.183 0.000 0.767 10 P CB 0.932 32.516 31.700 -0.193 0.000 1.247 11 V N -0.861 118.890 119.914 -0.272 0.000 2.436 11 V HA 0.128 4.247 4.120 -0.002 0.000 0.240 11 V C 1.150 177.169 176.094 -0.125 0.000 1.040 11 V CA 1.080 63.273 62.300 -0.179 0.000 1.052 11 V CB -0.322 31.371 31.823 -0.218 0.000 0.707 11 V HN 0.359 nan 8.190 nan 0.000 0.469 12 I N 0.054 120.527 120.570 -0.162 0.000 2.478 12 I HA 0.328 4.497 4.170 -0.002 0.000 0.287 12 I C -0.748 175.253 176.117 -0.195 0.000 1.042 12 I CA -0.139 61.078 61.300 -0.140 0.000 1.067 12 I CB 2.085 40.044 38.000 -0.068 0.000 1.233 12 I HN -0.033 nan 8.210 nan 0.000 0.431 13 T N 7.333 121.773 114.554 -0.190 0.000 2.738 13 T HA 0.456 4.805 4.350 -0.002 0.000 0.298 13 T C 0.403 174.993 174.700 -0.183 0.000 0.962 13 T CA -0.180 61.811 62.100 -0.182 0.000 0.972 13 T CB 0.496 69.277 68.868 -0.145 0.000 0.928 13 T HN 0.375 nan 8.240 nan 0.000 0.474 14 L N 4.203 125.341 121.223 -0.141 0.000 3.100 14 L HA 0.249 4.588 4.340 -0.002 0.000 0.259 14 L C 1.131 178.016 176.870 0.025 0.000 1.316 14 L CA -0.569 54.242 54.840 -0.048 0.000 0.992 14 L CB -0.204 41.903 42.059 0.080 0.000 1.390 14 L HN 0.682 nan 8.230 nan 0.000 0.550 15 T N -3.269 111.266 114.554 -0.033 0.000 2.884 15 T HA 0.579 4.928 4.350 -0.002 0.000 0.277 15 T C 0.795 175.474 174.700 -0.036 0.000 0.976 15 T CA -0.189 61.905 62.100 -0.011 0.000 0.956 15 T CB 2.413 71.265 68.868 -0.027 0.000 1.113 15 T HN 0.140 nan 8.240 nan 0.000 0.554 16 A N -0.434 122.370 122.820 -0.027 0.000 2.574 16 A HA 0.727 5.046 4.320 -0.002 0.000 0.283 16 A C 0.904 178.474 177.584 -0.024 0.000 1.270 16 A CA -0.019 52.001 52.037 -0.029 0.000 0.945 16 A CB -0.806 18.178 19.000 -0.026 0.000 1.127 16 A HN 1.942 nan 8.150 nan 0.000 0.522 17 G N 0.414 109.199 108.800 -0.025 0.000 3.088 17 G HA2 0.252 4.211 3.960 -0.002 0.000 0.620 17 G HA3 0.252 4.211 3.960 -0.002 0.000 0.620 17 G C -2.806 172.088 174.900 -0.011 0.000 1.375 17 G CA -0.875 44.214 45.100 -0.019 0.000 1.016 17 G HN 0.178 nan 8.290 nan 0.000 0.590 18 P HA 0.448 nan 4.420 nan 0.000 0.270 18 P C 0.439 177.715 177.300 -0.040 0.000 1.221 18 P CA -0.096 62.990 63.100 -0.023 0.000 0.788 18 P CB 0.794 32.481 31.700 -0.021 0.000 0.904 19 V N -2.137 117.745 119.914 -0.052 0.000 3.102 19 V HA 0.447 4.566 4.120 -0.002 0.000 0.312 19 V C -0.153 175.884 176.094 -0.096 0.000 1.135 19 V CA -1.211 61.040 62.300 -0.080 0.000 1.022 19 V CB 1.792 33.562 31.823 -0.089 0.000 1.056 19 V HN 0.429 nan 8.190 nan 0.000 0.436 20 N N 1.129 119.752 118.700 -0.128 0.000 2.412 20 N HA 0.378 5.117 4.740 -0.002 0.000 0.254 20 N C 0.074 175.489 175.510 -0.159 0.000 1.232 20 N CA 0.445 53.415 53.050 -0.133 0.000 0.880 20 N CB 0.976 39.363 38.487 -0.167 0.000 1.076 20 N HN 1.099 nan 8.380 nan 0.000 0.458 21 A N 3.131 125.889 122.820 -0.104 0.000 2.293 21 A HA 0.298 4.617 4.320 -0.002 0.000 0.302 21 A C -0.773 176.770 177.584 -0.068 0.000 1.119 21 A CA -0.459 51.527 52.037 -0.085 0.000 0.823 21 A CB 0.257 19.258 19.000 0.002 0.000 1.097 21 A HN 0.611 nan 8.150 nan 0.000 0.491 22 Y N 1.637 121.951 120.300 0.023 0.000 2.712 22 Y HA 0.092 4.641 4.550 -0.002 0.000 0.333 22 Y C -1.288 174.629 175.900 0.028 0.000 1.225 22 Y CA -0.473 57.645 58.100 0.031 0.000 1.499 22 Y CB -0.032 38.454 38.460 0.044 0.000 1.288 22 Y HN 0.567 nan 8.280 nan 0.000 0.575 23 P HA -0.208 nan 4.420 nan 0.000 0.216 23 P C 0.894 178.259 177.300 0.109 0.000 1.154 23 P CA 1.893 65.065 63.100 0.120 0.000 0.865 23 P CB 0.333 32.094 31.700 0.103 0.000 0.789 24 E N -0.887 119.383 120.200 0.117 0.000 2.110 24 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 24 E C 1.995 178.645 176.600 0.084 0.000 0.988 24 E CA 0.884 57.329 56.400 0.075 0.000 0.804 24 E CB -1.093 28.628 29.700 0.035 0.000 0.745 24 E HN 0.043 nan 8.360 nan 0.000 0.458 25 V N 0.909 120.899 119.914 0.126 0.000 2.295 25 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 25 V C 2.197 178.345 176.094 0.090 0.000 1.049 25 V CA 1.492 63.863 62.300 0.118 0.000 1.024 25 V CB -0.476 31.447 31.823 0.167 0.000 0.648 25 V HN 0.266 nan 8.190 nan 0.000 0.447 26 L N -0.586 120.689 121.223 0.086 0.000 2.083 26 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 26 L C 2.795 179.699 176.870 0.056 0.000 1.083 26 L CA 1.649 56.526 54.840 0.063 0.000 0.752 26 L CB -0.603 41.488 42.059 0.053 0.000 0.899 26 L HN 0.259 nan 8.230 nan 0.000 0.433 27 R N -0.204 120.331 120.500 0.058 0.000 2.090 27 R HA -0.071 4.268 4.340 -0.002 0.000 0.228 27 R C 2.399 178.730 176.300 0.053 0.000 1.110 27 R CA 1.130 57.260 56.100 0.051 0.000 0.973 27 R CB -0.647 29.682 30.300 0.048 0.000 0.869 27 R HN 0.417 nan 8.270 nan 0.000 0.440 28 G N 1.499 110.334 108.800 0.059 0.000 2.442 28 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 28 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 28 G C 1.449 176.389 174.900 0.067 0.000 1.141 28 G CA 0.454 45.592 45.100 0.063 0.000 0.763 28 G HN 0.148 nan 8.290 nan 0.000 0.554 29 L N 0.692 121.953 121.223 0.064 0.000 2.187 29 L HA -0.011 4.328 4.340 -0.002 0.000 0.213 29 L C 2.798 179.702 176.870 0.056 0.000 1.100 29 L CA 0.844 55.721 54.840 0.061 0.000 0.765 29 L CB -0.324 41.767 42.059 0.054 0.000 0.904 29 L HN 0.327 nan 8.230 nan 0.000 0.437 30 G N -0.545 108.285 108.800 0.051 0.000 3.088 30 G HA2 0.027 3.986 3.960 -0.002 0.000 0.212 30 G HA3 0.027 3.986 3.960 -0.002 0.000 0.212 30 G C 0.695 175.624 174.900 0.048 0.000 1.173 30 G CA -0.450 44.677 45.100 0.045 0.000 0.779 30 G HN 0.205 nan 8.290 nan 0.000 0.540 31 R N 0.559 121.093 120.500 0.058 0.000 2.734 31 R HA 0.206 4.545 4.340 -0.002 0.000 0.266 31 R C 0.211 176.547 176.300 0.060 0.000 1.044 31 R CA -0.007 56.131 56.100 0.064 0.000 1.128 31 R CB 0.200 30.549 30.300 0.081 0.000 1.010 31 R HN 0.016 nan 8.270 nan 0.000 0.461 32 T N 1.881 116.471 114.554 0.059 0.000 2.905 32 T HA 0.007 4.356 4.350 -0.002 0.000 0.299 32 T C 0.107 174.840 174.700 0.055 0.000 1.024 32 T CA -0.107 62.024 62.100 0.051 0.000 1.151 32 T CB 0.397 69.296 68.868 0.052 0.000 0.987 32 T HN 0.157 nan 8.240 nan 0.000 0.535 33 V N 6.165 126.098 119.914 0.030 0.000 2.408 33 V HA 0.224 4.343 4.120 -0.002 0.000 0.267 33 V C 0.548 176.637 176.094 -0.009 0.000 1.047 33 V CA -0.362 61.937 62.300 -0.001 0.000 0.937 33 V CB 0.152 31.960 31.823 -0.024 0.000 0.999 33 V HN 0.649 nan 8.190 nan 0.000 0.472 34 L N 4.653 125.864 121.223 -0.021 0.000 2.421 34 L HA 0.438 4.777 4.340 -0.002 0.000 0.263 34 L C 0.109 176.935 176.870 -0.072 0.000 1.122 34 L CA -0.704 54.144 54.840 0.013 0.000 0.804 34 L CB 0.704 42.837 42.059 0.124 0.000 1.150 34 L HN 0.573 nan 8.230 nan 0.000 0.457 35 Y N 1.562 121.794 120.300 -0.114 0.000 2.712 35 Y HA -0.155 4.394 4.550 -0.002 0.000 0.333 35 Y C 1.275 177.039 175.900 -0.227 0.000 1.225 35 Y CA -0.544 57.469 58.100 -0.145 0.000 1.499 35 Y CB 0.840 39.284 38.460 -0.026 0.000 1.288 35 Y HN 0.789 nan 8.280 nan 0.000 0.575 36 D N 3.285 123.279 120.400 -0.676 0.000 2.264 36 D HA -0.235 4.404 4.640 -0.002 0.000 0.208 36 D C 0.596 176.643 176.300 -0.421 0.000 0.966 36 D CA 1.329 54.884 54.000 -0.742 0.000 0.864 36 D CB -0.597 39.638 40.800 -0.943 0.000 0.933 36 D HN 0.750 nan 8.370 nan 0.000 0.499 37 Y N 0.258 120.130 120.300 -0.713 0.000 2.468 37 Y HA 0.107 4.656 4.550 -0.002 0.000 0.268 37 Y C 0.847 176.660 175.900 -0.145 0.000 1.177 37 Y CA -0.817 57.020 58.100 -0.439 0.000 1.265 37 Y CB 0.296 38.431 38.460 -0.542 0.000 1.103 37 Y HN -0.108 nan 8.280 nan 0.000 0.522 38 D N 2.830 123.292 120.400 0.104 0.000 2.458 38 D HA -0.032 4.607 4.640 -0.002 0.000 0.243 38 D C -1.566 174.869 176.300 0.224 0.000 1.146 38 D CA -1.332 52.824 54.000 0.260 0.000 0.877 38 D CB 1.581 42.549 40.800 0.280 0.000 1.176 38 D HN 0.086 nan 8.370 nan 0.000 0.461 39 P HA -0.161 nan 4.420 nan 0.000 0.218 39 P C 0.970 178.354 177.300 0.139 0.000 1.148 39 P CA 1.068 64.249 63.100 0.135 0.000 0.822 39 P CB 0.132 31.891 31.700 0.099 0.000 0.784 40 A N -0.888 122.027 122.820 0.157 0.000 1.930 40 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 40 A C 2.109 179.800 177.584 0.178 0.000 1.175 40 A CA 1.015 53.140 52.037 0.147 0.000 0.627 40 A CB -1.677 17.409 19.000 0.143 0.000 0.815 40 A HN 0.165 nan 8.150 nan 0.000 0.443 41 F N 0.190 120.206 119.950 0.110 0.000 2.234 41 F HA -0.114 4.413 4.527 -0.002 0.000 0.296 41 F C 2.534 178.451 175.800 0.195 0.000 1.089 41 F CA 1.590 59.668 58.000 0.130 0.000 1.343 41 F CB -0.041 39.008 39.000 0.081 0.000 1.040 41 F HN 0.158 nan 8.300 nan 0.000 0.498 42 Q N 0.218 120.149 119.800 0.219 0.000 2.096 42 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 42 Q C 2.283 178.325 176.000 0.071 0.000 0.982 42 Q CA 1.746 57.641 55.803 0.154 0.000 0.850 42 Q CB -0.891 27.924 28.738 0.129 0.000 0.901 42 Q HN 0.472 nan 8.270 nan 0.000 0.422 43 L N 0.514 121.771 121.223 0.057 0.000 2.027 43 L HA -0.134 4.205 4.340 -0.002 0.000 0.206 43 L C 2.252 179.133 176.870 0.019 0.000 1.074 43 L CA 1.241 56.111 54.840 0.050 0.000 0.745 43 L CB -0.798 41.293 42.059 0.053 0.000 0.898 43 L HN 0.203 nan 8.230 nan 0.000 0.433 44 L N -1.351 119.842 121.223 -0.050 0.000 2.012 44 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 44 L C 2.403 179.191 176.870 -0.136 0.000 1.073 44 L CA 2.050 56.828 54.840 -0.103 0.000 0.748 44 L CB -0.981 40.986 42.059 -0.153 0.000 0.891 44 L HN 0.415 nan 8.230 nan 0.000 0.431 45 Y N 0.525 120.593 120.300 -0.387 0.000 2.128 45 Y HA -0.311 4.238 4.550 -0.002 0.000 0.284 45 Y C 2.707 178.627 175.900 0.034 0.000 1.154 45 Y CA 2.307 60.279 58.100 -0.213 0.000 1.149 45 Y CB -0.226 38.149 38.460 -0.141 0.000 0.976 45 Y HN 0.487 nan 8.280 nan 0.000 0.505 46 E N 0.041 120.399 120.200 0.263 0.000 2.085 46 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 46 E C 2.099 178.788 176.600 0.150 0.000 0.994 46 E CA 1.531 58.103 56.400 0.286 0.000 0.801 46 E CB -0.093 29.767 29.700 0.268 0.000 0.743 46 E HN 0.433 nan 8.360 nan 0.000 0.453 47 K N -0.017 120.425 120.400 0.071 0.000 2.097 47 K HA -0.089 4.229 4.320 -0.002 0.000 0.205 47 K C 2.144 178.742 176.600 -0.004 0.000 1.050 47 K CA 1.062 57.369 56.287 0.032 0.000 0.938 47 K CB 0.076 32.587 32.500 0.020 0.000 0.718 47 K HN 0.088 nan 8.250 nan 0.000 0.442 48 V N 1.048 120.928 119.914 -0.057 0.000 2.358 48 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 48 V C 2.290 178.329 176.094 -0.090 0.000 1.047 48 V CA 1.375 63.616 62.300 -0.098 0.000 1.035 48 V CB -0.245 31.462 31.823 -0.193 0.000 0.658 48 V HN 0.054 nan 8.190 nan 0.000 0.452 49 V N 0.191 120.051 119.914 -0.090 0.000 2.343 49 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 49 V C 2.289 178.370 176.094 -0.020 0.000 1.051 49 V CA 2.177 64.460 62.300 -0.029 0.000 1.036 49 V CB -0.733 31.145 31.823 0.091 0.000 0.654 49 V HN 0.547 nan 8.190 nan 0.000 0.451 50 D N 0.112 120.508 120.400 -0.005 0.000 2.123 50 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 50 D C 2.266 178.567 176.300 0.000 0.000 0.992 50 D CA 1.311 55.302 54.000 -0.015 0.000 0.833 50 D CB -0.213 40.590 40.800 0.004 0.000 0.954 50 D HN 0.430 nan 8.370 nan 0.000 0.455 51 K N 0.458 120.865 120.400 0.012 0.000 2.057 51 K HA -0.017 4.302 4.320 -0.002 0.000 0.207 51 K C 2.126 178.766 176.600 0.066 0.000 1.049 51 K CA 1.097 57.408 56.287 0.040 0.000 0.931 51 K CB -0.061 32.463 32.500 0.040 0.000 0.714 51 K HN 0.027 nan 8.250 nan 0.000 0.440 52 A N 1.285 124.125 122.820 0.034 0.000 1.902 52 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 52 A C 2.138 179.742 177.584 0.034 0.000 1.181 52 A CA 1.418 53.477 52.037 0.036 0.000 0.623 52 A CB -0.502 18.485 19.000 -0.021 0.000 0.818 52 A HN 0.343 nan 8.150 nan 0.000 0.443 53 Q N -0.236 119.566 119.800 0.003 0.000 2.061 53 Q HA -0.252 4.087 4.340 -0.002 0.000 0.204 53 Q C 2.182 178.201 176.000 0.032 0.000 0.984 53 Q CA 2.160 57.957 55.803 -0.011 0.000 0.846 53 Q CB -0.166 28.541 28.738 -0.052 0.000 0.902 53 Q HN 0.706 nan 8.270 nan 0.000 0.421 54 K N -0.341 120.088 120.400 0.049 0.000 2.026 54 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 54 K C 1.969 178.664 176.600 0.158 0.000 1.048 54 K CA 1.256 57.585 56.287 0.069 0.000 0.929 54 K CB -0.285 32.245 32.500 0.051 0.000 0.713 54 K HN 0.241 nan 8.250 nan 0.000 0.439 55 A N 1.044 124.014 122.820 0.249 0.000 1.940 55 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 55 A C 1.983 179.964 177.584 0.662 0.000 1.176 55 A CA 1.825 54.160 52.037 0.496 0.000 0.631 55 A CB -0.441 18.900 19.000 0.569 0.000 0.814 55 A HN 0.428 nan 8.150 nan 0.000 0.446 56 M N -1.737 118.096 119.600 0.389 0.000 2.561 56 M HA 0.140 4.619 4.480 -0.002 0.000 0.238 56 M C 0.178 176.614 176.300 0.226 0.000 1.131 56 M CA 0.129 55.604 55.300 0.292 0.000 1.046 56 M CB 0.205 32.735 32.600 -0.118 0.000 1.532 56 M HN 0.328 nan 8.290 nan 0.000 0.497 57 R N 0.613 121.199 120.500 0.143 0.000 3.516 57 R HA -0.154 4.185 4.340 -0.002 0.000 0.271 57 R C -0.807 175.471 176.300 -0.036 0.000 1.098 57 R CA 0.304 56.395 56.100 -0.016 0.000 0.732 57 R CB -2.529 27.639 30.300 -0.219 0.000 1.152 57 R HN 0.400 nan 8.270 nan 0.000 0.455 58 L N 0.368 121.575 121.223 -0.026 0.000 2.350 58 L HA 0.109 4.448 4.340 -0.002 0.000 0.275 58 L C 1.817 178.660 176.870 -0.046 0.000 1.099 58 L CA 0.388 55.198 54.840 -0.049 0.000 0.808 58 L CB 1.551 43.576 42.059 -0.057 0.000 1.149 58 L HN 0.238 nan 8.230 nan 0.000 0.442 59 S N 1.203 116.879 115.700 -0.041 0.000 2.461 59 S HA -0.021 4.448 4.470 -0.002 0.000 0.228 59 S C 0.408 174.984 174.600 -0.041 0.000 1.005 59 S