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 2xlu_1_C DATA FIRST_RESID 6 DATA SEQUENCE MATRIAILGA GPSGMAQLRA FQSAQEKGAE IPELVCFEKQ ADWGGQWNYT DATA SEQUENCE WRTGLDENGE PVHSSMYRYL WSNGPKECLE FADYTFDEHF GKPIASYPPR DATA SEQUENCE EVLWDYIKGR VEKAGVRKYI RFNTAVRHVE FNEDSQTFTV TVQDHTTDTI DATA SEQUENCE YSAAFDYVVC CTGHFSTPYV PEFEGFEKFG GRILHAHDFR DALEFKDKTV DATA SEQUENCE LLVGSSYSAE DIGSQCYKYG AKKLISCYRT APMGYKWPEN WDERPNLVRV DATA SEQUENCE DTENAYFADG SSEKVDAIIL CTGYIHHFPF LNDDLRLVTN NRLWPLNLYK DATA SEQUENCE GVVWEDNPKF FYIGMQDQWY SFNMFDAQAW YARDVIMGRL PLPSKEEMKA DATA SEQUENCE DSMAWREKEL TLVTAEEMYT YQGDYIQNLI DMTDYPSFDI PATNKTFLEW DATA SEQUENCE KHHKKENIMT FRDHSYRSLM TGTMAPKHHT PWIDALDDSL EAYLS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.296 176.300 -0.006 0.000 1.140 6 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 6 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 7 A N 0.503 123.329 122.820 0.010 0.000 1.908 7 A HA -0.028 4.292 4.320 0.000 0.000 0.218 7 A C 0.991 178.587 177.584 0.020 0.000 1.181 7 A CA 2.254 54.299 52.037 0.013 0.000 0.627 7 A CB -0.889 18.125 19.000 0.023 0.000 0.818 7 A HN 0.862 nan 8.150 nan 0.000 0.445 8 T N -2.333 112.251 114.554 0.051 0.000 2.813 8 T HA 0.484 4.834 4.350 0.000 0.000 0.297 8 T C -0.057 174.675 174.700 0.053 0.000 1.036 8 T CA -0.500 61.659 62.100 0.098 0.000 1.044 8 T CB 0.986 69.991 68.868 0.229 0.000 0.993 8 T HN 0.419 nan 8.240 nan 0.000 0.535 9 R N 1.051 121.613 120.500 0.103 0.000 2.575 9 R HA 0.570 4.910 4.340 0.000 0.000 0.293 9 R C -1.218 175.248 176.300 0.277 0.000 0.983 9 R CA -0.838 55.314 56.100 0.086 0.000 0.887 9 R CB 0.980 31.256 30.300 -0.040 0.000 1.184 9 R HN 0.606 nan 8.270 nan 0.000 0.445 10 I N 2.712 123.399 120.570 0.194 0.000 2.474 10 I HA 0.504 4.674 4.170 0.000 0.000 0.294 10 I C -0.123 175.972 176.117 -0.037 0.000 1.005 10 I CA -0.958 60.410 61.300 0.113 0.000 1.113 10 I CB 1.629 39.499 38.000 -0.217 0.000 1.289 10 I HN 0.699 nan 8.210 nan 0.000 0.436 11 A N 7.223 129.816 122.820 -0.379 0.000 2.304 11 A HA 0.820 5.140 4.320 0.000 0.000 0.323 11 A C -0.512 176.815 177.584 -0.429 0.000 1.195 11 A CA -0.453 51.150 52.037 -0.723 0.000 0.826 11 A CB 0.696 18.924 19.000 -1.286 0.000 1.184 11 A HN 0.642 nan 8.150 nan 0.000 0.496 12 I N 2.989 123.350 120.570 -0.348 0.000 2.362 12 I HA 0.250 4.420 4.170 0.000 0.000 0.289 12 I C -0.709 175.286 176.117 -0.204 0.000 0.994 12 I CA -0.242 60.899 61.300 -0.265 0.000 1.158 12 I CB 1.584 39.450 38.000 -0.223 0.000 1.315 12 I HN 0.501 nan 8.210 nan 0.000 0.451 13 L N 7.079 128.172 121.223 -0.217 0.000 2.270 13 L HA 0.703 5.043 4.340 0.000 0.000 0.286 13 L C 0.522 177.302 176.870 -0.151 0.000 1.059 13 L CA -0.414 54.302 54.840 -0.207 0.000 0.839 13 L CB 0.349 42.215 42.059 -0.323 0.000 1.221 13 L HN 0.888 nan 8.230 nan 0.000 0.431 14 G N 2.580 111.309 108.800 -0.118 0.000 2.697 14 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 14 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 14 G C -0.430 174.438 174.900 -0.054 0.000 1.179 14 G CA -0.317 44.730 45.100 -0.089 0.000 0.765 14 G HN 0.823 nan 8.290 nan 0.000 0.649 15 A N 0.806 123.630 122.820 0.006 0.000 2.674 15 A HA 0.812 5.132 4.320 0.000 0.000 0.286 15 A C 1.152 178.843 177.584 0.178 0.000 0.980 15 A CA 1.110 53.210 52.037 0.105 0.000 1.028 15 A CB -0.105 18.993 19.000 0.164 0.000 1.199 15 A HN 2.238 nan 8.150 nan 0.000 0.499 16 G N 0.117 108.976 108.800 0.097 0.000 2.494 16 G HA2 0.441 4.401 3.960 0.000 0.000 0.270 16 G HA3 0.441 4.401 3.960 0.000 0.000 0.270 16 G C -1.151 173.785 174.900 0.060 0.000 1.423 16 G CA -1.003 44.180 45.100 0.138 0.000 1.055 16 G HN 0.063 nan 8.290 nan 0.000 0.536 17 P HA -0.165 nan 4.420 nan 0.000 0.217 17 P C 2.276 179.575 177.300 -0.002 0.000 1.158 17 P CA 2.113 65.199 63.100 -0.024 0.000 0.887 17 P CB 0.032 31.796 31.700 0.106 0.000 0.792 18 S N -0.802 114.824 115.700 -0.123 0.000 2.344 18 S HA -0.121 4.349 4.470 0.000 0.000 0.217 18 S C 2.240 176.814 174.600 -0.042 0.000 1.033 18 S CA 1.686 59.807 58.200 -0.132 0.000 1.017 18 S CB -1.616 61.416 63.200 -0.279 0.000 0.941 18 S HN 0.279 nan 8.310 nan 0.000 0.430 19 G N 1.587 110.359 108.800 -0.047 0.000 2.547 19 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 19 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 19 G C 1.395 176.282 174.900 -0.022 0.000 1.140 19 G CA 1.479 46.556 45.100 -0.037 0.000 0.760 19 G HN 0.431 nan 8.290 nan 0.000 0.583 20 M N 0.642 120.226 119.600 -0.028 0.000 2.117 20 M HA 0.023 4.503 4.480 0.000 0.000 0.262 20 M C 3.062 179.303 176.300 -0.098 0.000 1.065 20 M CA 1.495 56.738 55.300 -0.094 0.000 1.114 20 M CB -0.237 32.225 32.600 -0.230 0.000 1.361 20 M HN 0.303 nan 8.290 nan 0.000 0.408 21 A N -0.438 122.363 122.820 -0.032 0.000 1.902 21 A HA -0.218 4.102 4.320 0.000 0.000 0.217 21 A C 2.018 179.610 177.584 0.014 0.000 1.181 21 A CA 1.778 53.850 52.037 0.057 0.000 0.623 21 A CB -0.671 18.451 19.000 0.204 0.000 0.818 21 A HN 0.436 nan 8.150 nan 0.000 0.443 22 Q N -0.026 119.761 119.800 -0.021 0.000 2.050 22 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 22 Q C 1.890 177.861 176.000 -0.048 0.000 0.980 22 Q CA 1.759 57.521 55.803 -0.068 0.000 0.840 22 Q CB -0.506 28.201 28.738 -0.053 0.000 0.898 22 Q HN 0.661 nan 8.270 nan 0.000 0.424 23 L N -0.199 121.006 121.223 -0.030 0.000 2.017 23 L HA -0.191 4.149 4.340 0.000 0.000 0.208 23 L C 2.549 179.387 176.870 -0.053 0.000 1.073 23 L CA 1.576 56.408 54.840 -0.014 0.000 0.745 23 L CB -0.466 41.611 42.059 0.031 0.000 0.894 23 L HN 0.181 nan 8.230 nan 0.000 0.432 24 R N 0.794 121.229 120.500 -0.107 0.000 2.105 24 R HA -0.157 4.183 4.340 0.000 0.000 0.239 24 R C 2.147 178.233 176.300 -0.357 0.000 1.135 24 R CA 1.716 57.725 56.100 -0.152 0.000 0.967 24 R CB -0.707 29.520 30.300 -0.123 0.000 0.861 24 R HN 0.325 nan 8.270 nan 0.000 0.442 25 A N -0.594 121.843 122.820 -0.639 0.000 1.940 25 A HA -0.108 4.212 4.320 0.000 0.000 0.219 25 A C 2.056 179.110 177.584 -0.884 0.000 1.176 25 A CA 1.499 52.708 52.037 -1.381 0.000 0.631 25 A CB -0.724 17.394 19.000 -1.471 0.000 0.814 25 A HN 0.399 nan 8.150 nan 0.000 0.446 26 F N -0.479 119.172 119.950 -0.498 0.000 2.187 26 F HA -0.112 4.415 4.527 0.000 0.000 0.295 26 F C 2.652 178.286 175.800 -0.276 0.000 1.091 26 F CA 1.585 59.358 58.000 -0.379 0.000 1.308 26 F CB -0.350 38.434 39.000 -0.359 0.000 1.030 26 F HN 0.241 nan 8.300 nan 0.000 0.487 27 Q N 0.446 120.230 119.800 -0.027 0.000 2.077 27 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 27 Q C 2.266 178.235 176.000 -0.051 0.000 0.989 27 Q CA 2.199 58.001 55.803 -0.003 0.000 0.853 27 Q CB -0.461 28.288 28.738 0.018 0.000 0.907 27 Q HN 0.324 nan 8.270 nan 0.000 0.418 28 S N 0.354 115.978 115.700 -0.127 0.000 2.359 28 S HA -0.163 4.307 4.470 0.000 0.000 0.224 28 S C 1.961 176.517 174.600 -0.073 0.000 1.035 28 S CA 1.297 59.449 58.200 -0.079 0.000 1.018 28 S CB -0.405 62.766 63.200 -0.049 0.000 0.876 28 S HN 0.600 nan 8.310 nan 0.000 0.448 29 A N 0.948 123.678 122.820 -0.149 0.000 1.940 29 A HA -0.226 4.094 4.320 0.000 0.000 0.219 29 A C 2.086 179.644 177.584 -0.043 0.000 1.176 29 A CA 1.920 53.894 52.037 -0.104 0.000 0.631 29 A CB -0.702 18.202 19.000 -0.160 0.000 0.814 29 A HN 0.618 nan 8.150 nan 0.000 0.446 30 Q N -0.728 119.055 119.800 -0.027 0.000 2.046 30 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 30 Q C 2.025 178.025 176.000 0.000 0.000 0.975 30 Q CA 1.834 57.635 55.803 -0.003 0.000 0.836 30 Q CB -0.189 28.558 28.738 0.015 0.000 0.896 30 Q HN 0.618 nan 8.270 nan 0.000 0.428 31 E N 0.912 121.112 120.200 -0.000 0.000 2.130 31 E HA -0.184 4.166 4.350 0.000 0.000 0.196 31 E C 1.034 177.637 176.600 0.006 0.000 0.998 31 E CA 1.534 57.936 56.400 0.004 0.000 0.806 31 E CB 0.061 29.765 29.700 0.006 0.000 0.738 31 E HN 0.262 nan 8.360 nan 0.000 0.459 32 K N -1.472 118.930 120.400 0.004 0.000 2.505 32 K HA 0.182 4.502 4.320 0.000 0.000 0.192 32 K C 0.699 177.302 176.600 0.005 0.000 1.025 32 K CA 0.469 56.761 56.287 0.009 0.000 1.086 32 K CB 0.398 32.907 32.500 0.015 0.000 0.840 32 K HN 0.305 nan 8.250 nan 0.000 0.514 33 G N 0.382 109.183 108.800 0.002 0.000 2.184 33 G HA2 -0.218 3.742 3.960 0.000 0.000 0.206 33 G HA3 -0.218 3.742 3.960 0.000 0.000 0.206 33 G C 0.106 175.006 174.900 0.000 0.000 0.995 33 G CA -0.149 44.953 45.100 0.002 0.000 0.651 33 G HN 0.405 nan 8.290 nan 0.000 0.511 34 A N -0.042 122.776 122.820 -0.004 0.000 2.322 34 A HA 0.722 5.042 4.320 0.000 0.000 0.269 34 A C 0.326 177.909 177.584 -0.002 0.000 1.094 34 A CA 0.214 52.248 52.037 -0.006 0.000 0.807 34 A CB 0.579 19.570 19.000 -0.015 0.000 1.047 34 A HN 0.521 nan 8.150 nan 0.000 0.487 35 E N 0.415 120.614 120.200 -0.002 0.000 2.324 35 E HA 0.394 4.744 4.350 0.000 0.000 0.271 35 E C -0.248 176.351 176.600 -0.001 0.000 1.028 35 E CA -0.031 56.367 56.400 -0.003 0.000 0.890 35 E CB 0.243 29.942 29.700 -0.002 0.000 1.004 35 E HN 0.530 nan 8.360 nan 0.000 0.431 36 I N 1.160 121.724 120.570 -0.010 0.000 2.910 36 I HA 0.672 4.842 4.170 0.000 0.000 0.310 36 I C -2.456 173.606 176.117 -0.092 0.000 1.043 36 I CA -3.045 58.246 61.300 -0.015 0.000 1.053 36 I CB 1.640 39.651 38.000 0.017 0.000 1.242 36 I HN 0.318 nan 8.210 nan 0.000 0.452 37 P HA 0.116 nan 4.420 nan 0.000 0.273 37 P C -1.016 176.122 177.300 -0.271 0.000 1.250 37 P CA -0.266 62.710 63.100 -0.207 0.000 0.793 37 P CB 0.361 31.903 31.700 -0.264 0.000 1.011 38 E N 0.560 120.650 120.200 -0.184 0.000 2.383 38 E HA 0.198 4.548 4.350 0.000 0.000 0.264 38 E C -0.359 176.063 176.600 -0.296 0.000 1.050 38 E CA 0.065 56.355 56.400 -0.185 0.000 0.896 38 E CB 0.266 29.910 29.700 -0.093 0.000 0.982 38 E HN 0.324 nan 8.360 nan 0.000 0.424 39 L N 1.368 122.361 121.223 -0.385 0.000 2.362 39 L HA 0.466 4.806 4.340 0.000 0.000 0.275 39 L C -0.568 176.155 176.870 -0.246 0.000 0.998 39 L CA -1.034 53.522 54.840 -0.473 0.000 0.820 39 L CB 1.872 43.392 42.059 -0.899 0.000 1.270 39 L HN 0.124 nan 8.230 nan 0.000 0.415 40 V N 1.842 121.645 119.914 -0.186 0.000 2.483 40 V HA 0.338 4.458 4.120 0.000 0.000 0.297 40 V C -0.626 175.153 176.094 -0.524 0.000 1.027 40 V CA -0.584 61.543 62.300 -0.289 0.000 0.855 40 V CB 2.004 33.743 31.823 -0.140 0.000 0.995 40 V HN 0.922 nan 8.190 nan 0.000 0.424 41 C N 6.650 125.638 119.300 -0.520 0.000 2.351 41 C HA 0.779 5.239 4.460 0.000 0.000 0.326 41 C C -0.624 174.013 174.990 -0.588 0.000 1.272 41 C CA -0.638 58.095 59.018 -0.474 0.000 1.650 41 C CB -0.225 27.351 27.740 -0.272 0.000 2.257 41 C HN 0.682 nan 8.230 nan 0.000 0.505 42 F N 4.020 123.819 119.950 -0.251 0.000 2.436 42 F HA 0.578 5.105 4.527 0.000 0.000 0.340 42 F C 0.227 175.879 175.800 -0.246 0.000 1.113 42 F CA -0.171 57.684 58.000 -0.243 0.000 1.022 42 F CB 1.419 40.275 39.000 -0.241 0.000 1.128 42 F HN 0.601 nan 8.300 nan 0.000 0.466 43 E N 2.582 122.741 120.200 -0.067 0.000 2.241 43 E HA 0.256 4.606 4.350 0.000 0.000 0.263 43 E C 0.159 176.794 176.600 0.058 0.000 0.882 43 E CA -0.806 55.565 56.400 -0.048 0.000 0.769 43 E CB 1.338 30.971 29.700 -0.111 0.000 1.185 43 E HN 0.593 nan 8.360 nan 0.000 0.415 44 K N 2.901 123.333 120.400 0.053 0.000 2.283 44 K HA 0.005 4.325 4.320 0.000 0.000 0.202 44 K C 0.291 176.968 176.600 0.128 0.000 1.048 44 K CA 0.681 57.023 56.287 0.093 0.000 0.948 44 K CB 0.185 32.723 32.500 0.063 0.000 0.742 44 K HN 0.472 nan 8.250 nan 0.000 0.458 45 Q N -0.134 119.754 119.800 0.146 0.000 2.249 45 Q HA 0.341 4.681 4.340 0.000 0.000 0.226 45 Q C 0.680 176.812 176.000 0.220 0.000 0.983 45 Q CA -0.138 55.753 55.803 0.147 0.000 0.930 45 Q CB 1.310 30.129 28.738 0.136 0.000 1.193 45 Q HN 0.305 nan 8.270 nan 0.000 0.508 46 A N 0.655 123.537 122.820 0.104 0.000 2.239 46 A HA -0.033 4.287 4.320 0.000 0.000 0.209 46 A C 0.011 177.420 177.584 -0.291 0.000 1.171 46 A CA 0.959 52.994 52.037 -0.004 0.000 0.768 46 A CB 0.089 19.073 19.000 -0.027 0.000 0.790 46 A HN 0.647 nan 8.150 nan 0.000 0.478 47 D N -2.602 117.720 120.400 -0.130 0.000 2.622 47 D HA 0.438 5.078 4.640 0.000 0.000 0.255 47 D C -0.804 175.668 176.300 0.287 0.000 1.246 47 D CA -0.620 53.192 54.000 -0.314 0.000 0.795 47 D CB 0.615 41.408 40.800 -0.012 0.000 1.369 47 D HN 0.139 nan 8.370 nan 0.000 0.425 48 W N 1.189 122.681 121.300 0.321 0.000 2.089 48 W HA 0.615 5.275 4.660 -0.000 0.000 0.362 48 W C 0.965 177.746 176.519 0.437 0.000 1.362 48 W CA -0.236 57.357 57.345 0.413 0.000 1.460 48 W CB -0.901 28.766 29.460 0.344 0.000 1.204 48 W HN 0.744 nan 8.180 nan 0.000 0.657 49 G N -1.436 107.737 108.800 0.623 0.000 2.316 49 G HA2 0.245 4.205 3.960 0.000 0.000 0.203 49 G HA3 0.245 4.205 3.960 0.000 0.000 0.203 49 G C 1.088 176.256 174.900 0.446 0.000 0.999 49 G CA 0.772 46.203 45.100 0.552 0.000 0.649 49 G HN 2.095 nan 8.290 nan 0.000 0.489 50 G N 0.238 109.236 108.800 0.330 0.000 2.556 50 G HA2 -0.301 3.659 3.960 0.000 0.000 0.283 50 G HA3 -0.301 3.659 3.960 0.000 0.000 0.283 50 G C 1.060 176.119 174.900 0.265 0.000 1.177 50 G CA 1.326 46.579 45.100 0.254 0.000 0.978 50 G HN 1.009 nan 8.290 nan 0.000 0.554 51 Q N -0.302 119.636 119.800 0.230 0.000 2.077 51 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 51 Q C 2.557 178.458 176.000 -0.165 0.000 0.989 51 Q CA 2.827 58.601 55.803 -0.048 0.000 0.853 51 Q CB -0.295 28.270 28.738 -0.289 0.000 0.907 51 Q HN 0.743 nan 8.270 nan 0.000 0.418 52 W N 1.417 122.767 121.300 0.084 0.000 2.424 52 W HA -0.106 4.554 4.660 0.000 0.000 0.264 52 W C 0.954 177.221 176.519 -0.421 0.000 1.229 52 W CA 0.143 57.481 57.345 -0.011 0.000 1.208 52 W CB -0.450 29.122 29.460 0.186 0.000 1.127 52 W HN 0.077 nan 8.180 nan 0.000 0.588 53 N N 0.958 119.508 118.700 -0.251 0.000 2.402 53 N HA -0.059 4.681 4.740 0.000 0.000 0.252 53 N C -0.853 174.461 175.510 -0.326 0.000 1.118 53 N CA -0.550 52.159 53.050 -0.568 0.000 0.945 53 N CB -0.191 38.218 38.487 -0.131 0.000 1.147 53 N HN 0.073 nan 8.380 nan 0.000 0.495 54 Y N 2.975 122.991 120.300 -0.475 0.000 2.336 54 Y HA 0.371 4.921 4.550 0.000 0.000 0.331 54 Y C 0.291 176.088 175.900 -0.171 0.000 1.211 54 Y CA 0.275 58.224 58.100 -0.251 0.000 1.346 54 Y CB 0.833 39.182 38.460 -0.186 0.000 1.271 54 Y HN 0.425 nan 8.280 nan 0.000 0.538 55 T N 6.466 120.397 114.554 -1.039 0.000 2.923 55 T HA 0.181 4.531 4.350 0.000 0.000 0.311 55 T C 0.179 174.294 174.700 -0.974 0.000 1.183 55 T CA -0.559 61.067 62.100 -0.789 0.000 1.020 55 T CB 0.327 68.867 68.868 -0.547 0.000 1.165 55 T HN 0.849 nan 8.240 nan 0.000 0.482 56 W N 3.715 124.745 121.300 -0.450 0.000 2.770 56 W HA 0.239 4.899 4.660 0.000 0.000 0.256 56 W C 0.406 176.802 176.519 -0.204 0.000 1.291 56 W CA -0.557 56.637 57.345 -0.251 0.000 1.396 56 W CB -0.510 28.913 29.460 -0.062 0.000 1.114 56 W HN 0.394 nan 8.180 nan 0.000 0.637 57 R N 1.146 121.083 120.500 -0.938 0.000 2.707 57 R HA 0.388 4.728 4.340 0.000 0.000 0.270 57 R C -0.442 175.609 176.300 -0.415 0.000 1.083 57 R CA 0.512 56.068 56.100 -0.907 0.000 1.182 57 R CB 0.788 30.441 30.300 -1.079 0.000 1.084 57 R HN -0.260 nan 8.270 nan 0.000 0.528 58 T N -0.659 113.731 114.554 -0.274 0.000 3.041 58 T HA 0.420 4.770 4.350 0.000 0.000 0.321 58 T C 0.343 175.005 174.700 -0.062 0.000 1.184 58 T CA 0.401 62.420 62.100 -0.134 0.000 1.050 58 T CB 1.639 70.479 68.868 -0.046 0.000 1.159 58 T HN 0.831 nan 8.240 nan 0.000 0.469 59 G N 3.241 112.043 108.800 0.004 0.000 4.430 59 G HA2 -0.220 3.740 3.960 0.000 0.000 0.332 59 G HA3 -0.220 3.740 3.960 0.000 0.000 0.332 59 G C -0.712 174.203 174.900 0.024 0.000 1.338 59 G CA 0.428 45.555 45.100 0.045 0.000 1.024 59 G HN 0.743 nan 8.290 nan 0.000 0.750 60 L N 2.936 124.149 121.223 -0.016 0.000 2.346 60 L HA 