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 1rdz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDQAAFDTNI VTLTRFVMEQ GRKARGTGEM TQLLNSLCTA VKAISTAVRK DATA SEQUENCE AGIAHLYGIA GSTNVTGDQV KKLDVLSNDL VINVLKSSFA TCVLVTEEDK DATA SEQUENCE NAIIVEPEKR GKYVVCFDPL DGSSNIDCLV SIGTIFGIYR KNSTDEPSEK DATA SEQUENCE DALQPGRNLV AAGYALYGSA TMLVLAMVNG VNCFMLDPAI GEFILVDRNV DATA SEQUENCE KIKKKGSIYS INEGYAKEFD PAITEYIQRK KFPPDNSAPY GAAYVGSMVA DATA SEQUENCE DVHRTLVYGG IFMYPANKKS PKGKLRLLYE CNPMAYVMEK AGGLATTGKE DATA SEQUENCE AVLDIVPTDI HQRAPIILGS PEDVTELLEI YQKHAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.705 174.700 0.009 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 D N 1.101 121.508 120.400 0.011 0.000 2.320 2 D HA 0.161 4.801 4.640 -0.000 0.000 0.228 2 D C 0.145 176.454 176.300 0.015 0.000 0.978 2 D CA 1.118 55.125 54.000 0.011 0.000 0.905 2 D CB 0.537 41.343 40.800 0.011 0.000 1.051 2 D HN 0.490 nan 8.370 nan 0.000 0.471 3 Q N -0.816 118.995 119.800 0.018 0.000 2.443 3 Q HA 0.612 4.952 4.340 -0.000 0.000 0.241 3 Q C -1.994 174.024 176.000 0.030 0.000 0.880 3 Q CA -0.518 55.300 55.803 0.025 0.000 0.974 3 Q CB 2.301 31.053 28.738 0.023 0.000 1.482 3 Q HN 0.217 nan 8.270 nan 0.000 0.448 4 A N 1.686 124.529 122.820 0.038 0.000 2.476 4 A HA 0.856 5.176 4.320 -0.000 0.000 0.280 4 A C -0.829 176.800 177.584 0.075 0.000 1.081 4 A CA 0.036 52.100 52.037 0.046 0.000 0.753 4 A CB 1.076 20.093 19.000 0.029 0.000 1.248 4 A HN 0.731 nan 8.150 nan 0.000 0.424 5 A N 1.568 124.455 122.820 0.112 0.000 2.768 5 A HA 0.751 5.071 4.320 -0.000 0.000 0.239 5 A C -0.276 177.480 177.584 0.287 0.000 1.794 5 A CA -0.344 51.827 52.037 0.224 0.000 0.853 5 A CB -0.248 18.861 19.000 0.182 0.000 1.725 5 A HN 0.891 nan 8.150 nan 0.000 0.648 6 F N 1.826 121.777 119.950 0.002 0.000 2.650 6 F HA 0.202 4.729 4.527 -0.000 0.000 0.338 6 F C -0.327 175.475 175.800 0.003 0.000 1.311 6 F CA -0.261 57.740 58.000 0.002 0.000 1.106 6 F CB -0.915 38.086 39.000 0.001 0.000 1.500 6 F HN 0.169 nan 8.300 nan 0.000 0.670 7 D N 0.923 121.389 120.400 0.110 0.000 2.619 7 D HA 0.558 5.197 4.640 -0.000 0.000 0.241 7 D C -0.395 175.922 176.300 0.028 0.000 1.087 7 D CA -0.438 53.603 54.000 0.068 0.000 0.851 7 D CB 2.244 43.078 40.800 0.056 0.000 1.474 7 D HN 0.096 nan 8.370 nan 0.000 0.478 8 T N 0.606 115.177 114.554 0.029 0.000 3.842 8 T HA 0.259 4.609 4.350 -0.000 0.000 0.336 8 T C -0.324 174.391 174.700 0.024 0.000 0.900 8 T CA -1.029 61.081 62.100 0.016 0.000 1.022 8 T CB 0.342 69.211 68.868 0.001 0.000 1.068 8 T HN 0.430 nan 8.240 nan 0.000 0.464 9 N N 2.084 120.801 118.700 0.028 0.000 2.434 9 N HA 0.593 5.333 4.740 -0.000 0.000 0.266 9 N C -0.254 175.279 175.510 0.039 0.000 1.223 9 N CA -1.044 52.026 53.050 0.034 0.000 0.972 9 N CB 1.111 39.620 38.487 0.036 0.000 1.207 9 N HN 0.581 nan 8.380 nan 0.000 0.525 10 I N 0.842 121.438 120.570 0.043 0.000 2.471 10 I HA 0.151 4.321 4.170 -0.000 0.000 0.286 10 I C -1.037 175.126 176.117 0.075 0.000 1.079 10 I CA -0.595 60.736 61.300 0.052 0.000 1.398 10 I CB 0.411 38.439 38.000 0.047 0.000 1.403 10 I HN 0.299 nan 8.210 nan 0.000 0.530 11 V N 6.529 126.502 119.914 0.097 0.000 2.378 11 V HA 0.301 4.421 4.120 -0.000 0.000 0.288 11 V C 0.285 176.496 176.094 0.196 0.000 1.016 11 V CA -0.607 61.784 62.300 0.153 0.000 0.840 11 V CB 1.566 33.499 31.823 0.184 0.000 0.994 11 V HN 0.837 nan 8.190 nan 0.000 0.431 12 T N 1.984 116.648 114.554 0.182 0.000 2.918 12 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 12 T C 0.998 175.805 174.700 0.178 0.000 1.001 12 T CA -0.550 61.659 62.100 0.181 0.000 1.041 12 T CB 1.705 70.639 68.868 0.110 0.000 1.028 12 T HN 0.289 nan 8.240 nan 0.000 0.511 13 L N 2.113 123.363 121.223 0.046 0.000 1.978 13 L HA -0.116 4.223 4.340 -0.000 0.000 0.218 13 L C 2.698 179.529 176.870 -0.064 0.000 1.075 13 L CA 2.480 57.113 54.840 -0.345 0.000 0.767 13 L CB -1.609 40.143 42.059 -0.513 0.000 0.890 13 L HN 1.004 nan 8.230 nan 0.000 0.434 14 T N -0.458 114.087 114.554 -0.015 0.000 2.649 14 T HA -0.340 4.009 4.350 -0.000 0.000 0.268 14 T C 1.952 176.679 174.700 0.045 0.000 1.036 14 T CA 2.059 64.164 62.100 0.009 0.000 1.157 14 T CB -0.440 68.437 68.868 0.015 0.000 0.861 14 T HN 0.411 nan 8.240 nan 0.000 0.445 15 R N -0.109 120.442 120.500 0.085 0.000 2.062 15 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 15 R C 2.291 178.667 176.300 0.127 0.000 1.136 15 R CA 1.371 57.527 56.100 0.093 0.000 0.948 15 R CB -0.564 29.802 30.300 0.109 0.000 0.845 15 R HN 0.409 nan 8.270 nan 0.000 0.430 16 F N 1.173 121.142 119.950 0.032 0.000 2.043 16 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 16 F C 2.018 177.822 175.800 0.006 0.000 1.121 16 F CA 2.062 60.097 58.000 0.058 0.000 1.199 16 F CB -0.625 38.467 39.000 0.153 0.000 0.968 16 F HN -0.152 nan 8.300 nan 0.000 0.478 17 V N 0.627 120.633 119.914 0.153 0.000 2.282 17 V HA -0.390 3.730 4.120 -0.000 0.000 0.249 17 V C 2.378 178.412 176.094 -0.099 0.000 1.057 17 V CA 2.423 64.720 62.300 -0.006 0.000 1.032 17 V CB -0.774 31.055 31.823 0.010 0.000 0.645 17 V HN 0.573 nan 8.190 nan 0.000 0.447 18 M N -0.211 119.355 119.600 -0.056 0.000 2.117 18 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 18 M C 2.054 178.304 176.300 -0.085 0.000 1.065 18 M CA 1.731 56.996 55.300 -0.058 0.000 1.114 18 M CB -0.502 32.081 32.600 -0.028 0.000 1.361 18 M HN 0.287 nan 8.290 nan 0.000 0.408 19 E N 0.071 120.206 120.200 -0.108 0.000 2.038 19 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 19 E C 2.023 178.525 176.600 -0.164 0.000 1.000 19 E CA 1.390 57.717 56.400 -0.122 0.000 0.803 19 E CB -0.691 28.930 