CA 0.193 58.371 58.200 -0.036 0.000 0.942 59 S CB -0.485 62.700 63.200 -0.025 0.000 0.776 59 S HN 0.855 nan 8.310 nan 0.000 0.514 60 N N -0.294 118.386 118.700 -0.034 0.000 2.761 60 N HA 0.383 5.122 4.740 -0.002 0.000 0.283 60 N C -1.488 173.981 175.510 -0.069 0.000 1.377 60 N CA -1.254 51.770 53.050 -0.044 0.000 0.791 60 N CB 0.882 39.387 38.487 0.030 0.000 1.540 60 N HN -0.264 nan 8.380 nan 0.000 0.539 61 K N 1.241 121.569 120.400 -0.120 0.000 2.322 61 K HA 0.286 4.605 4.320 -0.002 0.000 0.283 61 K C -2.230 174.378 176.600 0.013 0.000 1.042 61 K CA -1.293 54.898 56.287 -0.160 0.000 0.958 61 K CB 0.899 33.139 32.500 -0.433 0.000 0.984 61 K HN 0.513 nan 8.250 nan 0.000 0.473 62 P HA 0.118 nan 4.420 nan 0.000 0.274 62 P C -0.338 177.037 177.300 0.124 0.000 1.231 62 P CA -0.468 62.657 63.100 0.041 0.000 0.790 62 P CB 0.704 32.389 31.700 -0.024 0.000 0.951 63 V N 3.798 123.805 119.914 0.156 0.000 2.465 63 V HA 0.261 4.380 4.120 -0.002 0.000 0.279 63 V C 0.761 176.910 176.094 0.092 0.000 1.045 63 V CA -0.503 61.934 62.300 0.228 0.000 0.938 63 V CB 0.733 32.724 31.823 0.279 0.000 0.986 63 V HN 0.368 nan 8.190 nan 0.000 0.467 64 I N 5.891 126.527 120.570 0.109 0.000 2.331 64 I HA 0.400 4.569 4.170 -0.002 0.000 0.292 64 I C -0.325 175.640 176.117 -0.254 0.000 0.998 64 I CA -0.145 61.105 61.300 -0.083 0.000 1.267 64 I CB 1.106 39.035 38.000 -0.118 0.000 1.386 64 I HN 0.360 nan 8.210 nan 0.000 0.476 65 L N 5.693 126.688 121.223 -0.380 0.000 2.334 65 L HA 0.418 4.756 4.340 -0.002 0.000 0.273 65 L C 0.204 176.751 176.870 -0.538 0.000 1.013 65 L CA -0.817 53.719 54.840 -0.507 0.000 0.816 65 L CB 1.319 43.200 42.059 -0.296 0.000 1.278 65 L HN 0.545 nan 8.230 nan 0.000 0.431 66 H N 1.899 120.776 119.070 -0.322 0.000 2.557 66 H HA 0.380 4.935 4.556 -0.002 0.000 0.236 66 H C 0.103 175.457 175.328 0.045 0.000 1.676 66 H CA -0.067 55.930 56.048 -0.084 0.000 1.197 66 H CB 0.618 30.347 29.762 -0.054 0.000 1.604 66 H HN 0.752 nan 8.280 nan 0.000 0.509 67 G N 0.778 109.577 108.800 -0.001 0.000 2.660 67 G HA2 0.272 4.231 3.960 -0.002 0.000 0.290 67 G HA3 0.272 4.231 3.960 -0.002 0.000 0.290 67 G C -0.758 174.129 174.900 -0.021 0.000 1.432 67 G CA -0.971 44.141 45.100 0.020 0.000 0.807 67 G HN 0.284 nan 8.290 nan 0.000 0.485 68 E N 0.303 120.504 120.200 0.002 0.000 2.408 68 E HA 0.353 4.702 4.350 -0.002 0.000 0.259 68 E C -1.837 174.761 176.600 -0.003 0.000 1.110 68 E CA -1.007 55.391 56.400 -0.004 0.000 0.929 68 E CB 0.989 30.698 29.700 0.015 0.000 0.971 68 E HN 0.097 nan 8.360 nan 0.000 0.438 69 P HA -0.191 nan 4.420 nan 0.000 0.222 69 P C 1.234 178.554 177.300 0.034 0.000 1.142 69 P CA 1.479 64.567 63.100 -0.020 0.000 0.788 69 P CB -0.192 31.477 31.700 -0.051 0.000 0.767 70 V N -2.799 117.176 119.914 0.101 0.000 2.453 70 V HA -0.256 3.863 4.120 -0.002 0.000 0.252 70 V C 2.078 178.208 176.094 0.059 0.000 1.068 70 V CA 1.670 64.097 62.300 0.212 0.000 1.070 70 V CB -1.829 30.183 31.823 0.315 0.000 0.664 70 V HN 0.029 nan 8.190 nan 0.000 0.461 71 L N 2.677 123.902 121.223 0.003 0.000 2.017 71 L HA 0.130 4.469 4.340 -0.002 0.000 0.208 71 L C 2.507 179.310 176.870 -0.111 0.000 1.073 71 L CA 2.439 57.238 54.840 -0.069 0.000 0.745 71 L CB -1.492 40.545 42.059 -0.036 0.000 0.894 71 L HN 0.316 nan 8.230 nan 0.000 0.432 72 G N -0.390 108.366 108.800 -0.074 0.000 2.440 72 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 72 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 72 G C 1.586 176.451 174.900 -0.059 0.000 1.154 72 G CA 1.204 46.258 45.100 -0.077 0.000 0.767 72 G HN 0.454 nan 8.290 nan 0.000 0.552 73 L N -0.108 121.114 121.223 -0.000 0.000 2.005 73 L HA -0.018 4.321 4.340 -0.002 0.000 0.207 73 L C 2.763 179.555 176.870 -0.131 0.000 1.072 73 L CA 1.558 56.495 54.840 0.162 0.000 0.744 73 L CB -0.486 41.853 42.059 0.467 0.000 0.895 73 L HN 0.317 nan 8.230 nan 0.000 0.433 74 E N 0.486 120.258 120.200 -0.712 0.000 2.051 74 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 74 E C 2.210 178.466 176.600 -0.573 0.000 0.991 74 E CA 1.282 56.968 56.400 -1.189 0.000 0.799 74 E CB -0.010 28.918 29.700 -1.287 0.000 0.748 74 E HN 0.445 nan 8.360 nan 0.000 0.449 75 A N 1.097 123.708 122.820 -0.348 0.000 1.933 75 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 75 A C 2.355 179.811 177.584 -0.214 0.000 1.175 75 A CA 1.747 53.643 52.037 -0.235 0.000 0.628 75 A CB -0.679 18.241 19.000 -0.134 0.000 0.814 75 A HN 0.421 nan 8.150 nan 0.000 0.444 76 A N -0.019 122.715 122.820 -0.143 0.000 1.877 76 A HA 0.153 4.472 4.320 -0.002 0.000 0.216 76 A C 2.536 180.079 177.584 -0.069 0.000 1.186 76 A CA 2.153 54.149 52.037 -0.069 0.000 0.620 76 A CB -1.109 17.914 19.000 0.038 0.000 0.822 76 A HN 1.054 nan 8.150 nan 0.000 0.443 77 A N -0.120 122.663 122.820 -0.060 0.000 1.883 77 A HA 0.123 4.442 4.320 -0.002 0.000 0.217 77 A C 2.510 179.778 177.584 -0.528 0.000 1.186 77 A CA 2.286 54.244 52.037 -0.133 0.000 0.624 77 A CB -1.094 17.798 19.000 -0.180 0.000 0.822 77 A HN 1.140 nan 8.150 nan 0.000 0.444 78 A N -1.000 121.293 122.820 -0.880 0.000 2.019 78 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 78 A C 2.350 179.535 177.584 -0.665 0.000 1.164 78 A CA 2.082 53.267 52.037 -1.420 0.000 0.644 78 A CB -0.480 17.973 19.000 -0.913 0.000 0.805 78 A HN 0.466 nan 8.150 nan 0.000 0.449 79 S N -1.355 114.117 115.700 -0.379 0.000 2.460 79 S HA 0.103 4.572 4.470 -0.002 0.000 0.226 79 S C 1.664 176.158 174.600 -0.175 0.000 1.057 79 S CA 0.797 58.870 58.200 -0.211 0.000 0.948 79 S CB -0.136 62.976 63.200 -0.146 0.000 0.822 79 S HN 0.395 nan 8.310 nan 0.000 0.512 80 L N 1.182 122.297 121.223 -0.180 0.000 2.249 80 L HA 0.415 4.754 4.340 -0.002 0.000 0.207 80 L C 0.012 176.794 176.870 -0.147 0.000 1.090 80 L CA 0.993 55.727 54.840 -0.178 0.000 0.802 80 L CB -0.041 41.922 42.059 -0.161 0.000 0.947 80 L HN 0.169 nan 8.230 nan 0.000 0.453 81 I N 0.407 120.918 120.570 -0.097 0.000 2.315 81 I HA 0.229 4.398 4.170 -0.002 0.000 0.291 81 I C 0.004 176.129 176.117 0.012 0.000 1.006 81 I CA -0.278 61.016 61.300 -0.010 0.000 1.265 81 I CB 0.890 38.937 38.000 0.078 0.000 1.387 81 I HN 0.150 nan 8.210 nan 0.000 0.475 82 S N 5.531 121.248 115.700 0.030 0.000 2.638 82 S HA 0.545 5.014 4.470 -0.002 0.000 0.302 82 S C -2.278 172.371 174.600 0.082 0.000 1.096 82 S CA -1.581 56.652 58.200 0.056 0.000 0.953 82 S CB 1.867 65.084 63.200 0.029 0.000 1.107 82 S HN 0.268 nan 8.310 nan 0.000 0.503 83 P HA -0.085 nan 4.420 nan 0.000 0.225 83 P C 0.803 178.201 177.300 0.163 0.000 1.148 83 P CA 1.055 64.200 63.100 0.076 0.000 0.779 83 P CB -0.124 31.598 31.700 0.037 0.000 0.780 84 D N -1.611 118.870 120.400 0.135 0.000 2.224 84 D HA -0.086 4.553 4.640 -0.002 0.000 0.205 84 D C 0.288 176.677 176.300 0.147 0.000 0.965 84 D CA 0.703 54.785 54.000 0.136 0.000 0.852 84 D CB -0.770 40.081 40.800 0.084 0.000 0.947 84 D HN 0.131 nan 8.370 nan 0.000 0.494 85 D N 0.800 121.287 120.400 0.145 0.000 2.399 85 D HA 0.146 4.785 4.640 -0.002 0.000 0.241 85 D C -0.170 176.240 176.300 0.182 0.000 1.133 85 D CA -0.143 53.940 54.000 0.138 0.000 0.890 85 D CB 2.397 43.261 40.800 0.107 0.000 1.201 85 D HN -0.119 nan 8.370 nan 0.000 0.432 86 V N 2.759 122.754 119.914 0.135 0.000 2.347 86 V HA 0.177 4.296 4.120 -0.002 0.000 0.280 86 V C 0.334 176.498 176.094 0.117 0.000 1.021 86 V CA -0.758 61.621 62.300 0.131 0.000 0.847 86 V CB 1.673 33.535 31.823 0.065 0.000 0.990 86 V HN 0.217 nan 8.190 nan 0.000 0.444 87 V N 6.268 126.253 119.914 0.119 0.000 2.439 87 V HA 0.402 4.521 4.120 -0.002 0.000 0.282 87 V C -0.182 175.953 176.094 0.068 0.000 1.039 87 V CA -0.572 61.793 62.300 0.110 0.000 0.913 87 V CB 1.631 33.540 31.823 0.143 0.000 0.983 87 V HN 0.669 nan 8.190 nan 0.000 0.460 88 L N 5.698 126.949 121.223 0.046 0.000 2.262 88 L HA 0.457 4.796 4.340 -0.002 0.000 0.288 88 L C 0.004 176.903 176.870 0.048 0.000 1.035 88 L CA 0.323 55.171 54.840 0.014 0.000 0.820 88 L CB 0.727 42.764 42.059 -0.037 0.000 1.204 88 L HN 0.737 nan 8.230 nan 0.000 0.424 89 N N 5.730 124.473 118.700 0.072 0.000 2.438 89 N HA 0.344 5.083 4.740 -0.002 0.000 0.282 89 N C -1.354 174.194 175.510 0.063 0.000 1.037 89 N CA -0.546 52.567 53.050 0.104 0.000 0.942 89 N CB 0.990 39.579 38.487 0.170 0.000 1.136 89 N HN 0.638 nan 8.380 nan 0.000 0.481 90 L N 2.550 123.799 121.223 0.043 0.000 2.272 90 L HA 0.565 4.904 4.340 -0.002 0.000 0.289 90 L C -0.037 176.854 176.870 0.035 0.000 1.032 90 L CA -0.761 54.096 54.840 0.029 0.000 0.810 90 L CB 1.539 43.603 42.059 0.007 0.000 1.205 90 L HN 0.518 nan 8.230 nan 0.000 0.422 91 A N 1.766 124.612 122.820 0.043 0.000 2.340 91 A HA 0.565 4.884 4.320 -0.002 0.000 0.297 91 A C 0.270 177.868 177.584 0.023 0.000 1.195 91 A CA -0.417 51.640 52.037 0.034 0.000 0.769 91 A CB 1.127 20.176 19.000 0.081 0.000 1.163 91 A HN 0.728 nan 8.150 nan 0.000 0.472 92 S N 1.097 116.763 115.700 -0.056 0.000 2.730 92 S HA 0.603 5.072 4.470 -0.002 0.000 0.244 92 S C 0.610 175.029 174.600 -0.300 0.000 1.022 92 S CA 0.312 58.480 58.200 -0.053 0.000 1.014 92 S CB 0.004 63.203 63.200 -0.001 0.000 0.963 92 S HN 1.988 nan 8.310 nan 0.000 0.540 93 G N 0.306 108.691 108.800 -0.691 0.000 2.427 93 G HA2 0.396 4.355 3.960 -0.002 0.000 0.306 93 G HA3 0.396 4.355 3.960 -0.002 0.000 0.306 93 G C 0.082 174.404 174.900 -0.963 0.000 1.280 93 G CA 0.007 44.366 45.100 -1.234 0.000 0.837 93 G HN 0.101 nan 8.290 nan 0.000 0.482 94 V N -0.271 119.296 119.914 -0.579 0.000 2.261 94 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 94 V C 2.322 178.252 176.094 -0.273 0.000 1.047 94 V CA 2.260 64.381 62.300 -0.297 0.000 1.015 94 V CB -0.902 30.750 31.823 -0.286 0.000 0.642 94 V HN 0.594 nan 8.190 nan 0.000 0.446 95 Y N 1.159 121.374 120.300 -0.142 0.000 2.200 95 Y HA -0.027 4.522 4.550 -0.002 0.000 0.290 95 Y C 2.562 178.450 175.900 -0.021 0.000 1.137 95 Y CA 1.487 59.545 58.100 -0.071 0.000 1.163 95 Y CB -1.166 37.255 38.460 -0.064 0.000 0.988 95 Y HN 0.252 nan 8.280 nan 0.000 0.518 96 G N -0.164 108.686 108.800 0.084 0.000 2.459 96 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.217 96 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.217 96 G C 1.671 176.624 174.900 0.089 0.000 1.183 96 G CA 1.395 46.534 45.100 0.065 0.000 0.776 96 G HN 0.237 nan 8.290 nan 0.000 0.552 97 K N 0.828 121.239 120.400 0.018 0.000 2.057 97 K HA 0.030 4.349 4.320 -0.002 0.000 0.207 97 K C 2.537 179.167 176.600 0.050 0.000 1.049 97 K CA 1.693 58.020 56.287 0.066 0.000 0.931 97 K CB -1.022 31.549 32.500 0.118 0.000 0.714 97 K HN 0.182 nan 8.250 nan 0.000 0.440 98 G N -0.370 108.418 108.800 -0.020 0.000 2.442 98 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.219 98 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.219 98 G C 1.501 176.354 174.900 -0.078 0.000 1.141 98 G CA 0.789 45.809 45.100 -0.132 0.000 0.763 98 G HN 0.397 nan 8.290 nan 0.000 0.554 99 F N 2.271 122.220 119.950 -0.001 0.000 2.216 99 F HA 0.036 4.562 4.527 -0.002 0.000 0.300 99 F C 2.572 178.465 175.800 0.155 0.000 1.085 99 F CA 1.346 59.429 58.000 0.139 0.000 1.326 99 F CB -0.199 38.905 39.000 0.174 0.000 1.027 99 F HN 0.132 nan 8.300 nan 0.000 0.497 100 G N -1.195 107.734 108.800 0.215 0.000 2.450 100 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.220 100 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.220 100 G C 1.515 176.445 174.900 0.051 0.000 1.130 100 G CA 0.956 46.144 45.100 0.146 0.000 0.760 100 G HN 0.513 nan 8.290 nan 0.000 0.557 101 Y N -0.093 120.131 120.300 -0.128 0.000 2.200 101 Y HA -0.085 4.464 4.550 -0.002 0.000 0.290 101 Y C 2.481 178.307 175.900 -0.124 0.000 1.137 101 Y CA 1.397 59.393 58.100 -0.173 0.000 1.163 101 Y CB -0.052 38.232 38.460 -0.293 0.000 0.988 101 Y HN 0.225 nan 8.280 nan 0.000 0.518 102 W N -0.107 121.120 121.300 -0.121 0.000 2.418 102 W HA -0.051 4.608 4.660 -0.002 0.000 0.292 102 W C 2.661 179.053 176.519 -0.211 0.000 1.213 102 W CA 1.444 58.656 57.345 -0.222 0.000 1.283 102 W CB -1.353 27.913 29.460 -0.323 0.000 1.119 102 W HN 0.220 nan 8.180 nan 0.000 0.542 103 A N 0.553 123.339 122.820 -0.056 0.000 1.883 103 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 103 A C 1.998 179.592 177.584 0.017 0.000 1.186 103 A CA 2.553 54.617 52.037 0.045 0.000 0.624 103 A CB -0.784 18.293 19.000 0.128 0.000 0.822 103 A HN 0.132 nan 8.150 nan 0.000 0.444 104 K N -0.062 120.291 120.400 -0.078 0.000 2.211 104 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 104 K C 2.080 178.532 176.600 -0.247 0.000 1.050 104 K CA 1.444 57.641 56.287 -0.150 0.000 0.945 104 K CB -0.266 32.121 32.500 -0.187 0.000 0.732 104 K HN 0.487 nan 8.250 nan 0.000 0.451 105 R N -1.153 119.141 120.500 -0.344 0.000 2.152 105 R HA -0.140 4.199 4.340 -0.002 0.000 0.232 105 R C 0.890 176.815 176.300 -0.624 0.000 1.117 105 R CA 1.536 57.310 56.100 -0.543 0.000 0.981 105 R CB -0.047 29.849 30.300 -0.674 0.000 0.870 105 R HN 0.271 nan 8.270 nan 0.000 0.451 106 Y N -1.641 118.609 120.300 -0.083 0.000 2.430 106 Y HA 0.345 4.894 4.550 -0.002 0.000 0.248 106 Y C 0.135 176.004 175.900 -0.051 0.000 1.108 106 Y CA -0.133 57.931 58.100 -0.060 0.000 1.264 106 Y CB 1.080 39.508 38.460 -0.054 0.000 1.172 106 Y HN -0.080 nan 8.280 nan 0.000 0.520 107 S N 0.481 116.202 115.700 0.036 0.000 2.546 107 S HA 0.327 4.796 4.470 -0.002 0.000 0.272 107 S C -2.493 172.030 174.600 -0.127 0.000 1.140 107 S CA -1.417 56.771 58.200 -0.020 0.000 0.920 107 S CB 1.688 64.926 63.200 0.065 0.000 1.083 107 S HN -0.132 nan 8.310 nan 0.000 0.476 108 