0.599 4.939 4.340 0.000 0.000 0.276 60 L C 0.486 177.305 176.870 -0.085 0.000 1.006 60 L CA -0.339 54.484 54.840 -0.029 0.000 0.817 60 L CB 1.574 43.623 42.059 -0.017 0.000 1.272 60 L HN 0.812 nan 8.230 nan 0.000 0.421 61 D N 1.871 122.212 120.400 -0.098 0.000 2.348 61 D HA 0.001 4.641 4.640 0.000 0.000 0.272 61 D C 0.833 177.048 176.300 -0.143 0.000 1.237 61 D CA -0.077 53.829 54.000 -0.157 0.000 1.042 61 D CB 0.192 40.907 40.800 -0.141 0.000 1.117 61 D HN 0.596 nan 8.370 nan 0.000 0.548 62 E N -0.562 119.551 120.200 -0.145 0.000 2.516 62 E HA -0.147 4.203 4.350 0.000 0.000 0.199 62 E C 0.028 176.555 176.600 -0.123 0.000 1.069 62 E CA 0.623 56.964 56.400 -0.100 0.000 0.876 62 E CB -0.700 28.966 29.700 -0.056 0.000 0.843 62 E HN 0.553 nan 8.360 nan 0.000 0.530 63 N N -0.521 118.057 118.700 -0.204 0.000 2.171 63 N HA 0.209 4.949 4.740 0.000 0.000 0.212 63 N C 0.704 176.045 175.510 -0.281 0.000 1.184 63 N CA 0.261 53.094 53.050 -0.362 0.000 0.888 63 N CB 1.452 39.420 38.487 -0.865 0.000 1.038 63 N HN 0.284 nan 8.380 nan 0.000 0.517 64 G N 0.557 109.268 108.800 -0.147 0.000 2.195 64 G HA2 -0.216 3.744 3.960 0.000 0.000 0.224 64 G HA3 -0.216 3.744 3.960 0.000 0.000 0.224 64 G C -0.307 174.570 174.900 -0.038 0.000 0.990 64 G CA -0.362 44.698 45.100 -0.067 0.000 0.639 64 G HN 0.151 nan 8.290 nan 0.000 0.514 65 E N 1.830 121.992 120.200 -0.062 0.000 2.313 65 E HA 0.386 4.736 4.350 0.000 0.000 0.276 65 E C -2.297 174.317 176.600 0.023 0.000 1.031 65 E CA -2.150 54.254 56.400 0.008 0.000 0.857 65 E CB 0.742 30.454 29.700 0.020 0.000 1.040 65 E HN 0.164 nan 8.360 nan 0.000 0.408 66 P HA -0.084 nan 4.420 nan 0.000 0.261 66 P C -0.045 177.310 177.300 0.092 0.000 1.173 66 P CA 0.185 63.329 63.100 0.073 0.000 0.760 66 P CB 0.330 32.086 31.700 0.093 0.000 0.783 67 V N 3.511 123.475 119.914 0.084 0.000 2.740 67 V HA -0.063 4.057 4.120 0.000 0.000 0.303 67 V C 1.793 177.985 176.094 0.163 0.000 1.054 67 V CA 0.655 62.989 62.300 0.056 0.000 1.106 67 V CB 0.394 32.191 31.823 -0.043 0.000 0.957 67 V HN 0.705 nan 8.190 nan 0.000 0.486 68 H N 2.528 121.629 119.070 0.051 0.000 2.406 68 H HA 0.152 4.708 4.556 0.000 0.000 0.304 68 H C 1.636 177.042 175.328 0.129 0.000 1.042 68 H CA 1.197 57.305 56.048 0.100 0.000 1.360 68 H CB 0.241 30.034 29.762 0.052 0.000 1.448 68 H HN 0.640 nan 8.280 nan 0.000 0.553 69 S N -0.269 115.398 115.700 -0.055 0.000 2.549 69 S HA 0.048 4.518 4.470 0.000 0.000 0.283 69 S C 0.779 175.253 174.600 -0.210 0.000 1.320 69 S CA 0.157 58.269 58.200 -0.146 0.000 1.058 69 S CB 0.598 63.715 63.200 -0.139 0.000 0.882 69 S HN 0.478 nan 8.310 nan 0.000 0.498 70 S N 4.294 119.905 115.700 -0.148 0.000 2.540 70 S HA 0.270 4.740 4.470 0.000 0.000 0.218 70 S C 0.363 174.911 174.600 -0.087 0.000 0.977 70 S CA -0.175 58.004 58.200 -0.036 0.000 0.918 70 S CB -0.085 63.184 63.200 0.116 0.000 0.806 70 S HN 0.692 nan 8.310 nan 0.000 0.496 71 M N 2.164 121.647 119.600 -0.194 0.000 2.249 71 M HA 0.353 4.833 4.480 0.000 0.000 0.351 71 M C -0.573 175.723 176.300 -0.007 0.000 1.180 71 M CA -0.383 54.746 55.300 -0.285 0.000 1.127 71 M CB 0.766 33.200 32.600 -0.277 0.000 1.546 71 M HN 0.293 nan 8.290 nan 0.000 0.461 72 Y N -0.671 119.757 120.300 0.214 0.000 2.621 72 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 72 Y C -0.034 175.849 175.900 -0.029 0.000 1.074 72 Y CA -1.826 56.387 58.100 0.189 0.000 1.149 72 Y CB 0.402 38.960 38.460 0.162 0.000 1.302 72 Y HN 0.417 nan 8.280 nan 0.000 0.501 73 R N 0.634 121.057 120.500 -0.127 0.000 2.638 73 R HA -0.097 4.243 4.340 0.000 0.000 0.268 73 R C -0.814 175.276 176.300 -0.350 0.000 1.006 73 R CA 0.359 56.051 56.100 -0.679 0.000 1.088 73 R CB -0.815 28.601 30.300 -1.474 0.000 0.950 73 R HN 1.066 nan 8.270 nan 0.000 0.419 74 Y N -3.063 117.369 120.300 0.219 0.000 4.907 74 Y HA -0.262 4.288 4.550 0.000 0.000 0.246 74 Y C 0.481 176.778 175.900 0.661 0.000 0.968 74 Y CA -0.021 58.333 58.100 0.423 0.000 1.961 74 Y CB -2.448 36.147 38.460 0.225 0.000 1.487 74 Y HN 0.610 nan 8.280 nan 0.000 0.575 75 L N 1.090 122.713 121.223 0.666 0.000 2.410 75 L HA 0.341 4.681 4.340 0.000 0.000 0.273 75 L C -0.199 177.147 176.870 0.792 0.000 1.152 75 L CA 0.069 55.292 54.840 0.639 0.000 0.855 75 L CB 0.272 42.392 42.059 0.102 0.000 1.129 75 L HN 0.166 nan 8.230 nan 0.000 0.463 76 W N 2.946 124.483 121.300 0.396 0.000 2.781 76 W HA 0.404 5.064 4.660 0.000 0.000 0.345 76 W C 0.124 176.851 176.519 0.346 0.000 1.085 76 W CA -1.408 56.141 57.345 0.340 0.000 1.198 76 W CB 0.990 30.658 29.460 0.346 0.000 1.423 76 W HN 0.571 nan 8.180 nan 0.000 0.532 77 S N 1.725 117.773 115.700 0.579 0.000 2.952 77 S HA -0.237 4.233 4.470 0.000 0.000 0.351 77 S C 0.756 175.693 174.600 0.563 0.000 1.211 77 S CA 1.066 59.554 58.200 0.481 0.000 1.002 77 S CB 0.033 63.413 63.200 0.300 0.000 0.702 77 S HN 0.498 nan 8.310 nan 0.000 0.495 78 N N 3.000 121.978 118.700 0.463 0.000 2.236 78 N HA 0.331 5.071 4.740 0.000 0.000 0.196 78 N C 0.395 176.289 175.510 0.639 0.000 1.114 78 N CA 0.115 53.552 53.050 0.646 0.000 0.859 78 N CB 0.590 39.435 38.487 0.597 0.000 0.982 78 N HN 0.597 nan 8.380 nan 0.000 0.493 79 G N -0.163 108.731 108.800 0.156 0.000 2.730 79 G HA2 0.549 4.509 3.960 0.000 0.000 0.289 79 G HA3 0.549 4.509 3.960 0.000 0.000 0.289 79 G C -3.111 171.425 174.900 -0.606 0.000 1.341 79 G CA -1.875 42.914 45.100 -0.519 0.000 0.932 79 G HN -0.197 nan 8.290 nan 0.000 0.481 80 P HA 0.129 nan 4.420 nan 0.000 0.271 80 P C 0.781 177.670 177.300 -0.685 0.000 1.226 80 P CA -0.223 62.307 63.100 -0.950 0.000 0.765 80 P CB 1.149 32.164 31.700 -1.142 0.000 0.835 81 K N 3.081 123.137 120.400 -0.574 0.000 2.228 81 K HA -0.244 4.076 4.320 0.000 0.000 0.205 81 K C 0.844 177.247 176.600 -0.327 0.000 1.045 81 K CA 1.815 57.829 56.287 -0.456 0.000 0.931 81 K CB -0.307 31.774 32.500 -0.699 0.000 0.727 81 K HN 0.182 nan 8.250 nan 0.000 0.458 82 E N 0.335 120.308 120.200 -0.378 0.000 2.268 82 E HA -0.070 4.280 4.350 0.000 0.000 0.195 82 E C 1.395 177.811 176.600 -0.307 0.000 0.995 82 E CA 1.066 57.317 56.400 -0.248 0.000 0.836 82 E CB -0.066 29.511 29.700 -0.205 0.000 0.763 82 E HN 0.399 nan 8.360 nan 0.000 0.491 83 C N 0.191 119.182 119.300 -0.514 0.000 2.618 83 C HA 0.170 4.630 4.460 0.000 0.000 0.264 83 C C 1.609 176.351 174.990 -0.413 0.000 1.334 83 C CA -0.180 58.467 59.018 -0.619 0.000 1.731 83 C CB -0.851 26.173 27.740 -1.193 0.000 1.852 83 C HN 0.467 nan 8.230 nan 0.000 0.566 84 L N -0.780 120.236 121.223 -0.345 0.000 3.229 84 L HA 0.441 4.781 4.340 0.000 0.000 0.286 84 L C 0.161 176.863 176.870 -0.279 0.000 1.239 84 L CA 0.135 54.762 54.840 -0.355 0.000 1.035 84 L CB -0.493 41.197 42.059 -0.615 0.000 1.408 84 L HN 0.172 nan 8.230 nan 0.000 0.593 85 E N 1.449 121.525 120.200 -0.208 0.000 2.354 85 E HA 0.241 4.591 4.350 0.000 0.000 0.269 85 E C -0.935 175.474 176.600 -0.317 0.000 1.036 85 E CA -0.777 55.459 56.400 -0.274 0.000 0.876 85 E CB 0.731 30.382 29.700 -0.082 0.000 1.009 85 E HN 0.262 nan 8.360 nan 0.000 0.416 86 F N 2.625 122.559 119.950 -0.027 0.000 2.543 86 F HA 0.131 4.658 4.527 0.000 0.000 0.375 86 F C 1.311 177.019 175.800 -0.154 0.000 1.075 86 F CA 0.073 58.032 58.000 -0.069 0.000 1.225 86 F CB 0.640 39.613 39.000 -0.046 0.000 1.099 86 F HN 0.626 nan 8.300 nan 0.000 0.561 87 A N 2.158 124.935 122.820 -0.071 0.000 2.216 87 A HA -0.129 4.191 4.320 0.000 0.000 0.214 87 A C 1.644 179.108 177.584 -0.201 0.000 1.160 87 A CA 1.506 53.407 52.037 -0.226 0.000 0.725 87 A CB -0.693 18.078 19.000 -0.381 0.000 0.784 87 A HN 0.775 nan 8.150 nan 0.000 0.472 88 D N -3.823 116.513 120.400 -0.105 0.000 2.469 88 D HA 0.085 4.725 4.640 0.000 0.000 0.213 88 D C -0.319 176.030 176.300 0.080 0.000 1.135 88 D CA -0.140 53.817 54.000 -0.072 0.000 0.834 88 D CB -0.107 40.625 40.800 -0.113 0.000 1.009 88 D HN 0.302 nan 8.370 nan 0.000 0.507 89 Y N 1.789 122.080 120.300 -0.013 0.000 2.379 89 Y HA 0.279 4.829 4.550 0.000 0.000 0.342 89 Y C -0.567 175.397 175.900 0.107 0.000 1.126 89 Y CA -0.870 57.228 58.100 -0.004 0.000 1.310 89 Y CB 0.586 38.948 38.460 -0.162 0.000 1.115 89 Y HN -0.063 nan 8.280 nan 0.000 0.505 90 T N -0.076 114.355 114.554 -0.206 0.000 2.849 90 T HA 0.220 4.570 4.350 0.000 0.000 0.284 90 T C 0.976 175.604 174.700 -0.120 0.000 1.004 90 T CA -0.224 61.811 62.100 -0.107 0.000 1.021 90 T CB 0.659 69.503 68.868 -0.041 0.000 1.013 90 T HN 0.376 nan 8.240 nan 0.000 0.527 91 F N 0.676 120.641 119.950 0.026 0.000 2.171 91 F HA -0.021 4.506 4.527 0.000 0.000 0.300 91 F C 2.295 178.175 175.800 0.134 0.000 1.090 91 F CA 1.303 59.325 58.000 0.038 0.000 1.293 91 F CB -0.627 38.338 39.000 -0.059 0.000 1.013 91 F HN 0.568 nan 8.300 nan 0.000 0.486 92 D N 0.043 120.571 120.400 0.213 0.000 2.092 92 D HA -0.225 4.415 4.640 0.000 0.000 0.193 92 D C 2.160 178.499 176.300 0.065 0.000 0.994 92 D CA 1.495 55.575 54.000 0.134 0.000 0.828 92 D CB -0.610 40.233 40.800 0.073 0.000 0.963 92 D HN 0.402 nan 8.370 nan 0.000 0.450 93 E N -0.467 119.703 120.200 -0.050 0.000 2.153 93 E HA -0.234 4.116 4.350 0.000 0.000 0.194 93 E C 1.967 178.458 176.600 -0.182 0.000 0.988 93 E CA 0.901 57.215 56.400 -0.143 0.000 0.811 93 E CB 0.078 29.624 29.700 -0.258 0.000 0.746 93 E HN 0.310 nan 8.360 nan 0.000 0.466 94 H N -0.757 118.119 119.070 -0.324 0.000 2.294 94 H HA -0.043 4.513 4.556 0.000 0.000 0.306 94 H C 1.259 176.463 175.328 -0.206 0.000 1.065 94 H CA 1.937 57.789 56.048 -0.325 0.000 1.343 94 H CB -0.322 29.244 29.762 -0.327 0.000 1.396 94 H HN 0.139 nan 8.280 nan 0.000 0.506 95 F N -0.104 119.844 119.950 -0.003 0.000 2.780 95 F HA 0.220 4.747 4.527 0.000 0.000 0.299 95 F C 2.124 177.901 175.800 -0.039 0.000 1.146 95 F CA 0.777 58.743 58.000 -0.056 0.000 1.428 95 F CB -0.048 39.003 39.000 0.085 0.000 1.115 95 F HN 0.476 nan 8.300 nan 0.000 0.583 96 G N 1.107 109.981 108.800 0.123 0.000 2.175 96 G HA2 -0.349 3.611 3.960 0.000 0.000 0.265 96 G HA3 -0.349 3.611 3.960 0.000 0.000 0.265 96 G C 0.062 175.016 174.900 0.090 0.000 0.979 96 G CA 0.799 45.946 45.100 0.078 0.000 0.663 96 G HN 0.579 nan 8.290 nan 0.000 0.533 97 K N -1.829 118.646 120.400 0.126 0.000 2.610 97 K HA 0.599 4.919 4.320 0.000 0.000 0.267 97 K C -3.297 173.341 176.600 0.063 0.000 0.943 97 K CA -1.738 54.596 56.287 0.078 0.000 0.862 97 K CB 0.568 33.102 32.500 0.056 0.000 1.376 97 K HN -0.027 nan 8.250 nan 0.000 0.412 98 P HA 0.132 nan 4.420 nan 0.000 0.267 98 P C -0.588 176.681 177.300 -0.052 0.000 1.201 98 P CA -0.118 62.980 63.100 -0.003 0.000 0.775 98 P CB 0.280 31.976 31.700 -0.006 0.000 0.854 99 I N -2.548 117.954 120.570 -0.114 0.000 3.191 99 I HA 0.819 4.989 4.170 0.000 0.000 0.313 99 I C -0.349 175.686 176.117 -0.137 0.000 1.193 99 I CA -1.600 59.606 61.300 -0.157 0.000 0.968 99 I CB 1.696 39.531 38.000 -0.275 0.000 1.262 99 I HN 0.283 nan 8.210 nan 0.000 0.456 100 A N 1.625 124.391 122.820 -0.091 0.000 2.251 100 A HA 0.459 4.779 4.320 0.000 0.000 0.277 100 A C 0.998 178.546 177.584 -0.061 0.000 1.313 100 A CA 0.401 52.424 52.037 -0.023 0.000 0.813 100 A CB -0.173 18.851 19.000 0.039 0.000 1.210 100 A HN 0.804 nan 8.150 nan 0.000 0.509 101 S N -2.337 113.387 115.700 0.040 0.000 2.502 101 S HA 0.190 4.660 4.470 0.000 0.000 0.215 101 S C -0.605 173.809 174.600 -0.310 0.000 1.009 101 S CA 0.440 58.570 58.200 -0.117 0.000 0.908 101 S CB -0.116 63.113 63.200 0.049 0.000 0.801 101 S HN 0.503 nan 8.310 nan 0.000 0.505 102 Y N 1.585 121.944 120.300 0.098 0.000 2.562 102 Y HA 0.395 4.945 4.550 0.000 0.000 0.363 102 Y C -2.904 173.025 175.900 0.048 0.000 0.991 102 Y CA -2.744 55.458 58.100 0.169 0.000 1.121 102 Y CB 0.242 38.923 38.460 0.367 0.000 1.159 102 Y HN 0.053 nan 8.280 nan 0.000 0.651 103 P HA 0.053 nan 4.420 nan 0.000 0.269 103 P C -2.500 174.526 177.300 -0.457 0.000 1.209 103 P CA -1.067 61.638 63.100 -0.659 0.000 0.776 103 P CB 0.359 31.718 31.700 -0.568 0.000 0.876 104 P HA 0.058 nan 4.420 nan 0.000 0.269 104 P C 1.198 178.486 177.300 -0.020 0.000 1.209 104 P CA -0.077 62.744 63.100 -0.466 0.000 0.776 104 P CB 0.408 31.736 31.700 -0.620 0.000 0.876 105 R N 2.481 123.135 120.500 0.256 0.000 2.227 105 R HA -0.316 4.024 4.340 0.000 0.000 0.246 105 R C 1.795 178.354 176.300 0.432 0.000 1.119 105 R CA 2.407 58.776 56.100 0.449 0.000 0.930 105 R CB -0.678 29.802 30.300 0.299 0.000 0.912 105 R HN 0.585 nan 8.270 nan 0.000 0.435 106 E N -0.491 119.895 120.200 0.311 0.000 2.209 106 E HA -0.165 4.185 4.350 0.000 0.000 0.196 106 E C 1.857 178.698 176.600 0.400 0.000 0.993 106 E CA 1.394 58.050 56.400 0.427 0.000 0.819 106 E CB 0.158 30.049 29.700 0.319 0.000 0.745 106 E HN 0.269 nan 8.360 nan 0.000 0.477 107 V N 0.766 120.808 119.914 0.213 0.000 2.346 107 V HA -0.210 3.910 4.120 0.000 0.000 0.244 107 V C 2.297 178.600 176.094 0.349 0.000 1.037 107 V CA 1.122 63.536 62.300 0.190 0.000 1.029 107 V CB -0.288 31.408 31.823 -0.212 0.000 0.663 107 V HN 0.306 nan 8.190 nan 0.000 0.454 108 L N -1.466 119.911 121.223 0.257 0.000 2.141 108 L HA -0.177 4.163 4.340 0.000 0.000 0.209 108 L C 2.350 179.373 176.870 0.256 0.000 1.094 108 L CA 1.648 56.632 54.840 0.240 0.000 0.763 108 L CB -0.585 41.437 42.059 -0.063 0.000 0.908 108 L HN 0.510 nan 8.230 nan 0.000 0.437 109 W N 1.950 123.338 121.300 0.146 0.000 2.315 109 W HA -0.299 4.361 4.660 0.000 0.000 0.323 109 W C 2.226 178.796 176.519 0.086 0.000 1.233 109 W CA 1.989 59.425 57.345 0.151 0.000 1.267 109 W CB -0.625 29.000 29.460 0.274 0.000 1.160 109 W HN 0.249 nan 8.180 nan 0.000 0.474 110 D N -2.017 118.472 120.400 0.149 0.000 2.158 110 D HA -0.318 4.322 4.640 0.000 0.000 0.197 110 D C 2.137 178.343 176.300 -0.157 0.000 0.995 110 D CA 1.930 55.921 54.000 -0.015 0.000 0.846 110 D CB -0.559 40.392 40.800 0.251 0.000 0.941 110 D HN 0.224 nan 8.370 nan 0.000 0.456 111 Y N 1.337 121.493 120.300 -0.241 0.000 2.184 111 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 111 Y C 2.019 177.675 175.900 -0.407 0.000 1.129 111 Y CA 1.758 59.500 58.100 -0.597 0.000 1.144 111 Y CB -0.630 37.788 38.460 -0.069 0.000 0.995 111 Y HN 0.182 nan 8.280 nan 0.000 0.513 112 I N -1.015 119.347 120.570 -0.348 0.000 2.226 112 I HA -0.250 3.920 4.170 0.000 0.000 0.245 112 I C 1.929 177.634 176.117 -0.686 0.000 1.100 112 I CA 1.798 62.796 61.300 -0.504 0.000 1.374 112 I CB -0.660 37.073 38.000 -0.446 0.000 1.057 112 I HN 0.097 nan 8.210 nan 0.000 0.413 113 K N 1.705 121.719 120.400 -0.644 0.000 2.103 113 K HA -0.081 4.239 4.320 0.000 0.000 0.207 113 K C 2.242 178.434 176.600 -0.680 0.000 1.048 113 K CA 1.568 57.371 56.287 -0.807 0.000 0.930 113 K CB -0.587 31.558 32.500 -0.592 0.000 0.716 113 K HN 0.621 nan 8.250 nan 0.000 0.444 114 G N 1.530 109.969 108.800 -0.601 0.000 2.422 114 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 114 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 114 G C 1.494 175.917 174.900 -0.795 0.000 1.146 114 G CA 0.603 45.440 45.100 -0.439 0.000 0.769 114 G HN 0.252 nan 8.290 nan 0.000 0.547 115 R N 0.302 120.019 120.500 -1.305 0.000 2.096 115 R HA -0.051 4.289 4.340 0.000 0.000 0.235 115 R C 2.576 178.374 176.300 -0.837 0.000 1.127 115 R CA 1.788 56.973 56.100 -1.526 0.000 0.968 115 R CB -0.192 29.149 30.300 -1.600 0.000 0.861 115 R HN 0.390 nan 8.270 nan 0.000 0.440 116 V N -2.778 116.679 119.914 -0.762 0.000 3.052 116 V HA 0.077 4.197 4.120 0.000 0.000 0.254 116 V C 1.493 177.433 176.094 -0.256 0.000 1.100 116 V CA 0.902 62.867 62.300 -0.558 0.000 1.112 116 V CB -0.020 31.323 31.823 -0.800 0.000 0.738 116 V HN 0.183 nan 8.190 nan 0.000 0.469 117 E N 1.048 121.104 120.200 -0.240 0.000 2.047 117 E HA -0.162 4.188 4.350 0.000 0.000 0.191 117 E C 2.207 178.774 176.600 -0.056 0.000 0.987 117 E CA 1.483 57.880 56.400 -0.005 0.000 0.799 117 E CB -0.191 29.511 29.700 0.002 0.000 0.752 117 E HN 0.619 nan 8.360 nan 0.000 0.449 118 K N 0.550 120.860 120.400 -0.149 0.000 2.032 118 K HA -0.166 4.154 4.320 0.000 0.000 0.209 118 K C 2.078 178.625 176.600 -0.089 0.000 1.048 118 K CA 1.338 57.562 56.287 -0.106 0.000 0.927 118 K CB -0.164 32.247 32.500 -0.148 0.000 0.712 118 K HN 0.110 nan 8.250 nan 0.000 0.441 119 A N 0.186 122.925 122.820 -0.135 0.000 2.125 119 A HA -0.001 4.319 4.320 0.000 0.000 0.219 119 A C 1.485 179.052 177.584 -0.027 0.000 1.156 119 A CA 1.520 53.507 52.037 -0.083 0.000 0.671 119 A CB -0.774 18.155 19.000 -0.118 0.000 0.794 119 A HN 0.648 nan 8.150 nan 0.000 0.459 120 G N -1.501 107.291 108.800 -0.013 0.000 2.160 120 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 120 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 120 G C 0.951 175.832 174.900 -0.031 0.000 1.008 120 G CA 0.993 46.085 45.100 -0.014 0.000 0.724 120 G HN 1.702 nan 8.290 nan 0.000 0.514 121 V N -2.253 117.704 119.914 0.071 0.000 3.623 121 V HA 0.334 4.454 4.120 0.000 0.000 0.271 121 V C 2.249 178.425 176.094 0.137 0.000 1.248 121 V CA 1.644 64.020 62.300 0.127 0.000 1.156 121 V CB -0.259 31.732 31.823 0.279 0.000 0.870 121 V HN 0.414 nan 8.190 nan 0.000 0.453 122 R N 2.194 122.791 120.500 0.162 0.000 2.133 122 R HA -0.228 4.112 4.340 0.000 0.000 0.247 122 R C 2.322 178.547 176.300 -0.125 0.000 1.151 122 R CA 2.382 58.461 56.100 -0.035 0.000 0.971 122 R CB -0.251 29.933 30.300 -0.193 0.000 0.866 122 R HN 0.837 nan 8.270 nan 0.000 0.447 123 K N -1.245 119.014 120.400 -0.234 0.000 2.442 123 K HA -0.156 4.164 4.320 0.000 0.000 0.198 123 K C 0.869 177.286 176.600 -0.306 0.000 1.044 123 K CA 1.315 57.425 56.287 -0.295 0.000 0.948 123 K CB -0.113 32.157 32.500 -0.384 0.000 0.762 123 K HN 0.251 nan 8.250 nan 0.000 0.472 124 Y N 1.461 121.694 120.300 -0.111 0.000 2.523 124 Y HA 0.265 4.815 4.550 0.000 0.000 0.279 124 Y C 0.749 176.494 175.900 -0.258 0.000 1.139 124 Y CA -0.555 57.445 58.100 -0.167 0.000 1.296 124 Y CB 0.073 38.440 38.460 -0.155 0.000 1.045 124 Y HN -0.058 nan 8.280 nan 0.000 0.538 125 I N 1.388 121.850 120.570 -0.181 0.000 2.353 125 I HA 0.244 4.414 4.170 0.000 0.000 0.293 125 I C 0.016 175.846 176.117 -0.479 0.000 0.992 125 I CA -0.512 60.517 61.300 -0.450 0.000 1.268 125 I CB 1.071 38.615 38.000 -0.759 0.000 1.387 125 I HN -0.149 nan 8.210 nan 0.000 0.478 126 R N 6.130 126.363 120.500 -0.444 0.000 2.230 126 R HA 0.391 4.731 4.340 0.000 0.000 0.337 126 R C -0.964 175.195 176.300 -0.236 0.000 1.063 126 R CA -0.489 55.476 56.100 -0.226 0.000 0.935 126 R CB 0.439 30.702 30.300 -0.061 0.000 1.121 126 R HN 0.352 nan 8.270 nan 0.000 0.486 127 F N 1.504 121.452 119.950 -0.005 0.000 2.403 127 F HA 0.042 4.569 4.527 0.000 0.000 0.320 127 F C 1.534 177.365 175.800 0.051 0.000 1.176 127 F CA -0.180 57.825 58.000 0.007 0.000 1.206 127 F CB 0.380 39.356 39.000 -0.039 0.000 1.235 127 F HN 0.509 nan 8.300 nan 0.000 0.565 128 N N 0.074 118.942 118.700 0.281 0.000 2.754 128 N HA -0.199 4.541 4.740 0.000 0.000 0.248 128 N C -1.182 174.449 175.510 0.201 0.000 1.093 128 N CA 0.855 54.039 53.050 0.222 0.000 0.699 128 N CB -1.183 37.424 38.487 0.199 0.000 1.016 128 N HN 0.623 nan 8.380 nan 0.000 0.552 129 T N -0.042 114.602 114.554 0.149 0.000 2.890 129 T HA 0.719 5.069 4.350 0.000 0.000 0.295 129 T C -0.215 174.491 174.700 0.010 0.000 0.993 129 T CA 0.037 62.176 62.100 0.064 0.000 0.979 129 T CB 1.430 70.372 68.868 0.124 0.000 0.967 129 T HN 0.403 nan 8.240 nan 0.000 0.441 130 A N 3.175 125.968 122.820 -0.044 0.000 2.301 130 A HA 0.669 4.989 4.320 0.000 0.000 0.298 130 A C 0.281 177.738 177.584 -0.211 0.000 1.185 130 A CA -0.561 51.443 52.037 -0.056 0.000 0.830 130 A CB 0.405 19.450 19.000 0.075 0.000 1.112 130 A HN 0.708 nan 8.150 nan 0.000 0.508 131 V N 5.067 124.805 119.914 -0.292 0.000 2.446 131 V HA 0.040 4.160 4.120 0.000 0.000 0.276 131 V C 1.283 177.265 176.094 -0.187 0.000 1.030 131 V CA 0.156 62.209 62.300 -0.412 0.000 1.033 131 V CB 0.104 31.522 31.823 -0.674 0.000 0.993 131 V HN 1.001 nan 8.190 nan 0.000 0.477 132 R N 2.123 122.555 120.500 -0.113 0.000 2.105 132 R HA 0.171 4.511 4.340 0.000 0.000 0.214 132 R C 0.315 176.713 176.300 0.164 0.000 1.091 132 R CA 0.556 56.676 56.100 0.034 0.000 1.007 132 R CB 0.177 30.480 30.300 0.004 0.000 0.912 132 R HN 0.731 nan 8.270 nan 0.000 0.450 133 H N -0.800 118.291 119.070 0.035 0.000 3.086 133 H HA 0.366 4.922 4.556 0.000 0.000 0.353 133 H C -1.713 173.664 175.328 0.082 0.000 1.134 133 H CA -0.833 55.267 56.048 0.087 0.000 1.248 133 H CB 1.651 31.438 29.762 0.042 0.000 1.878 133 H HN -0.260 nan 8.280 nan 0.000 0.527 134 V N 4.813 124.983 119.914 0.426 0.000 2.443 134 V HA 0.343 4.463 4.120 0.000 0.000 0.293 134 V C -0.263 175.933 176.094 0.171 0.000 1.021 134 V CA -0.642 61.803 62.300 0.243 0.000 0.848 134 V CB 1.680 33.690 31.823 0.312 0.000 0.998 134 V HN 0.693 nan 8.190 nan 0.000 0.424 135 E N 3.264 123.516 120.200 0.085 0.000 2.199 135 E HA 0.503 4.853 4.350 0.000 0.000 0.269 135 E C -1.460 175.277 176.600 0.229 0.000 0.899 135 E CA -0.704 55.732 56.400 0.060 0.000 0.772 135 E CB 2.725 32.330 29.700 -0.158 0.000 1.155 135 E HN 0.530 nan 8.360 nan 0.000 0.408 136 F N 3.483 123.440 119.950 0.012 0.000 2.410 136 F HA 0.294 4.821 4.527 -0.000 0.000 0.349 136 F C -0.372 175.317 175.800 -0.185 0.000 1.117 136 F CA -0.880 56.983 58.000 -0.228 0.000 1.104 136 F CB 0.663 39.473 39.000 -0.316 0.000 1.122 136 F HN 0.304 nan 8.300 nan 0.000 0.483 137 N N 6.578 124.754 118.700 -0.873 0.000 2.414 137 N HA 0.041 4.781 4.740 0.000 0.000 0.256 137 N C 0.740 175.705 175.510 -0.908 0.000 1.029 137 N CA -0.289 52.366 53.050 -0.658 0.000 0.948 137 N CB 1.347 39.593 38.487 -0.402 0.000 1.102 137 N HN 0.660 nan 8.380 nan 0.000 0.496 138 E N 1.551 121.424 120.200 -0.545 0.000 2.160 138 E HA -0.161 4.189 4.350 0.000 0.000 0.195 138 E C 0.459 176.898 176.600 -0.269 0.000 0.991 138 E CA 1.312 57.502 56.400 -0.350 0.000 0.810 138 E CB 0.243 29.867 29.700 -0.126 0.000 0.742 138 E HN 0.529 nan 8.360 nan 0.000 0.466 139 D N 0.005 120.261 120.400 -0.239 0.000 2.091 139 D HA -0.086 4.554 4.640 0.000 0.000 0.199 139 D C 2.021 178.220 176.300 -0.168 0.000 0.980 139 D CA 1.676 55.579 54.000 -0.161 0.000 0.831 139 D CB -0.398 40.325 40.800 -0.129 0.000 0.987 139 D HN 0.159 nan 8.370 nan 0.000 0.460 140 S N -0.089 115.482 115.700 -0.216 0.000 2.527 140 S HA -0.065 4.405 4.470 0.000 0.000 0.222 140 S C 0.746 175.214 174.600 -0.219 0.000 0.985 140 S CA 0.088 58.174 58.200 -0.190 0.000 0.921 140 S CB 0.027 63.125 63.200 -0.171 0.000 0.772 140 S HN 0.062 nan 8.310 nan 0.000 0.529 141 Q N 1.429 121.020 119.800 -0.349 0.000 2.457 141 Q HA -0.148 4.192 4.340 0.000 0.000 0.283 141 Q C 0.081 175.935 176.000 -0.244 0.000 1.234 141 Q CA 1.462 57.085 55.803 -0.301 0.000 0.877 141 Q CB -2.755 25.963 28.738 -0.033 0.000 1.250 141 Q HN 0.960 nan 8.270 nan 0.000 0.481 142 T N -3.683 110.613 114.554 -0.429 0.000 2.916 142 T HA 0.794 5.144 4.350 0.000 0.000 0.292 142 T C -0.229 174.314 174.700 -0.262 0.000 1.064 142 T CA -0.822 61.159 62.100 -0.198 0.000 1.011 142 T CB 1.476 70.295 68.868 -0.082 0.000 1.152 142 T HN 0.076 nan 8.240 nan 0.000 0.510 143 F N 0.742 120.811 119.950 0.199 0.000 2.421 143 F HA 0.529 5.056 4.527 0.000 0.000 0.337 143 F C 0.969 176.876 175.800 0.177 0.000 1.105 143 F CA -0.680 57.467 58.000 0.244 0.000 1.049 143 F CB 1.909 41.105 39.000 0.326 0.000 1.139 143 F HN 0.538 nan 8.300 nan 0.000 0.479 144 T N 3.114 117.827 114.554 0.265 0.000 2.767 144 T HA 0.476 4.826 4.350 0.000 0.000 0.284 144 T C -0.493 174.318 174.700 0.184 0.000 0.973 144 T CA -0.544 61.667 62.100 0.185 0.000 0.996 144 T CB 1.118 70.015 68.868 0.048 0.000 0.927 144 T HN 0.238 nan 8.240 nan 0.000 0.456 145 V N 4.561 124.607 119.914 0.220 0.000 2.347 145 V HA 0.370 4.490 4.120 0.000 0.000 0.280 145 V C 0.388 176.455 176.094 -0.046 0.000 1.021 145 V CA -0.698 61.641 62.300 0.064 0.000 0.847 145 V CB 1.438 33.265 31.823 0.005 0.000 0.990 145 V HN 0.955 nan 8.190 nan 0.000 0.444 146 T N 5.247 119.739 114.554 -0.104 0.000 2.795 146 T HA 0.678 5.028 4.350 0.000 0.000 0.282 146 T C -0.163 174.342 174.700 -0.325 0.000 0.980 146 T CA -0.403 61.598 62.100 -0.166 0.000 1.012 146 T CB 1.543 70.379 68.868 -0.053 0.000 0.936 146 T HN 0.723 nan 8.240 nan 0.000 0.457 147 V N 1.246 120.860 119.914 -0.500 0.000 3.130 147 V HA 0.720 4.840 4.120 0.000 0.000 0.310 147 V C -1.214 174.579 176.094 -0.501 0.000 1.158 147 V CA -1.294 60.661 62.300 -0.573 0.000 1.029 147 V CB 2.170 33.487 31.823 -0.843 0.000 1.057 147 V HN 0.822 nan 8.190 nan 0.000 0.436 148 Q N 1.411 120.970 119.800 -0.402 0.000 2.341 148 Q HA 0.382 4.722 4.340 0.000 0.000 0.268 148 Q C -1.403 174.336 176.000 -0.436 0.000 1.013 148 Q CA -0.461 55.099 55.803 -0.405 0.000 0.798 148 Q CB 1.576 30.064 28.738 -0.416 0.000 1.253 148 Q HN 0.951 nan 8.270 nan 0.000 0.457 149 D N 2.509 122.751 120.400 -0.263 0.000 2.380 149 D HA 0.062 4.702 4.640 0.000 0.000 0.230 149 D C 0.237 176.468 176.300 -0.115 0.000 1.154 149 D CA -0.022 53.925 54.000 -0.087 0.000 0.859 149 D CB 0.691 41.569 40.800 0.131 0.000 1.045 149 D HN 0.681 nan 8.370 nan 0.000 0.495 150 H N 2.304 121.409 119.070 0.059 0.000 2.548 150 H HA 0.016 4.572 4.556 0.000 0.000 0.268 150 H C 1.245 176.607 175.328 0.056 0.000 0.975 150 H CA 0.548 56.625 56.048 0.049 0.000 1.195 150 H CB 0.421 30.206 29.762 0.039 0.000 1.397 150 H HN 0.399 nan 8.280 nan 0.000 0.572 151 T N 0.130 114.777 114.554 0.155 0.000 2.770 151 T HA -0.114 4.236 4.350 0.000 0.000 0.263 151 T C 2.192 176.946 174.700 0.090 0.000 1.039 151 T CA 2.025 64.194 62.100 0.114 0.000 1.142 151 T CB -0.232 68.698 68.868 0.103 0.000 0.868 151 T HN 0.545 nan 8.240 nan 0.000 0.435 152 T N -1.042 113.562 114.554 0.084 0.000 3.065 152 T HA 0.139 4.489 4.350 0.000 0.000 0.252 152 T C 0.552 175.290 174.700 0.064 0.000 1.099 152 T CA 0.535 62.676 62.100 0.069 0.000 1.063 152 T CB -0.287 68.624 68.868 0.071 0.000 0.948 152 T HN 0.249 nan 8.240 nan 0.000 0.506 153 D N 0.890 121.329 120.400 0.065 0.000 2.737 153 D HA -0.130 4.510 4.640 0.000 0.000 0.238 153 D C -0.892 175.427 176.300 0.032 0.000 1.157 153 D CA 0.811 54.842 54.000 0.052 0.000 0.694 153 D CB -1.482 39.364 40.800 0.077 0.000 1.021 153 D HN 0.508 nan 8.370 nan 0.000 0.420 154 T N 0.975 115.543 114.554 0.022 0.000 2.893 154 T HA 0.648 4.998 4.350 0.000 0.000 0.293 154 T C 0.223 174.937 174.700 0.022 0.000 1.027 154 T CA -0.600 61.534 62.100 0.056 0.000 0.988 154 T CB 1.330 70.270 68.868 0.119 0.000 1.043 154 T HN 0.137 nan 8.240 nan 0.000 0.461 155 I N 3.963 124.544 120.570 0.018 0.000 2.404 155 I HA 0.597 4.767 4.170 0.000 0.000 0.293 155 I C -1.009 175.134 176.117 0.044 0.000 0.992 155 I CA -0.937 60.330 61.300 -0.055 0.000 1.149 155 I CB 1.174 39.140 38.000 -0.056 0.000 1.315 155 I HN 0.700 nan 8.210 nan 0.000 0.446 156 Y N 3.836 124.122 120.300 -0.025 0.000 2.609 156 Y HA 0.778 5.328 4.550 0.000 0.000 0.336 156 Y C -0.818 175.081 175.900 -0.003 0.000 1.129 156 Y CA -1.266 56.831 58.100 -0.005 0.000 1.040 156 Y CB 1.076 39.542 38.460 0.010 0.000 1.310 156 Y HN 0.530 nan 8.280 nan 0.000 0.460 157 S N 1.418 117.285 115.700 0.278 0.000 2.671 157 S HA 1.037 5.507 4.470 0.000 0.000 0.299 157 S C -0.924 173.847 174.600 0.285 0.000 1.116 157 S CA -0.356 57.963 58.200 0.198 0.000 0.912 157 S CB 1.875 65.121 63.200 0.076 0.000 1.130 157 S HN 1.864 nan 8.310 nan 0.000 0.501 158 A N -0.025 122.946 122.820 0.251 0.000 2.604 158 A HA 0.873 5.193 4.320 0.000 0.000 0.295 158 A C -0.766 176.881 177.584 0.106 0.000 1.067 158 A CA -0.495 51.648 52.037 0.176 0.000 0.683 158 A CB 0.966 20.151 19.000 0.309 0.000 1.281 158 A HN 1.831 nan 8.150 nan 0.000 0.407 159 A N 0.720 123.429 122.820 -0.185 0.000 2.317 159 A HA 0.891 5.211 4.320 0.000 0.000 0.327 159 A C -1.110 176.236 177.584 -0.397 0.000 1.178 159 A CA -0.249 51.722 52.037 -0.111 0.000 0.817 159 A CB 0.191 19.136 19.000 -0.093 0.000 1.189 159 A HN 0.896 nan 8.150 nan 0.000 0.489 160 F N 0.140 120.187 119.950 0.162 0.000 2.599 160 F HA 0.356 4.883 4.527 -0.000 0.000 0.311 160 F C 0.735 176.681 175.800 0.242 0.000 1.076 160 F CA -0.627 57.481 58.000 0.180 0.000 0.937 160 F CB 2.285 41.395 39.000 0.183 0.000 1.282 160 F HN 0.657 nan 8.300 nan 0.000 0.460 161 D N 0.459 121.081 120.400 0.371 0.000 2.213 161 D HA -0.025 4.615 4.640 0.000 0.000 0.205 161 D C -0.454 175.921 176.300 0.125 0.000 0.961 161 D CA 1.552 55.670 54.000 0.197 0.000 0.853 161 D CB 0.356 41.229 40.800 0.123 0.000 0.967 161 D HN 0.315 nan 8.370 nan 0.000 0.496 162 Y N -0.776 119.764 120.300 0.399 0.000 2.581 162 Y HA 0.448 4.998 4.550 0.000 0.000 0.345 162 Y C -0.341 175.532 175.900 -0.044 0.000 1.036 162 Y CA -1.092 57.184 58.100 0.293 0.000 1.042 162 Y CB 2.227 40.855 38.460 0.281 0.000 1.289 162 Y HN -0.430 nan 8.280 nan 0.000 0.471 163 V N 2.165 121.971 119.914 -0.179 0.000 2.686 163 V HA 0.506 4.626 4.120 0.000 0.000 0.306 163 V C -1.208 174.540 176.094 -0.577 0.000 1.065 163 V CA -0.899 61.074 62.300 -0.544 0.000 0.894 163 V CB 1.943 33.219 31.823 -0.911 0.000 1.004 163 V HN 0.506 nan 8.190 nan 0.000 0.424 164 V N 3.369 122.994 119.914 -0.480 0.000 2.326 164 V HA 0.286 4.406 4.120 0.000 0.000 0.281 164 V C 0.069 175.891 176.094 -0.453 0.000 1.015 164 V CA -0.503 61.556 62.300 -0.403 0.000 0.823 164 V CB 1.437 33.105 31.823 -0.259 0.000 1.009 164 V HN 1.022 nan 8.190 nan 0.000 0.436 165 C N 6.034 124.980 119.300 -0.591 0.000 2.482 165 C HA 0.455 4.915 4.460 0.000 0.000 0.378 165 C C 0.977 175.919 174.990 -0.080 0.000 1.284 165 C CA -0.103 58.703 59.018 -0.353 0.000 1.826 165 C CB -1.090 26.370 27.740 -0.467 0.000 2.473 165 C HN 1.004 nan 8.230 nan 0.000 0.562 166 C N 4.679 123.964 119.300 -0.026 0.000 2.887 166 C HA 0.191 4.651 4.460 0.000 0.000 0.240 166 C C 1.684 176.708 174.990 0.055 0.000 1.872 166 C CA -0.173 58.853 59.018 0.014 0.000 1.626 166 C CB -1.650 26.058 27.740 -0.054 0.000 3.115 166 C HN 0.990 nan 8.230 nan 0.000 0.488 167 T N -1.789 112.877 114.554 0.187 0.000 3.107 167 T HA 0.440 4.790 4.350 0.000 0.000 0.249 167 T C 1.099 175.925 174.700 0.210 0.000 1.096 167 T CA 0.776 62.990 62.100 0.190 0.000 1.012 167 T CB 0.126 69.205 68.868 0.350 0.000 0.977 167 T HN 1.128 nan 8.240 nan 0.000 0.527 168 G N 2.298 111.210 108.800 0.186 0.000 2.860 168 G HA2 -0.134 3.826 3.960 0.000 0.000 0.553 168 G HA3 -0.134 3.826 3.960 0.000 0.000 0.553 168 G C -0.134 174.765 174.900 -0.002 0.000 1.439 168 G CA 0.043 45.189 45.100 0.077 0.000 0.879 168 G HN 1.195 nan 8.290 nan 0.000 0.545 169 H N -3.355 115.463 119.070 -0.420 0.000 2.985 169 H HA 0.569 5.125 4.556 0.000 0.000 0.246 169 H C -0.044 174.883 175.328 -0.668 0.000 1.181 169 H CA -0.430 55.216 56.048 -0.669 0.000 0.972 169 H CB 0.103 29.190 29.762 -1.125 0.000 2.016 169 H HN 0.442 nan 8.280 nan 0.000 0.672 170 F N 0.776 120.413 119.950 -0.522 0.000 2.679 170 F HA 0.493 5.020 4.527 0.000 0.000 0.354 170 F C 0.615 175.806 175.800 -1.015 0.000 1.423 170 F CA -0.567 56.881 58.000 -0.921 0.000 1.141 170 F CB 1.254 39.768 39.000 -0.810 0.000 1.168 170 F HN 0.220 nan 8.300 nan 0.000 0.530 171 S N -1.355 114.084 115.700 -0.436 0.000 2.648 171 S HA 0.101 4.571 4.470 0.000 0.000 0.270 171 S C 0.598 175.013 174.600 -0.308 0.000 1.080 171 S CA 0.123 58.092 58.200 -0.385 0.000 1.159 171 S CB 0.757 63.707 63.200 -0.416 0.000 1.091 171 S HN 0.150 nan 8.310 nan 0.000 0.605 172 T N 4.793 119.309 114.554 -0.063 0.000 2.788 172 T HA 0.460 4.810 4.350 0.000 0.000 