29.700 -0.133 0.000 0.750 19 E HN 0.613 nan 8.360 nan 0.000 0.448 20 Q N -0.220 119.415 119.800 -0.276 0.000 2.234 20 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 20 Q C 2.171 178.088 176.000 -0.138 0.000 0.980 20 Q CA 1.372 57.024 55.803 -0.253 0.000 0.869 20 Q CB -0.587 27.923 28.738 -0.380 0.000 0.912 20 Q HN 0.394 nan 8.270 nan 0.000 0.436 21 G N 0.558 109.290 108.800 -0.113 0.000 2.403 21 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 21 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 21 G C 1.588 176.459 174.900 -0.049 0.000 1.154 21 G CA 0.247 45.307 45.100 -0.067 0.000 0.784 21 G HN 0.271 nan 8.290 nan 0.000 0.538 22 R N 0.444 120.912 120.500 -0.054 0.000 2.092 22 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 22 R C 2.571 178.849 176.300 -0.037 0.000 1.119 22 R CA 1.167 57.244 56.100 -0.039 0.000 0.970 22 R CB -0.158 30.120 30.300 -0.038 0.000 0.864 22 R HN 0.266 nan 8.270 nan 0.000 0.440 23 K N 0.338 120.707 120.400 -0.051 0.000 2.097 23 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 23 K C 1.863 178.446 176.600 -0.029 0.000 1.049 23 K CA 1.431 57.693 56.287 -0.043 0.000 0.933 23 K CB -0.052 32.413 32.500 -0.059 0.000 0.717 23 K HN 0.136 nan 8.250 nan 0.000 0.442 24 A N 0.975 123.777 122.820 -0.030 0.000 2.238 24 A HA 0.028 4.348 4.320 -0.000 0.000 0.208 24 A C 0.182 177.764 177.584 -0.003 0.000 1.177 24 A CA -0.026 52.003 52.037 -0.012 0.000 0.804 24 A CB -0.265 18.729 19.000 -0.010 0.000 0.823 24 A HN 0.291 nan 8.150 nan 0.000 0.482 25 R N -0.923 119.572 120.500 -0.008 0.000 3.322 25 R HA -0.179 4.161 4.340 -0.000 0.000 0.253 25 R C 0.675 176.979 176.300 0.006 0.000 0.987 25 R CA 0.251 56.350 56.100 -0.002 0.000 0.666 25 R CB -2.114 28.186 30.300 -0.000 0.000 1.072 25 R HN 0.630 nan 8.270 nan 0.000 0.447 26 G N -0.652 108.152 108.800 0.006 0.000 2.562 26 G HA2 0.251 4.211 3.960 -0.000 0.000 0.275 26 G HA3 0.251 4.211 3.960 -0.000 0.000 0.275 26 G C 1.096 176.007 174.900 0.019 0.000 1.196 26 G CA 0.045 45.157 45.100 0.021 0.000 0.908 26 G HN 0.275 nan 8.290 nan 0.000 0.524 27 T N -2.998 111.576 114.554 0.033 0.000 3.113 27 T HA 0.302 4.652 4.350 -0.000 0.000 0.256 27 T C 1.725 176.438 174.700 0.021 0.000 1.131 27 T CA 1.107 63.223 62.100 0.026 0.000 1.074 27 T CB -0.088 68.802 68.868 0.036 0.000 0.944 27 T HN 2.130 nan 8.240 nan 0.000 0.516 28 G N 1.054 109.867 108.800 0.021 0.000 2.159 28 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.227 28 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.227 28 G C 0.464 175.373 174.900 0.015 0.000 0.986 28 G CA 0.554 45.657 45.100 0.006 0.000 0.651 28 G HN 0.628 nan 8.290 nan 0.000 0.523 29 E N -0.491 119.740 120.200 0.052 0.000 2.112 29 E HA 0.163 4.513 4.350 -0.000 0.000 0.190 29 E C 2.386 178.986 176.600 -0.001 0.000 0.979 29 E CA 1.007 57.457 56.400 0.083 0.000 0.814 29 E CB -0.133 29.676 29.700 0.182 0.000 0.762 29 E HN 0.576 nan 8.360 nan 0.000 0.460 30 M N 0.152 119.709 119.600 -0.071 0.000 2.175 30 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 30 M C 1.950 178.126 176.300 -0.207 0.000 1.063 30 M CA 1.491 56.597 55.300 -0.323 0.000 1.119 30 M CB 0.053 32.450 32.600 -0.337 0.000 1.377 30 M HN 0.115 nan 8.290 nan 0.000 0.415 31 T N 0.362 114.849 114.554 -0.112 0.000 2.720 31 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 31 T C 1.749 176.398 174.700 -0.085 0.000 1.037 31 T CA 1.145 63.191 62.100 -0.090 0.000 1.144 31 T CB -0.194 68.639 68.868 -0.058 0.000 0.864 31 T HN 0.424 nan 8.240 nan 0.000 0.444 32 Q N 0.317 120.082 119.800 -0.059 0.000 2.170 32 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 32 Q C 2.372 178.328 176.000 -0.074 0.000 0.976 32 Q CA 0.867 56.647 55.803 -0.039 0.000 0.858 32 Q CB -0.596 28.148 28.738 0.012 0.000 0.907 32 Q HN 0.393 nan 8.270 nan 0.000 0.433 33 L N 0.322 121.474 121.223 -0.119 0.000 2.027 33 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 33 L C 2.120 178.864 176.870 -0.211 0.000 1.074 33 L CA 1.471 56.210 54.840 -0.169 0.000 0.745 33 L CB -0.701 41.206 42.059 -0.253 0.000 0.898 33 L HN 0.131 nan 8.230 nan 0.000 0.433 34 L N -0.366 120.729 121.223 -0.214 0.000 2.046 34 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 34 L C 2.374 179.121 176.870 -0.204 0.000 1.077 34 L CA 1.213 55.916 54.840 -0.230 0.000 0.747 34 L CB -0.862 41.091 42.059 -0.177 0.000 0.896 34 L HN 0.371 nan 8.230 nan 0.000 0.432 35 N N -0.269 118.345 118.700 -0.142 0.000 2.104 35 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 35 N C 2.018 177.464 175.510 -0.106 0.000 1.024 35 N CA 1.613 54.601 53.050 -0.103 0.000 0.853 35 N CB -0.255 38.192 38.487 -0.066 0.000 1.008 35 N HN 0.175 nan 8.380 nan 0.000 0.424 36 S N 0.638 116.265 115.700 -0.122 0.000 2.406 36 S HA 0.089 4.559 4.470 -0.000 0.000 0.228 36 S C 2.076 176.571 174.600 -0.175 0.000 1.020 36 S CA 0.340 58.465 58.200 -0.125 0.000 0.965 36 S CB 0.010 63.141 63.200 -0.116 0.000 0.798 36 S HN 0.227 nan 8.310 nan 0.000 0.488 37 L N 0.616 121.685 121.223 -0.256 0.000 2.072 37 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 37 L C 2.764 179.488 176.870 -0.243 0.000 1.079 37 L CA 0.928 55.556 54.840 -0.354 0.000 0.752 37 L CB -0.575 41.110 42.059 -0.624 0.000 0.906 37 L HN 0.495 nan 8.230 nan 0.000 0.436 38 C N -0.123 119.060 119.300 -0.195 0.000 2.386 38 C HA -0.251 4.208 4.460 -0.000 0.000 0.279 38 C C 2.903 177.923 174.990 0.050 0.000 1.208 38 C CA 1.991 60.980 59.018 -0.049 0.000 1.747 38 C CB -0.855 26.863 27.740 -0.037 0.000 2.046 38 C HN 0.540 nan 8.230 nan 0.000 0.453 39 T N 1.037 115.588 114.554 -0.004 0.000 2.721 39 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 