P HA 0.066 nan 4.420 nan 0.000 0.237 108 P C -0.403 176.697 177.300 -0.332 0.000 1.178 108 P CA 0.476 63.367 63.100 -0.350 0.000 0.766 108 P CB -0.220 31.206 31.700 -0.457 0.000 0.876 109 H N 0.696 119.773 119.070 0.011 0.000 2.741 109 H HA 0.414 4.969 4.556 -0.002 0.000 0.282 109 H C -0.288 175.049 175.328 0.015 0.000 1.122 109 H CA -0.721 55.336 56.048 0.015 0.000 1.293 109 H CB 0.825 30.603 29.762 0.027 0.000 1.415 109 H HN 0.029 nan 8.280 nan 0.000 0.472 110 L N 4.849 126.129 121.223 0.095 0.000 2.406 110 L HA 0.392 4.731 4.340 -0.002 0.000 0.272 110 L C -1.426 175.459 176.870 0.025 0.000 0.980 110 L CA -0.427 54.448 54.840 0.057 0.000 0.831 110 L CB 1.365 43.446 42.059 0.036 0.000 1.253 110 L HN 0.415 nan 8.230 nan 0.000 0.406 111 L N 3.824 125.045 121.223 -0.004 0.000 2.331 111 L HA 0.678 5.017 4.340 -0.002 0.000 0.275 111 L C -0.401 176.459 176.870 -0.017 0.000 1.022 111 L CA -0.570 54.236 54.840 -0.057 0.000 0.812 111 L CB 2.045 43.999 42.059 -0.175 0.000 1.257 111 L HN 0.614 nan 8.230 nan 0.000 0.435 112 E N 1.601 121.794 120.200 -0.011 0.000 2.340 112 E HA 0.563 4.912 4.350 -0.002 0.000 0.273 112 E C -1.557 175.052 176.600 0.016 0.000 0.891 112 E CA -0.632 55.780 56.400 0.019 0.000 0.757 112 E CB 2.494 32.219 29.700 0.042 0.000 1.231 112 E HN 0.423 nan 8.360 nan 0.000 0.439 113 I N 3.228 123.814 120.570 0.025 0.000 2.362 113 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 113 I C -0.663 175.482 176.117 0.047 0.000 0.994 113 I CA -0.361 60.957 61.300 0.031 0.000 1.158 113 I CB 1.529 39.543 38.000 0.023 0.000 1.315 113 I HN 0.406 nan 8.210 nan 0.000 0.451 114 E N 6.059 126.293 120.200 0.057 0.000 2.222 114 E HA 0.598 4.947 4.350 -0.002 0.000 0.267 114 E C -1.113 175.538 176.600 0.085 0.000 0.884 114 E CA -0.813 55.638 56.400 0.085 0.000 0.764 114 E CB 3.042 32.801 29.700 0.098 0.000 1.169 114 E HN 0.399 nan 8.360 nan 0.000 0.413 115 V N -0.387 119.593 119.914 0.110 0.000 3.001 115 V HA 0.644 4.763 4.120 -0.002 0.000 0.314 115 V C -2.696 173.503 176.094 0.175 0.000 1.099 115 V CA -2.920 59.441 62.300 0.101 0.000 0.989 115 V CB 1.340 33.203 31.823 0.067 0.000 1.040 115 V HN 0.443 nan 8.190 nan 0.000 0.434 116 P HA 0.112 nan 4.420 nan 0.000 0.269 116 P C -0.511 176.976 177.300 0.311 0.000 1.211 116 P CA 0.259 63.454 63.100 0.158 0.000 0.781 116 P CB 0.053 31.777 31.700 0.040 0.000 0.877 117 Y N 1.075 121.447 120.300 0.120 0.000 2.471 117 Y HA 0.020 4.569 4.550 -0.002 0.000 0.321 117 Y C 1.399 177.495 175.900 0.326 0.000 1.195 117 Y CA 0.126 58.358 58.100 0.219 0.000 1.272 117 Y CB -1.319 37.297 38.460 0.260 0.000 1.097 117 Y HN 0.384 nan 8.280 nan 0.000 0.507 118 N N -1.118 117.666 118.700 0.140 0.000 2.197 118 N HA 0.038 4.777 4.740 -0.002 0.000 0.228 118 N C -0.128 175.310 175.510 -0.120 0.000 1.212 118 N CA 0.029 52.952 53.050 -0.211 0.000 0.883 118 N CB 0.299 38.132 38.487 -1.092 0.000 1.107 118 N HN 0.240 nan 8.380 nan 0.000 0.519 119 E N 0.057 120.252 120.200 -0.010 0.000 2.281 119 E HA 0.742 5.091 4.350 -0.002 0.000 0.257 119 E C -0.921 175.692 176.600 0.022 0.000 0.971 119 E CA -1.216 55.178 56.400 -0.010 0.000 0.839 119 E CB 1.901 31.599 29.700 -0.003 0.000 1.238 119 E HN 0.241 nan 8.360 nan 0.000 0.412 120 A N 1.195 124.023 122.820 0.013 0.000 2.337 120 A HA 0.469 4.787 4.320 -0.002 0.000 0.331 120 A C -0.342 177.255 177.584 0.021 0.000 1.137 120 A CA -0.714 51.336 52.037 0.021 0.000 0.807 120 A CB 0.590 19.601 19.000 0.018 0.000 1.250 120 A HN 0.438 nan 8.150 nan 0.000 0.468 121 I N 1.858 122.443 120.570 0.024 0.000 2.683 121 I HA -0.009 4.160 4.170 -0.002 0.000 0.286 121 I C 0.154 176.282 176.117 0.017 0.000 1.175 121 I CA 0.406 61.719 61.300 0.021 0.000 1.429 121 I CB 0.161 38.173 38.000 0.019 0.000 1.371 121 I HN 0.637 nan 8.210 nan 0.000 0.569 122 D N 9.021 129.430 120.400 0.015 0.000 2.316 122 D HA 0.228 4.867 4.640 -0.002 0.000 0.245 122 D C -1.747 174.559 176.300 0.011 0.000 1.171 122 D CA -2.154 51.853 54.000 0.012 0.000 0.856 122 D CB 1.679 42.486 40.800 0.011 0.000 1.090 122 D HN 0.171 nan 8.370 nan 0.000 0.476 123 P HA -0.156 nan 4.420 nan 0.000 0.219 123 P C 1.186 178.492 177.300 0.010 0.000 1.146 123 P CA 1.022 64.127 63.100 0.008 0.000 0.808 123 P CB 0.250 31.954 31.700 0.007 0.000 0.779 124 Q N -0.344 119.463 119.800 0.011 0.000 2.124 124 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 124 Q C 2.036 178.046 176.000 0.016 0.000 0.977 124 Q CA 1.781 57.592 55.803 0.013 0.000 0.850 124 Q CB -0.653 28.092 28.738 0.012 0.000 0.901 124 Q HN 0.119 nan 8.270 nan 0.000 0.429 125 A N -0.288 122.542 122.820 0.016 0.000 1.902 125 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 125 A C 2.194 179.790 177.584 0.021 0.000 1.181 125 A CA 1.517 53.567 52.037 0.021 0.000 0.623 125 A CB -0.741 18.272 19.000 0.020 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 V N -0.005 119.917 119.914 0.013 0.000 2.287 126 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 126 V C 3.068 179.166 176.094 0.007 0.000 1.053 126 V CA 2.048 64.350 62.300 0.004 0.000 1.027 126 V CB -1.417 30.404 31.823 -0.004 0.000 0.646 126 V HN 0.616 nan 8.190 nan 0.000 0.447 127 A N 0.009 122.838 122.820 0.015 0.000 1.908 127 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 127 A C 1.989 179.596 177.584 0.038 0.000 1.181 127 A CA 2.213 54.265 52.037 0.026 0.000 0.627 127 A CB -0.693 18.322 19.000 0.025 0.000 0.818 127 A HN 0.555 nan 8.150 nan 0.000 0.445 128 D N -1.096 119.325 120.400 0.035 0.000 2.117 128 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 128 D C 1.838 178.176 176.300 0.063 0.000 0.982 128 D CA 1.696 55.721 54.000 0.042 0.000 0.828 128 D CB -0.368 40.453 40.800 0.035 0.000 0.967 128 D HN 0.421 nan 8.370 nan 0.000 0.464 129 M N 0.218 119.860 119.600 0.069 0.000 2.086 129 M HA -0.066 4.413 4.480 -0.002 0.000 0.261 129 M C 1.871 178.254 176.300 0.138 0.000 1.067 129 M CA 1.269 56.641 55.300 0.121 0.000 1.116 129 M CB -0.342 32.297 32.600 0.066 0.000 1.348 129 M HN -0.052 nan 8.290 nan 0.000 0.407 130 L N -0.430 120.819 121.223 0.042 0.000 2.046 130 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 130 L C 2.548 179.537 176.870 0.199 0.000 1.077 130 L CA 1.677 56.514 54.840 -0.004 0.000 0.747 130 L CB -0.873 41.131 42.059 -0.093 0.000 0.896 130 L HN 0.367 nan 8.230 nan 0.000 0.432 131 K N 0.409 120.893 120.400 0.139 0.000 2.057 131 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 131 K C 2.053 178.688 176.600 0.059 0.000 1.049 131 K CA 1.421 57.771 56.287 0.106 0.000 0.931 131 K CB -0.092 32.444 32.500 0.059 0.000 0.714 131 K HN 0.279 nan 8.250 nan 0.000 0.440 132 A N 0.199 123.034 122.820 0.025 0.000 2.066 132 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 132 A C 0.306 177.687 177.584 -0.338 0.000 1.157 132 A CA 0.840 52.795 52.037 -0.137 0.000 0.670 132 A CB -0.140 18.775 19.000 -0.141 0.000 0.804 132 A HN 0.373 nan 8.150 nan 0.000 0.453 133 H N -1.048 118.071 119.070 0.082 0.000 2.380 133 H HA 0.188 4.744 4.556 -0.002 0.000 0.231 133 H C -2.168 173.274 175.328 0.190 0.000 1.415 133 H CA -1.483 54.620 56.048 0.092 0.000 1.433 133 H CB 0.781 30.576 29.762 0.055 0.000 1.544 133 H HN 0.266 nan 8.280 nan 0.000 0.503 134 P HA -0.179 nan 4.420 nan 0.000 0.223 134 P C 1.521 178.931 177.300 0.182 0.000 1.144 134 P CA 0.994 64.199 63.100 0.176 0.000 0.783 134 P CB 0.375 32.093 31.700 0.031 0.000 0.771 135 E N 0.462 120.769 120.200 0.179 0.000 2.338 135 E HA -0.108 4.241 4.350 -0.002 0.000 0.197 135 E C 0.750 177.456 176.600 0.176 0.000 1.007 135 E CA 0.171 56.653 56.400 0.137 0.000 0.849 135 E CB -0.916 28.835 29.700 0.086 0.000 0.774 135 E HN 0.281 nan 8.360 nan 0.000 0.506 136 I N 2.852 123.572 120.570 0.250 0.000 2.668 136 I HA -0.099 4.070 4.170 -0.002 0.000 0.285 136 I C 1.412 177.683 176.117 0.257 0.000 1.168 136 I CA 0.957 62.364 61.300 0.178 0.000 1.424 136 I CB 0.860 38.859 38.000 -0.001 0.000 1.377 136 I HN 0.135 nan 8.210 nan 0.000 0.560 137 T N 2.001 116.669 114.554 0.191 0.000 2.954 137 T HA 0.279 4.628 4.350 -0.002 0.000 0.252 137 T C 0.235 175.098 174.700 0.271 0.000 0.983 137 T CA -0.131 62.112 62.100 0.238 0.000 0.941 137 T CB 0.354 69.348 68.868 0.210 0.000 1.141 137 T HN 0.247 nan 8.240 nan 0.000 0.500 138 V N 1.812 121.839 119.914 0.189 0.000 2.686 138 V HA 0.681 4.800 4.120 -0.002 0.000 0.306 138 V C -1.060 175.101 176.094 0.112 0.000 1.065 138 V CA -0.900 61.508 62.300 0.181 0.000 0.894 138 V CB 2.287 34.202 31.823 0.153 0.000 1.004 138 V HN 0.227 nan 8.190 nan 0.000 0.424 139 V N 3.351 123.316 119.914 0.085 0.000 2.588 139 V HA 0.700 4.819 4.120 -0.002 0.000 0.304 139 V C -0.085 176.009 176.094 0.000 0.000 1.042 139 V CA -0.482 61.836 62.300 0.031 0.000 0.877 139 V CB 2.271 34.088 31.823 -0.010 0.000 0.996 139 V HN 0.993 nan 8.190 nan 0.000 0.425 140 S N 3.424 119.111 115.700 -0.021 0.000 2.503 140 S HA 0.900 5.369 4.470 -0.002 0.000 0.301 140 S C -0.835 173.681 174.600 -0.141 0.000 1.087 140 S CA -0.807 57.294 58.200 -0.166 0.000 1.042 140 S CB 2.077 65.114 63.200 -0.271 0.000 1.043 140 S HN 0.817 nan 8.310 nan 0.000 0.489 141 V N 1.211 121.007 119.914 -0.197 0.000 3.087 141 V HA 0.636 4.755 4.120 -0.002 0.000 0.306 141 V C -1.237 174.776 176.094 -0.135 0.000 1.187 141 V CA -0.734 61.497 62.300 -0.116 0.000 0.999 141 V CB 1.885 33.667 31.823 -0.068 0.000 1.049 141 V HN 1.295 nan 8.190 nan 0.000 0.431 142 C N 4.676 123.937 119.300 -0.066 0.000 2.303 142 C HA 0.510 4.969 4.460 -0.002 0.000 0.326 142 C C 1.411 176.420 174.990 0.031 0.000 1.285 142 C CA 0.033 59.022 59.018 -0.048 0.000 1.675 142 C CB 0.124 27.853 27.740 -0.019 0.000 2.289 142 C HN 1.127 nan 8.230 nan 0.000 0.512 143 H N 2.201 121.211 119.070 -0.099 0.000 2.268 143 H HA -0.055 4.500 4.556 -0.002 0.000 0.304 143 H C 0.080 175.425 175.328 0.028 0.000 1.064 143 H CA 1.435 57.453 56.048 -0.050 0.000 1.316 143 H CB 0.010 29.727 29.762 -0.075 0.000 1.386 143 H HN 0.731 nan 8.280 nan 0.000 0.496 144 H N 0.877 119.846 119.070 -0.168 0.000 2.685 144 H HA 0.153 4.708 4.556 -0.002 0.000 0.307 144 H C -1.308 173.956 175.328 -0.106 0.000 1.017 144 H CA -1.042 54.886 56.048 -0.200 0.000 1.237 144 H CB 0.294 29.897 29.762 -0.265 0.000 1.409 144 H HN 0.230 nan 8.280 nan 0.000 0.488 145 D N 4.102 124.498 120.400 -0.007 0.000 2.470 145 D HA 0.038 4.677 4.640 -0.002 0.000 0.226 145 D C 0.646 176.862 176.300 -0.141 0.000 1.196 145 D CA 0.101 54.064 54.000 -0.062 0.000 0.979 145 D CB 0.627 41.414 40.800 -0.021 0.000 1.059 145 D HN 0.714 nan 8.370 nan 0.000 0.515 146 T N 2.568 116.905 114.554 -0.361 0.000 2.699 146 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 146 T C -0.974 173.658 174.700 -0.113 0.000 1.036 146 T CA 0.800 62.605 62.100 -0.491 0.000 1.147 146 T CB -0.840 67.764 68.868 -0.440 0.000 0.862 146 T HN 0.402 nan 8.240 nan 0.000 0.446 147 P HA 0.086 nan 4.420 nan 0.000 0.231 147 P C 1.021 178.291 177.300 -0.050 0.000 1.158 147 P CA 0.857 63.932 63.100 -0.042 0.000 0.763 147 P CB -0.021 31.642 31.700 -0.062 0.000 0.805 148 S N -2.359 113.361 115.700 0.034 0.000 2.526 148 S HA 0.306 4.775 4.470 -0.002 0.000 0.220 148 S C 1.473 176.233 174.600 0.266 0.000 1.017 148 S CA 0.345 58.652 58.200 0.178 0.000 0.930 148 S CB -0.144 63.222 63.200 0.278 0.000 0.856 148 S HN 0.265 nan 8.310 nan 0.000 0.497 149 G N 3.174 112.109 108.800 0.226 0.000 2.249 149 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.273 149 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.273 149 G C 0.167 175.215 174.900 0.247 0.000 1.036 149 G CA 0.761 46.055 45.100 0.323 0.000 0.824 149 G HN 0.706 nan 8.290 nan 0.000 0.504 150 T N -2.183 112.524 114.554 0.254 0.000 2.932 150 T HA 0.798 5.147 4.350 -0.002 0.000 0.289 150 T C -0.280 174.486 174.700 0.111 0.000 1.039 150 T CA -1.206 60.977 62.100 0.138 0.000 1.024 150 T CB 2.722 71.663 68.868 0.122 0.000 1.090 150 T HN 0.314 nan 8.240 nan 0.000 0.496 151 I N 2.415 122.992 120.570 0.012 0.000 2.433 151 I HA 0.425 4.594 4.170 -0.002 0.000 0.292 151 I C -0.346 175.790 176.117 0.033 0.000 1.001 151 I CA -0.967 60.313 61.300 -0.033 0.000 1.119 151 I CB 1.782 39.708 38.000 -0.123 0.000 1.289 151 I HN 0.685 nan 8.210 nan 0.000 0.438 152 N N 7.129 125.883 118.700 0.090 0.000 2.509 152 N HA 0.364 5.103 4.740 -0.002 0.000 0.287 152 N C -2.316 173.273 175.510 0.131 0.000 1.121 152 N CA -1.351 51.758 53.050 0.098 0.000 0.977 152 N CB 1.319 39.856 38.487 0.083 0.000 1.167 152 N HN 0.298 nan 8.380 nan 0.000 0.476 153 P HA 0.147 nan 4.420 nan 0.000 0.244 153 P C 0.960 178.266 177.300 0.009 0.000 1.769 153 P CA -0.137 62.989 63.100 0.043 0.000 1.102 153 P CB -0.511 31.203 31.700 0.023 0.000 1.937 154 I N -1.671 118.883 120.570 -0.025 0.000 2.676 154 I HA -0.094 4.075 4.170 -0.002 0.000 0.259 154 I C 0.978 177.050 176.117 -0.076 0.000 1.194 154 I CA 1.089 62.339 61.300 -0.084 0.000 1.473 154 I CB -0.546 37.333 38.000 -0.202 0.000 1.096 154 I HN -0.086 nan 8.210 nan 0.000 0.443 155 D N 2.213 122.570 120.400 -0.072 0.000 2.123 155 D HA -0.052 4.587 4.640 -0.002 0.000 0.200 155 D C 2.442 178.727 176.300 -0.025 0.000 0.976 155 D CA 1.809 55.781 54.000 -0.046 0.000 0.831 155 D CB -0.101 40.676 40.800 -0.038 0.000 0.974 155 D HN 0.488 nan 8.370 nan 0.000 0.469 156 A N 0.683 123.493 122.820 -0.016 0.000 1.898 156 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 156 A C 2.359 179.938 177.584 -0.008 0.000 1.181 156 A CA 0.849 52.882 52.037 -0.007 0.000 0.620 156 A CB -0.746 18.253 19.000 -0.002 0.000 0.819 156 A HN 0.173 