0.296 172 T C -2.959 171.748 174.700 0.013 0.000 1.009 172 T CA -1.448 60.595 62.100 -0.095 0.000 0.949 172 T CB 1.590 70.413 68.868 -0.075 0.000 0.946 172 T HN -0.039 nan 8.240 nan 0.000 0.453 173 P HA 0.198 nan 4.420 nan 0.000 0.279 173 P C -1.062 176.026 177.300 -0.354 0.000 1.239 173 P CA -0.624 62.126 63.100 -0.583 0.000 0.789 173 P CB 0.352 31.403 31.700 -1.083 0.000 0.933 174 Y N 3.881 123.958 120.300 -0.372 0.000 2.393 174 Y HA 0.333 4.883 4.550 -0.000 0.000 0.338 174 Y C -0.406 175.440 175.900 -0.090 0.000 1.029 174 Y CA -0.107 57.905 58.100 -0.147 0.000 1.239 174 Y CB 0.394 38.841 38.460 -0.021 0.000 1.170 174 Y HN 0.058 nan 8.280 nan 0.000 0.515 175 V N 8.904 128.428 119.914 -0.649 0.000 2.383 175 V HA 0.278 4.398 4.120 0.000 0.000 0.264 175 V C -2.147 173.692 176.094 -0.425 0.000 1.001 175 V CA -1.525 60.563 62.300 -0.353 0.000 0.828 175 V CB 0.213 31.932 31.823 -0.172 0.000 1.069 175 V HN 0.732 nan 8.190 nan 0.000 0.451 176 P HA 0.275 nan 4.420 nan 0.000 0.272 176 P C -0.444 176.743 177.300 -0.189 0.000 1.223 176 P CA -0.068 62.807 63.100 -0.376 0.000 0.784 176 P CB 1.589 33.114 31.700 -0.291 0.000 0.923 177 E N 0.942 120.925 120.200 -0.362 0.000 2.191 177 E HA 0.412 4.762 4.350 0.000 0.000 0.278 177 E C -1.156 174.914 176.600 -0.883 0.000 0.972 177 E CA -0.579 55.585 56.400 -0.393 0.000 0.804 177 E CB 0.520 30.065 29.700 -0.258 0.000 1.110 177 E HN 0.258 nan 8.360 nan 0.000 0.394 178 F N 1.659 120.887 119.950 -1.203 0.000 2.492 178 F HA 0.212 4.739 4.527 0.000 0.000 0.327 178 F C 0.596 175.930 175.800 -0.776 0.000 1.079 178 F CA -0.863 56.544 58.000 -0.989 0.000 0.967 178 F CB 1.427 39.792 39.000 -1.059 0.000 1.169 178 F HN 0.419 nan 8.300 nan 0.000 0.472 179 E N 1.158 121.213 120.200 -0.242 0.000 2.480 179 E HA 0.282 4.632 4.350 0.000 0.000 0.258 179 E C 0.927 177.481 176.600 -0.076 0.000 0.984 179 E CA 1.138 57.450 56.400 -0.147 0.000 0.930 179 E CB 0.198 29.835 29.700 -0.105 0.000 0.936 179 E HN 0.909 nan 8.360 nan 0.000 0.466 180 G N 4.552 113.352 108.800 -0.000 0.000 2.213 180 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 180 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 180 G C 0.551 175.623 174.900 0.286 0.000 0.992 180 G CA 0.102 45.269 45.100 0.112 0.000 0.632 180 G HN 0.569 nan 8.290 nan 0.000 0.511 181 F N 2.461 122.452 119.950 0.068 0.000 2.154 181 F HA -0.071 4.456 4.527 0.000 0.000 0.301 181 F C 2.669 178.541 175.800 0.121 0.000 1.087 181 F CA 1.719 59.773 58.000 0.089 0.000 1.274 181 F CB -0.314 38.728 39.000 0.070 0.000 1.009 181 F HN 0.543 nan 8.300 nan 0.000 0.485 182 E N 0.410 120.773 120.200 0.272 0.000 2.516 182 E HA -0.163 4.187 4.350 0.000 0.000 0.199 182 E C 1.351 178.034 176.600 0.137 0.000 1.069 182 E CA 0.849 57.348 56.400 0.165 0.000 0.876 182 E CB -0.392 29.374 29.700 0.111 0.000 0.843 182 E HN 0.375 nan 8.360 nan 0.000 0.530 183 K N -0.526 119.979 120.400 0.174 0.000 2.435 183 K HA 0.153 4.473 4.320 0.000 0.000 0.199 183 K C 0.132 176.834 176.600 0.168 0.000 1.153 183 K CA -0.448 55.923 56.287 0.139 0.000 0.974 183 K CB 0.391 32.963 32.500 0.120 0.000 0.997 183 K HN -0.001 nan 8.250 nan 0.000 0.547 184 F N 0.852 120.844 119.950 0.069 0.000 2.518 184 F HA 0.156 4.683 4.527 -0.000 0.000 0.359 184 F C 1.169 176.977 175.800 0.014 0.000 1.118 184 F CA 0.101 58.127 58.000 0.043 0.000 1.287 184 F CB 1.170 40.188 39.000 0.031 0.000 1.132 184 F HN 0.020 nan 8.300 nan 0.000 0.587 185 G N 3.767 112.087 108.800 -0.800 0.000 3.126 185 G HA2 0.296 4.256 3.960 0.000 0.000 0.224 185 G HA3 0.296 4.256 3.960 0.000 0.000 0.224 185 G C 0.546 175.061 174.900 -0.640 0.000 1.142 185 G CA 0.284 45.060 45.100 -0.540 0.000 0.759 185 G HN 1.016 nan 8.290 nan 0.000 0.550 186 G N -0.360 107.644 108.800 -1.326 0.000 2.543 186 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 186 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 186 G C -0.312 174.602 174.900 0.025 0.000 1.310 186 G CA -0.945 43.855 45.100 -0.500 0.000 1.025 186 G HN 0.289 nan 8.290 nan 0.000 0.502 187 R N -0.504 120.099 120.500 0.173 0.000 2.389 187 R HA 0.326 4.666 4.340 0.000 0.000 0.295 187 R C -0.404 176.013 176.300 0.196 0.000 1.075 187 R CA -0.159 56.049 56.100 0.179 0.000 1.005 187 R CB 0.132 30.551 30.300 0.199 0.000 0.987 187 R HN 0.345 nan 8.270 nan 0.000 0.452 188 I N 7.040 127.656 120.570 0.077 0.000 2.404 188 I HA 0.386 4.556 4.170 0.000 0.000 0.293 188 I C -0.371 175.736 176.117 -0.017 0.000 0.992 188 I CA -0.927 60.320 61.300 -0.089 0.000 1.149 188 I CB 1.486 39.291 38.000 -0.325 0.000 1.315 188 I HN 0.581 nan 8.210 nan 0.000 0.446 189 L N 2.875 124.093 121.223 -0.009 0.000 2.600 189 L HA 0.626 4.966 4.340 0.000 0.000 0.257 189 L C -1.174 175.748 176.870 0.086 0.000 1.048 189 L CA -0.855 54.034 54.840 0.080 0.000 0.869 189 L CB 2.207 44.356 42.059 0.149 0.000 1.482 189 L HN 0.510 nan 8.230 nan 0.000 0.408 190 H N 0.557 119.668 119.070 0.068 0.000 2.533 190 H HA 0.530 5.086 4.556 0.000 0.000 0.343 190 H C 0.693 176.095 175.328 0.124 0.000 1.160 190 H CA 0.169 56.254 56.048 0.062 0.000 1.218 190 H CB 2.516 32.311 29.762 0.055 0.000 1.566 190 H HN 0.976 nan 8.280 nan 0.000 0.522 191 A N 2.953 125.526 122.820 -0.413 0.000 1.997 191 A HA -0.301 4.019 4.320 0.000 0.000 0.221 191 A C 1.973 179.779 177.584 0.369 0.000 1.172 191 A CA 2.258 54.274 52.037 -0.034 0.000 0.645 191 A CB -1.081 17.843 19.000 -0.126 0.000 0.813 191 A HN 0.926 nan 8.150 nan 0.000 0.454 192 H N -0.132 119.261 119.070 0.539 0.000 2.457 192 H HA -0.058 4.498 4.556 0.000 0.000 0.294 192 H C 0.706 176.214 175.328 0.300 0.000 1.064 192 H CA 1.709 58.043 56.048 0.478 0.000 1.330 192 H CB 0.054 30.107 29.762 0.485 0.000 1.395 192 H HN 0.453 nan 8.280 nan 0.000 0.541 193 D N -0.449 120.102 120.400 0.252 0.000 2.349 193 D HA -0.045 4.595 4.640 0.000 0.000 0.214 193 D C -0.256 176.159 176.300 0.191 0.000 1.063 193 D CA -0.128 53.948 54.000 0.126 0.000 0.847 193 D CB -0.272 40.630 40.800 0.170 0.000 0.933 193 D HN 0.254 nan 8.370 nan 0.000 0.513 194 F N 2.623 122.655 119.950 0.136 0.000 2.541 194 F HA 0.073 4.600 4.527 0.000 0.000 0.378 194 F C 1.203 177.125 175.800 0.203 0.000 1.068 194 F CA 0.052 58.157 58.000 0.175 0.000 1.199 194 F CB 0.590 39.673 39.000 0.138 0.000 1.091 194 F HN -0.323 nan 8.300 nan 0.000 0.555 195 R N 2.469 122.715 120.500 -0.423 0.000 2.055 195 R HA 0.132 4.472 4.340 0.000 0.000 0.190 195 R C -0.479 175.518 176.300 -0.505 0.000 1.443 195 R CA 0.254 56.182 56.100 -0.286 0.000 1.188 195 R CB -0.456 29.805 30.300 -0.066 0.000 1.068 195 R HN 0.527 nan 8.270 nan 0.000 0.475 196 D N 0.629 120.738 120.400 -0.485 0.000 2.414 196 D HA 0.321 4.961 4.640 0.000 0.000 0.232 196 D C 0.583 176.703 176.300 -0.301 0.000 1.070 196 D CA -0.126 53.632 54.000 -0.403 0.000 0.839 196 D CB 1.966 42.629 40.800 -0.227 0.000 1.079 196 D HN 0.184 nan 8.370 nan 0.000 0.521 197 A N 4.425 127.174 122.820 -0.119 0.000 1.997 197 A HA -0.192 4.128 4.320 0.000 0.000 0.221 197 A C 2.220 179.933 177.584 0.215 0.000 1.172 197 A CA 1.151 53.354 52.037 0.276 0.000 0.645 197 A CB -0.544 18.651 19.000 0.324 0.000 0.813 197 A HN 0.759 nan 8.150 nan 0.000 0.454 198 L N -0.412 120.870 121.223 0.099 0.000 2.349 198 L HA -0.212 4.128 4.340 0.000 0.000 0.220 198 L C 2.444 179.271 176.870 -0.071 0.000 1.130 198 L CA 1.517 56.395 54.840 0.063 0.000 0.791 198 L CB -0.609 41.492 42.059 0.070 0.000 0.918 198 L HN 0.678 nan 8.230 nan 0.000 0.444 199 E N 0.628 120.674 120.200 -0.257 0.000 2.338 199 E HA -0.194 4.156 4.350 0.000 0.000 0.197 199 E C 1.284 177.516 176.600 -0.615 0.000 1.007 199 E CA 1.012 57.102 56.400 -0.517 0.000 0.849 199 E CB 0.115 29.361 29.700 -0.756 0.000 0.774 199 E HN 0.523 nan 8.360 nan 0.000 0.506 200 F N 0.881 120.864 119.950 0.055 0.000 2.682 200 F HA 0.279 4.806 4.527 0.000 0.000 0.308 200 F C 0.605 176.429 175.800 0.040 0.000 1.093 200 F CA -0.473 57.560 58.000 0.054 0.000 1.244 200 F CB 0.188 39.237 39.000 0.080 0.000 1.052 200 F HN -0.232 nan 8.300 nan 0.000 0.573 201 K N 2.113 122.599 120.400 0.143 0.000 2.440 201 K HA -0.124 4.196 4.320 0.000 0.000 0.275 201 K C -0.092 176.547 176.600 0.064 0.000 1.082 201 K CA 0.962 57.303 56.287 0.090 0.000 1.135 201 K CB -0.117 32.416 32.500 0.055 0.000 0.864 201 K HN 0.258 nan 8.250 nan 0.000 0.479 202 D N 1.545 121.978 120.400 0.055 0.000 3.091 202 D HA -0.140 4.500 4.640 0.000 0.000 0.216 202 D C -0.824 175.507 176.300 0.051 0.000 1.129 202 D CA 1.096 55.119 54.000 0.038 0.000 0.913 202 D CB -0.820 39.993 40.800 0.022 0.000 1.101 202 D HN 0.579 nan 8.370 nan 0.000 0.426 203 K N -0.461 119.986 120.400 0.078 0.000 2.352 203 K HA 0.652 4.972 4.320 0.000 0.000 0.240 203 K C -0.201 176.431 176.600 0.054 0.000 1.017 203 K CA -0.535 55.804 56.287 0.087 0.000 0.851 203 K CB 1.576 34.174 32.500 0.163 0.000 1.261 203 K HN -0.178 nan 8.250 nan 0.000 0.451 204 T N 0.768 115.345 114.554 0.040 0.000 2.824 204 T HA 0.454 4.804 4.350 0.000 0.000 0.280 204 T C -0.880 173.802 174.700 -0.030 0.000 0.995 204 T CA -0.728 61.369 62.100 -0.006 0.000 1.009 204 T CB 1.163 70.034 68.868 0.005 0.000 0.955 204 T HN 0.132 nan 8.240 nan 0.000 0.452 205 V N 4.014 123.853 119.914 -0.124 0.000 2.525 205 V HA 0.385 4.505 4.120 0.000 0.000 0.299 205 V C -0.672 175.273 176.094 -0.247 0.000 1.034 205 V CA -0.936 61.232 62.300 -0.219 0.000 0.863 205 V CB 1.761 33.367 31.823 -0.362 0.000 0.999 205 V HN 0.688 nan 8.190 nan 0.000 0.423 206 L N 6.654 127.751 121.223 -0.211 0.000 2.290 206 L HA 0.557 4.897 4.340 0.000 0.000 0.284 206 L C -0.608 176.104 176.870 -0.263 0.000 1.078 206 L CA 0.186 54.908 54.840 -0.196 0.000 0.815 206 L CB 0.822 42.783 42.059 -0.163 0.000 1.162 206 L HN 0.558 nan 8.230 nan 0.000 0.435 207 L N 6.319 127.385 121.223 -0.262 0.000 2.316 207 L HA 0.463 4.803 4.340 0.000 0.000 0.280 207 L C -0.691 176.083 176.870 -0.161 0.000 1.006 207 L CA -0.673 54.008 54.840 -0.265 0.000 0.836 207 L CB 1.680 43.540 42.059 -0.332 0.000 1.221 207 L HN 0.280 nan 8.230 nan 0.000 0.418 208 V N 2.991 122.820 119.914 -0.141 0.000 2.385 208 V HA 0.884 5.004 4.120 0.000 0.000 0.269 208 V C 0.653 176.741 176.094 -0.010 0.000 1.043 208 V CA -0.145 62.110 62.300 -0.075 0.000 0.906 208 V CB 0.574 32.336 31.823 -0.102 0.000 0.995 208 V HN 0.969 nan 8.190 nan 0.000 0.467 209 G N 3.769 112.596 108.800 0.045 0.000 2.334 209 G HA2 0.251 4.211 3.960 0.000 0.000 0.566 209 G HA3 0.251 4.211 3.960 0.000 0.000 0.566 209 G C -0.359 174.605 174.900 0.106 0.000 1.413 209 G CA -0.217 44.935 45.100 0.087 0.000 0.993 209 G HN 1.292 nan 8.290 nan 0.000 0.642 210 S N -1.103 114.672 115.700 0.125 0.000 2.740 210 S HA 0.733 5.203 4.470 0.000 0.000 0.244 210 S C 0.245 174.887 174.600 0.070 0.000 1.101 210 S CA 0.778 59.051 58.200 0.122 0.000 1.123 210 S CB 0.697 63.989 63.200 0.152 0.000 1.012 210 S HN 1.630 nan 8.310 nan 0.000 0.491 211 S N -0.460 115.273 115.700 0.056 0.000 2.998 211 S HA 0.593 5.063 4.470 0.000 0.000 0.307 211 S C 0.445 175.026 174.600 -0.033 0.000 1.063 211 S CA -0.580 57.607 58.200 -0.021 0.000 0.895 211 S CB -0.037 63.217 63.200 0.090 0.000 1.362 211 S HN 0.298 nan 8.310 nan 0.000 0.657 212 Y N 1.156 121.510 120.300 0.090 0.000 2.193 212 Y HA -0.097 4.453 4.550 0.000 0.000 0.285 212 Y C 2.970 178.943 175.900 0.122 0.000 1.166 212 Y CA 1.647 59.807 58.100 0.101 0.000 1.181 212 Y CB -0.600 37.891 38.460 0.051 0.000 0.976 212 Y HN 0.358 nan 8.280 nan 0.000 0.520 213 S N -0.341 115.497 115.700 0.230 0.000 2.355 213 S HA -0.201 4.269 4.470 0.000 0.000 0.222 213 S C 2.363 177.010 174.600 0.078 0.000 1.031 213 S CA 0.966 59.267 58.200 0.168 0.000 0.993 213 S CB -0.613 62.661 63.200 0.123 0.000 0.859 213 S HN 0.530 nan 8.310 nan 0.000 0.453 214 A N 1.512 124.364 122.820 0.055 0.000 1.858 214 A HA -0.172 4.148 4.320 0.000 0.000 0.216 214 A C 1.916 179.557 177.584 0.095 0.000 1.190 214 A CA 1.712 53.757 52.037 0.013 0.000 0.617 214 A CB -0.804 18.218 19.000 0.037 0.000 0.827 214 A HN 0.562 nan 8.150 nan 0.000 0.443 215 E N -0.609 119.701 120.200 0.183 0.000 2.035 215 E HA -0.262 4.088 4.350 0.000 0.000 0.204 215 E C 1.734 178.524 176.600 0.316 0.000 1.025 215 E CA 1.554 58.133 56.400 0.299 0.000 0.835 215 E CB -0.242 29.603 29.700 0.242 0.000 0.764 215 E HN 0.683 nan 8.360 nan 0.000 0.457 216 D N -0.092 120.468 120.400 0.265 0.000 2.277 216 D HA -0.048 4.592 4.640 0.000 0.000 0.208 216 D C 1.917 178.300 176.300 0.137 0.000 0.962 216 D CA 0.422 54.596 54.000 0.291 0.000 0.865 216 D CB 0.219 41.258 40.800 0.397 0.000 0.939 216 D HN 0.150 nan 8.370 nan 0.000 0.510 217 I N 0.416 120.947 120.570 -0.064 0.000 2.406 217 I HA -0.059 4.111 4.170 0.000 0.000 0.249 217 I C 2.617 178.503 176.117 -0.386 0.000 1.122 217 I CA 0.749 61.774 61.300 -0.457 0.000 1.431 217 I CB -0.219 37.303 38.000 -0.796 0.000 1.087 217 I HN -0.010 nan 8.210 nan 0.000 0.424 218 G N 0.399 109.013 108.800 -0.310 0.000 2.476 218 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 218 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 218 G C 1.736 176.557 174.900 -0.131 0.000 1.164 218 G CA 1.139 45.881 45.100 -0.597 0.000 0.768 218 G HN 0.373 nan 8.290 nan 0.000 0.560 219 S N 0.423 116.326 115.700 0.338 0.000 2.399 219 S HA -0.100 4.370 4.470 0.000 0.000 0.231 219 S C 2.421 177.380 174.600 0.599 0.000 1.022 219 S CA 1.219 59.790 58.200 0.618 0.000 0.983 219 S CB -0.139 63.389 63.200 0.546 0.000 0.803 219 S HN 0.415 nan 8.310 nan 0.000 0.480 220 Q N 0.453 120.492 119.800 0.398 0.000 2.096 220 Q HA 0.022 4.362 4.340 0.000 0.000 0.197 220 Q C 2.562 178.788 176.000 0.377 0.000 0.964 220 Q CA 0.889 56.953 55.803 0.435 0.000 0.838 220 Q CB -0.972 27.980 28.738 0.358 0.000 0.906 220 Q HN 0.534 nan 8.270 nan 0.000 0.444 221 C N 0.771 120.190 119.300 0.199 0.000 2.413 221 C HA -0.195 4.265 4.460 0.000 0.000 0.276 221 C C 2.589 177.674 174.990 0.158 0.000 1.236 221 C CA 0.871 59.985 59.018 0.160 0.000 1.735 221 C CB -1.286 26.410 27.740 -0.073 0.000 2.031 221 C HN 0.542 nan 8.230 nan 0.000 0.474 222 Y N 2.253 122.580 120.300 0.045 0.000 2.014 222 Y HA -0.295 4.255 4.550 0.000 0.000 0.270 222 Y C 2.580 178.540 175.900 0.098 0.000 1.145 222 Y CA 2.445 60.607 58.100 0.103 0.000 1.106 222 Y CB -0.696 37.909 38.460 0.242 0.000 0.968 222 Y HN 0.247 nan 8.280 nan 0.000 0.484 223 K N -1.137 119.274 120.400 0.018 0.000 2.286 223 K HA -0.236 4.084 4.320 0.000 0.000 0.203 223 K C 0.747 177.065 176.600 -0.470 0.000 1.045 223 K CA 1.829 57.920 56.287 -0.327 0.000 0.935 223 K CB -0.424 31.887 32.500 -0.315 0.000 0.737 223 K HN 0.525 nan 8.250 nan 0.000 0.460 224 Y N -0.656 119.540 120.300 -0.172 0.000 2.555 224 Y HA 0.279 4.829 4.550 0.000 0.000 0.259 224 Y C 0.779 176.615 175.900 -0.108 0.000 1.179 224 Y CA 0.082 58.088 58.100 -0.156 0.000 1.230 224 Y CB 1.368 39.764 38.460 -0.107 0.000 1.146 224 Y HN 0.219 nan 8.280 nan 0.000 0.526 225 G N 0.200 108.968 108.800 -0.054 0.000 2.309 225 G HA2 0.023 3.983 3.960 0.000 0.000 0.183 225 G HA3 0.023 3.983 3.960 0.000 0.000 0.183 225 G C -0.013 174.887 174.900 -0.000 0.000 1.063 225 G CA -0.344 44.714 45.100 -0.070 0.000 0.768 225 G HN 0.539 nan 8.290 nan 0.000 0.490 226 A N -0.027 122.806 122.820 0.022 0.000 2.371 226 A HA 0.733 5.053 4.320 0.000 0.000 0.257 226 A C 1.402 179.003 177.584 0.028 0.000 1.089 226 A CA 0.901 52.969 52.037 0.052 0.000 0.794 226 A CB 0.687 19.712 19.000 0.041 0.000 1.029 226 A HN 0.616 nan 8.150 nan 0.000 0.488 227 K N 0.880 121.299 120.400 0.031 0.000 1.985 227 K HA -0.090 4.230 4.320 0.000 0.000 0.210 227 K C 0.597 177.215 176.600 0.029 0.000 1.047 227 K CA 1.671 57.974 56.287 0.026 0.000 0.932 227 K CB -0.064 32.451 32.500 