39 T C 2.048 176.741 174.700 -0.011 0.000 1.038 39 T CA 2.169 64.266 62.100 -0.005 0.000 1.145 39 T CB -0.673 68.176 68.868 -0.031 0.000 0.858 39 T HN 0.802 nan 8.240 nan 0.000 0.459 40 A N 0.619 123.410 122.820 -0.047 0.000 1.898 40 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 40 A C 2.589 180.181 177.584 0.013 0.000 1.181 40 A CA 1.300 53.303 52.037 -0.056 0.000 0.620 40 A CB -0.904 18.016 19.000 -0.132 0.000 0.819 40 A HN 0.372 nan 8.150 nan 0.000 0.442 41 V N 0.227 120.182 119.914 0.068 0.000 2.427 41 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 41 V C 2.432 178.664 176.094 0.230 0.000 1.051 41 V CA 2.268 64.699 62.300 0.218 0.000 1.048 41 V CB -0.598 31.384 31.823 0.265 0.000 0.666 41 V HN 0.538 nan 8.190 nan 0.000 0.456 42 K N 0.131 120.623 120.400 0.155 0.000 2.097 42 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 42 K C 2.258 178.855 176.600 -0.004 0.000 1.050 42 K CA 1.408 57.723 56.287 0.047 0.000 0.938 42 K CB -0.320 32.171 32.500 -0.015 0.000 0.718 42 K HN 0.479 nan 8.250 nan 0.000 0.442 43 A N 1.335 124.150 122.820 -0.008 0.000 1.929 43 A HA -0.073 4.246 4.320 -0.000 0.000 0.216 43 A C 2.071 179.617 177.584 -0.063 0.000 1.176 43 A CA 0.977 52.992 52.037 -0.037 0.000 0.628 43 A CB -0.422 18.558 19.000 -0.034 0.000 0.816 43 A HN 0.134 nan 8.150 nan 0.000 0.444 44 I N -1.036 119.496 120.570 -0.063 0.000 2.202 44 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 44 I C 2.787 178.707 176.117 -0.327 0.000 1.091 44 I CA 1.314 62.525 61.300 -0.149 0.000 1.368 44 I CB -0.407 37.548 38.000 -0.076 0.000 1.058 44 I HN 0.363 nan 8.210 nan 0.000 0.410 45 S N 0.472 115.987 115.700 -0.310 0.000 2.369 45 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 45 S C 2.109 176.585 174.600 -0.206 0.000 1.043 45 S CA 2.596 60.601 58.200 -0.326 0.000 1.074 45 S CB -0.431 62.760 63.200 -0.016 0.000 0.962 45 S HN 0.459 nan 8.310 nan 0.000 0.433 46 T N 1.899 116.380 114.554 -0.122 0.000 2.720 46 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 46 T C 1.997 176.647 174.700 -0.084 0.000 1.037 46 T CA 1.482 63.532 62.100 -0.083 0.000 1.144 46 T CB -0.695 68.136 68.868 -0.061 0.000 0.864 46 T HN 0.539 nan 8.240 nan 0.000 0.444 47 A N 0.546 123.305 122.820 -0.102 0.000 2.015 47 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 47 A C 2.556 180.085 177.584 -0.091 0.000 1.163 47 A CA 0.882 52.871 52.037 -0.080 0.000 0.646 47 A CB -0.763 18.192 19.000 -0.076 0.000 0.806 47 A HN 0.360 nan 8.150 nan 0.000 0.448 48 V N -0.258 119.558 119.914 -0.163 0.000 2.323 48 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 48 V C 2.495 178.544 176.094 -0.076 0.000 1.041 48 V CA 2.034 64.242 62.300 -0.153 0.000 1.025 48 V CB -0.636 30.994 31.823 -0.321 0.000 0.656 48 V HN 0.443 nan 8.190 nan 0.000 0.451 49 R N 0.255 120.711 120.500 -0.073 0.000 2.341 49 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 49 R C 0.876 177.165 176.300 -0.018 0.000 1.082 49 R CA 0.259 56.340 56.100 -0.032 0.000 1.017 49 R CB -0.318 29.964 30.300 -0.029 0.000 0.860 49 R HN 0.291 nan 8.270 nan 0.000 0.473 50 K N -2.280 118.110 120.400 -0.016 0.000 3.379 50 K HA -0.151 4.169 4.320 -0.000 0.000 0.300 50 K C -0.512 176.097 176.600 0.015 0.000 1.302 50 K CA 0.921 57.212 56.287 0.007 0.000 0.877 50 K CB -2.540 29.967 32.500 0.012 0.000 1.343 50 K HN 0.328 nan 8.250 nan 0.000 0.488 51 A N 0.358 123.181 122.820 0.005 0.000 2.524 51 A HA 0.456 4.776 4.320 -0.000 0.000 0.250 51 A C 1.566 179.177 177.584 0.045 0.000 1.078 51 A CA 1.348 53.395 52.037 0.016 0.000 0.761 51 A CB -0.038 18.962 19.000 -0.000 0.000 1.012 51 A HN 1.224 nan 8.150 nan 0.000 0.500 52 G N 1.865 110.715 108.800 0.083 0.000 2.157 52 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.248 52 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.248 52 G C 0.763 175.779 174.900 0.193 0.000 0.979 52 G CA 0.513 45.720 45.100 0.178 0.000 0.650 52 G HN 1.141 nan 8.290 nan 0.000 0.529 53 I N 1.419 122.065 120.570 0.127 0.000 2.335 53 I HA 0.095 4.265 4.170 -0.000 0.000 0.251 53 I C 2.859 179.104 176.117 0.214 0.000 1.129 53 I CA 2.309 63.712 61.300 0.171 0.000 1.402 53 I CB -0.581 37.497 38.000 0.130 0.000 1.069 53 I HN 0.565 nan 8.210 nan 0.000 0.424 54 A N -0.076 122.800 122.820 0.094 0.000 1.903 54 A HA -0.311 4.008 4.320 -0.000 0.000 0.219 54 A C 2.291 179.892 177.584 0.028 0.000 1.191 54 A CA 2.194 54.241 52.037 0.017 0.000 0.638 54 A CB -1.188 17.743 19.000 -0.114 0.000 0.823 54 A HN 0.615 nan 8.150 nan 0.000 0.451 55 H N -0.769 118.347 119.070 0.078 0.000 2.319 55 H HA -0.129 4.426 4.556 -0.000 0.000 0.297 55 H C 2.181 177.539 175.328 0.050 0.000 1.097 55 H CA 1.869 57.948 56.048 0.052 0.000 1.285 55 H CB -0.445 29.334 29.762 0.028 0.000 1.368 55 H HN 0.438 nan 8.280 nan 0.000 0.495 56 L N 0.072 121.403 121.223 0.180 0.000 2.042 56 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 56 L C 1.581 178.405 176.870 -0.077 0.000 1.076 56 L CA 1.221 56.078 54.840 0.030 0.000 0.749 56 L CB -0.364 41.691 42.059 -0.007 0.000 0.893 56 L HN 0.220 nan 8.230 nan 0.000 0.432 57 Y N 0.054 120.363 120.300 0.015 0.000 2.471 57 Y HA 0.184 4.734 4.550 -0.000 0.000 0.321 57 Y C 1.594 177.490 175.900 -0.007 0.000 1.195 57 Y CA 0.435 58.535 58.100 0.001 0.000 1.272 57 Y CB -0.507 37.950 38.460 -0.007 0.000 1.097 57 Y HN 0.254 nan 8.280 nan 0.000 0.507 58 G N 0.274 109.117 108.800 0.072 0.000 2.143 58 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.248 58 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.248 58 G C 1.217 176.132 174.900 0.026 0.000 0.991 58 G CA 0.516 45.642 45.100 0.043 0.000 0.689 