nan 8.150 nan 0.000 0.442 157 I N -0.174 120.389 120.570 -0.011 0.000 2.163 157 I HA -0.240 3.929 4.170 -0.002 0.000 0.243 157 I C 2.711 178.820 176.117 -0.014 0.000 1.085 157 I CA 1.264 62.557 61.300 -0.012 0.000 1.347 157 I CB -0.637 37.353 38.000 -0.015 0.000 1.044 157 I HN 0.400 nan 8.210 nan 0.000 0.408 158 G N 0.315 109.103 108.800 -0.020 0.000 2.442 158 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 158 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 158 G C 1.835 176.729 174.900 -0.010 0.000 1.141 158 G CA 0.853 45.943 45.100 -0.017 0.000 0.763 158 G HN 0.509 nan 8.290 nan 0.000 0.554 159 A N 0.522 123.337 122.820 -0.009 0.000 1.930 159 A HA 0.141 4.460 4.320 -0.002 0.000 0.217 159 A C 2.428 180.016 177.584 0.007 0.000 1.175 159 A CA 1.171 53.206 52.037 -0.003 0.000 0.627 159 A CB -0.351 18.647 19.000 -0.003 0.000 0.815 159 A HN 0.354 nan 8.150 nan 0.000 0.443 160 L N -0.558 120.671 121.223 0.009 0.000 2.046 160 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 160 L C 2.492 179.384 176.870 0.038 0.000 1.077 160 L CA 1.078 55.931 54.840 0.022 0.000 0.747 160 L CB -0.616 41.451 42.059 0.013 0.000 0.896 160 L HN 0.236 nan 8.230 nan 0.000 0.432 161 V N -1.098 118.826 119.914 0.017 0.000 2.358 161 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 161 V C 2.699 178.821 176.094 0.047 0.000 1.047 161 V CA 1.956 64.269 62.300 0.022 0.000 1.035 161 V CB -0.279 31.541 31.823 -0.005 0.000 0.658 161 V HN 0.464 nan 8.190 nan 0.000 0.452 162 S N -0.008 115.700 115.700 0.014 0.000 2.368 162 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 162 S C 2.160 176.765 174.600 0.008 0.000 1.030 162 S CA 1.659 59.854 58.200 -0.008 0.000 0.999 162 S CB -0.339 62.849 63.200 -0.020 0.000 0.844 162 S HN 0.607 nan 8.310 nan 0.000 0.459 163 A N 0.371 123.208 122.820 0.028 0.000 1.908 163 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 163 A C 1.952 179.563 177.584 0.046 0.000 1.181 163 A CA 2.171 54.225 52.037 0.028 0.000 0.627 163 A CB -1.375 17.644 19.000 0.032 0.000 0.818 163 A HN 0.842 nan 8.150 nan 0.000 0.445 164 H N -1.264 117.798 119.070 -0.013 0.000 2.421 164 H HA 0.122 4.677 4.556 -0.002 0.000 0.298 164 H C 1.416 176.736 175.328 -0.015 0.000 1.087 164 H CA 1.990 58.036 56.048 -0.004 0.000 1.330 164 H CB -0.110 29.657 29.762 0.009 0.000 1.388 164 H HN 0.658 nan 8.280 nan 0.000 0.526 165 G N -1.332 107.497 108.800 0.049 0.000 2.148 165 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.203 165 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.203 165 G C 0.295 175.187 174.900 -0.014 0.000 0.993 165 G CA 0.248 45.328 45.100 -0.034 0.000 0.661 165 G HN 0.752 nan 8.290 nan 0.000 0.518 166 A N -0.646 122.241 122.820 0.111 0.000 2.257 166 A HA 0.814 5.133 4.320 -0.002 0.000 0.289 166 A C -0.102 177.443 177.584 -0.065 0.000 1.095 166 A CA -0.515 51.588 52.037 0.110 0.000 0.836 166 A CB 0.576 19.690 19.000 0.189 0.000 1.111 166 A HN 0.608 nan 8.150 nan 0.000 0.497 167 Y N -0.787 119.547 120.300 0.057 0.000 2.301 167 Y HA 0.477 5.026 4.550 -0.002 0.000 0.325 167 Y C 0.073 175.980 175.900 0.011 0.000 1.203 167 Y CA -0.026 58.090 58.100 0.028 0.000 1.255 167 Y CB 1.220 39.694 38.460 0.024 0.000 1.232 167 Y HN 0.524 nan 8.280 nan 0.000 0.501 168 L N 4.401 125.700 121.223 0.127 0.000 2.333 168 L HA 0.594 4.933 4.340 -0.002 0.000 0.280 168 L C -1.238 175.645 176.870 0.022 0.000 1.004 168 L CA -0.404 54.465 54.840 0.048 0.000 0.820 168 L CB 0.803 42.870 42.059 0.012 0.000 1.247 168 L HN 0.497 nan 8.230 nan 0.000 0.416 169 I N 5.731 126.272 120.570 -0.048 0.000 2.339 169 I HA 0.453 4.622 4.170 -0.002 0.000 0.290 169 I C -0.812 175.170 176.117 -0.224 0.000 0.994 169 I CA -0.780 60.436 61.300 -0.139 0.000 1.191 169 I CB 1.715 39.581 38.000 -0.223 0.000 1.343 169 I HN 0.247 nan 8.210 nan 0.000 0.458 170 V N 4.723 124.519 119.914 -0.196 0.000 2.495 170 V HA 0.261 4.380 4.120 -0.002 0.000 0.298 170 V C -0.392 175.496 176.094 -0.342 0.000 1.031 170 V CA -0.617 61.537 62.300 -0.243 0.000 0.871 170 V CB 2.021 33.737 31.823 -0.178 0.000 0.988 170 V HN 0.637 nan 8.190 nan 0.000 0.432 171 D N 4.257 124.474 120.400 -0.305 0.000 2.396 171 D HA 0.480 5.119 4.640 -0.002 0.000 0.225 171 D C 0.324 176.449 176.300 -0.291 0.000 1.121 171 D CA -0.289 53.541 54.000 -0.284 0.000 0.853 171 D CB 1.672 42.356 40.800 -0.194 0.000 1.043 171 D HN 0.644 nan 8.370 nan 0.000 0.500 172 A N 3.788 126.346 122.820 -0.436 0.000 2.701 172 A HA 0.241 4.560 4.320 -0.002 0.000 0.297 172 A C 1.649 179.124 177.584 -0.181 0.000 1.197 172 A CA -0.326 51.524 52.037 -0.311 0.000 0.963 172 A CB 0.046 18.681 19.000 -0.608 0.000 1.175 172 A HN 0.442 nan 8.150 nan 0.000 0.531 173 V N 0.759 120.548 119.914 -0.208 0.000 2.332 173 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 173 V C 2.428 178.467 176.094 -0.091 0.000 1.055 173 V CA 2.584 64.789 62.300 -0.158 0.000 1.038 173 V CB -0.392 31.300 31.823 -0.219 0.000 0.651 173 V HN 0.830 nan 8.190 nan 0.000 0.450 174 S N -1.144 114.491 115.700 -0.110 0.000 2.568 174 S HA 0.113 4.582 4.470 -0.002 0.000 0.232 174 S C 1.427 176.094 174.600 0.112 0.000 0.975 174 S CA 0.333 58.520 58.200 -0.022 0.000 0.949 174 S CB 0.429 63.533 63.200 -0.160 0.000 0.829 174 S HN 0.661 nan 8.310 nan 0.000 0.479 175 S N 0.240 115.965 115.700 0.042 0.000 2.731 175 S HA 0.348 4.817 4.470 -0.002 0.000 0.244 175 S C 0.183 174.768 174.600 -0.025 0.000 1.084 175 S CA -0.526 57.658 58.200 -0.027 0.000 0.877 175 S CB -0.797 62.350 63.200 -0.089 0.000 0.798 175 S HN 0.408 nan 8.310 nan 0.000 0.496 176 F N 4.095 124.019 119.950 -0.044 0.000 2.608 176 F HA 0.421 4.946 4.527 -0.002 0.000 0.380 176 F C 1.548 177.294 175.800 -0.089 0.000 1.083 176 F CA 1.527 59.503 58.000 -0.040 0.000 1.266 176 F CB 0.160 39.185 39.000 0.042 0.000 1.076 176 F HN 0.562 nan 8.300 nan 0.000 0.574 177 G N 3.511 111.670 108.800 -1.068 0.000 2.225 177 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.254 177 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.254 177 G C 0.962 175.755 174.900 -0.178 0.000 0.988 177 G CA 0.320 44.994 45.100 -0.711 0.000 0.625 177 G HN 1.459 nan 8.290 nan 0.000 0.527 178 G N -0.176 108.414 108.800 -0.350 0.000 3.062 178 G HA2 0.625 4.584 3.960 -0.002 0.000 0.228 178 G HA3 0.625 4.584 3.960 -0.002 0.000 0.228 178 G C 0.459 175.141 174.900 -0.363 0.000 1.094 178 G CA 1.029 45.724 45.100 -0.675 0.000 0.782 178 G HN 1.317 nan 8.290 nan 0.000 0.541 179 M N -2.289 116.977 119.600 -0.556 0.000 2.773 179 M HA 0.514 4.993 4.480 -0.002 0.000 0.270 179 M C -1.527 173.832 176.300 -1.567 0.000 1.238 179 M CA -0.982 53.855 55.300 -0.772 0.000 0.832 179 M CB 1.583 33.948 32.600 -0.391 0.000 1.672 179 M HN -0.207 nan 8.290 nan 0.000 0.480 180 K N 1.625 121.127 120.400 -1.496 0.000 2.382 180 K HA 0.319 4.638 4.320 -0.002 0.000 0.286 180 K C -1.141 175.048 176.600 -0.685 0.000 1.062 180 K CA 0.662 56.048 56.287 -1.502 0.000 1.000 180 K CB 0.241 32.270 32.500 -0.785 0.000 0.954 180 K HN 0.730 nan 8.250 nan 0.000 0.470 181 T N 3.760 117.881 114.554 -0.723 0.000 3.159 181 T HA 0.347 4.696 4.350 -0.002 0.000 0.343 181 T C -2.043 172.300 174.700 -0.594 0.000 1.364 181 T CA -0.798 61.093 62.100 -0.348 0.000 1.102 181 T CB 0.565 69.425 68.868 -0.012 0.000 1.263 181 T HN 0.771 nan 8.240 nan 0.000 0.477 182 H N 2.722 121.792 119.070 0.001 0.000 3.046 182 H HA 0.387 4.942 4.556 -0.002 0.000 0.361 182 H C -2.186 172.793 175.328 -0.583 0.000 1.235 182 H CA -1.444 54.478 56.048 -0.210 0.000 1.146 182 H CB 1.713 31.451 29.762 -0.039 0.000 1.859 182 H HN 0.254 nan 8.280 nan 0.000 0.548 183 P HA -0.211 nan 4.420 nan 0.000 0.216 183 P C 0.616 177.776 177.300 -0.232 0.000 1.157 183 P CA 1.689 64.371 63.100 -0.696 0.000 0.880 183 P CB 0.366 31.756 31.700 -0.515 0.000 0.791 184 E N -1.321 118.794 120.200 -0.142 0.000 2.358 184 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 184 E C 1.469 178.046 176.600 -0.038 0.000 1.010 184 E CA 0.552 56.910 56.400 -0.070 0.000 0.856 184 E CB -0.469 29.197 29.700 -0.057 0.000 0.795 184 E HN 0.275 nan 8.360 nan 0.000 0.504 185 D N -0.190 120.200 120.400 -0.016 0.000 2.182 185 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 185 D C 1.578 177.866 176.300 -0.019 0.000 0.986 185 D CA 1.140 55.143 54.000 0.005 0.000 0.847 185 D CB -0.195 40.633 40.800 0.045 0.000 0.942 185 D HN 0.405 nan 8.370 nan 0.000 0.467 186 C N -1.141 118.141 119.300 -0.029 0.000 3.125 186 C HA 0.391 4.850 4.460 -0.002 0.000 0.284 186 C C 0.302 175.283 174.990 -0.015 0.000 1.386 186 C CA -0.867 58.136 59.018 -0.025 0.000 1.763 186 C CB -0.227 27.495 27.740 -0.029 0.000 2.377 186 C HN -0.019 nan 8.230 nan 0.000 0.620 187 K N 0.671 121.058 120.400 -0.021 0.000 3.077 187 K HA -0.189 4.130 4.320 -0.002 0.000 0.264 187 K C 0.404 176.999 176.600 -0.008 0.000 1.008 187 K CA 1.168 57.443 56.287 -0.020 0.000 0.740 187 K CB -2.112 30.376 32.500 -0.021 0.000 1.273 187 K HN 1.022 nan 8.250 nan 0.000 0.477 188 A N 0.728 123.551 122.820 0.006 0.000 2.440 188 A HA 0.149 4.468 4.320 -0.002 0.000 0.251 188 A C 1.222 178.822 177.584 0.026 0.000 1.089 188 A CA 0.003 52.065 52.037 0.043 0.000 0.779 188 A CB 0.303 19.391 19.000 0.147 0.000 1.022 188 A HN 0.256 nan 8.150 nan 0.000 0.492 189 D N 1.112 121.537 120.400 0.042 0.000 2.262 189 D HA 0.124 4.763 4.640 -0.002 0.000 0.212 189 D C 0.114 176.415 176.300 0.001 0.000 0.964 189 D CA 1.282 55.315 54.000 0.056 0.000 0.875 189 D CB 0.281 41.191 40.800 0.183 0.000 0.996 189 D HN 0.541 nan 8.370 nan 0.000 0.497 190 I N 0.467 121.037 120.570 0.000 0.000 2.466 190 I HA 0.204 4.373 4.170 -0.002 0.000 0.289 190 I C -1.366 174.762 176.117 0.019 0.000 1.026 190 I CA -0.911 60.366 61.300 -0.038 0.000 1.078 190 I CB 2.325 40.276 38.000 -0.081 0.000 1.249 190 I HN -0.167 nan 8.210 nan 0.000 0.429 191 Y N 6.976 127.200 120.300 -0.128 0.000 2.338 191 Y HA 0.563 5.112 4.550 -0.002 0.000 0.328 191 Y C -1.079 174.734 175.900 -0.145 0.000 0.965 191 Y CA -0.683 57.338 58.100 -0.132 0.000 1.208 191 Y CB 1.301 39.684 38.460 -0.130 0.000 1.132 191 Y HN 0.236 nan 8.280 nan 0.000 0.469 192 V N 6.440 126.179 119.914 -0.293 0.000 2.370 192 V HA 0.537 4.656 4.120 -0.002 0.000 0.279 192 V C 0.092 176.001 176.094 -0.308 0.000 1.029 192 V CA -0.124 62.043 62.300 -0.221 0.000 0.870 192 V CB 1.124 32.855 31.823 -0.153 0.000 0.984 192 V HN 0.904 nan 8.190 nan 0.000 0.451 193 T N 2.754 117.186 114.554 -0.203 0.000 2.654 193 T HA 0.896 5.245 4.350 -0.002 0.000 0.289 193 T C -0.401 174.235 174.700 -0.107 0.000 1.062 193 T CA 0.103 62.104 62.100 -0.165 0.000 1.041 193 T CB 2.023 70.805 68.868 -0.145 0.000 1.417 193 T HN 1.089 nan 8.240 nan 0.000 0.510 194 G N 0.460 109.227 108.800 -0.056 0.000 2.576 194 G HA2 0.558 4.517 3.960 -0.002 0.000 0.290 194 G HA3 0.558 4.517 3.960 -0.002 0.000 0.290 194 G C -2.754 172.151 174.900 0.008 0.000 1.442 194 G CA -0.798 44.277 45.100 -0.042 0.000 0.792 194 G HN 0.463 nan 8.290 nan 0.000 0.491 195 P HA 0.070 nan 4.420 nan 0.000 0.255 195 P C 0.564 177.882 177.300 0.030 0.000 1.248 195 P CA 0.143 63.264 63.100 0.036 0.000 0.807 195 P CB -0.186 31.534 31.700 0.033 0.000 1.150 196 N N -1.145 117.561 118.700 0.009 0.000 2.314 196 N HA 0.047 4.786 4.740 -0.002 0.000 0.200 196 N C 1.094 176.600 175.510 -0.006 0.000 1.135 196 N CA -0.190 52.860 53.050 0.000 0.000 0.835 196 N CB 0.151 38.634 38.487 -0.007 0.000 0.989 196 N HN -0.095 nan 8.380 nan 0.000 0.478 197 K N 0.144 120.547 120.400 0.005 0.000 4.450 197 K HA 0.251 4.570 4.320 -0.002 0.000 0.247 197 K C 1.345 177.970 176.600 0.042 0.000 1.242 197 K CA -0.015 56.277 56.287 0.010 0.000 1.820 197 K CB -0.897 31.603 32.500 0.001 0.000 2.701 197 K HN 0.042 nan 8.250 nan 0.000 0.569 198 C N 2.308 121.650 119.300 0.070 0.000 2.419 198 C HA 0.030 4.489 4.460 -0.002 0.000 0.281 198 C C 2.641 177.724 174.990 0.155 0.000 1.336 198 C CA 0.611 59.716 59.018 0.145 0.000 1.770 198 C CB -1.032 26.715 27.740 0.012 0.000 1.929 198 C HN 0.318 nan 8.230 nan 0.000 0.509 199 L N 0.626 121.902 121.223 0.088 0.000 2.552 199 L HA 0.145 4.484 4.340 -0.002 0.000 0.227 199 L C 1.851 178.865 176.870 0.239 0.000 1.146 199 L CA 0.966 55.889 54.840 0.138 0.000 0.858 199 L CB -0.740 41.352 42.059 0.055 0.000 0.969 199 L HN 0.519 nan 8.230 nan 0.000 0.451 200 G N 0.590 109.438 108.800 0.081 0.000 2.225 200 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.264 200 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.264 200 G C 0.124 175.062 174.900 0.064 0.000 1.060 200 G CA 0.207 45.266 45.100 -0.069 0.000 0.833 200 G HN 0.522 nan 8.290 nan 0.000 0.498 201 A N -0.141 122.718 122.820 0.066 0.000 2.350 201 A HA 1.017 5.336 4.320 -0.002 0.000 0.318 201 A C -1.820 175.779 177.584 0.025 0.000 1.132 201 A CA -1.375 50.699 52.037 0.062 0.000 0.811 201 A CB 1.929 20.971 19.000 0.070 0.000 1.313 201 A HN 0.202 nan 8.150 nan 0.000 0.454 202 P HA 0.366 nan 4.420 nan 0.000 0.275 202 P C -2.761 174.546 177.300 0.011 0.000 1.266 202 P CA -1.371 61.736 63.100 0.013 0.000 0.793 202 P CB -0.663 31.048 31.700 0.018 0.000 1.074 203 P HA 0.286 nan 4.420 nan 0.000 0.275 203 P C 0.673 177.980 177.300 0.012 0.000 1.227 203 P CA 0.546 63.651 63.100 0.007 0.000 0.781 203 P CB 0.234 31.940 31.700 0.010 0.000 0.906 204 G N 1.325 110.127 108.800 0.004 0.000 3.827 204 G HA2 0.002 3.961 3.960 -0.002 0.000 0.218 204 G HA3 0.002 3.961 3.960 -0.002 0.000 0.218 204 G C -0.514 174.374 174.900 -0.021 0.000 0.892 204 G CA -0.276 44.830 45.100 0.010 0.000 0.857 