0.025 0.000 0.716 227 K HN 0.649 nan 8.250 nan 0.000 0.439 228 K N 0.136 120.539 120.400 0.004 0.000 2.508 228 K HA 0.349 4.669 4.320 0.000 0.000 0.260 228 K C -1.568 174.970 176.600 -0.103 0.000 0.949 228 K CA -0.684 55.596 56.287 -0.012 0.000 0.834 228 K CB 1.453 33.949 32.500 -0.006 0.000 1.365 228 K HN 0.067 nan 8.250 nan 0.000 0.437 229 L N 4.529 125.646 121.223 -0.176 0.000 2.346 229 L HA 0.609 4.949 4.340 0.000 0.000 0.274 229 L C -0.643 176.008 176.870 -0.366 0.000 1.007 229 L CA -1.097 53.481 54.840 -0.437 0.000 0.818 229 L CB 1.807 43.299 42.059 -0.945 0.000 1.284 229 L HN 0.554 nan 8.230 nan 0.000 0.424 230 I N 1.156 121.505 120.570 -0.368 0.000 2.500 230 I HA 0.253 4.423 4.170 0.000 0.000 0.286 230 I C -0.462 175.520 176.117 -0.225 0.000 1.063 230 I CA -0.205 60.951 61.300 -0.239 0.000 1.062 230 I CB 2.061 39.963 38.000 -0.163 0.000 1.223 230 I HN 0.443 nan 8.210 nan 0.000 0.435 231 S N 4.715 120.339 115.700 -0.125 0.000 2.499 231 S HA 0.490 4.960 4.470 0.000 0.000 0.279 231 S C -0.193 174.398 174.600 -0.016 0.000 1.219 231 S CA -0.664 57.514 58.200 -0.037 0.000 1.062 231 S CB 0.914 64.172 63.200 0.097 0.000 0.978 231 S HN 0.768 nan 8.310 nan 0.000 0.489 232 C N 3.119 122.419 119.300 0.001 0.000 2.493 232 C HA 0.925 5.385 4.460 0.000 0.000 0.326 232 C C -0.717 174.292 174.990 0.032 0.000 1.200 232 C CA -1.328 57.672 59.018 -0.029 0.000 1.739 232 C CB -0.695 27.075 27.740 0.051 0.000 2.300 232 C HN 0.871 nan 8.230 nan 0.000 0.500 233 Y N 0.224 120.562 120.300 0.064 0.000 2.468 233 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 233 Y C 1.050 177.003 175.900 0.089 0.000 1.021 233 Y CA -1.298 56.844 58.100 0.070 0.000 1.079 233 Y CB 0.994 39.488 38.460 0.056 0.000 1.226 233 Y HN 0.858 nan 8.280 nan 0.000 0.460 234 R N 0.355 120.998 120.500 0.238 0.000 2.112 234 R HA 0.050 4.390 4.340 0.000 0.000 0.216 234 R C 0.349 176.794 176.300 0.242 0.000 1.080 234 R CA 1.684 57.895 56.100 0.185 0.000 0.996 234 R CB 0.097 30.499 30.300 0.170 0.000 0.902 234 R HN 0.996 nan 8.270 nan 0.000 0.449 235 T N -0.685 114.041 114.554 0.288 0.000 3.151 235 T HA 0.449 4.799 4.350 0.000 0.000 0.239 235 T C -0.038 174.784 174.700 0.203 0.000 0.979 235 T CA 0.415 62.638 62.100 0.204 0.000 1.194 235 T CB 0.764 69.703 68.868 0.118 0.000 0.982 235 T HN 0.280 nan 8.240 nan 0.000 0.428 236 A N 1.984 124.858 122.820 0.091 0.000 2.549 236 A HA 0.718 5.038 4.320 0.000 0.000 0.297 236 A C -3.011 174.206 177.584 -0.612 0.000 1.061 236 A CA -1.719 50.163 52.037 -0.259 0.000 0.690 236 A CB 1.026 19.936 19.000 -0.151 0.000 1.287 236 A HN 0.049 nan 8.150 nan 0.000 0.402 237 P HA 0.152 nan 4.420 nan 0.000 0.269 237 P C 0.882 178.004 177.300 -0.296 0.000 1.215 237 P CA -0.119 62.521 63.100 -0.768 0.000 0.780 237 P CB 0.498 31.818 31.700 -0.633 0.000 0.898 238 M N 1.203 120.754 119.600 -0.082 0.000 2.149 238 M HA -0.089 4.391 4.480 0.000 0.000 0.261 238 M C 1.627 177.734 176.300 -0.321 0.000 1.064 238 M CA 2.189 57.455 55.300 -0.057 0.000 1.102 238 M CB -1.090 31.684 32.600 0.292 0.000 1.369 238 M HN 0.737 nan 8.290 nan 0.000 0.408 239 G N -0.722 107.936 108.800 -0.238 0.000 2.159 239 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 239 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 239 G C -0.217 174.360 174.900 -0.539 0.000 0.977 239 G CA -0.203 44.679 45.100 -0.363 0.000 0.652 239 G HN 0.395 nan 8.290 nan 0.000 0.531 240 Y N -0.227 119.740 120.300 -0.555 0.000 2.314 240 Y HA 0.563 5.113 4.550 0.000 0.000 0.334 240 Y C 0.945 176.144 175.900 -1.168 0.000 1.266 240 Y CA -0.661 56.875 58.100 -0.941 0.000 1.391 240 Y CB 0.637 38.257 38.460 -1.400 0.000 1.306 240 Y HN 0.001 nan 8.280 nan 0.000 0.558 241 K N 2.668 122.666 120.400 -0.669 0.000 2.315 241 K HA 0.140 4.460 4.320 0.000 0.000 0.291 241 K C -1.691 174.517 176.600 -0.654 0.000 1.074 241 K CA -0.065 55.904 56.287 -0.529 0.000 0.936 241 K CB -0.290 32.040 32.500 -0.283 0.000 1.049 241 K HN 0.472 nan 8.250 nan 0.000 0.471 242 W N 5.098 126.211 121.300 -0.313 0.000 2.303 242 W HA 0.317 4.977 4.660 0.000 0.000 0.334 242 W C -1.479 174.892 176.519 -0.247 0.000 1.197 242 W CA -2.155 54.906 57.345 -0.473 0.000 1.262 242 W CB 0.056 29.023 29.460 -0.822 0.000 1.153 242 W HN 0.525 nan 8.180 nan 0.000 0.596 243 P HA -0.052 nan 4.420 nan 0.000 0.272 243 P C 0.744 178.140 177.300 0.161 0.000 1.254 243 P CA -0.040 63.082 63.100 0.037 0.000 0.795 243 P CB 0.639 32.249 31.700 -0.151 0.000 1.022 244 E N 0.646 120.941 120.200 0.157 0.000 2.023 244 E HA -0.217 4.133 4.350 0.000 0.000 0.196 244 E C 1.218 177.920 176.600 0.170 0.000 1.003 244 E CA 1.502 57.988 56.400 0.144 0.000 0.809 244 E CB -0.417 29.358 29.700 0.123 0.000 0.755 244 E HN 0.518 nan 8.360 nan 0.000 0.449 245 N N -0.064 118.759 118.700 0.205 0.000 2.501 245 N HA -0.122 4.618 4.740 0.000 0.000 0.195 245 N C -0.362 175.275 175.510 0.211 0.000 1.213 245 N CA 0.336 53.493 53.050 0.179 0.000 0.864 245 N CB -0.144 38.440 38.487 0.162 0.000 0.999 245 N HN 0.131 nan 8.380 nan 0.000 0.454 246 W N 2.434 123.755 121.300 0.035 0.000 2.538 246 W HA 0.416 5.076 4.660 -0.000 0.000 0.322 246 W C -1.504 175.000 176.519 -0.026 0.000 1.028 246 W CA -1.525 55.797 57.345 -0.039 0.000 1.228 246 W CB 0.839 30.256 29.460 -0.071 0.000 1.356 246 W HN 0.169 nan 8.180 nan 0.000 0.452 247 D N 2.395 123.034 120.400 0.399 0.000 2.661 247 D HA 0.364 5.004 4.640 0.000 0.000 0.228 247 D C -1.330 175.067 176.300 0.161 0.000 1.183 247 D CA -0.572 53.570 54.000 0.237 0.000 0.844 247 D CB 2.218 43.080 40.800 0.104 0.000 1.555 247 D HN 0.223 nan 8.370 nan 0.000 0.453 248 E N 0.292 120.579 120.200 0.144 0.000 2.191 248 E HA 0.557 4.907 4.350 0.000 0.000 0.274 248 E C -0.435 176.229 176.600 0.106 0.000 0.948 248 E CA -0.931 55.559 56.400 0.151 0.000 0.802 248 E CB 1.723 31.579 29.700 0.259 0.000 1.137 248 E HN 0.588 nan 8.360 nan 0.000 0.397 249 R N 1.286 121.803 120.500 0.028 0.000 2.716 249 R HA 0.505 4.845 4.340 0.000 0.000 0.271 249 R C -3.096 172.925 176.300 -0.464 0.000 1.028 249 R CA -1.929 54.099 56.100 -0.120 0.000 0.883 249 R CB 0.726 30.814 30.300 -0.352 0.000 1.250 249 R HN 0.161 nan 8.270 nan 0.000 0.465 250 P HA -0.004 nan 4.420 nan 0.000 0.271 250 P C -0.711 176.387 177.300 -0.336 0.000 1.238 250 P CA -0.412 62.229 63.100 -0.766 0.000 0.794 250 P CB 0.364 31.894 31.700 -0.283 0.000 0.959 251 N N 0.171 118.726 118.700 -0.242 0.000 2.395 251 N HA -0.017 4.723 4.740 0.000 0.000 0.246 251 N C -0.286 175.297 175.510 0.122 0.000 1.246 251 N CA -0.018 53.018 53.050 -0.024 0.000 0.879 251 N CB -0.286 38.221 38.487 0.033 0.000 1.098 251 N HN 0.257 nan 8.380 nan 0.000 0.444 252 L N 3.130 124.363 121.223 0.018 0.000 2.529 252 L HA -0.018 4.322 4.340 0.000 0.000 0.287 252 L C 1.156 177.952 176.870 -0.123 0.000 1.241 252 L CA 0.677 55.316 54.840 -0.336 0.000 0.857 252 L CB 0.597 42.237 42.059 -0.697 0.000 1.113 252 L HN 0.514 nan 8.230 nan 0.000 0.504 253 V N 1.621 121.452 119.914 -0.140 0.000 3.332 253 V HA 0.469 4.589 4.120 0.000 0.000 0.263 253 V C 0.065 176.159 176.094 -0.000 0.000 1.562 253 V CA 0.396 62.710 62.300 0.023 0.000 1.040 253 V CB -0.162 31.670 31.823 0.015 0.000 0.857 253 V HN 1.062 nan 8.190 nan 0.000 0.428 254 R N -0.977 119.482 120.500 -0.068 0.000 2.829 254 R HA 0.724 5.064 4.340 0.000 0.000 0.284 254 R C -2.576 173.722 176.300 -0.003 0.000 1.006 254 R CA -0.257 55.807 56.100 -0.060 0.000 0.844 254 R CB 1.695 31.927 30.300 -0.113 0.000 1.309 254 R HN 0.044 nan 8.270 nan 0.000 0.494 255 V N 0.781 120.722 119.914 0.046 0.000 3.114 255 V HA 0.433 4.553 4.120 0.000 0.000 0.308 255 V C -1.286 174.915 176.094 0.179 0.000 1.168 255 V CA -0.158 62.236 62.300 0.156 0.000 1.015 255 V CB 2.336 34.216 31.823 0.095 0.000 1.050 255 V HN 1.054 nan 8.190 nan 0.000 0.433 256 D N 0.165 120.739 120.400 0.289 0.000 2.898 256 D HA 0.290 4.930 4.640 0.000 0.000 0.266 256 D C 0.954 177.426 176.300 0.286 0.000 1.173 256 D CA 0.250 54.388 54.000 0.229 0.000 1.078 256 D CB 0.442 41.354 40.800 0.187 0.000 1.326 256 D HN 0.288 nan 8.370 nan 0.000 0.622 257 T N -0.882 113.779 114.554 0.177 0.000 2.721 257 T HA -0.149 4.201 4.350 0.000 0.000 0.268 257 T C 0.839 175.586 174.700 0.078 0.000 1.038 257 T CA 2.107 64.266 62.100 0.100 0.000 1.145 257 T CB -0.211 68.686 68.868 0.048 0.000 0.858 257 T HN 0.478 nan 8.240 nan 0.000 0.459 258 E N -1.029 119.273 120.200 0.171 0.000 2.665 258 E HA 0.185 4.535 4.350 0.000 0.000 0.225 258 E C -0.267 176.491 176.600 0.263 0.000 0.922 258 E CA -0.237 56.248 56.400 0.142 0.000 1.242 258 E CB 0.774 30.511 29.700 0.061 0.000 1.197 258 E HN 0.221 nan 8.360 nan 0.000 0.581 259 N N 0.427 119.292 118.700 0.275 0.000 2.265 259 N HA 0.553 5.293 4.740 0.000 0.000 0.300 259 N C -1.157 174.380 175.510 0.046 0.000 1.148 259 N CA -0.387 52.726 53.050 0.105 0.000 0.772 259 N CB 2.062 40.526 38.487 -0.039 0.000 1.434 259 N HN -0.022 nan 8.380 nan 0.000 0.481 260 A N 1.035 123.731 122.820 -0.207 0.000 2.325 260 A HA 0.740 5.060 4.320 0.000 0.000 0.333 260 A C -1.606 175.575 177.584 -0.672 0.000 1.155 260 A CA -0.369 51.454 52.037 -0.357 0.000 0.814 260 A CB 0.518 19.278 19.000 -0.399 0.000 1.206 260 A HN 0.602 nan 8.150 nan 0.000 0.482 261 Y N 0.448 120.352 120.300 -0.660 0.000 2.373 261 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 261 Y C -0.551 174.957 175.900 -0.653 0.000 0.979 261 Y CA -0.471 57.360 58.100 -0.447 0.000 1.080 261 Y CB 1.733 40.076 38.460 -0.194 0.000 1.190 261 Y HN 0.647 nan 8.280 nan 0.000 0.446 262 F N -0.267 119.720 119.950 0.061 0.000 2.611 262 F HA 0.684 5.211 4.527 0.000 0.000 0.374 262 F C 1.167 176.974 175.800 0.012 0.000 1.110 262 F CA -0.936 57.060 58.000 -0.006 0.000 1.090 262 F CB 0.931 39.889 39.000 -0.069 0.000 1.388 262 F HN 0.499 nan 8.300 nan 0.000 0.501 263 A N -0.450 122.487 122.820 0.195 0.000 2.081 263 A HA -0.004 4.316 4.320 0.000 0.000 0.214 263 A C 1.650 179.284 177.584 0.085 0.000 1.158 263 A CA 0.776 52.872 52.037 0.099 0.000 0.724 263 A CB -0.711 18.322 19.000 0.054 0.000 0.826 263 A HN 0.801 nan 8.150 nan 0.000 0.463 264 D N -0.148 120.305 120.400 0.088 0.000 2.345 264 D HA -0.234 4.406 4.640 0.000 0.000 0.190 264 D C 1.708 178.058 176.300 0.083 0.000 1.024 264 D CA 2.613 56.656 54.000 0.071 0.000 0.893 264 D CB -0.359 40.485 40.800 0.074 0.000 0.907 264 D HN 0.753 nan 8.370 nan 0.000 0.452 265 G N -1.317 107.554 108.800 0.118 0.000 2.199 265 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 265 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 265 G C 0.598 175.579 174.900 0.135 0.000 0.982 265 G CA 1.261 46.431 45.100 0.117 0.000 0.632 265 G HN 0.776 nan 8.290 nan 0.000 0.529 266 S N -0.637 115.147 115.700 0.141 0.000 2.602 266 S HA 0.764 5.234 4.470 0.000 0.000 0.257 266 S C 0.329 175.030 174.600 0.168 0.000 1.250 266 S CA 0.937 59.210 58.200 0.122 0.000 0.986 266 S CB 1.755 64.987 63.200 0.052 0.000 1.040 266 S HN 2.267 nan 8.310 nan 0.000 0.562 267 S N -0.546 115.210 115.700 0.094 0.000 2.709 267 S HA 0.411 4.881 4.470 0.000 0.000 0.305 267 S C -1.358 173.181 174.600 -0.101 0.000 0.974 267 S CA -0.203 57.923 58.200 -0.123 0.000 0.837 267 S CB 0.075 63.031 63.200 -0.407 0.000 1.032 267 S HN 1.276 nan 8.310 nan 0.000 0.461 268 E N 2.360 122.499 120.200 -0.101 0.000 2.377 268 E HA 0.425 4.775 4.350 0.000 0.000 0.266 268 E C -1.641 174.929 176.600 -0.050 0.000 1.111 268 E CA -1.164 55.195 56.400 -0.068 0.000 0.889 268 E CB 0.685 30.378 29.700 -0.012 0.000 1.644 268 E HN 0.444 nan 8.360 nan 0.000 0.464 269 K N 1.285 121.681 120.400 -0.007 0.000 2.276 269 K HA 0.403 4.723 4.320 0.000 0.000 0.283 269 K C -1.268 175.365 176.600 0.056 0.000 1.044 269 K CA -0.333 55.972 56.287 0.029 0.000 0.944 269 K CB 1.112 33.627 32.500 0.026 0.000 1.012 269 K HN 0.393 nan 8.250 nan 0.000 0.472 270 V N 4.157 124.143 119.914 0.119 0.000 2.735 270 V HA 0.168 4.288 4.120 0.000 0.000 0.310 270 V C 0.319 176.563 176.094 0.250 0.000 1.061 270 V CA -0.626 61.761 62.300 0.144 0.000 0.913 270 V CB 1.991 33.865 31.823 0.084 0.000 1.005 270 V HN 0.792 nan 8.190 nan 0.000 0.428 271 D N 2.290 122.801 120.400 0.184 0.000 2.324 271 D HA 0.331 4.971 4.640 0.000 0.000 0.212 271 D C 0.457 176.920 176.300 0.271 0.000 0.984 271 D CA 0.944 55.049 54.000 0.174 0.000 0.885 271 D CB 1.239 42.113 40.800 0.123 0.000 0.996 271 D HN 0.628 nan 8.370 nan 0.000 0.505 272 A N 0.428 123.394 122.820 0.243 0.000 2.549 272 A HA 0.658 4.978 4.320 0.000 0.000 0.297 272 A C -1.262 176.300 177.584 -0.036 0.000 1.061 272 A CA -0.576 51.575 52.037 0.189 0.000 0.690 272 A CB 1.502 20.619 19.000 0.195 0.000 1.287 272 A HN 0.000 nan 8.150 nan 0.000 0.402 273 I N 1.892 122.392 120.570 -0.117 0.000 2.465 273 I HA 0.459 4.629 4.170 0.000 0.000 0.291 273 I C -0.927 175.048 176.117 -0.237 0.000 1.014 273 I CA -0.421 60.715 61.300 -0.273 0.000 1.093 273 I CB 1.860 39.583 38.000 -0.462 0.000 1.267 273 I HN 0.478 nan 8.210 nan 0.000 0.431 274 I N 6.875 127.288 120.570 -0.263 0.000 2.411 274 I HA 0.307 4.477 4.170 0.000 0.000 0.284 274 I C -0.466 175.520 176.117 -0.219 0.000 1.012 274 I CA -0.558 60.597 61.300 -0.241 0.000 1.119 274 I CB 1.540 39.335 38.000 -0.341 0.000 1.261 274 I HN 0.334 nan 8.210 nan 0.000 0.448 275 L N 5.982 127.102 121.223 -0.171 0.000 2.407 275 L HA 0.181 4.521 4.340 0.000 0.000 0.282 275 L C -0.020 176.630 176.870 -0.367 0.000 1.110 275 L CA -0.189 54.568 54.840 -0.138 0.000 0.863 275 L CB 0.282 42.371 42.059 0.050 0.000 1.207 275 L HN 0.725 nan 8.230 nan 0.000 0.454 276 C N 1.578 120.741 119.300 -0.228 0.000 2.687 276 C HA 0.147 4.607 4.460 0.000 0.000 0.490 276 C C 1.679 176.635 174.990 -0.056 0.000 1.265 276 C CA -0.403 58.487 59.018 -0.214 0.000 1.569 276 C CB -1.593 26.074 27.740 -0.122 0.000 2.080 276 C HN 0.838 nan 8.230 nan 0.000 0.618 277 T N -2.071 112.479 114.554 -0.007 0.000 3.186 277 T HA 0.487 4.837 4.350 0.000 0.000 0.257 277 T C 1.079 175.946 174.700 0.278 0.000 1.029 277 T CA 0.545 62.775 62.100 0.216 0.000 0.916 277 T CB 0.187 69.262 68.868 0.344 0.000 1.041 277 T HN 0.979 nan 8.240 nan 0.000 0.562 278 G N 1.070 109.953 108.800 0.138 0.000 2.593 278 G HA2 -0.090 3.870 3.960 0.000 0.000 0.237 278 G HA3 -0.090 3.870 3.960 0.000 0.000 0.237 278 G C -0.984 173.806 174.900 -0.183 0.000 1.312 278 G CA -0.491 44.669 45.100 0.100 0.000 0.896 278 G HN 0.507 nan 8.290 nan 0.000 0.574 279 Y N -0.790 119.696 120.300 0.311 0.000 2.615 279 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 279 Y C 0.669 176.674 175.900 0.175 0.000 1.089 279 Y CA -0.482 57.748 58.100 0.218 0.000 1.049 279 Y CB 1.752 40.361 38.460 0.248 0.000 1.296 279 Y HN 0.837 nan 8.280 nan 0.000 0.470 280 I N -1.490 119.240 120.570 0.267 0.000 2.603 280 I HA 0.593 4.763 4.170 0.000 0.000 0.300 280 I C -1.078 175.092 176.117 0.089 0.000 1.017 280 I CA -1.059 60.351 61.300 0.183 0.000 1.098 280 I CB 1.791 39.868 38.000 0.128 0.000 1.279 280 I HN 0.526 nan 8.210 nan 0.000 0.437 281 H N 3.521 122.569 119.070 -0.037 0.000 2.955 281 H HA 0.315 4.871 4.556 0.000 0.000 0.290 281 H C -0.964 174.169 175.328 -0.325 0.000 1.047 281 H CA 0.624 56.537 56.048 -0.226 0.000 1.484 281 H CB -0.100 29.581 29.762 -0.134 0.000 1.501 281 H HN 0.582 nan 8.280 nan 0.000 0.521 282 H N 3.449 122.122 119.070 -0.662 0.000 2.744 282 H HA 0.304 4.860 4.556 0.000 0.000 0.339 282 H C -1.621 173.199 175.328 -0.846 0.000 1.004 282 H CA -1.091 54.640 56.048 -0.529 0.000 1.257 282 H CB 0.239 29.850 29.762 -0.253 0.000 1.552 282 H HN 0.435 nan 8.280 nan 0.000 0.522 283 F N 7.080 126.682 119.950 -0.581 0.000 2.564 283 F HA 0.291 4.818 4.527 -0.000 0.000 0.361 283 F C -1.742 173.454 175.800 -1.006 