58 G HN 0.584 nan 8.290 nan 0.000 0.522 59 I N -0.049 120.521 120.570 0.000 0.000 2.264 59 I HA 0.005 4.175 4.170 -0.000 0.000 0.248 59 I C 2.330 178.418 176.117 -0.048 0.000 1.111 59 I CA 2.224 63.492 61.300 -0.055 0.000 1.382 59 I CB 0.002 37.912 38.000 -0.149 0.000 1.060 59 I HN 0.443 nan 8.210 nan 0.000 0.418 60 A N 0.409 123.216 122.820 -0.020 0.000 2.545 60 A HA 0.503 4.822 4.320 -0.000 0.000 0.277 60 A C 0.793 178.399 177.584 0.038 0.000 1.301 60 A CA 0.304 52.357 52.037 0.026 0.000 0.935 60 A CB -0.537 18.524 19.000 0.101 0.000 1.093 60 A HN 0.622 nan 8.150 nan 0.000 0.519 61 G N -0.190 108.626 108.800 0.026 0.000 3.396 61 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.682 61 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.682 61 G C -0.132 174.784 174.900 0.026 0.000 0.924 61 G CA -0.098 45.015 45.100 0.022 0.000 0.770 61 G HN 0.621 nan 8.290 nan 0.000 0.484 62 S N 2.528 118.237 115.700 0.016 0.000 3.517 62 S HA 0.310 4.780 4.470 -0.000 0.000 0.284 62 S C 2.140 176.742 174.600 0.005 0.000 1.260 62 S CA 0.378 58.583 58.200 0.008 0.000 0.975 62 S CB 0.269 63.464 63.200 -0.008 0.000 1.540 62 S HN 1.341 nan 8.310 nan 0.000 0.506 63 T N 0.188 114.747 114.554 0.009 0.000 2.597 63 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 63 T C 0.865 175.565 174.700 0.001 0.000 1.053 63 T CA 1.355 63.459 62.100 0.006 0.000 1.165 63 T CB -0.192 68.681 68.868 0.008 0.000 0.863 63 T HN 0.620 nan 8.240 nan 0.000 0.427 64 N N 0.556 119.254 118.700 -0.002 0.000 3.054 64 N HA 0.143 4.883 4.740 -0.000 0.000 0.182 64 N C -0.801 174.704 175.510 -0.008 0.000 1.267 64 N CA -0.103 52.944 53.050 -0.005 0.000 1.495 64 N CB 0.990 39.475 38.487 -0.004 0.000 1.612 64 N HN 0.408 nan 8.380 nan 0.000 0.625 65 V N -0.952 118.955 119.914 -0.011 0.000 2.973 65 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 65 V C 0.966 177.049 176.094 -0.019 0.000 1.066 65 V CA -0.185 62.106 62.300 -0.015 0.000 1.021 65 V CB 1.243 33.055 31.823 -0.019 0.000 1.076 65 V HN 0.170 nan 8.190 nan 0.000 0.462 66 T N 2.891 117.434 114.554 -0.019 0.000 4.309 66 T HA 0.546 4.896 4.350 -0.000 0.000 0.242 66 T C 0.760 175.444 174.700 -0.026 0.000 1.142 66 T CA 0.794 62.883 62.100 -0.019 0.000 1.042 66 T CB -1.134 67.724 68.868 -0.015 0.000 1.366 66 T HN 1.811 nan 8.240 nan 0.000 0.942 67 G N 2.114 110.895 108.800 -0.033 0.000 2.553 67 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 67 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 67 G C 0.492 175.352 174.900 -0.068 0.000 1.277 67 G CA 0.096 45.168 45.100 -0.046 0.000 0.910 67 G HN 0.439 nan 8.290 nan 0.000 0.576 68 D N 0.227 120.577 120.400 -0.083 0.000 2.305 68 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 68 D C 1.609 177.864 176.300 -0.075 0.000 0.974 68 D CA 0.789 54.719 54.000 -0.117 0.000 0.871 68 D CB 0.164 40.880 40.800 -0.139 0.000 0.947 68 D HN 0.431 nan 8.370 nan 0.000 0.516 69 Q N 0.946 120.716 119.800 -0.049 0.000 3.004 69 Q HA 0.115 4.455 4.340 -0.000 0.000 0.256 69 Q C 0.461 176.445 176.000 -0.027 0.000 1.387 69 Q CA -0.280 55.505 55.803 -0.031 0.000 0.962 69 Q CB 0.416 29.141 28.738 -0.021 0.000 1.676 69 Q HN 0.011 nan 8.270 nan 0.000 0.568 70 V N 1.621 121.518 119.914 -0.029 0.000 2.840 70 V HA 0.153 4.273 4.120 -0.000 0.000 0.234 70 V C -0.093 175.991 176.094 -0.016 0.000 1.159 70 V CA 0.538 62.824 62.300 -0.023 0.000 1.194 70 V CB 0.376 32.182 31.823 -0.028 0.000 0.971 70 V HN 0.323 nan 8.190 nan 0.000 0.494 71 K N 1.440 121.831 120.400 -0.014 0.000 2.521 71 K HA 0.386 4.706 4.320 -0.000 0.000 0.248 71 K C -0.575 176.023 176.600 -0.002 0.000 0.978 71 K CA -0.074 56.208 56.287 -0.008 0.000 0.947 71 K CB 1.631 34.126 32.500 -0.008 0.000 1.165 71 K HN 0.107 nan 8.250 nan 0.000 0.445 72 K N 4.286 124.687 120.400 0.001 0.000 2.312 72 K HA 0.189 4.509 4.320 -0.000 0.000 0.287 72 K C 0.802 177.408 176.600 0.010 0.000 1.062 72 K CA -0.245 56.046 56.287 0.007 0.000 0.934 72 K CB 0.515 33.020 32.500 0.008 0.000 1.027 72 K HN 0.543 nan 8.250 nan 0.000 0.478 73 L N 2.875 124.105 121.223 0.013 0.000 2.021 73 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 73 L C 1.969 178.852 176.870 0.023 0.000 1.074 73 L CA 1.807 56.654 54.840 0.011 0.000 0.760 73 L CB -0.653 41.411 42.059 0.009 0.000 0.889 73 L HN 0.826 nan 8.230 nan 0.000 0.433 74 D N -0.333 120.086 120.400 0.032 0.000 2.178 74 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 74 D C 1.991 178.317 176.300 0.043 0.000 0.980 74 D CA 1.144 55.171 54.000 0.045 0.000 0.842 74 D CB -0.555 40.270 40.800 0.042 0.000 0.948 74 D HN 0.223 nan 8.370 nan 0.000 0.472 75 V N 0.357 120.288 119.914 0.029 0.000 2.535 75 V HA -0.102 4.017 4.120 -0.000 0.000 0.246 75 V C 2.480 178.589 176.094 0.024 0.000 1.045 75 V CA 0.873 63.189 62.300 0.026 0.000 1.058 75 V CB -0.424 31.408 31.823 0.015 0.000 0.689 75 V HN 0.151 nan 8.190 nan 0.000 0.461 76 L N 0.453 121.685 121.223 0.016 0.000 1.994 76 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 76 L C 2.521 179.398 176.870 0.012 0.000 1.071 76 L CA 2.269 57.112 54.840 0.006 0.000 0.745 76 L CB -0.920 41.136 42.059 -0.005 0.000 0.892 76 L HN 0.286 nan 8.230 nan 0.000 0.431 77 S N 0.080 115.793 115.700 0.023 0.000 2.365 77 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 77 S C 1.838 176.477 174.600 0.064 0.000 1.039 77 S CA 1.598 59.822 58.200 0.040 0.000 1.033 77 S CB -0.740 62.502 63.200 0.070 0.000 0.887 77 S HN 0.607 nan 8.310 nan 0.000 0.447 78 N N 1.495 120.250 118.700 0.093 0.000 2.043 78 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 78 N C 1.200 176.767 175.510 0.095 0.000 1.037 78 N CA 1.640 54.779 