204 G HN 0.392 nan 8.290 nan 0.000 0.508 205 L N 1.328 122.518 121.223 -0.056 0.000 2.333 205 L HA 0.775 5.114 4.340 -0.002 0.000 0.263 205 L C -0.518 176.277 176.870 -0.124 0.000 1.014 205 L CA -0.890 53.869 54.840 -0.135 0.000 0.820 205 L CB 2.509 44.471 42.059 -0.161 0.000 1.352 205 L HN -0.015 nan 8.230 nan 0.000 0.421 206 T N 1.952 116.403 114.554 -0.172 0.000 2.829 206 T HA 0.622 4.971 4.350 -0.002 0.000 0.280 206 T C -0.457 174.156 174.700 -0.146 0.000 0.999 206 T CA -0.476 61.542 62.100 -0.138 0.000 0.983 206 T CB 1.450 70.240 68.868 -0.130 0.000 0.968 206 T HN 0.353 nan 8.240 nan 0.000 0.446 207 M N 3.567 123.095 119.600 -0.120 0.000 2.167 207 M HA 0.519 4.998 4.480 -0.002 0.000 0.333 207 M C -0.532 175.710 176.300 -0.098 0.000 1.030 207 M CA -0.305 54.926 55.300 -0.114 0.000 0.963 207 M CB 1.706 34.225 32.600 -0.136 0.000 1.589 207 M HN 0.388 nan 8.290 nan 0.000 0.431 208 M N 2.561 122.122 119.600 -0.066 0.000 2.142 208 M HA 0.585 5.064 4.480 -0.002 0.000 0.299 208 M C -0.446 175.838 176.300 -0.025 0.000 0.960 208 M CA -0.451 54.822 55.300 -0.046 0.000 0.920 208 M CB 1.449 34.010 32.600 -0.066 0.000 1.541 208 M HN 0.793 nan 8.290 nan 0.000 0.429 209 G N 3.652 112.455 108.800 0.005 0.000 2.390 209 G HA2 0.539 4.498 3.960 -0.002 0.000 0.270 209 G HA3 0.539 4.498 3.960 -0.002 0.000 0.270 209 G C -1.136 173.727 174.900 -0.061 0.000 1.211 209 G CA -0.358 44.726 45.100 -0.027 0.000 0.842 209 G HN 0.580 nan 8.290 nan 0.000 0.519 210 V N 2.135 121.993 119.914 -0.093 0.000 2.525 210 V HA 0.386 4.505 4.120 -0.002 0.000 0.299 210 V C 0.449 176.461 176.094 -0.136 0.000 1.034 210 V CA -0.945 61.196 62.300 -0.265 0.000 0.863 210 V CB 1.374 32.754 31.823 -0.738 0.000 0.999 210 V HN 1.062 nan 8.190 nan 0.000 0.423 211 S N 3.297 118.946 115.700 -0.085 0.000 2.593 211 S HA 0.240 4.709 4.470 -0.002 0.000 0.269 211 S C 0.977 175.663 174.600 0.144 0.000 1.334 211 S CA -0.360 57.862 58.200 0.037 0.000 1.015 211 S CB 1.143 64.367 63.200 0.041 0.000 0.912 211 S HN 0.658 nan 8.310 nan 0.000 0.541 212 E N 1.552 121.883 120.200 0.218 0.000 2.097 212 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 212 E C 2.032 178.787 176.600 0.257 0.000 1.000 212 E CA 1.349 57.924 56.400 0.291 0.000 0.804 212 E CB -0.391 29.416 29.700 0.179 0.000 0.740 212 E HN 0.797 nan 8.360 nan 0.000 0.454 213 R N 0.318 120.931 120.500 0.187 0.000 2.081 213 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 213 R C 2.248 178.745 176.300 0.327 0.000 1.131 213 R CA 1.348 57.585 56.100 0.229 0.000 0.960 213 R CB -0.168 30.219 30.300 0.145 0.000 0.856 213 R HN 0.168 nan 8.270 nan 0.000 0.436 214 A N -0.121 122.846 122.820 0.244 0.000 1.902 214 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 214 A C 1.888 179.484 177.584 0.019 0.000 1.181 214 A CA 1.274 53.359 52.037 0.080 0.000 0.623 214 A CB -1.009 17.948 19.000 -0.072 0.000 0.818 214 A HN 0.573 nan 8.150 nan 0.000 0.443 215 W N -0.301 121.047 121.300 0.081 0.000 2.318 215 W HA -0.180 4.479 4.660 -0.002 0.000 0.313 215 W C 2.798 179.349 176.519 0.053 0.000 1.221 215 W CA 1.418 58.801 57.345 0.063 0.000 1.266 215 W CB -0.125 29.375 29.460 0.067 0.000 1.150 215 W HN 0.406 nan 8.180 nan 0.000 0.496 216 A N -0.035 122.975 122.820 0.317 0.000 1.933 216 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 216 A C 1.891 179.558 177.584 0.138 0.000 1.175 216 A CA 1.917 54.075 52.037 0.202 0.000 0.628 216 A CB -0.749 18.356 19.000 0.174 0.000 0.814 216 A HN 0.326 nan 8.150 nan 0.000 0.444 217 K N -0.787 119.673 120.400 0.100 0.000 2.025 217 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 217 K C 2.088 178.677 176.600 -0.018 0.000 1.049 217 K CA 1.529 57.809 56.287 -0.011 0.000 0.933 217 K CB -0.245 32.122 32.500 -0.222 0.000 0.714 217 K HN 0.492 nan 8.250 nan 0.000 0.438 218 M N 0.554 120.153 119.600 -0.002 0.000 2.132 218 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 218 M C 1.995 178.342 176.300 0.078 0.000 1.065 218 M CA 1.636 56.943 55.300 0.012 0.000 1.122 218 M CB -0.153 32.449 32.600 0.003 0.000 1.365 218 M HN 0.046 nan 8.290 nan 0.000 0.411 219 K N 0.267 120.753 120.400 0.144 0.000 2.211 219 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 219 K C 1.974 178.622 176.600 0.081 0.000 1.050 219 K CA 1.132 57.500 56.287 0.134 0.000 0.945 219 K CB -0.103 32.492 32.500 0.159 0.000 0.732 219 K HN 0.282 nan 8.250 nan 0.000 0.451 220 A N 1.590 124.450 122.820 0.068 0.000 2.016 220 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 220 A C 0.960 178.565 177.584 0.035 0.000 1.162 220 A CA 0.376 52.443 52.037 0.049 0.000 0.662 220 A CB -0.273 18.756 19.000 0.048 0.000 0.812 220 A HN 0.196 nan 8.150 nan 0.000 0.450 221 N N 0.664 119.379 118.700 0.025 0.000 2.405 221 N HA 0.207 4.946 4.740 -0.002 0.000 0.260 221 N C -2.059 173.463 175.510 0.020 0.000 1.152 221 N CA -2.105 50.953 53.050 0.013 0.000 0.948 221 N CB 1.044 39.524 38.487 -0.012 0.000 1.111 221 N HN -0.053 nan 8.380 nan 0.000 0.485 222 P HA -0.088 nan 4.420 nan 0.000 0.221 222 P C 0.866 178.181 177.300 0.026 0.000 1.145 222 P CA 1.109 64.224 63.100 0.026 0.000 0.795 222 P CB 0.272 31.988 31.700 0.026 0.000 0.775 223 L N -2.144 119.093 121.223 0.024 0.000 2.558 223 L HA 0.189 4.528 4.340 -0.002 0.000 0.225 223 L C 1.118 177.990 176.870 0.004 0.000 1.128 223 L CA -0.454 54.404 54.840 0.030 0.000 0.868 223 L CB -0.622 41.468 42.059 0.051 0.000 1.006 223 L HN -0.140 nan 8.230 nan 0.000 0.454 224 A N 1.115 123.929 122.820 -0.011 0.000 2.488 224 A HA 0.335 4.654 4.320 -0.002 0.000 0.249 224 A C -2.198 175.385 177.584 -0.003 0.000 1.083 224 A CA -1.016 51.000 52.037 -0.035 0.000 0.768 224 A CB -0.436 18.555 19.000 -0.015 0.000 1.017 224 A HN -0.050 nan 8.150 nan 0.000 0.496 225 P HA 0.192 nan 4.420 nan 0.000 0.264 225 P C -0.407 176.934 177.300 0.068 0.000 1.193 225 P CA 0.550 63.665 63.100 0.026 0.000 0.763 225 P CB 0.405 32.112 31.700 0.011 0.000 0.810 226 R N 2.578 123.122 120.500 0.074 0.000 2.725 226 R HA 0.675 5.014 4.340 -0.002 0.000 0.277 226 R C -0.424 175.929 176.300 0.088 0.000 0.987 226 R CA -0.994 55.160 56.100 0.090 0.000 0.901 226 R CB 1.793 32.133 30.300 0.067 0.000 1.207 226 R HN 0.459 nan 8.270 nan 0.000 0.463 227 A N 1.032 123.915 122.820 0.104 0.000 2.519 227 A HA -0.174 4.145 4.320 -0.002 0.000 0.297 227 A C -0.173 177.476 177.584 0.109 0.000 1.472 227 A CA 1.412 53.510 52.037 0.102 0.000 0.739 227 A CB -1.348 17.691 19.000 0.065 0.000 1.096 227 A HN 0.577 nan 8.150 nan 0.000 0.414 228 S N -1.390 114.404 115.700 0.156 0.000 2.547 228 S HA 0.595 5.064 4.470 -0.002 0.000 0.270 228 S C 0.497 175.210 174.600 0.189 0.000 1.150 228 S CA 0.302 58.576 58.200 0.123 0.000 0.850 228 S CB 1.234 64.488 63.200 0.090 0.000 1.118 228 S HN 1.288 nan 8.310 nan 0.000 0.461 229 M N 3.290 122.942 119.600 0.086 0.000 2.267 229 M HA 0.151 4.630 4.480 -0.002 0.000 0.263 229 M C 0.950 177.331 176.300 0.135 0.000 1.063 229 M CA 1.836 57.188 55.300 0.086 0.000 1.090 229 M CB -0.392 32.175 32.600 -0.054 0.000 1.392 229 M HN 0.734 nan 8.290 nan 0.000 0.422 230 L N -0.988 120.283 121.223 0.080 0.000 2.591 230 L HA 0.126 4.465 4.340 -0.002 0.000 0.228 230 L C 0.835 177.741 176.870 0.059 0.000 1.133 230 L CA -0.357 54.498 54.840 0.025 0.000 0.880 230 L CB -0.605 41.436 42.059 -0.031 0.000 1.033 230 L HN 0.108 nan 8.230 nan 0.000 0.450 231 S N -0.006 115.798 115.700 0.173 0.000 2.474 231 S HA 0.314 4.783 4.470 -0.002 0.000 0.276 231 S C 1.148 175.922 174.600 0.291 0.000 1.227 231 S CA -0.483 57.848 58.200 0.218 0.000 1.050 231 S CB 0.772 64.139 63.200 0.279 0.000 0.939 231 S HN 0.177 nan 8.310 nan 0.000 0.490 232 I N 5.263 125.953 120.570 0.201 0.000 2.494 232 I HA -0.056 4.113 4.170 -0.002 0.000 0.250 232 I C 2.291 178.671 176.117 0.438 0.000 1.112 232 I CA 0.705 62.151 61.300 0.243 0.000 1.438 232 I CB -0.365 37.656 38.000 0.034 0.000 1.111 232 I HN 0.701 nan 8.210 nan 0.000 0.431 233 V N -1.275 118.862 119.914 0.371 0.000 2.469 233 V HA -0.251 3.868 4.120 -0.002 0.000 0.251 233 V C 1.831 178.111 176.094 0.310 0.000 1.064 233 V CA 1.974 64.531 62.300 0.429 0.000 1.066 233 V CB -0.880 31.112 31.823 0.281 0.000 0.667 233 V HN 0.292 nan 8.190 nan 0.000 0.461 234 D N -0.365 120.199 120.400 0.273 0.000 2.221 234 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 234 D C 1.508 177.802 176.300 -0.010 0.000 0.982 234 D CA 1.606 55.671 54.000 0.107 0.000 0.857 234 D CB -0.320 40.540 40.800 0.099 0.000 0.934 234 D HN 0.768 nan 8.370 nan 0.000 0.475 235 W N 1.195 122.603 121.300 0.181 0.000 3.290 235 W HA 0.187 4.846 4.660 -0.002 0.000 0.287 235 W C 1.977 178.635 176.519 0.232 0.000 1.288 235 W CA -0.452 57.010 57.345 0.194 0.000 1.725 235 W CB -0.064 29.538 29.460 0.236 0.000 1.103 235 W HN 0.007 nan 8.180 nan 0.000 0.670 236 E N 1.042 121.428 120.200 0.310 0.000 2.114 236 E HA -0.268 4.081 4.350 -0.002 0.000 0.199 236 E C 0.823 177.503 176.600 0.133 0.000 1.008 236 E CA 1.724 58.156 56.400 0.052 0.000 0.810 236 E CB -0.222 29.207 29.700 -0.451 0.000 0.739 236 E HN 0.433 nan 8.360 nan 0.000 0.456 237 N N -1.128 117.574 118.700 0.003 0.000 2.205 237 N HA 0.181 4.920 4.740 -0.002 0.000 0.201 237 N C 0.955 176.207 175.510 -0.429 0.000 1.128 237 N CA 0.300 53.237 53.050 -0.189 0.000 0.867 237 N CB 0.766 39.099 38.487 -0.257 0.000 0.996 237 N HN 0.087 nan 8.380 nan 0.000 0.503 238 A N 1.436 124.177 122.820 -0.132 0.000 2.121 238 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 238 A C 1.731 179.286 177.584 -0.049 0.000 1.154 238 A CA 0.465 52.381 52.037 -0.201 0.000 0.679 238 A CB -0.784 18.227 19.000 0.017 0.000 0.795 238 A HN 0.667 nan 8.150 nan 0.000 0.458 239 W N -0.358 121.085 121.300 0.238 0.000 2.392 239 W HA 0.049 4.708 4.660 -0.002 0.000 0.279 239 W C 0.670 177.293 176.519 0.174 0.000 1.225 239 W CA 0.654 58.198 57.345 0.332 0.000 1.233 239 W CB -1.187 28.405 29.460 0.219 0.000 1.122 239 W HN 0.352 nan 8.180 nan 0.000 0.561 240 S N 2.521 117.635 115.700 -0.976 0.000 2.528 240 S HA 0.146 4.615 4.470 -0.002 0.000 0.277 240 S C 1.569 175.903 174.600 -0.443 0.000 1.297 240 S CA -0.395 57.202 58.200 -1.005 0.000 1.052 240 S CB 0.982 63.281 63.200 -1.502 0.000 0.917 240 S HN 0.346 nan 8.310 nan 0.000 0.492 241 R N 2.943 123.325 120.500 -0.197 0.000 2.249 241 R HA -0.059 4.280 4.340 -0.002 0.000 0.230 241 R C -0.160 176.036 176.300 -0.173 0.000 1.121 241 R CA 1.563 57.596 56.100 -0.112 0.000 0.997 241 R CB -0.301 29.990 30.300 -0.014 0.000 0.867 241 R HN 0.504 nan 8.270 nan 0.000 0.465 242 D N 0.158 120.407 120.400 -0.252 0.000 2.363 242 D HA 0.129 4.768 4.640 -0.002 0.000 0.214 242 D C -0.261 175.851 176.300 -0.313 0.000 1.093 242 D CA 0.359 54.216 54.000 -0.238 0.000 0.837 242 D CB 0.476 41.156 40.800 -0.200 0.000 0.948 242 D HN 0.111 nan 8.370 nan 0.000 0.507 243 K N 1.358 121.509 120.400 -0.415 0.000 2.328 243 K HA 0.433 4.752 4.320 -0.002 0.000 0.246 243 K C -2.484 173.793 176.600 -0.538 0.000 0.955 243 K CA -1.767 54.243 56.287 -0.463 0.000 0.817 243 K CB 2.322 34.505 32.500 -0.530 0.000 1.208 243 K HN -0.120 nan 8.250 nan 0.000 0.432 244 P HA 0.267 nan 4.420 nan 0.000 0.274 244 P C -0.709 176.247 177.300 -0.573 0.000 1.256 244 P CA -0.321 62.545 63.100 -0.390 0.000 0.795 244 P CB 0.370 31.896 31.700 -0.291 0.000 1.038 245 F N -0.098 119.762 119.950 -0.150 0.000 2.408 245 F HA 0.312 4.838 4.527 -0.001 0.000 0.344 245 F C -1.021 174.429 175.800 -0.582 0.000 1.112 245 F CA -1.894 55.785 58.000 -0.535 0.000 1.096 245 F CB 0.160 38.870 39.000 -0.482 0.000 1.129 245 F HN 0.240 nan 8.300 nan 0.000 0.486 246 P HA -0.154 nan 4.420 nan 0.000 0.216 246 P C -0.529 176.735 177.300 -0.060 0.000 1.153 246 P CA 1.647 64.436 63.100 -0.519 0.000 0.858 246 P CB 0.050 31.222 31.700 -0.881 0.000 0.789 247 F N -5.786 114.156 119.950 -0.012 0.000 2.715 247 F HA 0.556 5.082 4.527 -0.002 0.000 0.318 247 F C -0.603 175.241 175.800 0.073 0.000 1.141 247 F CA -1.390 56.670 58.000 0.100 0.000 0.950 247 F CB 0.145 39.247 39.000 0.170 0.000 1.374 247 F HN -0.570 nan 8.300 nan 0.000 0.477 248 T N 3.741 118.449 114.554 0.255 0.000 2.817 248 T HA 0.239 4.588 4.350 -0.002 0.000 0.295 248 T C -2.330 172.262 174.700 -0.181 0.000 0.958 248 T CA -0.543 61.524 62.100 -0.055 0.000 1.157 248 T CB -0.041 68.815 68.868 -0.020 0.000 0.898 248 T HN 0.367 nan 8.240 nan 0.000 0.536 249 P HA 0.164 nan 4.420 nan 0.000 0.272 249 P C -0.531 176.633 177.300 -0.227 0.000 1.223 249 P CA -0.552 62.094 63.100 -0.756 0.000 0.784 249 P CB 0.555 31.739 31.700 -0.860 0.000 0.923 250 S N 1.302 117.087 115.700 0.143 0.000 3.065 250 S HA 0.061 4.530 4.470 -0.002 0.000 0.311 250 S C 1.743 176.435 174.600 0.153 0.000 1.204 250 S CA -0.531 57.777 58.200 0.180 0.000 1.040 250 S CB -0.828 62.526 63.200 0.255 0.000 1.436 250 S HN 0.203 nan 8.310 nan 0.000 0.532 251 V N 2.970 122.891 119.914 0.011 0.000 2.287 251 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 251 V C 2.321 178.491 176.094 0.126 0.000 1.053 251 V CA 2.124 64.424 62.300 0.000 0.000 1.027 251 V CB -0.718 30.922 31.823 -0.305 0.000 0.646 251 V HN 0.712 nan 8.190 nan 0.000 0.447 252 S N -0.753 114.991 115.700 0.074 0.000 2.383 252 S HA -0.151 4.318 4.470 -0.002 0.000 0.227 252 S C 1.935 176.596 174.600 0.101 0.000 1.026 252 S CA 1.050 59.300 58.200 0.085 0.000 0.981 252 S CB -0.279 62.954 63.200 0.055 0.000 0.818 252 S HN 0.610 nan 8.310 nan 0.000 0.472 253 E N 1.230 121.492 120.200 0.104 0.000 2.110 253 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 253 E C 