0.000 1.161 283 F CA -2.140 55.322 58.000 -0.896 0.000 1.198 283 F CB 1.494 40.004 39.000 -0.818 0.000 1.424 283 F HN 0.498 nan 8.300 nan 0.000 0.517 284 P HA -0.192 nan 4.420 nan 0.000 0.223 284 P C 0.995 178.134 177.300 -0.268 0.000 1.144 284 P CA 1.277 64.122 63.100 -0.426 0.000 0.783 284 P CB -0.255 31.337 31.700 -0.179 0.000 0.771 285 F N -1.844 118.061 119.950 -0.075 0.000 2.692 285 F HA 0.396 4.923 4.527 0.000 0.000 0.303 285 F C 0.442 176.243 175.800 0.002 0.000 1.114 285 F CA -0.798 57.172 58.000 -0.052 0.000 1.361 285 F CB -0.785 38.210 39.000 -0.008 0.000 1.063 285 F HN -0.291 nan 8.300 nan 0.000 0.550 286 L N 1.403 122.443 121.223 -0.304 0.000 2.365 286 L HA 0.442 4.782 4.340 0.000 0.000 0.273 286 L C -0.533 176.264 176.870 -0.121 0.000 1.000 286 L CA -1.030 53.704 54.840 -0.176 0.000 0.819 286 L CB 1.576 43.410 42.059 -0.376 0.000 1.284 286 L HN -0.023 nan 8.230 nan 0.000 0.418 287 N N 0.665 119.360 118.700 -0.010 0.000 2.379 287 N HA 0.091 4.831 4.740 0.000 0.000 0.260 287 N C 0.240 175.733 175.510 -0.028 0.000 1.254 287 N CA -0.539 52.516 53.050 0.007 0.000 0.958 287 N CB 0.743 39.285 38.487 0.092 0.000 1.208 287 N HN 0.501 nan 8.380 nan 0.000 0.532 288 D N -0.087 120.322 120.400 0.015 0.000 2.310 288 D HA -0.126 4.514 4.640 0.000 0.000 0.212 288 D C 1.020 177.380 176.300 0.100 0.000 0.965 288 D CA 0.782 54.808 54.000 0.043 0.000 0.879 288 D CB -0.143 40.690 40.800 0.055 0.000 0.921 288 D HN 0.568 nan 8.370 nan 0.000 0.510 289 D N -0.089 120.364 120.400 0.089 0.000 2.264 289 D HA -0.132 4.508 4.640 0.000 0.000 0.208 289 D C 1.780 178.223 176.300 0.237 0.000 0.966 289 D CA 0.564 54.658 54.000 0.157 0.000 0.864 289 D CB -0.320 40.551 40.800 0.119 0.000 0.933 289 D HN 0.288 nan 8.370 nan 0.000 0.499 290 L N -1.144 120.009 121.223 -0.116 0.000 2.781 290 L HA 0.220 4.560 4.340 0.000 0.000 0.245 290 L C 1.146 177.205 176.870 -1.352 0.000 1.118 290 L CA -0.416 53.922 54.840 -0.836 0.000 0.918 290 L CB 0.679 42.158 42.059 -0.965 0.000 1.246 290 L HN -0.162 nan 8.230 nan 0.000 0.526 291 R N 1.948 122.052 120.500 -0.659 0.000 2.205 291 R HA 0.236 4.576 4.340 0.000 0.000 0.342 291 R C -0.552 175.513 176.300 -0.391 0.000 1.058 291 R CA -0.672 55.114 56.100 -0.523 0.000 0.904 291 R CB 0.777 30.954 30.300 -0.205 0.000 1.089 291 R HN -0.066 nan 8.270 nan 0.000 0.471 292 L N 5.492 126.374 121.223 -0.567 0.000 2.499 292 L HA 0.093 4.433 4.340 0.000 0.000 0.273 292 L C -1.104 175.792 176.870 0.044 0.000 1.195 292 L CA 0.656 55.365 54.840 -0.219 0.000 0.882 292 L CB 1.108 42.792 42.059 -0.623 0.000 1.133 292 L HN 0.359 nan 8.230 nan 0.000 0.483 293 V N 5.306 125.252 119.914 0.053 0.000 2.443 293 V HA 0.669 4.789 4.120 0.000 0.000 0.293 293 V C -0.051 175.993 176.094 -0.084 0.000 1.021 293 V CA -0.305 62.006 62.300 0.018 0.000 0.848 293 V CB 1.439 33.293 31.823 0.052 0.000 0.998 293 V HN 0.936 nan 8.190 nan 0.000 0.424 294 T N 3.737 118.169 114.554 -0.205 0.000 2.830 294 T HA 0.364 4.714 4.350 0.000 0.000 0.322 294 T C -1.222 173.315 174.700 -0.271 0.000 1.501 294 T CA -0.735 61.200 62.100 -0.276 0.000 1.036 294 T CB 1.596 70.215 68.868 -0.416 0.000 1.379 294 T HN 0.786 nan 8.240 nan 0.000 0.493 295 N N 2.432 121.045 118.700 -0.144 0.000 2.445 295 N HA 0.213 4.953 4.740 0.000 0.000 0.264 295 N C -0.260 175.238 175.510 -0.020 0.000 1.227 295 N CA -0.501 52.520 53.050 -0.049 0.000 0.963 295 N CB 0.076 38.555 38.487 -0.015 0.000 1.188 295 N HN 0.595 nan 8.380 nan 0.000 0.491 296 N N -0.021 118.774 118.700 0.159 0.000 2.440 296 N HA 0.046 4.786 4.740 0.000 0.000 0.265 296 N C -0.556 175.073 175.510 0.199 0.000 1.239 296 N CA 0.010 53.226 53.050 0.277 0.000 0.909 296 N CB 0.045 38.787 38.487 0.424 0.000 1.066 296 N HN 0.718 nan 8.380 nan 0.000 0.474 297 R N 1.869 122.472 120.500 0.172 0.000 2.741 297 R HA 0.231 4.571 4.340 0.000 0.000 0.276 297 R C -0.095 176.326 176.300 0.202 0.000 1.028 297 R CA -0.863 55.341 56.100 0.173 0.000 0.865 297 R CB 0.134 30.500 30.300 0.111 0.000 1.268 297 R HN 0.255 nan 8.270 nan 0.000 0.475 298 L N -0.456 120.922 121.223 0.257 0.000 2.201 298 L HA 0.122 4.462 4.340 0.000 0.000 0.212 298 L C 0.543 177.644 176.870 0.385 0.000 1.105 298 L CA 1.066 56.116 54.840 0.350 0.000 0.775 298 L CB -0.010 42.277 42.059 0.380 0.000 0.913 298 L HN 0.455 nan 8.230 nan 0.000 0.440 299 W N 2.023 123.376 121.300 0.088 0.000 2.291 299 W HA 0.311 4.971 4.660 -0.000 0.000 0.288 299 W C -2.749 173.773 176.519 0.005 0.000 0.976 299 W CA -1.960 55.417 57.345 0.053 0.000 1.744 299 W CB 1.038 30.594 29.460 0.159 0.000 1.815 299 W HN -0.183 nan 8.180 nan 0.000 0.396 300 P HA -0.044 nan 4.420 nan 0.000 0.267 300 P C -0.074 176.935 177.300 -0.486 0.000 1.200 300 P CA 0.121 62.995 63.100 -0.377 0.000 0.772 300 P CB 0.936 32.409 31.700 -0.378 0.000 0.855 301 L N 3.263 124.372 121.223 -0.191 0.000 2.439 301 L HA 0.283 4.623 4.340 0.000 0.000 0.261 301 L C 1.257 178.057 176.870 -0.117 0.000 1.153 301 L CA 0.456 55.251 54.840 -0.075 0.000 0.808 301 L CB -0.524 41.548 42.059 0.022 0.000 1.126 301 L HN 0.584 nan 8.230 nan 0.000 0.460 302 N N 1.518 120.171 118.700 -0.079 0.000 2.999 302 N HA -0.163 4.577 4.740 0.000 0.000 0.242 302 N C -1.271 174.172 175.510 -0.112 0.000 1.016 302 N CA 0.403 53.352 53.050 -0.169 0.000 0.894 302 N CB -0.671 37.643 38.487 -0.289 0.000 1.113 302 N HN 0.404 nan 8.380 nan 0.000 0.555 303 L N 1.937 123.129 121.223 -0.053 0.000 2.415 303 L HA 0.310 4.650 4.340 0.000 0.000 0.268 303 L C -0.285 176.622 176.870 0.061 0.000 0.984 303 L CA -0.746 54.103 54.840 0.014 0.000 0.853 303 L CB 0.942 42.925 42.059 -0.126 0.000 1.215 303 L HN 0.053 nan 8.230 nan 0.000 0.419 304 Y N 5.535 125.880 120.300 0.074 0.000 2.544 304 Y HA 0.007 4.557 4.550 0.000 0.000 0.330 304 Y C 0.963 176.947 175.900 0.140 0.000 1.136 304 Y CA -0.097 58.086 58.100 0.139 0.000 1.417 304 Y CB 0.347 38.899 38.460 0.153 0.000 1.229 304 Y HN 0.520 nan 8.280 nan 0.000 0.532 305 K N 4.022 124.110 120.400 -0.521 0.000 3.130 305 K HA -0.233 4.087 4.320 0.000 0.000 0.282 305 K C 0.936 177.471 176.600 -0.108 0.000 1.145 305 K CA 1.029 57.067 56.287 -0.414 0.000 0.831 305 K CB -2.007 30.011 32.500 -0.804 0.000 1.226 305 K HN 1.415 nan 8.250 nan 0.000 0.478 306 G N -1.524 107.098 108.800 -0.296 0.000 2.168 306 G HA2 -0.347 3.613 3.960 0.000 0.000 0.263 306 G HA3 -0.347 3.613 3.960 0.000 0.000 0.263 306 G C 0.680 175.550 174.900 -0.049 0.000 0.977 306 G CA 0.581 45.408 45.100 -0.455 0.000 0.659 306 G HN 0.333 nan 8.290 nan 0.000 0.533 307 V N -1.296 118.685 119.914 0.111 0.000 3.193 307 V HA 0.215 4.335 4.120 0.000 0.000 0.237 307 V C 1.090 177.435 176.094 0.418 0.000 1.447 307 V CA 0.833 63.321 62.300 0.312 0.000 1.227 307 V CB 1.102 33.163 31.823 0.398 0.000 1.040 307 V HN 0.222 nan 8.190 nan 0.000 0.458 308 V N 1.921 122.073 119.914 0.397 0.000 2.432 308 V HA 0.161 4.281 4.120 0.000 0.000 0.271 308 V C -0.280 175.982 176.094 0.280 0.000 1.046 308 V CA -0.428 62.043 62.300 0.285 0.000 0.945 308 V CB 1.038 33.077 31.823 0.360 0.000 0.992 308 V HN 0.610 nan 8.190 nan 0.000 0.471 309 W N 5.540 126.875 121.300 0.057 0.000 2.565 309 W HA 0.119 4.779 4.660 -0.000 0.000 0.325 309 W C 0.742 177.283 176.519 0.038 0.000 1.408 309 W CA -0.426 56.989 57.345 0.118 0.000 1.350 309 W CB 0.575 30.139 29.460 0.172 0.000 1.426 309 W HN 0.810 nan 8.180 nan 0.000 0.538 310 E N 2.517 122.504 120.200 -0.355 0.000 2.338 310 E HA -0.208 4.142 4.350 0.000 0.000 0.197 310 E C 0.961 177.322 176.600 -0.399 0.000 1.007 310 E CA 0.914 57.134 56.400 -0.300 0.000 0.849 310 E CB 0.249 29.819 29.700 -0.217 0.000 0.774 310 E HN 0.461 nan 8.360 nan 0.000 0.506 311 D N 0.287 120.249 120.400 -0.730 0.000 2.305 311 D HA -0.015 4.625 4.640 0.000 0.000 0.206 311 D C 0.287 176.469 176.300 -0.197 0.000 0.974 311 D CA 0.618 54.352 54.000 -0.443 0.000 0.871 311 D CB 0.249 40.785 40.800 -0.440 0.000 0.947 311 D HN -0.030 nan 8.370 nan 0.000 0.516 312 N N 0.098 118.749 118.700 -0.081 0.000 2.653 312 N HA 0.102 4.842 4.740 0.000 0.000 0.261 312 N C -2.693 172.869 175.510 0.087 0.000 1.216 312 N CA -1.272 51.788 53.050 0.017 0.000 0.784 312 N CB 1.954 40.457 38.487 0.026 0.000 1.327 312 N HN -0.198 nan 8.380 nan 0.000 0.539 313 P HA 0.186 nan 4.420 nan 0.000 0.255 313 P C 0.077 177.335 177.300 -0.070 0.000 1.427 313 P CA 0.210 63.284 63.100 -0.042 0.000 0.863 313 P CB 0.078 31.770 31.700 -0.013 0.000 1.444 314 K N -0.797 119.638 120.400 0.058 0.000 2.399 314 K HA 0.216 4.536 4.320 0.000 0.000 0.204 314 K C -0.312 176.432 176.600 0.240 0.000 1.023 314 K CA -0.199 56.255 56.287 0.279 0.000 1.127 314 K CB 0.141 32.780 32.500 0.233 0.000 0.856 314 K HN 0.094 nan 8.250 nan 0.000 0.514 315 F N 0.681 120.460 119.950 -0.286 0.000 2.493 315 F HA 0.437 4.964 4.527 0.000 0.000 0.329 315 F C -1.100 174.353 175.800 -0.579 0.000 1.126 315 F CA -1.052 56.719 58.000 -0.381 0.000 0.937 315 F CB 0.928 39.736 39.000 -0.320 0.000 1.146 315 F HN -0.223 nan 8.300 nan 0.000 0.442 316 F N 4.627 124.325 119.950 -0.420 0.000 2.546 316 F HA 0.522 5.049 4.527 0.000 0.000 0.320 316 F C -1.296 174.282 175.800 -0.370 0.000 1.076 316 F CA -1.064 56.833 58.000 -0.173 0.000 0.928 316 F CB 1.572 40.501 39.000 -0.119 0.000 1.189 316 F HN 0.265 nan 8.300 nan 0.000 0.465 317 Y N 2.862 123.280 120.300 0.197 0.000 2.364 317 Y HA 0.534 5.084 4.550 0.000 0.000 0.340 317 Y C -0.418 175.560 175.900 0.130 0.000 0.975 317 Y CA -1.048 57.116 58.100 0.107 0.000 1.089 317 Y CB 1.419 39.944 38.460 0.108 0.000 1.192 317 Y HN 0.209 nan 8.280 nan 0.000 0.454 318 I N 2.606 123.321 120.570 0.242 0.000 2.336 318 I HA 0.324 4.494 4.170 0.000 0.000 0.292 318 I C 0.963 177.185 176.117 0.176 0.000 0.991 318 I CA -0.713 60.702 61.300 0.192 0.000 1.227 318 I CB 0.755 38.810 38.000 0.091 0.000 1.366 318 I HN 0.909 nan 8.210 nan 0.000 0.466 319 G N 6.143 115.099 108.800 0.261 0.000 2.221 319 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 319 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 319 G C 0.686 175.773 174.900 0.313 0.000 1.041 319 G CA -0.106 45.185 45.100 0.319 0.000 0.807 319 G HN 0.476 nan 8.290 nan 0.000 0.502 320 M N -0.960 118.766 119.600 0.209 0.000 2.556 320 M HA 0.171 4.651 4.480 0.000 0.000 0.245 320 M C 1.438 177.648 176.300 -0.149 0.000 1.128 320 M CA 0.677 55.985 55.300 0.013 0.000 1.069 320 M CB -0.302 32.304 32.600 0.009 0.000 1.469 320 M HN 0.435 nan 8.290 nan 0.000 0.494 321 Q N 0.954 120.809 119.800 0.092 0.000 2.492 321 Q HA 0.063 4.403 4.340 0.000 0.000 0.238 321 Q C 0.025 176.218 176.000 0.321 0.000 1.045 321 Q CA 0.301 56.183 55.803 0.132 0.000 0.934 321 Q CB 0.335 29.181 28.738 0.181 0.000 1.276 321 Q HN 0.068 nan 8.270 nan 0.000 0.521 322 D N 0.138 120.747 120.400 0.349 0.000 2.357 322 D HA 0.017 4.657 4.640 0.000 0.000 0.242 322 D C -0.966 175.589 176.300 0.425 0.000 1.153 322 D CA 0.090 54.369 54.000 0.466 0.000 0.918 322 D CB 0.671 41.700 40.800 0.381 0.000 1.181 322 D HN 0.287 nan 8.370 nan 0.000 0.435 323 Q N 2.203 122.208 119.800 0.341 0.000 2.413 323 Q HA 0.255 4.595 4.340 0.000 0.000 0.258 323 Q C -0.281 175.739 176.000 0.035 0.000 1.037 323 Q CA -0.577 55.400 55.803 0.290 0.000 0.764 323 Q CB 1.292 30.263 28.738 0.387 0.000 1.217 323 Q HN 0.623 nan 8.270 nan 0.000 0.490 324 W N 0.869 122.264 121.300 0.159 0.000 2.674 324 W HA 0.095 4.755 4.660 -0.000 0.000 0.298 324 W C 0.164 176.661 176.519 -0.038 0.000 1.115 324 W CA 0.091 57.411 57.345 -0.041 0.000 1.532 324 W CB 0.145 29.573 29.460 -0.055 0.000 1.142 324 W HN 0.488 nan 8.180 nan 0.000 0.528 325 Y N 1.354 121.792 120.300 0.230 0.000 2.385 325 Y HA 0.157 4.707 4.550 0.000 0.000 0.346 325 Y C 1.505 177.430 175.900 0.042 0.000 1.270 325 Y CA 0.228 58.447 58.100 0.197 0.000 1.472 325 Y CB 0.604 39.185 38.460 0.202 0.000 1.354 325 Y HN -0.037 nan 8.280 nan 0.000 0.611 326 S N -0.836 114.872 115.700 0.014 0.000 5.026 326 S HA 0.080 4.550 4.470 0.000 0.000 0.144 326 S C 1.286 175.427 174.600 -0.766 0.000 1.017 326 S CA -0.153 57.851 58.200 -0.327 0.000 1.275 326 S CB -0.333 62.821 63.200 -0.077 0.000 2.035 326 S HN 0.291 nan 8.310 nan 0.000 0.769 327 F N 5.041 124.729 119.950 -0.436 0.000 2.126 327 F HA 0.038 4.565 4.527 0.000 0.000 0.299 327 F C 2.326 178.013 175.800 -0.189 0.000 1.096 327 F CA 1.579 59.428 58.000 -0.252 0.000 1.255 327 F CB -1.661 37.235 39.000 -0.173 0.000 0.997 327 F HN 0.621 nan 8.300 nan 0.000 0.479 328 N N 0.070 118.778 118.700 0.013 0.000 2.457 328 N HA -0.156 4.584 4.740 0.000 0.000 0.180 328 N C 1.549 177.045 175.510 -0.022 0.000 1.050 328 N CA 0.947 53.999 53.050 0.003 0.000 0.906 328 N CB -0.933 37.481 38.487 -0.122 0.000 0.968 328 N HN 0.378 nan 8.380 nan 0.000 0.445 329 M N -0.336 119.234 119.600 -0.050 0.000 2.099 329 M HA -0.050 4.430 4.480 0.000 0.000 0.262 329 M C 0.890 177.200 176.300 0.018 0.000 1.067 329 M CA 1.582 56.846 55.300 -0.058 0.000 1.124 329 M CB -0.107 32.492 32.600 -0.002 0.000 1.353 329 M HN 0.030 nan 8.290 nan 0.000 0.410 330 F N 1.080 121.140 119.950 0.183 0.000 2.126 330 F HA -0.210 4.317 4.527 0.000 0.000 0.299 330 F C 2.029 177.887 175.800 0.096 0.000 1.096 330 F CA 1.128 59.226 58.000 0.164 0.000 1.255 330 F CB -1.806 37.322 39.000 0.214 0.000 0.997 330 F HN 0.221 nan 8.300 nan 0.000 0.479 331 D N 0.464 120.979 120.400 0.191 0.000 2.106 331 D HA -0.190 4.450 4.640 0.000 0.000 0.191 331 D C 2.396 178.563 176.300 -0.221 0.000 0.997 331 D CA 1.796 55.795 54.000 -0.001 0.000 0.834 331 D CB -0.805 39.774 40.800 -0.369 0.000 0.956 331 D HN 0.225 nan 8.370 nan 0.000 0.448 332 A N 0.569 123.137 122.820 -0.419 0.000 1.940 332 A HA -0.261 4.059 4.320 0.000 0.000 0.219 332 A C 2.119 179.667 177.584 -0.061 0.000 1.176 332 A CA 1.717 53.534 52.037 -0.367 0.000 0.631 332 A CB -0.631 18.165 19.000 -0.340 0.000 0.814 332 A HN 0.276 nan 8.150 nan 0.000 0.446 333 Q N -0.589 119.226 119.800 0.024 0.000 2.020 333 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 333 Q C 2.486 178.595 176.000 0.181 0.000 0.982 333 Q CA 1.476 57.366 55.803 0.145 0.000 0.838 333 Q CB -0.438 28.432 28.738 0.220 0.000 0.899 333 Q HN 0.661 nan 8.270 nan 0.000 0.423 334 A N 0.729 123.653 122.820 0.172 0.000 1.908 334 A HA -0.191 4.129 4.320 0.000 0.000 0.218 334 A C 1.779 179.360 177.584 -0.004 0.000 1.181 334 A CA 1.046 53.127 52.037 0.072 0.000 0.627 334 A CB -1.090 17.974 19.000 0.107 0.000 0.818 334 A HN 0.564 nan 8.150 nan 0.000 0.445 335 W N -1.672 119.544 121.300 -0.141 0.000 2.374 335 W HA -0.187 4.473 4.660 -0.000 0.000 0.288 335 W C 2.154 178.603 176.519 -0.117 0.000 1.218 335 W CA 1.505 58.768 57.345 -0.136 0.000 1.245 335 W CB -0.324 29.112 29.460 -0.040 0.000 1.126 335 W HN 0.636 nan 8.180 nan 0.000 0.545 336 Y N 0.961 121.290 120.300 0.049 0.000 2.206 336 Y HA -0.051 4.499 4.550 0.000 0.000 0.292 336 Y C 2.418 178.279 175.900 -0.066 0.000 1.123 336 Y CA 2.167 60.273 58.100 0.009 0.000 1.142 336 Y CB -0.927 37.544 38.460 0.018 0.000 1.006 336 Y HN -0.154 nan 8.280 nan 0.000 0.518 337 A N 1.347 124.051 122.820 -0.193 0.000 1.883 337 A HA -0.249 4.071 4.320 0.000 0.000 0.217 337 A C 2.440 179.629 177.584 -0.657 0.000 1.186 337 A CA 2.011 53.759 52.037 -0.482 0.000 0.624 337 A CB -0.992 17.738 19.000 -0.450 0.000 0.822 337 A HN 0.564 nan 8.150 nan 0.000 0.444 338 R N -0.391 119.724 120.500 -0.643 0.000 2.112 338 R HA -0.236 4.104 4.340 0.000 0.000 0.242 338 R C 1.553 177.510 176.300 -0.572 0.000 1.137 338 R CA 2.310 57.885 56.100 -0.876 0.000 0.944 338 R CB -0.536 29.088 30.300 -1.127 0.000 0.857 338 R HN 0.463 nan 8.270 nan 0.000 0.435 339 D N -0.064 120.079 120.400 -0.429 0.000 2.144 339 D HA -0.144 4.496 4.640 0.000 0.000 