53.050 0.149 0.000 0.851 78 N CB -0.493 38.063 38.487 0.115 0.000 1.027 78 N HN 0.192 nan 8.380 nan 0.000 0.422 79 D N 0.175 120.603 120.400 0.047 0.000 2.106 79 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 79 D C 2.123 178.417 176.300 -0.011 0.000 0.997 79 D CA 0.807 54.818 54.000 0.018 0.000 0.834 79 D CB -0.539 40.265 40.800 0.007 0.000 0.956 79 D HN 0.270 nan 8.370 nan 0.000 0.448 80 L N 0.219 121.428 121.223 -0.022 0.000 1.990 80 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 80 L C 2.598 179.411 176.870 -0.095 0.000 1.072 80 L CA 0.911 55.721 54.840 -0.050 0.000 0.755 80 L CB -0.457 41.576 42.059 -0.043 0.000 0.889 80 L HN -0.021 nan 8.230 nan 0.000 0.432 81 V N 0.056 119.886 119.914 -0.140 0.000 2.255 81 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 81 V C 2.290 178.204 176.094 -0.299 0.000 1.051 81 V CA 2.077 64.189 62.300 -0.314 0.000 1.018 81 V CB -0.393 31.065 31.823 -0.607 0.000 0.641 81 V HN 0.323 nan 8.190 nan 0.000 0.445 82 I N 0.243 120.720 120.570 -0.154 0.000 2.163 82 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 82 I C 2.410 178.486 176.117 -0.069 0.000 1.085 82 I CA 1.764 63.038 61.300 -0.043 0.000 1.347 82 I CB -0.523 37.518 38.000 0.068 0.000 1.044 82 I HN 0.411 nan 8.210 nan 0.000 0.408 83 N N 0.506 119.166 118.700 -0.067 0.000 2.171 83 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 83 N C 1.952 177.409 175.510 -0.089 0.000 1.021 83 N CA 1.781 54.790 53.050 -0.069 0.000 0.854 83 N CB -0.005 38.453 38.487 -0.048 0.000 0.994 83 N HN 0.335 nan 8.380 nan 0.000 0.426 84 V N -0.636 119.218 119.914 -0.099 0.000 2.970 84 V HA -0.026 4.094 4.120 -0.000 0.000 0.260 84 V C 2.084 178.104 176.094 -0.122 0.000 1.100 84 V CA 0.980 63.220 62.300 -0.099 0.000 1.122 84 V CB -0.634 31.130 31.823 -0.099 0.000 0.721 84 V HN 0.160 nan 8.190 nan 0.000 0.483 85 L N -0.271 120.864 121.223 -0.147 0.000 2.049 85 L HA -0.027 4.313 4.340 -0.000 0.000 0.203 85 L C 2.888 179.678 176.870 -0.133 0.000 1.074 85 L CA 1.842 56.595 54.840 -0.145 0.000 0.749 85 L CB -0.517 41.446 42.059 -0.160 0.000 0.907 85 L HN 0.264 nan 8.230 nan 0.000 0.439 86 K N 0.073 120.390 120.400 -0.138 0.000 2.152 86 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 86 K C 2.042 178.433 176.600 -0.350 0.000 1.048 86 K CA 1.733 57.901 56.287 -0.198 0.000 0.933 86 K CB -0.206 32.198 32.500 -0.160 0.000 0.721 86 K HN 0.331 nan 8.250 nan 0.000 0.447 87 S N 0.506 116.054 115.700 -0.253 0.000 2.555 87 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 87 S C 1.823 176.366 174.600 -0.094 0.000 0.978 87 S CA 1.076 59.134 58.200 -0.237 0.000 0.934 87 S CB -0.167 62.994 63.200 -0.066 0.000 0.766 87 S HN 0.287 nan 8.310 nan 0.000 0.533 88 S N 0.403 116.047 115.700 -0.093 0.000 2.470 88 S HA 0.166 4.636 4.470 -0.000 0.000 0.225 88 S C 0.644 175.378 174.600 0.224 0.000 1.006 88 S CA 0.081 58.318 58.200 0.062 0.000 0.934 88 S CB -1.140 62.053 63.200 -0.012 0.000 0.778 88 S HN 0.568 nan 8.310 nan 0.000 0.517 89 F N 0.081 120.032 119.950 0.002 0.000 3.043 89 F HA -0.223 4.304 4.527 -0.000 0.000 0.290 89 F C 1.019 176.842 175.800 0.038 0.000 0.844 89 F CA 0.395 58.405 58.000 0.017 0.000 1.184 89 F CB -1.643 37.363 39.000 0.010 0.000 1.246 89 F HN 0.438 nan 8.300 nan 0.000 0.536 90 A N -0.738 122.153 122.820 0.118 0.000 2.609 90 A HA 0.577 4.897 4.320 -0.000 0.000 0.286 90 A C 0.627 178.319 177.584 0.180 0.000 1.138 90 A CA 0.616 52.753 52.037 0.167 0.000 0.960 90 A CB 0.220 19.296 19.000 0.126 0.000 1.208 90 A HN 0.389 nan 8.150 nan 0.000 0.541 91 T N -3.603 111.006 114.554 0.092 0.000 2.900 91 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 91 T C 0.518 175.250 174.700 0.053 0.000 1.044 91 T CA 0.001 62.157 62.100 0.094 0.000 0.995 91 T CB 1.181 70.081 68.868 0.054 0.000 1.072 91 T HN 0.679 nan 8.240 nan 0.000 0.473 92 C N 0.672 120.006 119.300 0.058 0.000 3.123 92 C HA 0.679 5.139 4.460 -0.000 0.000 0.399 92 C C 0.163 175.172 174.990 0.032 0.000 1.320 92 C CA -0.385 58.651 59.018 0.031 0.000 1.949 92 C CB -0.613 27.138 27.740 0.018 0.000 2.692 92 C HN 0.679 nan 8.230 nan 0.000 0.623 93 V N 1.988 121.934 119.914 0.053 0.000 2.760 93 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 93 V C -0.987 175.163 176.094 0.094 0.000 1.077 93 V CA -0.209 62.123 62.300 0.053 0.000 0.910 93 V CB 1.971 33.815 31.823 0.034 0.000 1.008 93 V HN 0.399 nan 8.190 nan 0.000 0.424 94 L N 4.791 126.071 121.223 0.096 0.000 2.381 94 L HA 0.696 5.036 4.340 -0.000 0.000 0.274 94 L C -0.983 175.930 176.870 0.072 0.000 0.988 94 L CA -0.805 54.133 54.840 0.163 0.000 0.824 94 L CB 2.255 44.449 42.059 0.225 0.000 1.263 94 L HN 0.336 nan 8.230 nan 0.000 0.410 95 V N 1.812 121.733 119.914 0.013 0.000 2.409 95 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 95 V C -0.009 175.803 176.094 -0.470 0.000 1.020 95 V CA -0.307 61.916 62.300 -0.128 0.000 0.848 95 V CB 2.007 33.806 31.823 -0.040 0.000 0.990 95 V HN 0.800 nan 8.190 nan 0.000 0.430 96 T N 2.408 116.658 114.554 -0.507 0.000 2.887 96 T HA 0.278 4.627 4.350 -0.000 0.000 0.288 96 T C 0.830 175.175 174.700 -0.592 0.000 1.021 96 T CA -0.393 61.187 62.100 -0.868 0.000 1.000 96 T CB 1.839 70.132 68.868 -0.958 0.000 1.034 96 T HN 0.850 nan 8.240 nan 0.000 0.467 97 E N 1.825 121.479 120.200 -0.911 0.000 2.153 97 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 97 E C 0.978 177.412 176.600 -0.276 0.000 0.988 97 E CA 1.190 57.176 56.400 -0.689 0.000 0.811 97 E CB 0.199 29.524 29.700 -0.624 0.000 0.746 97 E HN 0.656 nan 8.360 nan 0.000 0.466 98 E N 0.809 120.875 120.200 -0.223 0.000 2.482 98 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 