1.998 178.659 176.600 0.102 0.000 0.988 253 E CA 0.618 57.073 56.400 0.092 0.000 0.804 253 E CB -0.313 29.436 29.700 0.082 0.000 0.745 253 E HN 0.400 nan 8.360 nan 0.000 0.458 254 I N 1.559 122.228 120.570 0.164 0.000 2.226 254 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 254 I C 1.757 177.951 176.117 0.129 0.000 1.100 254 I CA 1.071 62.469 61.300 0.164 0.000 1.374 254 I CB -1.112 37.090 38.000 0.336 0.000 1.057 254 I HN 0.137 nan 8.210 nan 0.000 0.413 255 N N 0.556 119.354 118.700 0.164 0.000 2.104 255 N HA -0.146 4.593 4.740 -0.002 0.000 0.190 255 N C 2.001 177.564 175.510 0.089 0.000 1.024 255 N CA 1.296 54.422 53.050 0.127 0.000 0.853 255 N CB -0.341 38.226 38.487 0.133 0.000 1.008 255 N HN 0.409 nan 8.380 nan 0.000 0.424 256 G N 1.143 109.994 108.800 0.084 0.000 2.418 256 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 256 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 256 G C 1.435 176.376 174.900 0.068 0.000 1.158 256 G CA 0.382 45.527 45.100 0.074 0.000 0.771 256 G HN 0.156 nan 8.290 nan 0.000 0.545 257 L N 1.105 122.360 121.223 0.054 0.000 2.046 257 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 257 L C 2.219 179.111 176.870 0.036 0.000 1.077 257 L CA 2.535 57.397 54.840 0.036 0.000 0.747 257 L CB -0.704 41.355 42.059 0.000 0.000 0.896 257 L HN 0.265 nan 8.230 nan 0.000 0.432 258 D N -1.092 119.328 120.400 0.032 0.000 2.116 258 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 258 D C 2.100 178.425 176.300 0.040 0.000 0.998 258 D CA 1.825 55.842 54.000 0.028 0.000 0.836 258 D CB -0.066 40.752 40.800 0.030 0.000 0.951 258 D HN 0.214 nan 8.370 nan 0.000 0.449 259 V N 0.673 120.616 119.914 0.048 0.000 2.307 259 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 259 V C 2.593 178.714 176.094 0.046 0.000 1.045 259 V CA 1.807 64.133 62.300 0.044 0.000 1.024 259 V CB -1.011 30.843 31.823 0.051 0.000 0.651 259 V HN 0.347 nan 8.190 nan 0.000 0.449 260 A N -0.173 122.691 122.820 0.074 0.000 1.908 260 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 260 A C 2.216 179.862 177.584 0.104 0.000 1.181 260 A CA 1.933 54.031 52.037 0.102 0.000 0.627 260 A CB -0.567 18.512 19.000 0.132 0.000 0.818 260 A HN 0.518 nan 8.150 nan 0.000 0.445 261 L N -0.721 120.562 121.223 0.099 0.000 2.056 261 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 261 L C 2.125 179.074 176.870 0.132 0.000 1.078 261 L CA 1.315 56.240 54.840 0.141 0.000 0.749 261 L CB -0.682 41.444 42.059 0.111 0.000 0.901 261 L HN 0.267 nan 8.230 nan 0.000 0.433 262 D N 0.298 120.739 120.400 0.068 0.000 2.123 262 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 262 D C 2.391 178.697 176.300 0.010 0.000 0.992 262 D CA 1.250 55.270 54.000 0.033 0.000 0.833 262 D CB -0.190 40.618 40.800 0.014 0.000 0.954 262 D HN 0.239 nan 8.370 nan 0.000 0.455 263 L N -0.531 120.685 121.223 -0.012 0.000 2.017 263 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 263 L C 2.458 179.310 176.870 -0.029 0.000 1.073 263 L CA 1.086 55.871 54.840 -0.092 0.000 0.745 263 L CB -0.537 41.360 42.059 -0.270 0.000 0.894 263 L HN 0.103 nan 8.230 nan 0.000 0.432 264 Y N 0.677 120.928 120.300 -0.081 0.000 2.114 264 Y HA -0.259 4.290 4.550 -0.002 0.000 0.284 264 Y C 2.457 178.317 175.900 -0.066 0.000 1.143 264 Y CA 1.556 59.626 58.100 -0.049 0.000 1.135 264 Y CB -0.024 38.446 38.460 0.017 0.000 0.980 264 Y HN -0.015 nan 8.280 nan 0.000 0.499 265 L N 0.250 121.456 121.223 -0.028 0.000 2.083 265 L HA -0.243 4.096 4.340 -0.002 0.000 0.209 265 L C 2.006 178.785 176.870 -0.151 0.000 1.083 265 L CA 1.162 55.923 54.840 -0.132 0.000 0.752 265 L CB -0.602 41.455 42.059 -0.003 0.000 0.899 265 L HN 0.310 nan 8.230 nan 0.000 0.433 266 N N -0.144 118.495 118.700 -0.101 0.000 2.216 266 N HA -0.189 4.550 4.740 -0.002 0.000 0.183 266 N C 1.765 177.200 175.510 -0.125 0.000 1.017 266 N CA 1.018 54.010 53.050 -0.097 0.000 0.861 266 N CB -0.064 38.383 38.487 -0.067 0.000 0.986 266 N HN 0.386 nan 8.380 nan 0.000 0.428 267 E N 0.259 120.371 120.200 -0.147 0.000 2.106 267 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 267 E C -0.129 176.344 176.600 -0.210 0.000 0.984 267 E CA 0.691 57.001 56.400 -0.151 0.000 0.806 267 E CB 0.068 29.693 29.700 -0.126 0.000 0.750 267 E HN 0.292 nan 8.360 nan 0.000 0.458 268 G N 0.554 109.165 108.800 -0.315 0.000 3.445 268 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.686 268 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.686 268 G C -2.130 172.399 174.900 -0.619 0.000 1.113 268 G CA -0.319 44.544 45.100 -0.396 0.000 0.974 268 G HN 0.023 nan 8.290 nan 0.000 0.492 269 P HA -0.124 nan 4.420 nan 0.000 0.216 269 P C 1.721 178.023 177.300 -1.663 0.000 1.157 269 P CA 1.795 64.074 63.100 -1.369 0.000 0.880 269 P CB 0.202 31.215 31.700 -1.146 0.000 0.791 270 E N -0.717 118.722 120.200 -1.268 0.000 2.085 270 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 270 E C 2.079 178.441 176.600 -0.397 0.000 0.994 270 E CA 1.288 57.186 56.400 -0.836 0.000 0.801 270 E CB -0.542 28.933 29.700 -0.374 0.000 0.743 270 E HN 0.168 nan 8.360 nan 0.000 0.453 271 A N 0.910 123.528 122.820 -0.337 0.000 1.902 271 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 271 A C 2.503 180.035 177.584 -0.086 0.000 1.181 271 A CA 1.131 53.072 52.037 -0.160 0.000 0.623 271 A CB -0.586 18.327 19.000 -0.146 0.000 0.818 271 A HN 0.108 nan 8.150 nan 0.000 0.443 272 V N -1.244 118.568 119.914 -0.169 0.000 2.295 272 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 272 V C 2.460 178.730 176.094 0.294 0.000 1.049 272 V CA 1.742 64.084 62.300 0.071 0.000 1.024 272 V CB -1.096 30.778 31.823 0.085 0.000 0.648 272 V HN 0.787 nan 8.190 nan 0.000 0.447 273 W N 0.375 121.731 121.300 0.093 0.000 2.342 273 W HA -0.123 4.536 4.660 -0.002 0.000 0.297 273 W C 2.753 179.332 176.519 0.100 0.000 1.213 273 W CA 1.271 58.646 57.345 0.049 0.000 1.251 273 W CB -1.675 27.783 29.460 -0.003 0.000 1.136 273 W HN 0.326 nan 8.180 nan 0.000 0.526 274 A N 1.603 124.585 122.820 0.270 0.000 1.908 274 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 274 A C 2.173 179.847 177.584 0.150 0.000 1.181 274 A CA 2.503 54.642 52.037 0.170 0.000 0.627 274 A CB -0.895 18.159 19.000 0.091 0.000 0.818 274 A HN 0.450 nan 8.150 nan 0.000 0.445 275 R N -1.709 118.887 120.500 0.160 0.000 2.153 275 R HA -0.055 4.284 4.340 -0.002 0.000 0.218 275 R C 1.854 178.214 176.300 0.100 0.000 1.072 275 R CA 1.475 57.637 56.100 0.104 0.000 0.990 275 R CB -0.765 29.579 30.300 0.073 0.000 0.889 275 R HN 0.540 nan 8.270 nan 0.000 0.452 276 H N 1.618 120.756 119.070 0.113 0.000 2.290 276 H HA 0.019 4.574 4.556 -0.002 0.000 0.298 276 H C 2.345 177.699 175.328 0.043 0.000 1.087 276 H CA 2.398 58.509 56.048 0.105 0.000 1.291 276 H CB -0.257 29.588 29.762 0.137 0.000 1.369 276 H HN 0.419 nan 8.280 nan 0.000 0.492 277 A N 0.421 123.353 122.820 0.186 0.000 1.933 277 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 277 A C 2.297 179.892 177.584 0.019 0.000 1.175 277 A CA 1.581 53.666 52.037 0.081 0.000 0.628 277 A CB -0.746 18.303 19.000 0.082 0.000 0.814 277 A HN 0.338 nan 8.150 nan 0.000 0.444 278 L N -0.274 120.963 121.223 0.023 0.000 2.056 278 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 278 L C 2.463 179.292 176.870 -0.068 0.000 1.078 278 L CA 2.739 57.571 54.840 -0.013 0.000 0.749 278 L CB -1.044 41.016 42.059 0.002 0.000 0.901 278 L HN 0.372 nan 8.230 nan 0.000 0.433 279 T N -0.055 114.440 114.554 -0.097 0.000 2.684 279 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 279 T C 1.916 176.354 174.700 -0.437 0.000 1.036 279 T CA 1.472 63.447 62.100 -0.209 0.000 1.148 279 T CB -0.611 68.154 68.868 -0.173 0.000 0.863 279 T HN 0.518 nan 8.240 nan 0.000 0.436 280 A N 1.573 124.118 122.820 -0.459 0.000 1.902 280 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 280 A C 2.240 179.726 177.584 -0.163 0.000 1.181 280 A CA 2.021 53.818 52.037 -0.399 0.000 0.623 280 A CB -0.578 18.378 19.000 -0.072 0.000 0.818 280 A HN 0.488 nan 8.150 nan 0.000 0.443 281 K N -0.371 119.969 120.400 -0.099 0.000 2.026 281 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 281 K C 2.176 178.744 176.600 -0.053 0.000 1.048 281 K CA 1.262 57.519 56.287 -0.051 0.000 0.929 281 K CB -0.347 32.134 32.500 -0.031 0.000 0.713 281 K HN 0.362 nan 8.250 nan 0.000 0.439 282 A N 1.100 123.876 122.820 -0.073 0.000 1.902 282 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 282 A C 2.087 179.641 177.584 -0.050 0.000 1.181 282 A CA 1.813 53.816 52.037 -0.057 0.000 0.623 282 A CB -0.537 18.427 19.000 -0.060 0.000 0.818 282 A HN 0.465 nan 8.150 nan 0.000 0.443 283 M N -0.059 119.493 119.600 -0.081 0.000 2.065 283 M HA -0.157 4.322 4.480 -0.002 0.000 0.259 283 M C 2.125 178.428 176.300 0.004 0.000 1.069 283 M CA 1.820 57.106 55.300 -0.023 0.000 1.110 283 M CB -0.405 32.195 32.600 0.001 0.000 1.328 283 M HN 0.397 nan 8.290 nan 0.000 0.405 284 R N -0.508 119.993 120.500 0.002 0.000 2.081 284 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 284 R C 2.238 178.541 176.300 0.005 0.000 1.131 284 R CA 1.452 57.560 56.100 0.014 0.000 0.960 284 R CB -0.893 29.416 30.300 0.015 0.000 0.856 284 R HN 0.532 nan 8.270 nan 0.000 0.436 285 A N 0.891 123.707 122.820 -0.005 0.000 1.908 285 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 285 A C 2.403 179.985 177.584 -0.003 0.000 1.181 285 A CA 1.891 53.925 52.037 -0.005 0.000 0.627 285 A CB -1.146 17.848 19.000 -0.010 0.000 0.818 285 A HN 0.483 nan 8.150 nan 0.000 0.445 286 G N -0.774 108.023 108.800 -0.004 0.000 2.402 286 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.216 286 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.216 286 G C 1.521 176.421 174.900 -0.000 0.000 1.162 286 G CA 1.120 46.218 45.100 -0.002 0.000 0.777 286 G HN 0.304 nan 8.290 nan 0.000 0.539 287 V N 1.049 120.965 119.914 0.002 0.000 2.255 287 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 287 V C 3.197 179.294 176.094 0.006 0.000 1.051 287 V CA 2.487 64.788 62.300 0.003 0.000 1.018 287 V CB -0.906 30.922 31.823 0.008 0.000 0.641 287 V HN 0.400 nan 8.190 nan 0.000 0.445 288 T N 0.222 114.781 114.554 0.007 0.000 2.777 288 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 288 T C 2.008 176.711 174.700 0.005 0.000 1.040 288 T CA 1.514 63.618 62.100 0.007 0.000 1.141 288 T CB -0.442 68.430 68.868 0.006 0.000 0.868 288 T HN 0.562 nan 8.240 nan 0.000 0.444 289 A N 2.192 125.013 122.820 0.002 0.000 1.972 289 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 289 A C 2.301 179.886 177.584 0.002 0.000 1.169 289 A CA 1.731 53.768 52.037 0.001 0.000 0.635 289 A CB -0.752 18.247 19.000 -0.001 0.000 0.810 289 A HN 0.719 nan 8.150 nan 0.000 0.446 290 M N -3.235 116.366 119.600 0.002 0.000 2.558 290 M HA 0.379 4.858 4.480 -0.002 0.000 0.255 290 M C 1.147 177.451 176.300 0.007 0.000 1.113 290 M CA 1.343 56.646 55.300 0.004 0.000 1.097 290 M CB 0.249 32.850 32.600 0.002 0.000 1.426 290 M HN 0.624 nan 8.290 nan 0.000 0.488 291 G N 1.311 110.116 108.800 0.007 0.000 2.159 291 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.170 291 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.170 291 G C -0.265 174.643 174.900 0.013 0.000 1.007 291 G CA -0.310 44.796 45.100 0.010 0.000 0.672 291 G HN 0.409 nan 8.290 nan 0.000 0.507 292 L N 0.672 121.903 121.223 0.013 0.000 2.376 292 L HA 0.789 5.128 4.340 -0.002 0.000 0.267 292 L C 0.423 177.308 176.870 0.025 0.000 1.035 292 L CA -0.934 53.917 54.840 0.019 0.000 0.800 292 L CB 1.825 43.891 42.059 0.012 0.000 1.290 292 L HN 0.100 nan 8.230 nan 0.000 0.462 293 S N -0.042 115.682 115.700 0.041 0.000 2.473 293 S HA 0.404 4.873 4.470 -0.002 0.000 0.307 293 S C -0.445 174.201 174.600 0.078 0.000 1.094 293 S CA -0.603 57.626 58.200 0.050 0.000 1.070 293 S CB 1.863 65.094 63.200 0.052 0.000 1.019 293 S HN 0.221 nan 8.310 nan 0.000 0.480 294 V N 4.856 124.810 119.914 0.067 0.000 2.655 294 V HA -0.005 4.114 4.120 -0.002 0.000 0.300 294 V C 1.250 177.433 176.094 0.148 0.000 1.044 294 V CA 0.089 62.449 62.300 0.100 0.000 1.095 294 V CB 0.474 32.336 31.823 0.066 0.000 0.952 294 V HN 1.066 nan 8.190 nan 0.000 0.485 295 W N 4.296 125.598 121.300 0.004 0.000 2.381 295 W HA -0.023 4.636 4.660 -0.001 0.000 0.301 295 W C 1.243 177.774 176.519 0.019 0.000 1.205 295 W CA 0.653 58.006 57.345 0.012 0.000 1.285 295 W CB 0.086 29.556 29.460 0.016 0.000 1.133 295 W HN 0.666 nan 8.180 nan 0.000 0.521 296 A N 1.152 123.984 122.820 0.021 0.000 2.565 296 A HA 0.253 4.572 4.320 -0.002 0.000 0.237 296 A C 1.375 178.863 177.584 -0.162 0.000 1.053 296 A CA 0.762 52.749 52.037 -0.084 0.000 0.755 296 A CB 0.296 19.307 19.000 0.018 0.000 0.980 296 A HN 0.504 nan 8.150 nan 0.000 0.506 297 A N 2.340 125.043 122.820 -0.195 0.000 2.024 297 A HA 0.213 4.532 4.320 -0.002 0.000 0.220 297 A C 1.308 178.836 177.584 -0.094 0.000 1.164 297 A CA 1.824 53.762 52.037 -0.165 0.000 0.643 297 A CB -0.577 18.338 19.000 -0.141 0.000 0.806 297 A HN 2.050 nan 8.150 nan 0.000 0.451 298 S N -2.623 113.038 115.700 -0.064 0.000 2.556 298 S HA 0.426 4.895 4.470 -0.002 0.000 0.271 298 S C -0.070 174.516 174.600 -0.024 0.000 1.135 298 S CA 0.070 58.247 58.200 -0.039 0.000 0.858 298 S CB 1.485 64.666 63.200 -0.031 0.000 1.114 298 S HN 0.154 nan 8.310 nan 0.000 0.468 299 D N 1.953 122.343 120.400 -0.016 0.000 2.182 299 D HA -0.165 4.474 4.640 -0.002 0.000 0.201 299 D C 2.077 178.371 176.300 -0.009 0.000 0.986 299 D CA 2.194 56.189 54.000 -0.008 0.000 0.847 299 D