0.199 339 D C 1.854 177.992 176.300 -0.269 0.000 0.984 339 D CA 1.357 55.185 54.000 -0.286 0.000 0.834 339 D CB -0.287 40.414 40.800 -0.165 0.000 0.955 339 D HN 0.279 nan 8.370 nan 0.000 0.465 340 V N 0.064 119.753 119.914 -0.375 0.000 2.343 340 V HA -0.201 3.919 4.120 0.000 0.000 0.247 340 V C 2.086 178.064 176.094 -0.192 0.000 1.051 340 V CA 1.273 63.437 62.300 -0.227 0.000 1.036 340 V CB -0.563 31.168 31.823 -0.154 0.000 0.654 340 V HN 0.145 nan 8.190 nan 0.000 0.451 341 I N -0.354 119.997 120.570 -0.366 0.000 2.226 341 I HA -0.222 3.948 4.170 0.000 0.000 0.245 341 I C 2.678 178.601 176.117 -0.323 0.000 1.100 341 I CA 2.314 63.296 61.300 -0.531 0.000 1.374 341 I CB -0.208 37.438 38.000 -0.590 0.000 1.057 341 I HN 0.301 nan 8.210 nan 0.000 0.413 342 M N -0.251 119.226 119.600 -0.205 0.000 2.619 342 M HA 0.060 4.540 4.480 0.000 0.000 0.251 342 M C 1.422 177.687 176.300 -0.059 0.000 1.106 342 M CA 0.946 56.186 55.300 -0.101 0.000 1.086 342 M CB 0.158 32.699 32.600 -0.099 0.000 1.465 342 M HN 0.490 nan 8.290 nan 0.000 0.506 343 G N 0.545 109.311 108.800 -0.056 0.000 2.157 343 G HA2 -0.275 3.685 3.960 0.000 0.000 0.239 343 G HA3 -0.275 3.685 3.960 0.000 0.000 0.239 343 G C 0.891 175.787 174.900 -0.006 0.000 0.982 343 G CA 0.344 45.441 45.100 -0.005 0.000 0.650 343 G HN 0.437 nan 8.290 nan 0.000 0.527 344 R N -0.722 119.757 120.500 -0.034 0.000 2.153 344 R HA 0.337 4.677 4.340 0.000 0.000 0.218 344 R C 0.849 177.155 176.300 0.010 0.000 1.072 344 R CA 0.778 56.869 56.100 -0.014 0.000 0.990 344 R CB 0.125 30.406 30.300 -0.031 0.000 0.889 344 R HN 0.414 nan 8.270 nan 0.000 0.452 345 L N 2.369 123.591 121.223 -0.001 0.000 2.417 345 L HA 0.386 4.726 4.340 0.000 0.000 0.259 345 L C -2.405 174.505 176.870 0.067 0.000 1.023 345 L CA -2.191 52.678 54.840 0.047 0.000 0.901 345 L CB 1.728 43.813 42.059 0.044 0.000 1.227 345 L HN -0.109 nan 8.230 nan 0.000 0.454 346 P HA 0.189 nan 4.420 nan 0.000 0.274 346 P C -0.658 176.713 177.300 0.118 0.000 1.237 346 P CA -0.598 62.555 63.100 0.089 0.000 0.793 346 P CB 0.960 32.704 31.700 0.073 0.000 0.977 347 L N 3.438 124.726 121.223 0.107 0.000 2.395 347 L HA 0.411 4.751 4.340 0.000 0.000 0.269 347 L C -1.480 175.398 176.870 0.012 0.000 1.133 347 L CA -1.588 53.303 54.840 0.085 0.000 0.812 347 L CB -0.988 41.113 42.059 0.070 0.000 1.125 347 L HN 0.431 nan 8.230 nan 0.000 0.452 348 P HA 0.333 nan 4.420 nan 0.000 0.302 348 P C -0.638 176.603 177.300 -0.099 0.000 1.307 348 P CA -0.615 62.442 63.100 -0.071 0.000 0.754 348 P CB 0.286 31.939 31.700 -0.078 0.000 1.298 349 S N -1.170 114.489 115.700 -0.068 0.000 2.606 349 S HA 0.094 4.564 4.470 0.000 0.000 0.257 349 S C 1.280 175.824 174.600 -0.092 0.000 1.327 349 S CA -0.268 57.896 58.200 -0.060 0.000 0.984 349 S CB 0.365 63.545 63.200 -0.033 0.000 0.941 349 S HN 0.475 nan 8.310 nan 0.000 0.576 350 K N 0.497 120.853 120.400 -0.073 0.000 2.057 350 K HA -0.138 4.182 4.320 0.000 0.000 0.207 350 K C 2.135 178.696 176.600 -0.066 0.000 1.049 350 K CA 1.691 57.928 56.287 -0.083 0.000 0.931 350 K CB -0.334 32.124 32.500 -0.071 0.000 0.714 350 K HN 0.768 nan 8.250 nan 0.000 0.440 351 E N 0.383 120.557 120.200 -0.044 0.000 2.085 351 E HA -0.218 4.132 4.350 0.000 0.000 0.194 351 E C 1.845 178.437 176.600 -0.013 0.000 0.994 351 E CA 1.605 57.991 56.400 -0.023 0.000 0.801 351 E CB 0.033 29.724 29.700 -0.014 0.000 0.743 351 E HN 0.418 nan 8.360 nan 0.000 0.453 352 E N 0.172 120.356 120.200 -0.027 0.000 2.150 352 E HA -0.151 4.199 4.350 0.000 0.000 0.193 352 E C 2.078 178.675 176.600 -0.005 0.000 0.985 352 E CA 0.783 57.178 56.400 -0.008 0.000 0.814 352 E CB -0.050 29.642 29.700 -0.014 0.000 0.752 352 E HN 0.288 nan 8.360 nan 0.000 0.466 353 M N 0.632 120.167 119.600 -0.109 0.000 2.067 353 M HA -0.173 4.307 4.480 0.000 0.000 0.260 353 M C 2.208 178.588 176.300 0.133 0.000 1.069 353 M CA 1.380 56.622 55.300 -0.096 0.000 1.117 353 M CB -0.155 32.298 32.600 -0.243 0.000 1.334 353 M HN -0.125 nan 8.290 nan 0.000 0.407 354 K N 0.737 121.174 120.400 0.061 0.000 2.020 354 K HA -0.116 4.204 4.320 0.000 0.000 0.212 354 K C 1.949 178.620 176.600 0.118 0.000 1.050 354 K CA 1.965 58.301 56.287 0.082 0.000 0.929 354 K CB -0.771 31.745 32.500 0.027 0.000 0.714 354 K HN 0.355 nan 8.250 nan 0.000 0.443 355 A N 0.909 123.785 122.820 0.093 0.000 1.940 355 A HA -0.238 4.082 4.320 0.000 0.000 0.219 355 A C 2.110 179.777 177.584 0.137 0.000 1.176 355 A CA 2.098 54.189 52.037 0.090 0.000 0.631 355 A CB -0.613 18.422 19.000 0.059 0.000 0.814 355 A HN 0.466 nan 8.150 nan 0.000 0.446 356 D N -0.718 119.812 120.400 0.217 0.000 2.123 356 D HA -0.070 4.570 4.640 0.000 0.000 0.200 356 D C 1.888 178.433 176.300 0.408 0.000 0.976 356 D CA 1.417 55.608 54.000 0.319 0.000 0.831 356 D CB 0.196 41.283 40.800 0.477 0.000 0.974 356 D HN 0.373 nan 8.370 nan 0.000 0.469 357 S N 0.375 116.327 115.700 0.419 0.000 2.387 357 S HA -0.107 4.363 4.470 0.000 0.000 0.226 357 S C 1.923 176.750 174.600 0.377 0.000 1.026 357 S CA 0.644 59.163 58.200 0.533 0.000 0.972 357 S CB -0.121 63.389 63.200 0.516 0.000 0.814 357 S HN 0.368 nan 8.310 nan 0.000 0.477 358 M N 1.744 121.483 119.600 0.232 0.000 2.159 358 M HA -0.093 4.387 4.480 0.000 0.000 0.263 358 M C 2.059 178.390 176.300 0.051 0.000 1.063 358 M CA 1.600 56.982 55.300 0.136 0.000 1.110 358 M CB -0.336 32.318 32.600 0.089 0.000 1.374 358 M HN 0.322 nan 8.290 nan 0.000 0.411 359 A N -0.337 122.493 122.820 0.017 0.000 1.933 359 A HA -0.184 4.136 4.320 0.000 0.000 0.218 359 A C 1.634 179.056 177.584 -0.270 0.000 1.175 359 A CA 1.504 53.466 52.037 -0.126 0.000 0.628 359 A CB -1.370 17.532 19.000 -0.162 0.000 0.814 359 A HN 0.828 nan 8.150 nan 0.000 0.444 360 W N -0.418 120.655 121.300 -0.380 0.000 2.402 360 W HA -0.044 4.616 4.660 -0.000 0.000 0.286 360 W C 2.427 178.552 176.519 -0.657 0.000 1.221 360 W CA 1.389 58.279 57.345 -0.759 0.000 1.257 360 W CB -0.034 28.329 29.460 -1.828 0.000 1.120 360 W HN 0.350 nan 8.180 nan 0.000 0.551 361 R N 1.210 121.583 120.500 -0.211 0.000 2.073 361 R HA -0.092 4.248 4.340 0.000 0.000 0.229 361 R C 1.622 177.914 176.300 -0.014 0.000 1.120 361 R CA 1.960 58.080 56.100 0.033 0.000 0.967 361 R CB -0.799 29.646 30.300 0.240 0.000 0.862 361 R HN 0.178 nan 8.270 nan 0.000 0.436 362 E N 0.257 120.432 120.200 -0.043 0.000 2.070 362 E HA -0.264 4.086 4.350 0.000 0.000 0.197 362 E C 1.849 178.392 176.600 -0.095 0.000 1.004 362 E CA 1.854 58.216 56.400 -0.062 0.000 0.805 362 E CB -0.139 29.519 29.700 -0.070 0.000 0.744 362 E HN 0.182 nan 8.360 nan 0.000 0.451 363 K N 1.203 121.526 120.400 -0.128 0.000 2.057 363 K HA -0.192 4.128 4.320 0.000 0.000 0.207 363 K C 2.048 178.521 176.600 -0.212 0.000 1.049 363 K CA 1.435 57.648 56.287 -0.123 0.000 0.931 363 K CB -0.018 32.429 32.500 -0.087 0.000 0.714 363 K HN 0.063 nan 8.250 nan 0.000 0.440 364 E N 0.435 120.462 120.200 -0.287 0.000 2.070 364 E HA -0.235 4.115 4.350 0.000 0.000 0.197 364 E C 1.820 178.279 176.600 -0.234 0.000 1.004 364 E CA 1.633 57.759 56.400 -0.457 0.000 0.805 364 E CB -0.157 29.435 29.700 -0.180 0.000 0.744 364 E HN 0.358 nan 8.360 nan 0.000 0.451 365 L N 0.313 121.466 121.223 -0.116 0.000 2.261 365 L HA -0.141 4.199 4.340 0.000 0.000 0.216 365 L C 2.504 179.325 176.870 -0.082 0.000 1.114 365 L CA 1.096 55.893 54.840 -0.071 0.000 0.777 365 L CB -0.313 41.724 42.059 -0.036 0.000 0.910 365 L HN 0.125 nan 8.230 nan 0.000 0.440 366 T N -0.183 114.306 114.554 -0.109 0.000 3.035 366 T HA 0.025 4.375 4.350 0.000 0.000 0.268 366 T C 0.624 175.265 174.700 -0.098 0.000 1.109 366 T CA 0.323 62.366 62.100 -0.095 0.000 1.119 366 T CB -0.069 68.739 68.868 -0.101 0.000 0.900 366 T HN -0.134 nan 8.240 nan 0.000 0.503 367 L N 1.434 122.582 121.223 -0.125 0.000 2.290 367 L HA 0.268 4.608 4.340 0.000 0.000 0.284 367 L C 0.907 177.728 176.870 -0.082 0.000 1.078 367 L CA 0.300 55.064 54.840 -0.127 0.000 0.815 367 L CB 1.290 43.239 42.059 -0.183 0.000 1.162 367 L HN -0.051 nan 8.230 nan 0.000 0.435 368 V N 0.167 120.033 119.914 -0.079 0.000 2.948 368 V HA 0.150 4.270 4.120 0.000 0.000 0.234 368 V C 0.774 176.835 176.094 -0.055 0.000 1.205 368 V CA 0.689 62.957 62.300 -0.054 0.000 1.234 368 V CB 0.420 32.212 31.823 -0.053 0.000 1.020 368 V HN 0.813 nan 8.190 nan 0.000 0.491 369 T N -1.054 113.444 114.554 -0.093 0.000 2.875 369 T HA 0.641 4.991 4.350 0.000 0.000 0.284 369 T C 1.222 175.818 174.700 -0.174 0.000 0.995 369 T CA 0.177 62.214 62.100 -0.106 0.000 1.060 369 T CB 1.830 70.623 68.868 -0.124 0.000 0.967 369 T HN 0.348 nan 8.240 nan 0.000 0.476 370 A N 1.186 123.934 122.820 -0.120 0.000 1.997 370 A HA -0.191 4.129 4.320 0.000 0.000 0.221 370 A C 2.209 179.366 177.584 -0.713 0.000 1.172 370 A CA 2.155 54.066 52.037 -0.210 0.000 0.645 370 A CB -1.023 18.039 19.000 0.103 0.000 0.813 370 A HN 1.031 nan 8.150 nan 0.000 0.454 371 E N -0.491 119.326 120.200 -0.638 0.000 2.072 371 E HA -0.183 4.167 4.350 0.000 0.000 0.190 371 E C 1.890 177.946 176.600 -0.907 0.000 0.982 371 E CA 1.085 56.849 56.400 -1.060 0.000 0.803 371 E CB -0.113 29.321 29.700 -0.444 0.000 0.755 371 E HN 0.758 nan 8.360 nan 0.000 0.453 372 E N -0.101 119.801 120.200 -0.497 0.000 2.153 372 E HA -0.187 4.163 4.350 0.000 0.000 0.194 372 E C 2.047 178.458 176.600 -0.316 0.000 0.988 372 E CA 1.222 57.434 56.400 -0.314 0.000 0.811 372 E CB 0.025 29.607 29.700 -0.196 0.000 0.746 372 E HN 0.344 nan 8.360 nan 0.000 0.466 373 M N -0.196 119.131 119.600 -0.455 0.000 2.081 373 M HA -0.130 4.350 4.480 0.000 0.000 0.261 373 M C 2.308 178.314 176.300 -0.491 0.000 1.075 373 M CA 1.427 56.493 55.300 -0.389 0.000 1.133 373 M CB -0.422 31.975 32.600 -0.339 0.000 1.330 373 M HN 0.250 nan 8.290 nan 0.000 0.414 374 Y N -0.649 119.137 120.300 -0.857 0.000 2.352 374 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 374 Y C 2.124 177.968 175.900 -0.092 0.000 1.136 374 Y CA 1.214 58.971 58.100 -0.572 0.000 1.227 374 Y CB -2.125 35.845 38.460 -0.817 0.000 0.991 374 Y HN 0.075 nan 8.280 nan 0.000 0.545 375 T N 0.435 114.882 114.554 -0.177 0.000 2.737 375 T HA -0.241 4.109 4.350 0.000 0.000 0.265 375 T C 1.501 176.251 174.700 0.083 0.000 1.038 375 T CA 1.748 63.861 62.100 0.023 0.000 1.144 375 T CB -0.795 68.027 68.868 -0.077 0.000 0.866 375 T HN 0.602 nan 8.240 nan 0.000 0.434 376 Y N 1.726 121.997 120.300 -0.048 0.000 2.114 376 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 376 Y C 2.750 178.737 175.900 0.146 0.000 1.165 376 Y CA 1.996 60.127 58.100 0.051 0.000 1.148 376 Y CB -0.311 38.169 38.460 0.034 0.000 0.972 376 Y HN 0.179 nan 8.280 nan 0.000 0.504 377 Q N -0.463 119.487 119.800 0.249 0.000 2.170 377 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 377 Q C 2.341 178.278 176.000 -0.106 0.000 0.976 377 Q CA 1.482 57.393 55.803 0.181 0.000 0.858 377 Q CB -0.509 28.420 28.738 0.318 0.000 0.907 377 Q HN 0.642 nan 8.270 nan 0.000 0.433 378 G N 0.156 108.846 108.800 -0.182 0.000 2.403 378 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 378 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 378 G C 0.944 175.749 174.900 -0.158 0.000 1.154 378 G CA 0.773 45.678 45.100 -0.325 0.000 0.784 378 G HN 0.324 nan 8.290 nan 0.000 0.538 379 D N -0.278 120.090 120.400 -0.055 0.000 2.123 379 D HA -0.149 4.491 4.640 0.000 0.000 0.196 379 D C 1.908 178.247 176.300 0.065 0.000 0.992 379 D CA 0.875 54.868 54.000 -0.011 0.000 0.833 379 D CB -0.285 40.506 40.800 -0.014 0.000 0.954 379 D HN 0.356 nan 8.370 nan 0.000 0.455 380 Y N 1.546 121.767 120.300 -0.130 0.000 2.114 380 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 380 Y C 2.217 177.980 175.900 -0.228 0.000 1.143 380 Y CA 1.183 59.124 58.100 -0.264 0.000 1.135 380 Y CB -0.668 37.573 38.460 -0.365 0.000 0.980 380 Y HN -0.092 nan 8.280 nan 0.000 0.499 381 I N 0.132 120.431 120.570 -0.452 0.000 2.286 381 I HA -0.313 3.857 4.170 0.000 0.000 0.248 381 I C 2.467 178.373 176.117 -0.352 0.000 1.115 381 I CA 1.669 62.660 61.300 -0.514 0.000 1.392 381 I CB -0.445 37.315 38.000 -0.399 0.000 1.065 381 I HN 0.284 nan 8.210 nan 0.000 0.418 382 Q N 1.520 121.163 119.800 -0.262 0.000 2.002 382 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 382 Q C 2.015 177.932 176.000 -0.139 0.000 0.988 382 Q CA 2.181 57.869 55.803 -0.191 0.000 0.843 382 Q CB -0.481 28.175 28.738 -0.137 0.000 0.908 382 Q HN 0.419 nan 8.270 nan 0.000 0.420 383 N N -0.335 118.304 118.700 -0.101 0.000 2.094 383 N HA -0.186 4.554 4.740 0.000 0.000 0.191 383 N C 1.819 177.241 175.510 -0.145 0.000 1.023 383 N CA 1.678 54.690 53.050 -0.062 0.000 0.857 383 N CB -0.200 38.322 38.487 0.058 0.000 1.013 383 N HN 0.368 nan 8.380 nan 0.000 0.426 384 L N 1.309 122.356 121.223 -0.295 0.000 1.989 384 L HA -0.181 4.159 4.340 0.000 0.000 0.211 384 L C 2.640 179.438 176.870 -0.119 0.000 1.071 384 L CA 1.495 56.160 54.840 -0.291 0.000 0.749 384 L CB -0.649 41.143 42.059 -0.445 0.000 0.890 384 L HN 0.283 nan 8.230 nan 0.000 0.431 385 I N -2.933 117.568 120.570 -0.116 0.000 2.493 385 I HA -0.198 3.972 4.170 0.000 0.000 0.254 385 I C 1.661 177.797 176.117 0.032 0.000 1.160 385 I CA 1.325 62.622 61.300 -0.005 0.000 1.445 385 I CB -0.567 37.462 38.000 0.049 0.000 1.086 385 I HN 0.152 nan 8.210 nan 0.000 0.433 386 D N 1.532 121.929 120.400 -0.005 0.000 2.218 386 D HA -0.125 4.515 4.640 0.000 0.000 0.204 386 D C 2.180 178.511 176.300 0.052 0.000 0.976 386 D CA 1.425 55.435 54.000 0.017 0.000 0.853 386 D CB -0.187 40.614 40.800 0.002 0.000 0.939 386 D HN 0.487 nan 8.370 nan 0.000 0.481 387 M N -0.483 119.158 119.600 0.069 0.000 2.562 387 M HA -0.007 4.473 4.480 0.000 0.000 0.257 387 M C 0.378 176.765 176.300 0.146 0.000 1.099 387 M CA 0.755 56.127 55.300 0.119 0.000 1.099 387 M CB 0.401 33.099 32.600 0.164 0.000 1.427 387 M HN -0.221 nan 8.290 nan 0.000 0.489 388 T N -0.296 114.349 114.554 0.150 0.000 2.896 388 T HA 0.118 4.468 4.350 0.000 0.000 0.297 388 T C 0.180 174.996 174.700 0.194 0.000 1.108 388 T CA -0.744 61.477 62.100 0.202 0.000 1.004 388 T CB 1.796 70.833 68.868 0.282 0.000 1.159 388 T HN 0.284 nan 8.240 nan 0.000 0.499 389 D N 0.404 120.944 120.400 0.233 0.000 2.392 389 D HA -0.122 4.518 4.640 0.000 0.000 0.228 389 D C 0.509 176.921 176.300 0.187 0.000 1.003 389 D CA 0.308 54.427 54.000 0.199 0.000 0.917 389 D CB -0.477 40.430 40.800 0.179 0.000 0.890 389 D HN 0.483 nan 8.370 nan 0.000 0.532 390 Y N 1.882 122.187 120.300 0.009 0.000 2.712 390 Y HA 0.165 4.715 4.550 0.000 0.000 0.333 390 Y C -2.069 173.737 175.900 -0.156 0.000 1.225 390 Y CA -1.644 56.206 58.100 -0.416 0.000 1.499 390 Y CB 0.407 38.434 38.460 -0.723 0.000 1.288 390 Y HN -0.098 nan 8.280 nan 0.000 0.575 391 P HA 0.116 nan 4.420 nan 0.000 0.282 391 P C -1.106 176.180 177.300 -0.024 0.000 1.262 391 P CA -0.345 62.608 63.100 -0.245 0.000 0.773 391 P CB 0.812 32.315 31.700 -0.328 0.000 0.879 392 S N 3.495 119.224 115.700 0.048 0.000 2.585 392 S HA 0.635 5.105 4.470 0.000 0.000 0.273 392 S C -0.148 174.549 174.600 0.161 0.000 1.339 392 S CA -0.238 58.012 58.200 0.085 0.000 1.028 392 S CB -0.230 62.970 63.200 0.000 0.000 0.906 392 S HN 0.432 nan 8.310 nan 0.000 0.528 393 F N -1.314 118.653 119.950 0.028 0.000 2.726 393 F HA 0.648 5.175 4.527 0.000 0.000 0.324 393 F C -0.921 174.910 175.800 0.051 0.000 1.140 393 F CA -1.477 56.542 58.000 0.033 0.000 0.964 393 F CB 0.662 39.690 39.000 0.045 0.000 1.399 393 F HN 0.448 nan 8.300 nan 0.000 0.491 394 D N 1.477 121.963 120.400 0.144 0.000 2.441 394 D HA 0.304 4.944 4.640 0.000 0.000 0.221 394 D C 0.897 177.201 176.300 0.007 0.000 1.156 394 D CA 0.131 54.148 54.000 0.028 0.000 0.896 394 D CB 0.512 41.361 40.800 0.081 0.000 1.028 