98 E C -0.400 176.145 176.600 -0.092 0.000 1.047 98 E CA 0.494 56.824 56.400 -0.116 0.000 0.869 98 E CB -0.023 29.644 29.700 -0.055 0.000 0.836 98 E HN 0.270 nan 8.360 nan 0.000 0.520 99 D N 0.289 120.639 120.400 -0.082 0.000 2.391 99 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 99 D C 0.812 177.156 176.300 0.075 0.000 1.069 99 D CA -0.376 53.615 54.000 -0.014 0.000 0.831 99 D CB 1.978 42.776 40.800 -0.005 0.000 1.204 99 D HN -0.263 nan 8.370 nan 0.000 0.503 100 K N 1.851 122.276 120.400 0.040 0.000 2.103 100 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 100 K C -0.174 176.558 176.600 0.219 0.000 1.048 100 K CA 1.069 57.415 56.287 0.098 0.000 0.930 100 K CB 0.110 32.629 32.500 0.031 0.000 0.716 100 K HN 0.406 nan 8.250 nan 0.000 0.444 101 N N -1.202 117.568 118.700 0.117 0.000 2.471 101 N HA 0.330 5.070 4.740 -0.000 0.000 0.288 101 N C -1.388 174.144 175.510 0.037 0.000 1.220 101 N CA -0.634 52.458 53.050 0.070 0.000 0.893 101 N CB 1.660 40.169 38.487 0.037 0.000 1.256 101 N HN 0.125 nan 8.380 nan 0.000 0.534 102 A N 0.636 123.457 122.820 0.002 0.000 2.340 102 A HA 0.446 4.766 4.320 -0.000 0.000 0.268 102 A C -0.357 177.230 177.584 0.006 0.000 1.100 102 A CA -0.208 51.822 52.037 -0.012 0.000 0.803 102 A CB -0.150 18.836 19.000 -0.024 0.000 1.043 102 A HN 0.598 nan 8.150 nan 0.000 0.488 103 I N 2.240 122.820 120.570 0.016 0.000 2.312 103 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 103 I C -0.834 175.297 176.117 0.025 0.000 1.008 103 I CA -0.096 61.220 61.300 0.025 0.000 1.226 103 I CB 1.089 39.116 38.000 0.044 0.000 1.371 103 I HN 0.420 nan 8.210 nan 0.000 0.468 104 I N 7.483 128.062 120.570 0.014 0.000 2.304 104 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 104 I C 0.111 176.231 176.117 0.005 0.000 1.018 104 I CA -0.316 60.990 61.300 0.010 0.000 1.260 104 I CB 1.083 39.086 38.000 0.005 0.000 1.390 104 I HN 0.181 nan 8.210 nan 0.000 0.475 105 V N 6.239 126.155 119.914 0.003 0.000 2.637 105 V HA 0.029 4.149 4.120 -0.000 0.000 0.296 105 V C 0.465 176.550 176.094 -0.014 0.000 1.046 105 V CA -0.673 61.618 62.300 -0.014 0.000 1.066 105 V CB 0.190 31.997 31.823 -0.026 0.000 0.968 105 V HN 0.673 nan 8.190 nan 0.000 0.483 106 E N 7.762 127.949 120.200 -0.022 0.000 2.568 106 E HA -0.026 4.324 4.350 -0.000 0.000 0.262 106 E C -1.437 175.162 176.600 -0.002 0.000 0.961 106 E CA -0.646 55.748 56.400 -0.011 0.000 0.945 106 E CB 0.028 29.718 29.700 -0.016 0.000 0.924 106 E HN 0.461 nan 8.360 nan 0.000 0.467 107 P HA -0.198 nan 4.420 nan 0.000 0.221 107 P C 0.212 177.545 177.300 0.055 0.000 1.145 107 P CA 1.261 64.379 63.100 0.029 0.000 0.795 107 P CB 0.346 32.062 31.700 0.025 0.000 0.775 108 E N 0.523 120.760 120.200 0.062 0.000 2.106 108 E HA -0.111 4.238 4.350 -0.000 0.000 0.192 108 E C 1.772 178.497 176.600 0.208 0.000 0.984 108 E CA 1.210 57.687 56.400 0.128 0.000 0.806 108 E CB -0.428 29.346 29.700 0.123 0.000 0.750 108 E HN 0.374 nan 8.360 nan 0.000 0.458 109 K N 0.135 120.545 120.400 0.017 0.000 2.353 109 K HA 0.155 4.475 4.320 -0.000 0.000 0.195 109 K C 0.403 176.949 176.600 -0.091 0.000 1.031 109 K CA -0.321 55.816 56.287 -0.250 0.000 1.079 109 K CB 0.440 32.639 32.500 -0.501 0.000 0.857 109 K HN -0.094 nan 8.250 nan 0.000 0.535 110 R N 1.503 122.008 120.500 0.008 0.000 2.486 110 R HA -0.013 4.327 4.340 -0.000 0.000 0.303 110 R C 0.047 176.389 176.300 0.070 0.000 0.958 110 R CA 0.288 56.405 56.100 0.028 0.000 1.077 110 R CB 0.185 30.502 30.300 0.029 0.000 0.921 110 R HN 0.217 nan 8.270 nan 0.000 0.406 111 G N 2.302 111.142 108.800 0.067 0.000 3.217 111 G HA2 0.179 4.139 3.960 -0.000 0.000 0.213 111 G HA3 0.179 4.139 3.960 -0.000 0.000 0.213 111 G C -0.354 174.577 174.900 0.052 0.000 1.294 111 G CA -0.503 44.655 45.100 0.097 0.000 0.987 111 G HN 0.655 nan 8.290 nan 0.000 0.584 112 K N -1.390 119.025 120.400 0.026 0.000 2.354 112 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 112 K C -0.579 175.858 176.600 -0.271 0.000 1.038 112 K CA -0.073 56.126 56.287 -0.148 0.000 1.052 112 K CB 0.173 32.518 32.500 -0.259 0.000 0.861 112 K HN 0.342 nan 8.250 nan 0.000 0.535 113 Y N 1.312 121.637 120.300 0.041 0.000 2.335 113 Y HA 0.322 4.872 4.550 -0.000 0.000 0.323 113 Y C 0.132 176.074 175.900 0.070 0.000 1.224 113 Y CA -1.077 57.057 58.100 0.056 0.000 1.241 113 Y CB 1.555 40.041 38.460 0.043 0.000 1.235 113 Y HN -0.306 nan 8.280 nan 0.000 0.492 114 V N 3.502 123.570 119.914 0.257 0.000 2.384 114 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 114 V C -0.769 175.496 176.094 0.285 0.000 1.020 114 V CA -0.869 61.562 62.300 0.220 0.000 0.850 114 V CB 1.405 33.342 31.823 0.189 0.000 0.987 114 V HN 0.494 nan 8.190 nan 0.000 0.436 115 V N 3.892 123.960 119.914 0.255 0.000 2.409 115 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 115 V C -0.144 176.169 176.094 0.366 0.000 1.020 115 V CA -0.481 61.994 62.300 0.291 0.000 0.848 115 V CB 1.596 33.556 31.823 0.228 0.000 0.990 115 V HN 0.961 nan 8.190 nan 0.000 0.430 116 C N 6.648 126.159 119.300 0.352 0.000 2.330 116 C HA 0.864 5.324 4.460 -0.000 0.000 0.344 116 C C -0.124 175.092 174.990 0.377 0.000 1.273 116 C CA -0.704 58.491 59.018 0.295 0.000 1.879 116 C CB -0.637 27.295 27.740 0.320 0.000 2.376 116 C HN 0.845 nan 8.230 nan 0.000 0.534 117 F N 0.346 120.381 119.950 0.143 0.000 2.686 117 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 117 F C -1.081 174.710 175.800 -0.016 0.000 1.128 117 F CA -1.118 56.961 58.000 0.132 0.000 0.946 117 F CB 1.168 40.250 39.000 0.136 0.000 1.336 117 F HN 0.301 nan 8.300 nan 0.000 0.457 118 D N 3.294 123.834 120.400 0.233 0.000 2.446 