CB -0.077 40.720 40.800 -0.006 0.000 0.942 299 D HN 0.645 nan 8.370 nan 0.000 0.467 300 S N -0.068 115.625 115.700 -0.011 0.000 2.419 300 S HA -0.194 4.275 4.470 -0.002 0.000 0.233 300 S C 2.042 176.634 174.600 -0.012 0.000 1.016 300 S CA 1.117 59.311 58.200 -0.010 0.000 0.974 300 S CB -0.861 62.334 63.200 -0.009 0.000 0.786 300 S HN 0.627 nan 8.310 nan 0.000 0.492 301 I N -1.310 119.253 120.570 -0.012 0.000 3.956 301 I HA 0.564 4.733 4.170 -0.002 0.000 0.333 301 I C 0.716 176.826 176.117 -0.013 0.000 1.302 301 I CA -0.637 60.656 61.300 -0.011 0.000 1.122 301 I CB -0.170 37.827 38.000 -0.004 0.000 1.013 301 I HN 0.227 nan 8.210 nan 0.000 0.405 302 A N 1.562 124.376 122.820 -0.009 0.000 2.477 302 A HA 0.356 4.675 4.320 -0.002 0.000 0.246 302 A C 0.527 178.081 177.584 -0.050 0.000 1.078 302 A CA 0.111 52.148 52.037 -0.000 0.000 0.770 302 A CB 0.246 19.257 19.000 0.018 0.000 1.011 302 A HN 0.453 nan 8.150 nan 0.000 0.494 303 S N 2.792 118.437 115.700 -0.091 0.000 2.549 303 S HA 0.349 4.818 4.470 -0.002 0.000 0.279 303 S C -1.221 173.301 174.600 -0.131 0.000 1.321 303 S CA -0.991 57.053 58.200 -0.260 0.000 1.054 303 S CB 0.533 63.346 63.200 -0.645 0.000 0.899 303 S HN 0.578 nan 8.310 nan 0.000 0.497 304 P HA 0.087 nan 4.420 nan 0.000 0.245 304 P C 0.729 178.088 177.300 0.099 0.000 1.212 304 P CA 0.520 63.616 63.100 -0.007 0.000 0.774 304 P CB -0.165 31.524 31.700 -0.018 0.000 0.999 305 T N -5.437 109.129 114.554 0.020 0.000 3.040 305 T HA 0.223 4.572 4.350 -0.002 0.000 0.266 305 T C 0.271 175.060 174.700 0.148 0.000 1.005 305 T CA 0.013 62.210 62.100 0.163 0.000 0.906 305 T CB -0.086 68.840 68.868 0.097 0.000 1.082 305 T HN -0.133 nan 8.240 nan 0.000 0.531 306 T N 1.546 116.162 114.554 0.104 0.000 3.193 306 T HA 0.450 4.799 4.350 -0.002 0.000 0.332 306 T C -1.310 173.430 174.700 0.066 0.000 1.208 306 T CA -0.546 61.563 62.100 0.016 0.000 1.080 306 T CB 2.050 71.025 68.868 0.179 0.000 1.180 306 T HN 0.068 nan 8.240 nan 0.000 0.469 307 T N 2.693 117.245 114.554 -0.003 0.000 2.758 307 T HA 0.680 5.029 4.350 -0.002 0.000 0.285 307 T C -0.014 174.700 174.700 0.024 0.000 0.981 307 T CA -0.520 61.643 62.100 0.105 0.000 0.965 307 T CB 1.080 70.089 68.868 0.235 0.000 0.927 307 T HN 0.783 nan 8.240 nan 0.000 0.448 308 A N 3.462 126.326 122.820 0.073 0.000 2.274 308 A HA 0.689 5.008 4.320 -0.002 0.000 0.309 308 A C -0.255 177.383 177.584 0.089 0.000 1.226 308 A CA -0.575 51.489 52.037 0.045 0.000 0.853 308 A CB 0.508 19.554 19.000 0.077 0.000 1.146 308 A HN 0.679 nan 8.150 nan 0.000 0.518 309 V N 3.789 123.707 119.914 0.007 0.000 2.384 309 V HA 0.340 4.459 4.120 -0.002 0.000 0.287 309 V C 0.635 176.757 176.094 0.046 0.000 1.020 309 V CA -0.693 61.626 62.300 0.030 0.000 0.850 309 V CB 1.303 33.095 31.823 -0.053 0.000 0.987 309 V HN 1.006 nan 8.190 nan 0.000 0.436 310 R N 2.868 123.469 120.500 0.169 0.000 2.522 310 R HA 0.153 4.492 4.340 -0.002 0.000 0.284 310 R C -0.013 176.339 176.300 0.087 0.000 1.032 310 R CA -0.047 56.184 56.100 0.219 0.000 1.049 310 R CB 0.432 30.954 30.300 0.370 0.000 0.956 310 R HN 0.773 nan 8.270 nan 0.000 0.422 311 T N 8.093 122.669 114.554 0.036 0.000 2.834 311 T HA 0.149 4.498 4.350 -0.002 0.000 0.298 311 T C -2.219 172.508 174.700 0.044 0.000 0.966 311 T CA -0.927 61.183 62.100 0.016 0.000 1.141 311 T CB 0.923 69.782 68.868 -0.015 0.000 0.905 311 T HN 0.507 nan 8.240 nan 0.000 0.535 312 P HA 0.115 nan 4.420 nan 0.000 0.266 312 P C -0.332 176.989 177.300 0.034 0.000 1.195 312 P CA -0.383 62.740 63.100 0.038 0.000 0.768 312 P CB 0.359 32.077 31.700 0.029 0.000 0.838 313 D N 1.773 122.195 120.400 0.037 0.000 2.493 313 D HA 0.252 4.891 4.640 -0.002 0.000 0.240 313 D C 1.644 177.957 176.300 0.021 0.000 1.142 313 D CA 1.764 55.782 54.000 0.030 0.000 0.872 313 D CB 0.009 40.826 40.800 0.029 0.000 1.173 313 D HN 0.659 nan 8.370 nan 0.000 0.467 314 G N 0.970 109.780 108.800 0.016 0.000 2.254 314 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.225 314 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.225 314 G C 0.336 175.244 174.900 0.012 0.000 1.003 314 G CA 0.017 45.125 45.100 0.013 0.000 0.622 314 G HN 0.538 nan 8.290 nan 0.000 0.507 315 V N 2.153 122.075 119.914 0.014 0.000 2.583 315 V HA 0.458 4.577 4.120 -0.002 0.000 0.287 315 V C 0.239 176.338 176.094 0.008 0.000 1.051 315 V CA -0.174 62.134 62.300 0.014 0.000 1.010 315 V CB 1.754 33.588 31.823 0.018 0.000 0.988 315 V HN 0.369 nan 8.190 nan 0.000 0.478 316 D N 3.748 124.152 120.400 0.008 0.000 2.365 316 D HA 0.050 4.689 4.640 -0.002 0.000 0.237 316 D C 0.969 177.271 176.300 0.004 0.000 1.190 316 D CA -0.074 53.927 54.000 0.003 0.000 0.867 316 D CB 1.184 41.986 40.800 0.003 0.000 1.050 316 D HN 0.638 nan 8.370 nan 0.000 0.491 317 E N 4.086 124.282 120.200 -0.006 0.000 2.106 317 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 317 E C 1.386 177.988 176.600 0.002 0.000 0.984 317 E CA 0.823 57.218 56.400 -0.008 0.000 0.806 317 E CB 0.221 29.901 29.700 -0.034 0.000 0.750 317 E HN 0.547 nan 8.360 nan 0.000 0.458 318 K N 0.144 120.541 120.400 -0.005 0.000 2.032 318 K HA -0.128 4.191 4.320 -0.002 0.000 0.209 318 K C 2.092 178.698 176.600 0.010 0.000 1.048 318 K CA 1.409 57.695 56.287 -0.001 0.000 0.927 318 K CB -0.209 32.285 32.500 -0.010 0.000 0.712 318 K HN 0.089 nan 8.250 nan 0.000 0.441 319 A N 1.182 124.007 122.820 0.009 0.000 1.933 319 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 319 A C 2.058 179.659 177.584 0.027 0.000 1.175 319 A CA 1.429 53.474 52.037 0.013 0.000 0.628 319 A CB -0.620 18.385 19.000 0.010 0.000 0.814 319 A HN 0.417 nan 8.150 nan 0.000 0.444 320 L N -0.238 121.008 121.223 0.039 0.000 1.989 320 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 320 L C 2.516 179.448 176.870 0.103 0.000 1.071 320 L CA 2.161 57.042 54.840 0.069 0.000 0.749 320 L CB -0.449 41.648 42.059 0.064 0.000 0.890 320 L HN 0.343 nan 8.230 nan 0.000 0.431 321 R N -1.050 119.509 120.500 0.098 0.000 2.096 321 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 321 R C 2.308 178.637 176.300 0.049 0.000 1.127 321 R CA 1.790 57.962 56.100 0.121 0.000 0.968 321 R CB -0.360 29.999 30.300 0.099 0.000 0.861 321 R HN 0.579 nan 8.270 nan 0.000 0.440 322 Q N -0.163 119.652 119.800 0.025 0.000 2.096 322 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 322 Q C 2.177 178.169 176.000 -0.013 0.000 0.982 322 Q CA 1.695 57.497 55.803 -0.002 0.000 0.850 322 Q CB -0.132 28.605 28.738 -0.002 0.000 0.901 322 Q HN 0.367 nan 8.270 nan 0.000 0.422 323 A N 0.943 123.764 122.820 0.003 0.000 1.930 323 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 323 A C 2.295 179.850 177.584 -0.049 0.000 1.175 323 A CA 1.420 53.443 52.037 -0.024 0.000 0.627 323 A CB -0.740 18.265 19.000 0.007 0.000 0.815 323 A HN 0.396 nan 8.150 nan 0.000 0.443 324 A N -0.337 122.514 122.820 0.051 0.000 1.908 324 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 324 A C 2.279 179.829 177.584 -0.055 0.000 1.181 324 A CA 1.806 53.908 52.037 0.109 0.000 0.627 324 A CB -0.465 18.641 19.000 0.176 0.000 0.818 324 A HN 0.542 nan 8.150 nan 0.000 0.445 325 R N -0.784 119.651 120.500 -0.108 0.000 2.075 325 R HA 0.019 4.358 4.340 -0.002 0.000 0.226 325 R C 2.343 178.585 176.300 -0.096 0.000 1.114 325 R CA 1.173 57.179 56.100 -0.157 0.000 0.972 325 R CB -0.318 29.901 30.300 -0.135 0.000 0.869 325 R HN 0.441 nan 8.270 nan 0.000 0.437 326 A N 0.860 123.648 122.820 -0.053 0.000 1.930 326 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 326 A C 2.098 179.695 177.584 0.020 0.000 1.175 326 A CA 1.095 53.137 52.037 0.008 0.000 0.627 326 A CB -0.240 18.739 19.000 -0.035 0.000 0.815 326 A HN 0.296 nan 8.150 nan 0.000 0.443 327 R N -2.419 117.950 120.500 -0.218 0.000 2.080 327 R HA 0.052 4.391 4.340 -0.002 0.000 0.222 327 R C 1.098 177.171 176.300 -0.380 0.000 1.107 327 R CA 1.488 57.283 56.100 -0.508 0.000 0.980 327 R CB -0.147 29.459 30.300 -1.156 0.000 0.879 327 R HN 0.716 nan 8.270 nan 0.000 0.439 328 Y N -1.761 118.605 120.300 0.110 0.000 2.471 328 Y HA 0.326 4.875 4.550 -0.001 0.000 0.249 328 Y C 1.218 176.936 175.900 -0.303 0.000 1.116 328 Y CA -0.049 58.062 58.100 0.019 0.000 1.240 328 Y CB 1.364 39.816 38.460 -0.013 0.000 1.251 328 Y HN 0.186 nan 8.280 nan 0.000 0.527 329 G N 1.305 109.771 108.800 -0.555 0.000 2.153 329 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 329 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 329 G C -0.355 174.266 174.900 -0.465 0.000 0.994 329 G CA 0.337 44.864 45.100 -0.954 0.000 0.698 329 G HN 0.150 nan 8.290 nan 0.000 0.521 330 V N 0.453 120.168 119.914 -0.332 0.000 2.417 330 V HA 0.607 4.726 4.120 -0.002 0.000 0.291 330 V C 0.413 176.163 176.094 -0.574 0.000 1.024 330 V CA -0.824 61.236 62.300 -0.401 0.000 0.861 330 V CB 1.972 33.569 31.823 -0.375 0.000 0.985 330 V HN 0.258 nan 8.190 nan 0.000 0.436 331 V N 5.708 125.312 119.914 -0.518 0.000 2.370 331 V HA 0.535 4.654 4.120 -0.002 0.000 0.283 331 V C -0.489 175.355 176.094 -0.417 0.000 1.023 331 V CA -0.437 61.615 62.300 -0.413 0.000 0.857 331 V CB 1.110 32.801 31.823 -0.220 0.000 0.985 331 V HN 0.610 nan 8.190 nan 0.000 0.443 332 F N 1.179 121.103 119.950 -0.042 0.000 2.497 332 F HA 0.580 5.106 4.527 -0.001 0.000 0.331 332 F C 0.902 176.670 175.800 -0.054 0.000 1.060 332 F CA -0.879 57.092 58.000 -0.048 0.000 0.989 332 F CB 1.505 40.486 39.000 -0.033 0.000 1.245 332 F HN 0.334 nan 8.300 nan 0.000 0.486 333 S N 0.336 116.130 115.700 0.157 0.000 2.562 333 S HA 0.397 4.866 4.470 -0.002 0.000 0.275 333 S C -0.057 174.560 174.600 0.028 0.000 1.281 333 S CA -0.837 57.394 58.200 0.051 0.000 1.045 333 S CB 0.872 64.078 63.200 0.011 0.000 0.962 333 S HN 0.692 nan 8.310 nan 0.000 0.503 334 S N 2.410 118.109 115.700 -0.002 0.000 2.617 334 S HA 0.562 5.031 4.470 -0.002 0.000 0.259 334 S C 0.853 175.411 174.600 -0.070 0.000 1.301 334 S CA -0.509 57.670 58.200 -0.035 0.000 0.984 334 S CB 0.102 63.279 63.200 -0.038 0.000 0.954 334 S HN 0.792 nan 8.310 nan 0.000 0.572 335 G N -0.409 108.325 108.800 -0.109 0.000 2.570 335 G HA2 0.463 4.422 3.960 -0.002 0.000 0.276 335 G HA3 0.463 4.422 3.960 -0.002 0.000 0.276 335 G C -0.371 174.466 174.900 -0.104 0.000 1.346 335 G CA -0.779 44.239 45.100 -0.137 0.000 1.034 335 G HN 0.915 nan 8.290 nan 0.000 0.512 336 R N -1.909 118.526 120.500 -0.109 0.000 2.698 336 R HA 0.516 4.855 4.340 -0.002 0.000 0.275 336 R C 0.762 177.004 176.300 -0.097 0.000 1.001 336 R CA 0.347 56.381 56.100 -0.109 0.000 0.896 336 R CB 1.230 31.445 30.300 -0.141 0.000 1.218 336 R HN 1.396 nan 8.270 nan 0.000 0.462 337 G N 2.576 111.316 108.800 -0.100 0.000 2.660 337 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.321 337 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.321 337 G C 0.415 175.287 174.900 -0.048 0.000 1.246 337 G CA 0.598 45.651 45.100 -0.077 0.000 1.000 337 G HN 0.685 nan 8.290 nan 0.000 0.550 338 E N 1.360 121.565 120.200 0.008 0.000 2.478 338 E HA -0.021 4.328 4.350 -0.002 0.000 0.198 338 E C 2.544 179.126 176.600 -0.030 0.000 1.046 338 E CA 1.650 58.025 56.400 -0.042 0.000 0.870 338 E CB -0.370 29.212 29.700 -0.198 0.000 0.818 338 E HN 0.806 nan 8.360 nan 0.000 0.527 339 T N -1.809 112.735 114.554 -0.017 0.000 3.086 339 T HA 0.117 4.466 4.350 -0.002 0.000 0.250 339 T C 0.789 175.367 174.700 -0.203 0.000 1.074 339 T CA -0.463 61.538 62.100 -0.165 0.000 0.988 339 T CB -0.082 68.648 68.868 -0.230 0.000 0.988 339 T HN -0.081 nan 8.240 nan 0.000 0.530 340 L N 2.463 123.607 121.223 -0.130 0.000 2.513 340 L HA 0.509 4.848 4.340 -0.002 0.000 0.272 340 L C 1.409 178.210 176.870 -0.115 0.000 1.187 340 L CA 1.620 56.390 54.840 -0.117 0.000 0.895 340 L CB -0.167 41.839 42.059 -0.088 0.000 1.147 340 L HN 0.553 nan 8.230 nan 0.000 0.483 341 G N 3.250 111.982 108.800 -0.112 0.000 2.225 341 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.254 341 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.254 341 G C 1.179 176.011 174.900 -0.113 0.000 0.988 341 G CA 0.600 45.645 45.100 -0.091 0.000 0.625 341 G HN 0.638 nan 8.290 nan 0.000 0.527 342 K N -0.540 119.744 120.400 -0.194 0.000 2.334 342 K HA 0.447 4.766 4.320 -0.002 0.000 0.195 342 K C 0.687 177.082 176.600 -0.343 0.000 1.045 342 K CA 1.234 57.365 56.287 -0.259 0.000 1.004 342 K CB 0.237 32.485 32.500 -0.419 0.000 0.837 342 K HN 0.704 nan 8.250 nan 0.000 0.510 343 L N -3.695 117.314 121.223 -0.356 0.000 2.671 343 L HA 0.481 4.820 4.340 -0.002 0.000 0.259 343 L C -1.051 175.694 176.870 -0.209 0.000 1.021 343 L CA -0.886 53.763 54.840 -0.319 0.000 0.871 343 L CB 1.788 43.497 42.059 -0.585 0.000 1.472 343 L HN -0.329 nan 8.230 nan 0.000 0.410 344 T N 0.048 114.505 114.554 -0.162 0.000 2.856 344 T HA 0.692 5.041 4.350 -0.002 0.000 0.283 344 T C -0.512 174.093 174.700 -0.159 0.000 1.008 344 T CA -0.615 61.401 62.100 -0.141 0.000 0.997 344 T CB 1.498 70.275 68.868 -0.152 0.000 0.992 344 T HN 0.576 nan 8.240 nan 0.000 0.454 345 R N 1.784 122.213 120.500 -0.118 0.000 2.445 345 R HA 0.607 4.946 4.340 -0.002 0.000 0.308 345 R C -1.044 175.193 176.300 -0.106 0.000 0.961 345 R CA -0.832 55.204 56.100 -0.106 0.000 0.862 345 R CB 1.285 31.546 30.300 -0.066 0.000 1.144 345 R HN 0.430 nan 8.270 nan 0.000 0.447 346 I N 1.605 122.074 120.570 -0.168 0.000 2.355 346 I HA 0.262 4.431 4.170 -0.002 0.000 0.288 346 I C 0.728 176.619 176.117 -0.377 0.000 0.999 346 I CA -0.191 61.009 61.300 -0.168 0.000 1.163 346 I CB 1.908 39.800 38.000 -0.180 0.000 1.316 346 I HN 0.630 nan 