394 D HN 0.631 nan 8.370 nan 0.000 0.509 395 I N 4.762 125.243 120.570 -0.149 0.000 2.163 395 I HA -0.129 4.041 4.170 0.000 0.000 0.240 395 I C -0.758 175.425 176.117 0.111 0.000 1.081 395 I CA 0.584 61.864 61.300 -0.033 0.000 1.353 395 I CB -0.752 37.153 38.000 -0.157 0.000 1.054 395 I HN 0.347 nan 8.210 nan 0.000 0.407 396 P HA -0.271 nan 4.420 nan 0.000 0.216 396 P C 1.427 178.793 177.300 0.111 0.000 1.157 396 P CA 2.236 65.390 63.100 0.090 0.000 0.880 396 P CB -0.088 31.643 31.700 0.051 0.000 0.791 397 A N -1.411 121.462 122.820 0.089 0.000 1.969 397 A HA -0.158 4.162 4.320 0.000 0.000 0.218 397 A C 2.200 179.829 177.584 0.075 0.000 1.169 397 A CA 2.223 54.309 52.037 0.081 0.000 0.635 397 A CB -1.801 17.241 19.000 0.071 0.000 0.810 397 A HN 0.174 nan 8.150 nan 0.000 0.445 398 T N 1.027 115.653 114.554 0.119 0.000 2.746 398 T HA -0.144 4.206 4.350 0.000 0.000 0.267 398 T C 1.811 176.552 174.700 0.067 0.000 1.039 398 T CA 1.441 63.576 62.100 0.060 0.000 1.142 398 T CB -0.423 68.575 68.868 0.217 0.000 0.866 398 T HN 0.533 nan 8.240 nan 0.000 0.444 399 N N 1.263 120.120 118.700 0.261 0.000 2.104 399 N HA -0.089 4.651 4.740 0.000 0.000 0.190 399 N C 1.866 177.523 175.510 0.244 0.000 1.024 399 N CA 0.975 54.250 53.050 0.375 0.000 0.853 399 N CB -0.218 38.523 38.487 0.425 0.000 1.008 399 N HN 0.220 nan 8.380 nan 0.000 0.424 400 K N 0.774 121.266 120.400 0.153 0.000 2.063 400 K HA -0.010 4.310 4.320 0.000 0.000 0.208 400 K C 2.077 178.696 176.600 0.031 0.000 1.048 400 K CA 1.045 57.396 56.287 0.107 0.000 0.928 400 K CB -1.147 31.407 32.500 0.090 0.000 0.713 400 K HN 0.273 nan 8.250 nan 0.000 0.442 401 T N 1.127 115.638 114.554 -0.071 0.000 2.759 401 T HA -0.111 4.239 4.350 0.000 0.000 0.269 401 T C 1.769 176.247 174.700 -0.369 0.000 1.042 401 T CA 1.160 63.116 62.100 -0.240 0.000 1.140 401 T CB -0.323 68.303 68.868 -0.404 0.000 0.864 401 T HN 0.029 nan 8.240 nan 0.000 0.455 402 F N 0.798 120.553 119.950 -0.325 0.000 2.171 402 F HA 0.036 4.563 4.527 0.000 0.000 0.300 402 F C 2.081 177.805 175.800 -0.128 0.000 1.090 402 F CA 0.296 58.062 58.000 -0.391 0.000 1.293 402 F CB -0.823 37.513 39.000 -1.105 0.000 1.013 402 F HN 0.071 nan 8.300 nan 0.000 0.486 403 L N 0.303 121.578 121.223 0.087 0.000 1.994 403 L HA -0.186 4.154 4.340 0.000 0.000 0.208 403 L C 2.205 179.032 176.870 -0.071 0.000 1.071 403 L CA 1.851 56.737 54.840 0.077 0.000 0.745 403 L CB -0.903 41.232 42.059 0.128 0.000 0.892 403 L HN 0.125 nan 8.230 nan 0.000 0.431 404 E N -1.114 119.089 120.200 0.005 0.000 2.048 404 E HA -0.341 4.009 4.350 0.000 0.000 0.202 404 E C 1.824 178.374 176.600 -0.083 0.000 1.021 404 E CA 2.044 58.422 56.400 -0.036 0.000 0.825 404 E CB -0.628 29.147 29.700 0.126 0.000 0.756 404 E HN 0.690 nan 8.360 nan 0.000 0.454 405 W N 2.246 123.467 121.300 -0.132 0.000 2.302 405 W HA -0.299 4.361 4.660 -0.000 0.000 0.320 405 W C 2.147 178.667 176.519 0.002 0.000 1.241 405 W CA 1.848 59.191 57.345 -0.003 0.000 1.264 405 W CB -0.249 29.158 29.460 -0.089 0.000 1.154 405 W HN -0.126 nan 8.180 nan 0.000 0.483 406 K N -0.128 120.171 120.400 -0.170 0.000 2.032 406 K HA -0.277 4.043 4.320 0.000 0.000 0.218 406 K C 1.901 178.341 176.600 -0.267 0.000 1.054 406 K CA 2.590 58.658 56.287 -0.366 0.000 0.941 406 K CB -1.484 30.897 32.500 -0.199 0.000 0.720 406 K HN 0.518 nan 8.250 nan 0.000 0.449 407 H N -1.215 117.780 119.070 -0.125 0.000 2.352 407 H HA -0.092 4.464 4.556 0.000 0.000 0.299 407 H C 2.184 177.474 175.328 -0.063 0.000 1.097 407 H CA 1.664 57.651 56.048 -0.102 0.000 1.311 407 H CB -0.166 29.537 29.762 -0.099 0.000 1.377 407 H HN 0.513 nan 8.280 nan 0.000 0.504 408 H N 0.324 119.406 119.070 0.020 0.000 2.387 408 H HA -0.100 4.456 4.556 0.000 0.000 0.299 408 H C 2.095 177.389 175.328 -0.057 0.000 1.099 408 H CA 0.853 56.857 56.048 -0.074 0.000 1.315 408 H CB 0.190 29.859 29.762 -0.156 0.000 1.380 408 H HN 0.252 nan 8.280 nan 0.000 0.513 409 K N 0.662 120.996 120.400 -0.109 0.000 2.097 409 K HA -0.104 4.216 4.320 0.000 0.000 0.205 409 K C 2.118 178.614 176.600 -0.173 0.000 1.050 409 K CA 0.793 56.868 56.287 -0.354 0.000 0.938 409 K CB 0.105 32.111 32.500 -0.824 0.000 0.718 409 K HN 0.185 nan 8.250 nan 0.000 0.442 410 K N 1.069 121.471 120.400 0.003 0.000 2.031 410 K HA -0.141 4.179 4.320 0.000 0.000 0.205 410 K C 1.888 178.503 176.600 0.024 0.000 1.049 410 K CA 1.318 57.658 56.287 0.088 0.000 0.939 410 K CB 0.075 32.609 32.500 0.058 0.000 0.717 410 K HN 0.144 nan 8.250 nan 0.000 0.438 411 E N 0.361 120.583 120.200 0.036 0.000 2.048 411 E HA -0.202 4.148 4.350 0.000 0.000 0.202 411 E C 0.517 177.115 176.600 -0.003 0.000 1.021 411 E CA 1.111 57.530 56.400 0.032 0.000 0.825 411 E CB 0.004 29.758 29.700 0.091 0.000 0.756 411 E HN 0.084 nan 8.360 nan 0.000 0.454 412 N N -1.021 117.677 118.700 -0.004 0.000 2.616 412 N HA 0.014 4.754 4.740 0.000 0.000 0.281 412 N C -0.388 175.067 175.510 -0.092 0.000 1.145 412 N CA -0.192 52.824 53.050 -0.057 0.000 0.919 412 N CB 1.056 39.539 38.487 -0.007 0.000 1.509 412 N HN -0.037 nan 8.380 nan 0.000 0.537 413 I N 3.074 123.483 120.570 -0.268 0.000 2.454 413 I HA 0.006 4.176 4.170 0.000 0.000 0.254 413 I C 1.406 177.449 176.117 -0.123 0.000 1.156 413 I CA 1.375 62.456 61.300 -0.366 0.000 1.433 413 I CB 0.152 37.645 38.000 -0.845 0.000 1.082 413 I HN 0.623 nan 8.210 nan 0.000 0.432 414 M N -0.799 118.720 119.600 -0.134 0.000 2.502 414 M HA 0.138 4.618 4.480 0.000 0.000 0.243 414 M C 1.455 177.653 176.300 -0.169 0.000 1.130 414 M CA 0.957 56.188 55.300 -0.114 0.000 1.055 414 M CB -1.062 31.566 32.600 0.047 0.000 1.457 414 M HN 0.431 nan 8.290 nan 0.000 0.488 415 T N -3.216 111.259 114.554 -0.131 0.000 3.091 415 T HA 0.117 4.467 4.350 0.000 0.000 0.277 415 T C 1.191 175.810 174.700 -0.134 0.000 0.996 415 T CA -0.486 61.531 62.100 -0.139 0.000 0.897 415 T CB -0.852 67.985 68.868 -0.051 0.000 1.109 415 T HN 0.245 nan 8.240 nan 0.000 0.534 416 F N 2.353 122.229 119.950 -0.123 0.000 2.216 416 F HA 0.198 4.725 4.527 0.000 0.000 0.300 416 F C 2.005 177.719 175.800 -0.143 0.000 1.085 416 F CA 0.396 58.404 58.000 0.013 0.000 1.326 416 F CB -0.593 38.364 39.000 -0.071 0.000 1.027 416 F HN -0.004 nan 8.300 nan 0.000 0.497 417 R N 0.515 120.267 120.500 -1.247 0.000 2.328 417 R HA -0.078 4.262 4.340 0.000 0.000 0.207 417 R C 0.819 176.926 176.300 -0.321 0.000 1.056 417 R CA 0.912 56.257 56.100 -1.259 0.000 1.016 417 R CB -0.520 29.073 30.300 -1.178 0.000 0.872 417 R HN 0.376 nan 8.270 nan 0.000 0.471 418 D N -0.452 119.816 120.400 -0.221 0.000 2.340 418 D HA 0.009 4.649 4.640 0.000 0.000 0.220 418 D C 0.481 176.630 176.300 -0.252 0.000 1.039 418 D CA 0.530 54.427 54.000 -0.172 0.000 0.866 418 D CB 0.244 40.903 40.800 -0.236 0.000 0.913 418 D HN 0.325 nan 8.370 nan 0.000 0.523 419 H N -0.280 118.785 119.070 -0.009 0.000 2.497 419 H HA 0.493 5.049 4.556 0.000 0.000 0.348 419 H C 0.025 175.298 175.328 -0.090 0.000 1.335 419 H CA -0.140 55.834 56.048 -0.122 0.000 1.395 419 H CB 1.222 30.764 29.762 -0.367 0.000 1.658 419 H HN -0.213 nan 8.280 nan 0.000 0.613 420 S N -0.575 114.974 115.700 -0.251 0.000 2.569 420 S HA 0.535 5.005 4.470 0.000 0.000 0.280 420 S C -1.557 172.688 174.600 -0.590 0.000 1.111 420 S CA -0.658 57.383 58.200 -0.265 0.000 0.887 420 S CB 1.326 64.473 63.200 -0.089 0.000 1.095 420 S HN 0.449 nan 8.310 nan 0.000 0.476 421 Y N 0.481 120.808 120.300 0.045 0.000 2.615 421 Y HA 0.564 5.114 4.550 0.000 0.000 0.341 421 Y C 0.126 176.010 175.900 -0.028 0.000 1.089 421 Y CA -1.470 56.638 58.100 0.013 0.000 1.049 421 Y CB 1.180 39.618 38.460 -0.038 0.000 1.296 421 Y HN 0.615 nan 8.280 nan 0.000 0.470 422 R N 0.099 120.683 120.500 0.140 0.000 2.404 422 R HA 0.599 4.939 4.340 0.000 0.000 0.291 422 R C -0.235 176.088 176.300 0.039 0.000 1.025 422 R CA -0.718 55.423 56.100 0.068 0.000 0.991 422 R CB 1.571 31.906 30.300 0.058 0.000 1.053 422 R HN 0.603 nan 8.270 nan 0.000 0.479 423 S N 3.014 118.731 115.700 0.027 0.000 2.533 423 S HA 0.043 4.513 4.470 0.000 0.000 0.282 423 S C 1.178 175.799 174.600 0.036 0.000 1.304 423 S CA -0.831 57.386 58.200 0.027 0.000 1.063 423 S CB 0.364 63.596 63.200 0.053 0.000 0.881 423 S HN 0.617 nan 8.310 nan 0.000 0.493 424 L N 4.906 126.150 121.223 0.035 0.000 2.478 424 L HA 0.055 4.395 4.340 0.000 0.000 0.223 424 L C 1.897 178.813 176.870 0.078 0.000 1.140 424 L CA 0.998 55.881 54.840 0.071 0.000 0.842 424 L CB -1.218 40.914 42.059 0.122 0.000 0.953 424 L HN 0.716 nan 8.230 nan 0.000 0.452 425 M N -0.927 118.702 119.600 0.048 0.000 2.357 425 M HA 0.026 4.506 4.480 0.000 0.000 0.266 425 M C 2.036 178.357 176.300 0.036 0.000 1.095 425 M CA 1.507 56.828 55.300 0.035 0.000 1.156 425 M CB -1.151 31.450 32.600 0.001 0.000 1.365 425 M HN 0.369 nan 8.290 nan 0.000 0.447 426 T N -4.173 110.405 114.554 0.040 0.000 2.987 426 T HA 0.479 4.829 4.350 0.000 0.000 0.248 426 T C 1.561 176.283 174.700 0.035 0.000 0.997 426 T CA 0.986 63.108 62.100 0.036 0.000 1.013 426 T CB 0.720 69.612 68.868 0.041 0.000 1.077 426 T HN 0.428 nan 8.240 nan 0.000 0.483 427 G N 1.883 110.706 108.800 0.038 0.000 2.313 427 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 427 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 427 G C 0.481 175.401 174.900 0.033 0.000 1.023 427 G CA 0.173 45.294 45.100 0.036 0.000 0.626 427 G HN 1.273 nan 8.290 nan 0.000 0.503 428 T N 1.110 115.682 114.554 0.031 0.000 2.891 428 T HA 0.409 4.759 4.350 0.000 0.000 0.296 428 T C 0.769 175.483 174.700 0.024 0.000 1.025 428 T CA 0.191 62.307 62.100 0.026 0.000 1.149 428 T CB 0.856 69.741 68.868 0.028 0.000 1.007 428 T HN 0.293 nan 8.240 nan 0.000 0.528 429 M N 2.650 122.262 119.600 0.019 0.000 2.200 429 M HA 0.363 4.843 4.480 0.000 0.000 0.355 429 M C 0.644 176.944 176.300 0.001 0.000 1.283 429 M CA -0.558 54.751 55.300 0.015 0.000 1.124 429 M CB 0.622 33.230 32.600 0.014 0.000 1.625 429 M HN 0.988 nan 8.290 nan 0.000 0.463 430 A N 8.095 130.910 122.820 -0.007 0.000 2.409 430 A HA 0.543 4.863 4.320 0.000 0.000 0.262 430 A C -2.178 175.394 177.584 -0.020 0.000 1.113 430 A CA -1.095 50.926 52.037 -0.027 0.000 0.790 430 A CB -0.593 18.380 19.000 -0.044 0.000 1.046 430 A HN 0.505 nan 8.150 nan 0.000 0.496 431 P HA 0.132 nan 4.420 nan 0.000 0.272 431 P C -0.396 176.902 177.300 -0.004 0.000 1.240 431 P CA -0.460 62.631 63.100 -0.014 0.000 0.791 431 P CB 0.573 32.262 31.700 -0.017 0.000 0.978 432 K N 1.086 121.484 120.400 -0.003 0.000 2.355 432 K HA 0.001 4.321 4.320 0.000 0.000 0.270 432 K C 0.334 176.955 176.600 0.035 0.000 1.003 432 K CA -0.142 56.152 56.287 0.013 0.000 0.957 432 K CB 0.019 32.512 32.500 -0.011 0.000 0.939 432 K HN 0.510 nan 8.250 nan 0.000 0.482 433 H N 1.513 120.545 119.070 -0.064 0.000 2.679 433 H HA -0.003 4.553 4.556 0.000 0.000 0.369 433 H C 0.814 176.079 175.328 -0.105 0.000 1.178 433 H CA 0.455 56.400 56.048 -0.170 0.000 1.419 433 H CB 0.838 30.494 29.762 -0.176 0.000 1.458 433 H HN 0.743 nan 8.280 nan 0.000 0.605 434 H N -0.012 118.607 119.070 -0.752 0.000 2.561 434 H HA 0.152 4.708 4.556 0.000 0.000 0.278 434 H C -0.480 174.617 175.328 -0.385 0.000 1.014 434 H CA 0.663 56.399 56.048 -0.520 0.000 1.211 434 H CB -0.024 29.448 29.762 -0.484 0.000 1.365 434 H HN 0.319 nan 8.280 nan 0.000 0.594 435 T N 1.906 116.324 114.554 -0.227 0.000 2.952 435 T HA 0.361 4.711 4.350 0.000 0.000 0.305 435 T C -2.917 171.850 174.700 0.111 0.000 1.064 435 T CA -1.461 60.671 62.100 0.054 0.000 1.008 435 T CB 2.463 71.437 68.868 0.177 0.000 1.078 435 T HN -0.011 nan 8.240 nan 0.000 0.459 436 P HA 0.105 nan 4.420 nan 0.000 0.272 436 P C 0.259 177.649 177.300 0.151 0.000 1.223 436 P CA -0.524 62.640 63.100 0.108 0.000 0.784 436 P CB 0.702 32.427 31.700 0.042 0.000 0.923 437 W N 3.538 124.822 121.300 -0.026 0.000 2.280 437 W HA -0.277 4.383 4.660 0.000 0.000 0.332 437 W C 1.883 178.300 176.519 -0.170 0.000 1.300 437 W CA 1.666 58.890 57.345 -0.202 0.000 1.274 437 W CB -1.037 28.177 29.460 -0.410 0.000 1.141 437 W HN 0.349 nan 8.180 nan 0.000 0.474 438 I N 0.668 121.127 120.570 -0.185 0.000 2.567 438 I HA -0.264 3.906 4.170 0.000 0.000 0.257 438 I C 1.571 177.424 176.117 -0.440 0.000 1.184 438 I CA 2.186 63.232 61.300 -0.423 0.000 1.451 438 I CB -0.436 37.530 38.000 -0.056 0.000 1.089 438 I HN -0.001 nan 8.210 nan 0.000 0.441 439 D N 0.583 120.827 120.400 -0.260 0.000 2.392 439 D HA 0.235 4.875 4.640 0.000 0.000 0.206 439 D C 0.906 177.119 176.300 -0.145 0.000 1.046 439 D CA 0.426 54.311 54.000 -0.191 0.000 0.865 439 D CB 0.227 40.974 40.800 -0.089 0.000 0.969 439 D HN 0.322 nan 8.370 nan 0.000 0.509 440 A N 1.292 124.058 122.820 -0.090 0.000 2.539 440 A HA 0.216 4.536 4.320 0.000 0.000 0.306 440 A C 0.807 178.429 177.584 0.062 0.000 1.392 440 A CA -0.110 52.002 52.037 0.125 0.000 1.060 440 A CB 0.006 19.275 19.000 0.447 0.000 1.134 440 A HN 0.007 nan 8.150 nan 0.000 0.542 441 L N 1.120 122.353 121.223 0.016 0.000 2.408 441 L HA 0.174 4.514 4.340 0.000 0.000 0.215 441 L C 0.706 177.669 176.870 0.154 0.000 1.081 441 L CA 0.850 55.646 54.840 -0.073 0.000 0.840 441 L CB -0.095 41.863 42.059 -0.168 0.000 1.002 441 L HN 0.644 nan 8.230 nan 0.000 0.468 442 D N 0.137 120.662 120.400 0.208 0.000 2.343 442 D HA 0.006 4.646 4.640 0.000 0.000 0.255 442 D C 0.396 176.914 176.300 0.363 0.000 1.187 442 D CA 0.025 54.184 54.000 0.265 0.000 0.875 442 D CB 1.237 42.161 40.800 0.206 0.000 1.136 442 D HN 0.232 nan 8.370 nan 0.000 0.469 443 D N 0.845 121.490 120.400 0.407 0.000 2.340 443 D HA -0.068 4.572 4.640 0.000 0.000 0.220 443 D C 0.495 176.923 176.300 0.212 0.000 1.039 443 D CA -0.252 53.984 54.000 0.393 0.000 0.866 443 D CB -0.289 40.799 40.800 0.481 0.000 0.913 443 D HN 0.159 nan 8.370 nan 0.000 0.523 444 S N 0.513 116.337 115.700 0.206 0.000 2.564 444 S HA 0.085 4.555 4.470 0.000 0.000 0.278 444 S C 1.363 176.065 174.600 0.170 0.000 1.333 444 S CA -0.942 57.361 58.200 0.172 0.000 1.048 444 S CB 1.212 64.512 63.200 0.166 0.000 0.900 444 S HN 0.112 nan 8.310 nan 0.000 0.505 445 L N 2.345 123.667 121.223 0.166 0.000 2.021 445 L HA -0.161 4.179 4.340 0.000 0.000 0.215 445 L C 2.230 179.223 176.870 0.205 0.000 1.074 445 L CA 2.752 57.700 54.840 0.180 0.000 0.760 445 L CB -1.888 40.298 42.059 0.212 0.000 0.889 445 L HN 1.098 nan 8.230 nan 0.000 0.433 446 E N -0.574 119.735 120.200 0.182 0.000 2.106 446 E HA -0.163 4.187 4.350 0.000 0.000 0.192 446 E C 1.995 178.699 176.600 0.172 0.000 0.984 446 E CA 1.152 57.649 56.400 0.162 0.000 0.806 446 E CB 0.005 29.784 29.700 0.133 0.000 0.750 446 E HN 0.624 nan 8.360 nan 0.000 0.458 447 A N -0.091 122.845 122.820 0.195 0.000 2.066 447 A HA -0.136 4.184 4.320 0.000 0.000 0.218 447 A C 1.848 179.628 177.584 0.327 0.000 1.157 447 A CA 0.883 53.057 52.037 0.227 0.000 0.670 447 A CB -0.557 18.576 19.000 0.222 0.000 0.804 447 A HN 0.563 nan 8.150 nan 0.000 0.453 448 Y N -0.410 119.971 120.300 0.135 0.000 2.448 448 Y HA 0.229 4.779 4.550 0.000 0.000 0.289 448 Y C 1.483 177.447 175.900 0.107 0.000 1.114 448 Y CA 0.884 59.026 58.100 0.069 0.000 1.235 448 Y CB 0.154 38.505 38.460 -0.183 0.000 1.045 448 Y HN 0.161 nan 8.280 nan 0.000 0.554 449 L N 0.267 121.632 121.223 0.236 0.000 2.607 449 L HA 0.136 4.476 4.340 0.000 0.000 0.228 449 L C 0.971 177.905 176.870 0.107 0.000 1.123 449 L CA 0.133 55.059 54.840 0.143 0.000 0.890 449 L CB -0.276 41.877 42.059 0.157 0.000 1.103 449 L HN 0.186 nan 8.230 nan 0.000 0.468 450 S N 0.000 115.776 115.700 0.127 0.000 2.498 450 S HA 0.000 4.470 4.470 0.000 0.000 0.327 450 S CA 0.000 58.236 58.200 0.061 0.000 1.107 450 S CB 0.000 63.228 63.200 0.048 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517