118 D HA 0.313 4.953 4.640 -0.000 0.000 0.251 118 D C -1.878 174.595 176.300 0.288 0.000 1.137 118 D CA -2.217 51.848 54.000 0.108 0.000 0.890 118 D CB 2.158 43.074 40.800 0.192 0.000 1.071 118 D HN 0.314 nan 8.370 nan 0.000 0.528 119 P HA -0.132 nan 4.420 nan 0.000 0.215 119 P C 0.467 177.916 177.300 0.248 0.000 1.157 119 P CA 0.542 63.846 63.100 0.339 0.000 0.874 119 P CB 0.924 32.816 31.700 0.319 0.000 0.790 120 L N 0.312 121.649 121.223 0.190 0.000 2.514 120 L HA 0.382 4.722 4.340 -0.000 0.000 0.257 120 L C -0.767 176.187 176.870 0.140 0.000 1.101 120 L CA -0.783 54.168 54.840 0.186 0.000 0.911 120 L CB 0.581 42.727 42.059 0.146 0.000 1.162 120 L HN -0.208 nan 8.230 nan 0.000 0.477 121 D N 2.733 123.215 120.400 0.136 0.000 2.351 121 D HA 0.405 5.045 4.640 -0.000 0.000 0.251 121 D C 0.963 177.311 176.300 0.080 0.000 1.137 121 D CA 1.255 55.313 54.000 0.097 0.000 0.879 121 D CB 1.348 42.191 40.800 0.072 0.000 1.181 121 D HN 0.847 nan 8.370 nan 0.000 0.448 122 G N 2.576 111.419 108.800 0.072 0.000 2.137 122 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 122 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 122 G C 1.021 175.963 174.900 0.069 0.000 1.002 122 G CA 0.711 45.849 45.100 0.064 0.000 0.702 122 G HN 0.532 nan 8.290 nan 0.000 0.515 123 S N 0.066 115.810 115.700 0.074 0.000 2.423 123 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 123 S C 2.563 177.198 174.600 0.058 0.000 1.014 123 S CA 1.733 59.973 58.200 0.068 0.000 0.965 123 S CB -0.416 62.824 63.200 0.066 0.000 0.785 123 S HN 1.566 nan 8.310 nan 0.000 0.495 124 S N 2.939 118.674 115.700 0.058 0.000 2.399 124 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 124 S C 1.357 175.990 174.600 0.054 0.000 1.022 124 S CA 1.187 59.420 58.200 0.055 0.000 0.983 124 S CB -0.727 62.509 63.200 0.060 0.000 0.803 124 S HN 0.541 nan 8.310 nan 0.000 0.480 125 N N 1.165 119.899 118.700 0.056 0.000 2.467 125 N HA 0.307 5.046 4.740 -0.000 0.000 0.184 125 N C 1.308 176.846 175.510 0.046 0.000 1.106 125 N CA 0.230 53.311 53.050 0.051 0.000 0.892 125 N CB -0.384 38.133 38.487 0.049 0.000 0.969 125 N HN 0.448 nan 8.380 nan 0.000 0.454 126 I N 0.754 121.353 120.570 0.049 0.000 2.423 126 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 126 I C 0.648 176.790 176.117 0.041 0.000 1.151 126 I CA 1.284 62.613 61.300 0.048 0.000 1.421 126 I CB 0.045 38.075 38.000 0.050 0.000 1.079 126 I HN 0.124 nan 8.210 nan 0.000 0.431 127 D N 0.594 121.018 120.400 0.041 0.000 2.265 127 D HA -0.184 4.456 4.640 -0.000 0.000 0.208 127 D C 1.624 177.944 176.300 0.034 0.000 0.977 127 D CA 1.455 55.478 54.000 0.038 0.000 0.871 127 D CB -0.277 40.546 40.800 0.038 0.000 0.925 127 D HN 0.574 nan 8.370 nan 0.000 0.485 128 C N -0.299 119.020 119.300 0.033 0.000 2.470 128 C HA 0.509 4.969 4.460 -0.000 0.000 0.311 128 C C 1.212 176.218 174.990 0.027 0.000 1.387 128 C CA -0.828 58.206 59.018 0.028 0.000 1.783 128 C CB -1.478 26.278 27.740 0.027 0.000 2.416 128 C HN 0.289 nan 8.230 nan 0.000 0.558 129 L N -0.915 120.325 121.223 0.030 0.000 3.858 129 L HA -0.166 4.174 4.340 -0.000 0.000 0.425 129 L C 0.493 177.384 176.870 0.035 0.000 1.177 129 L CA 0.338 55.196 54.840 0.031 0.000 0.943 129 L CB -2.027 40.047 42.059 0.024 0.000 1.861 129 L HN 0.554 nan 8.230 nan 0.000 0.985 130 V N 0.438 120.374 119.914 0.036 0.000 2.649 130 V HA 0.314 4.434 4.120 -0.000 0.000 0.292 130 V C 1.238 177.359 176.094 0.046 0.000 1.055 130 V CA 0.209 62.529 62.300 0.032 0.000 1.023 130 V CB 1.854 33.691 31.823 0.023 0.000 0.992 130 V HN 0.359 nan 8.190 nan 0.000 0.480 131 S N 7.342 123.068 115.700 0.043 0.000 2.593 131 S HA 0.194 4.664 4.470 -0.000 0.000 0.300 131 S C -0.034 174.604 174.600 0.063 0.000 1.267 131 S CA 0.414 58.650 58.200 0.060 0.000 1.065 131 S CB -0.381 62.840 63.200 0.034 0.000 0.807 131 S HN 0.695 nan 8.310 nan 0.000 0.499 132 I N -0.599 120.046 120.570 0.126 0.000 3.206 132 I HA 1.051 5.220 4.170 -0.000 0.000 0.313 132 I C 0.350 176.548 176.117 0.135 0.000 1.103 132 I CA -1.246 60.137 61.300 0.139 0.000 0.985 132 I CB 2.039 40.145 38.000 0.178 0.000 1.240 132 I HN 0.638 nan 8.210 nan 0.000 0.464 133 G N 0.268 109.127 108.800 0.097 0.000 2.663 133 G HA2 0.650 4.610 3.960 -0.000 0.000 0.299 133 G HA3 0.650 4.610 3.960 -0.000 0.000 0.299 133 G C -1.678 173.264 174.900 0.070 0.000 1.372 133 G CA -0.539 44.503 45.100 -0.097 0.000 0.781 133 G HN 0.672 nan 8.290 nan 0.000 0.491 134 T N 0.732 115.306 114.554 0.032 0.000 2.881 134 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 134 T C -0.476 174.353 174.700 0.214 0.000 1.000 134 T CA -0.216 62.004 62.100 0.200 0.000 0.978 134 T CB 1.249 70.279 68.868 0.271 0.000 0.997 134 T HN 0.472 nan 8.240 nan 0.000 0.443 135 I N 3.769 124.484 120.570 0.242 0.000 2.465 135 I HA 0.671 4.841 4.170 -0.000 0.000 0.291 135 I C -0.981 175.307 176.117 0.285 0.000 1.014 135 I CA -1.200 60.196 61.300 0.159 0.000 1.093 135 I CB 1.572 39.633 38.000 0.101 0.000 1.267 135 I HN 0.643 nan 8.210 nan 0.000 0.431 136 F N 2.417 122.460 119.950 0.155 0.000 2.578 136 F HA 0.931 5.457 4.527 -0.000 0.000 0.311 136 F C -0.233 175.604 175.800 0.062 0.000 1.094 136 F CA -0.960 57.126 58.000 0.144 0.000 0.923 136 F CB 1.723 40.771 39.000 0.081 0.000 1.230 136 F HN 0.432 nan 8.300 nan 0.000 0.450 137 G N 3.011 111.936 108.800 0.209 0.000 2.643 137 G HA2 0.680 4.640 3.960 -0.000 0.000 0.305 137 G HA3 0.680 4.640 3.960 -0.000 0.000 0.305 137 G C -1.695 173.198 174.900 -0.012 0.000 1.387 137 G CA -0.948 44.135 45.100 -0.028 0.000 0.982 137 G HN 0.788 nan 8.290 nan 0.000 0.501 138 I N 1.678 122.161 120.570 -0.146 0.000 2.389 138 