8.210 nan 0.000 0.454 347 G N 4.808 113.464 108.800 -0.240 0.000 2.432 347 G HA2 0.334 4.293 3.960 -0.002 0.000 0.257 347 G HA3 0.334 4.293 3.960 -0.002 0.000 0.257 347 G C -0.356 174.312 174.900 -0.386 0.000 1.238 347 G CA -0.298 44.640 45.100 -0.270 0.000 0.838 347 G HN 0.635 nan 8.290 nan 0.000 0.547 348 H N 2.304 121.401 119.070 0.045 0.000 2.675 348 H HA 0.358 4.913 4.556 -0.002 0.000 0.258 348 H C -0.385 174.949 175.328 0.011 0.000 1.271 348 H CA -0.254 55.798 56.048 0.008 0.000 1.462 348 H CB 0.533 30.310 29.762 0.025 0.000 1.467 348 H HN 0.318 nan 8.280 nan 0.000 0.501 349 M N 0.842 120.456 119.600 0.023 0.000 2.224 349 M HA 0.375 4.854 4.480 -0.002 0.000 0.281 349 M C 0.759 177.043 176.300 -0.026 0.000 1.025 349 M CA -0.209 55.148 55.300 0.095 0.000 0.954 349 M CB 2.795 35.436 32.600 0.068 0.000 1.639 349 M HN 0.761 nan 8.290 nan 0.000 0.461 350 G N 3.979 112.846 108.800 0.113 0.000 2.629 350 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.313 350 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.313 350 G C -1.737 173.013 174.900 -0.250 0.000 1.217 350 G CA 0.253 45.316 45.100 -0.062 0.000 0.994 350 G HN 0.508 nan 8.290 nan 0.000 0.549 351 P HA -0.027 nan 4.420 nan 0.000 0.222 351 P C 1.724 178.943 177.300 -0.136 0.000 1.147 351 P CA 2.905 65.829 63.100 -0.293 0.000 0.790 351 P CB -0.464 31.000 31.700 -0.393 0.000 0.780 352 T N -3.967 110.449 114.554 -0.230 0.000 3.129 352 T HA 0.328 4.677 4.350 -0.002 0.000 0.251 352 T C 1.216 175.926 174.700 0.017 0.000 1.117 352 T CA 0.041 62.004 62.100 -0.229 0.000 1.034 352 T CB -0.607 68.079 68.868 -0.303 0.000 0.968 352 T HN 0.019 nan 8.240 nan 0.000 0.526 353 A N 2.010 124.777 122.820 -0.088 0.000 3.118 353 A HA 0.444 4.763 4.320 -0.002 0.000 0.256 353 A C 0.140 177.705 177.584 -0.032 0.000 1.667 353 A CA -0.528 51.398 52.037 -0.185 0.000 1.338 353 A CB -0.207 18.262 19.000 -0.885 0.000 1.127 353 A HN 0.414 nan 8.150 nan 0.000 0.634 354 Q N -0.030 119.845 119.800 0.124 0.000 2.323 354 Q HA 0.277 4.616 4.340 -0.002 0.000 0.271 354 Q C -2.389 173.643 176.000 0.053 0.000 1.048 354 Q CA -1.957 53.903 55.803 0.095 0.000 0.792 354 Q CB 2.086 30.901 28.738 0.130 0.000 1.280 354 Q HN 0.143 nan 8.270 nan 0.000 0.441 355 P HA -0.138 nan 4.420 nan 0.000 0.218 355 P C 1.323 178.589 177.300 -0.057 0.000 1.148 355 P CA 0.737 63.816 63.100 -0.035 0.000 0.822 355 P CB 0.273 31.948 31.700 -0.042 0.000 0.784 356 I N -1.739 118.750 120.570 -0.136 0.000 2.423 356 I HA -0.243 3.926 4.170 -0.002 0.000 0.254 356 I C 1.810 177.804 176.117 -0.204 0.000 1.151 356 I CA 1.447 62.622 61.300 -0.208 0.000 1.421 356 I CB -0.762 37.052 38.000 -0.309 0.000 1.079 356 I HN -0.035 nan 8.210 nan 0.000 0.431 357 Y N -0.178 120.132 120.300 0.017 0.000 2.373 357 Y HA -0.095 4.454 4.550 -0.002 0.000 0.293 357 Y C 2.465 178.408 175.900 0.073 0.000 1.129 357 Y CA 0.719 58.845 58.100 0.043 0.000 1.226 357 Y CB -0.540 37.951 38.460 0.052 0.000 1.000 357 Y HN 0.218 nan 8.280 nan 0.000 0.549 358 A N 0.448 123.369 122.820 0.168 0.000 1.933 358 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 358 A C 2.061 179.696 177.584 0.086 0.000 1.175 358 A CA 1.516 53.624 52.037 0.118 0.000 0.628 358 A CB -0.672 18.332 19.000 0.007 0.000 0.814 358 A HN 0.351 nan 8.150 nan 0.000 0.444 359 I N 0.099 120.693 120.570 0.041 0.000 2.179 359 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 359 I C 2.942 179.082 176.117 0.038 0.000 1.088 359 I CA 1.487 62.797 61.300 0.017 0.000 1.357 359 I CB -1.739 36.249 38.000 -0.019 0.000 1.051 359 I HN 0.361 nan 8.210 nan 0.000 0.409 360 A N 0.957 123.816 122.820 0.066 0.000 1.877 360 A HA -0.121 4.197 4.320 -0.002 0.000 0.216 360 A C 2.590 180.256 177.584 0.136 0.000 1.186 360 A CA 2.163 54.252 52.037 0.086 0.000 0.620 360 A CB -0.864 18.220 19.000 0.139 0.000 0.822 360 A HN 0.420 nan 8.150 nan 0.000 0.443 361 A N -0.348 122.605 122.820 0.222 0.000 1.902 361 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 361 A C 2.182 179.908 177.584 0.236 0.000 1.181 361 A CA 1.537 53.793 52.037 0.366 0.000 0.623 361 A CB -0.635 18.581 19.000 0.359 0.000 0.818 361 A HN 0.471 nan 8.150 nan 0.000 0.443 362 L N -0.703 120.587 121.223 0.111 0.000 2.046 362 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 362 L C 2.788 179.671 176.870 0.022 0.000 1.077 362 L CA 1.794 56.660 54.840 0.043 0.000 0.747 362 L CB -0.728 41.344 42.059 0.021 0.000 0.896 362 L HN 0.370 nan 8.230 nan 0.000 0.432 363 T N -0.450 114.103 114.554 -0.002 0.000 2.812 363 T HA -0.098 4.251 4.350 -0.002 0.000 0.264 363 T C 1.995 176.576 174.700 -0.198 0.000 1.042 363 T CA 1.182 63.225 62.100 -0.096 0.000 1.140 363 T CB -0.201 68.595 68.868 -0.119 0.000 0.870 363 T HN 0.423 nan 8.240 nan 0.000 0.445 364 A N 1.250 124.003 122.820 -0.110 0.000 1.898 364 A HA 0.047 4.366 4.320 -0.002 0.000 0.216 364 A C 2.239 179.965 177.584 0.237 0.000 1.181 364 A CA 1.136 53.127 52.037 -0.077 0.000 0.620 364 A CB -0.766 18.314 19.000 0.134 0.000 0.819 364 A HN 0.392 nan 8.150 nan 0.000 0.442 365 L N 0.116 121.523 121.223 0.307 0.000 1.994 365 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 365 L C 2.425 179.356 176.870 0.102 0.000 1.071 365 L CA 2.471 57.425 54.840 0.190 0.000 0.745 365 L CB -1.134 40.872 42.059 -0.088 0.000 0.892 365 L HN 0.291 nan 8.230 nan 0.000 0.431 366 G N -1.055 107.772 108.800 0.045 0.000 2.446 366 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 366 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 366 G C 1.512 176.445 174.900 0.054 0.000 1.168 366 G CA 0.649 45.767 45.100 0.029 0.000 0.771 366 G HN 0.621 nan 8.290 nan 0.000 0.551 367 G N 0.973 109.791 108.800 0.030 0.000 2.422 367 G HA2 0.055 4.014 3.960 -0.002 0.000 0.218 367 G HA3 0.055 4.014 3.960 -0.002 0.000 0.218 367 G C 2.030 177.107 174.900 0.295 0.000 1.146 367 G CA 1.531 46.703 45.100 0.121 0.000 0.769 367 G HN 0.664 nan 8.290 nan 0.000 0.547 368 A N 0.447 123.475 122.820 0.346 0.000 1.898 368 A HA 0.095 4.414 4.320 -0.002 0.000 0.216 368 A C 2.443 180.117 177.584 0.150 0.000 1.181 368 A CA 1.706 53.903 52.037 0.266 0.000 0.620 368 A CB -0.309 18.858 19.000 0.278 0.000 0.819 368 A HN 0.288 nan 8.150 nan 0.000 0.442 369 M N 0.122 119.794 119.600 0.120 0.000 2.086 369 M HA -0.157 4.322 4.480 -0.002 0.000 0.261 369 M C 1.777 178.117 176.300 0.068 0.000 1.067 369 M CA 1.531 56.876 55.300 0.075 0.000 1.116 369 M CB -1.695 30.937 32.600 0.053 0.000 1.348 369 M HN 0.556 nan 8.290 nan 0.000 0.407 370 N N 0.157 118.903 118.700 0.076 0.000 2.188 370 N HA -0.077 4.662 4.740 -0.002 0.000 0.184 370 N C 1.688 177.238 175.510 0.067 0.000 1.018 370 N CA 1.012 54.101 53.050 0.064 0.000 0.858 370 N CB -0.054 38.470 38.487 0.062 0.000 0.989 370 N HN 0.321 nan 8.380 nan 0.000 0.426 371 A N 1.086 123.959 122.820 0.088 0.000 2.019 371 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 371 A C 2.030 179.643 177.584 0.049 0.000 1.164 371 A CA 1.428 53.508 52.037 0.070 0.000 0.644 371 A CB -0.345 18.701 19.000 0.078 0.000 0.805 371 A HN 0.334 nan 8.150 nan 0.000 0.449 372 A N -1.779 121.072 122.820 0.051 0.000 2.302 372 A HA 0.440 4.759 4.320 -0.002 0.000 0.219 372 A C 1.619 179.222 177.584 0.031 0.000 1.243 372 A CA 1.038 53.097 52.037 0.037 0.000 0.856 372 A CB -0.979 18.044 19.000 0.039 0.000 0.893 372 A HN 1.808 nan 8.150 nan 0.000 0.491 373 G N -0.833 107.987 108.800 0.033 0.000 2.175 373 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 373 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 373 G C 0.352 175.268 174.900 0.027 0.000 0.982 373 G CA 0.029 45.145 45.100 0.027 0.000 0.641 373 G HN 0.464 nan 8.290 nan 0.000 0.527 374 R N 0.129 120.648 120.500 0.031 0.000 2.726 374 R HA 0.553 4.892 4.340 -0.002 0.000 0.272 374 R C 0.470 176.786 176.300 0.027 0.000 1.097 374 R CA -0.229 55.887 56.100 0.028 0.000 1.198 374 R CB 0.175 30.493 30.300 0.029 0.000 1.114 374 R HN 0.175 nan 8.270 nan 0.000 0.550 375 K N 1.847 122.260 120.400 0.023 0.000 3.163 375 K HA 0.314 4.633 4.320 -0.002 0.000 0.186 375 K C -0.205 176.406 176.600 0.018 0.000 1.111 375 K CA -0.174 56.125 56.287 0.020 0.000 0.918 375 K CB 0.417 32.927 32.500 0.017 0.000 1.059 375 K HN 0.347 nan 8.250 nan 0.000 0.558 376 L N 0.873 122.107 121.223 0.020 0.000 2.417 376 L HA 0.259 4.598 4.340 -0.002 0.000 0.268 376 L C 0.800 177.678 176.870 0.012 0.000 1.158 376 L CA -0.504 54.346 54.840 0.016 0.000 0.819 376 L CB 0.813 42.883 42.059 0.017 0.000 1.112 376 L HN 0.266 nan 8.230 nan 0.000 0.458 377 A N 3.942 126.767 122.820 0.009 0.000 3.004 377 A HA 0.314 4.633 4.320 -0.002 0.000 0.286 377 A C 1.127 178.712 177.584 0.003 0.000 1.632 377 A CA -0.305 51.735 52.037 0.006 0.000 1.339 377 A CB -0.567 18.436 19.000 0.005 0.000 1.136 377 A HN 0.810 nan 8.150 nan 0.000 0.577 378 I N 1.304 121.874 120.570 0.002 0.000 2.179 378 I HA -0.213 3.956 4.170 -0.002 0.000 0.242 378 I C 2.702 178.814 176.117 -0.008 0.000 1.088 378 I CA 1.590 62.887 61.300 -0.005 0.000 1.357 378 I CB -0.311 37.682 38.000 -0.011 0.000 1.051 378 I HN 0.600 nan 8.210 nan 0.000 0.409 379 G N 0.813 109.609 108.800 -0.006 0.000 2.476 379 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.218 379 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.218 379 G C 1.709 176.605 174.900 -0.006 0.000 1.164 379 G CA 1.009 46.105 45.100 -0.006 0.000 0.768 379 G HN 0.307 nan 8.290 nan 0.000 0.560 380 K N 0.233 120.631 120.400 -0.003 0.000 2.063 380 K HA -0.050 4.269 4.320 -0.002 0.000 0.208 380 K C 2.664 179.261 176.600 -0.004 0.000 1.048 380 K CA 1.388 57.674 56.287 -0.003 0.000 0.928 380 K CB -0.601 31.899 32.500 -0.001 0.000 0.713 380 K HN 0.248 nan 8.250 nan 0.000 0.442 381 G N 1.604 110.402 108.800 -0.004 0.000 2.459 381 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 381 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 381 G C 1.383 176.279 174.900 -0.006 0.000 1.183 381 G CA 0.875 45.972 45.100 -0.004 0.000 0.776 381 G HN 0.184 nan 8.290 nan 0.000 0.552 382 I N 1.278 121.843 120.570 -0.008 0.000 2.226 382 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 382 I C 2.587 178.698 176.117 -0.011 0.000 1.100 382 I CA 1.017 62.310 61.300 -0.011 0.000 1.374 382 I CB -1.317 36.674 38.000 -0.014 0.000 1.057 382 I HN 0.350 nan 8.210 nan 0.000 0.413 383 E N 0.779 120.974 120.200 -0.010 0.000 2.110 383 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 383 E C 2.329 178.924 176.600 -0.009 0.000 0.988 383 E CA 1.318 57.712 56.400 -0.009 0.000 0.804 383 E CB -0.100 29.596 29.700 -0.007 0.000 0.745 383 E HN 0.493 nan 8.360 nan 0.000 0.458 384 A N 1.379 124.195 122.820 -0.008 0.000 1.930 384 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 384 A C 2.363 179.940 177.584 -0.011 0.000 1.175 384 A CA 1.512 53.544 52.037 -0.008 0.000 0.627 384 A CB -0.511 18.486 19.000 -0.006 0.000 0.815 384 A HN 0.287 nan 8.150 nan 0.000 0.443 385 A N -0.468 122.345 122.820 -0.012 0.000 1.877 385 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 385 A C 2.108 179.680 177.584 -0.019 0.000 1.186 385 A CA 1.705 53.732 52.037 -0.017 0.000 0.620 385 A CB -0.637 18.355 19.000 -0.015 0.000 0.822 385 A HN 0.614 nan 8.150 nan 0.000 0.443 386 L N -0.156 121.056 121.223 -0.018 0.000 2.083 386 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 386 L C 2.680 179.540 176.870 -0.016 0.000 1.083 386 L CA 2.090 56.919 54.840 -0.019 0.000 0.752 386 L CB -0.806 41.242 42.059 -0.018 0.000 0.899 386 L HN 0.360 nan 8.230 nan 0.000 0.433 387 A N -1.332 121.480 122.820 -0.014 0.000 1.933 387 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 387 A C 2.287 179.864 177.584 -0.012 0.000 1.175 387 A CA 1.933 53.963 52.037 -0.011 0.000 0.628 387 A CB -1.053 17.941 19.000 -0.009 0.000 0.814 387 A HN 0.296 nan 8.150 nan 0.000 0.444 388 V N 0.260 120.166 119.914 -0.014 0.000 2.295 388 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 388 V C 2.430 178.515 176.094 -0.016 0.000 1.049 388 V CA 2.132 64.423 62.300 -0.015 0.000 1.024 388 V CB -0.670 31.142 31.823 -0.019 0.000 0.648 388 V HN 0.591 nan 8.190 nan 0.000 0.447 389 I N 0.114 120.672 120.570 -0.020 0.000 2.179 389 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 389 I C 2.199 178.307 176.117 -0.016 0.000 1.088 389 I CA 1.686 62.974 61.300 -0.020 0.000 1.357 389 I CB -0.539 37.446 38.000 -0.026 0.000 1.051 389 I HN 0.302 nan 8.210 nan 0.000 0.409 390 D N 0.969 121.361 120.400 -0.015 0.000 2.219 390 D HA -0.081 4.558 4.640 -0.002 0.000 0.205 390 D C 2.111 178.406 176.300 -0.010 0.000 0.970 390 D CA 1.267 55.260 54.000 -0.013 0.000 0.851 390 D CB -0.041 40.752 40.800 -0.012 0.000 0.943 390 D HN 0.351 nan 8.370 nan 0.000 0.488 391 A N 0.373 123.188 122.820 -0.009 0.000 2.123 391 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 391 A C 0.832 178.413 177.584 -0.005 0.000 1.152 391 A CA -0.006 52.027 52.037 -0.006 0.000 0.728 391 A CB -0.184 18.813 19.000 -0.006 0.000 0.814 391 A HN 0.060 nan 8.150 nan 0.000 0.464 392 D N 0.347 120.744 120.400 -0.005 0.000 2.450 392 D HA 0.417 5.056 4.640 -0.002 0.000 0.247 392 D C 0.382 176.682 176.300 -0.001 0.000 1.162 392 D CA 0.716 54.715 54.000 -0.002 0.000 0.879 392 D CB 0.706 41.505 40.800 -0.002 0.000 1.163 392 D HN 0.393 nan 8.370 nan 0.000 0.472 393 A N 0.000 122.821 122.820 0.002 0.000 2.254 393 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 393 A CA 0.000 52.038 52.037 0.001 0.000 0.836 393 A CB 0.000 19.002 19.000 0.002 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486