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 138 I C -1.055 174.993 176.117 -0.116 0.000 0.999 138 I CA -0.803 60.477 61.300 -0.034 0.000 1.129 138 I CB 1.705 39.712 38.000 0.012 0.000 1.288 138 I HN 0.353 nan 8.210 nan 0.000 0.444 139 Y N 4.637 125.023 120.300 0.143 0.000 2.409 139 Y HA 0.481 5.031 4.550 -0.000 0.000 0.339 139 Y C 0.379 176.357 175.900 0.130 0.000 1.033 139 Y CA -0.670 57.494 58.100 0.106 0.000 1.094 139 Y CB 1.491 39.984 38.460 0.056 0.000 1.210 139 Y HN 0.463 nan 8.280 nan 0.000 0.456 140 R N 3.116 123.742 120.500 0.210 0.000 2.357 140 R HA 0.215 4.555 4.340 -0.000 0.000 0.296 140 R C -0.340 175.926 176.300 -0.055 0.000 1.052 140 R CA -0.718 55.332 56.100 -0.084 0.000 0.988 140 R CB 0.638 30.898 30.300 -0.066 0.000 1.025 140 R HN 0.713 nan 8.270 nan 0.000 0.469 141 K N 3.639 123.951 120.400 -0.146 0.000 2.379 141 K HA 0.020 4.340 4.320 -0.000 0.000 0.284 141 K C -0.807 175.750 176.600 -0.071 0.000 1.044 141 K CA 0.002 56.241 56.287 -0.080 0.000 0.974 141 K CB 0.475 32.926 32.500 -0.082 0.000 0.962 141 K HN 0.574 nan 8.250 nan 0.000 0.474 142 N N 3.059 121.731 118.700 -0.046 0.000 2.886 142 N HA 0.166 4.906 4.740 -0.000 0.000 0.285 142 N C -1.512 173.977 175.510 -0.034 0.000 1.706 142 N CA -0.268 52.761 53.050 -0.035 0.000 0.904 142 N CB 1.347 39.822 38.487 -0.020 0.000 1.224 142 N HN 0.395 nan 8.380 nan 0.000 0.488 143 S N -1.164 114.515 115.700 -0.036 0.000 2.672 143 S HA 0.433 4.903 4.470 -0.000 0.000 0.271 143 S C 0.755 175.340 174.600 -0.026 0.000 1.171 143 S CA -0.609 57.573 58.200 -0.030 0.000 0.817 143 S CB 1.602 64.782 63.200 -0.032 0.000 1.150 143 S HN 0.381 nan 8.310 nan 0.000 0.478 144 T N -2.046 112.495 114.554 -0.021 0.000 2.975 144 T HA 0.288 4.638 4.350 -0.000 0.000 0.261 144 T C -0.204 174.487 174.700 -0.015 0.000 0.984 144 T CA -0.120 61.969 62.100 -0.017 0.000 0.911 144 T CB -0.526 68.334 68.868 -0.014 0.000 1.127 144 T HN 0.517 nan 8.240 nan 0.000 0.514 145 D N 1.915 122.306 120.400 -0.016 0.000 2.398 145 D HA 0.280 4.920 4.640 -0.000 0.000 0.247 145 D C 0.157 176.448 176.300 -0.013 0.000 1.227 145 D CA -0.679 53.313 54.000 -0.014 0.000 0.980 145 D CB 0.510 41.301 40.800 -0.015 0.000 1.106 145 D HN 0.067 nan 8.370 nan 0.000 0.493 146 E N 1.296 121.490 120.200 -0.010 0.000 2.442 146 E HA 0.025 4.375 4.350 -0.000 0.000 0.262 146 E C -1.899 174.695 176.600 -0.011 0.000 1.004 146 E CA -0.955 55.440 56.400 -0.008 0.000 0.928 146 E CB 0.078 29.774 29.700 -0.006 0.000 0.937 146 E HN 0.343 nan 8.360 nan 0.000 0.446 147 P HA -0.033 nan 4.420 nan 0.000 0.268 147 P C -0.670 176.624 177.300 -0.010 0.000 1.205 147 P CA 0.155 63.249 63.100 -0.010 0.000 0.771 147 P CB 0.806 32.504 31.700 -0.004 0.000 0.858 148 S N -0.205 115.485 115.700 -0.016 0.000 2.643 148 S HA 0.193 4.663 4.470 -0.000 0.000 0.270 148 S C 0.927 175.511 174.600 -0.026 0.000 1.166 148 S CA -0.768 57.421 58.200 -0.017 0.000 0.815 148 S CB 1.148 64.337 63.200 -0.019 0.000 1.139 148 S HN 0.403 nan 8.310 nan 0.000 0.472 149 E N 0.687 120.870 120.200 -0.028 0.000 2.187 149 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 149 E C 1.537 178.102 176.600 -0.058 0.000 1.004 149 E CA 1.449 57.824 56.400 -0.041 0.000 0.813 149 E CB -0.168 29.509 29.700 -0.039 0.000 0.736 149 E HN 0.542 nan 8.360 nan 0.000 0.468 150 K N 0.212 120.580 120.400 -0.053 0.000 2.209 150 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 150 K C 1.383 177.930 176.600 -0.088 0.000 1.048 150 K CA 1.230 57.479 56.287 -0.065 0.000 0.940 150 K CB 0.069 32.539 32.500 -0.049 0.000 0.729 150 K HN 0.195 nan 8.250 nan 0.000 0.451 151 D N 0.097 120.450 120.400 -0.079 0.000 2.348 151 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 151 D C 1.393 177.597 176.300 -0.160 0.000 0.970 151 D CA 0.569 54.511 54.000 -0.096 0.000 0.889 151 D CB 0.300 41.066 40.800 -0.055 0.000 0.912 151 D HN 0.208 nan 8.370 nan 0.000 0.524 152 A N 0.264 122.991 122.820 -0.154 0.000 2.132 152 A HA 0.089 4.409 4.320 -0.000 0.000 0.213 152 A C 1.518 178.911 177.584 -0.319 0.000 1.154 152 A CA -0.052 51.860 52.037 -0.210 0.000 0.753 152 A CB -0.103 18.845 19.000 -0.087 0.000 0.826 152 A HN 0.138 nan 8.150 nan 0.000 0.469 153 L N 1.562 122.645 121.223 -0.233 0.000 2.727 153 L HA 0.156 4.496 4.340 -0.000 0.000 0.237 153 L C -0.397 176.338 176.870 -0.224 0.000 1.370 153 L CA -0.086 54.635 54.840 -0.198 0.000 1.248 153 L CB -0.612 41.374 42.059 -0.120 0.000 1.556 153 L HN 0.429 nan 8.230 nan 0.000 0.420 154 Q N 1.653 121.224 119.800 -0.382 0.000 2.342 154 Q HA 0.476 4.816 4.340 -0.000 0.000 0.267 154 Q C -2.392 173.534 176.000 -0.123 0.000 1.038 154 Q CA -2.239 53.395 55.803 -0.282 0.000 0.832 154 Q CB 2.073 30.571 28.738 -0.400 0.000 1.323 154 Q HN 0.056 nan 8.270 nan 0.000 0.448 155 P HA -0.082 nan 4.420 nan 0.000 0.269 155 P C 0.463 177.901 177.300 0.231 0.000 1.215 155 P CA 0.209 63.365 63.100 0.093 0.000 0.780 155 P CB 0.670 32.408 31.700 0.063 0.000 0.898 156 G N 2.173 111.102 108.800 0.215 0.000 2.516 156 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.221 156 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.221 156 G C 1.629 176.654 174.900 0.209 0.000 1.107 156 G CA 0.353 45.585 45.100 0.221 0.000 0.747 156 G HN 0.413 nan 8.290 nan 0.000 0.567 157 R N 0.748 121.357 120.500 0.182 0.000 2.193 157 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 157 R C 1.418 177.826 176.300 0.181 0.000 1.110 157 R CA 0.865 57.065 56.100 0.167 0.000 0.988 157 R CB -0.246 30.121 30.300 0.111 0.000 0.871 157 R HN 0.249 nan 8.270 nan 0.000 0.458 158 N N -0.238 118.591 118.700 0.214 0.000 2.322 158 N HA 0.052 4.792 4.740 -0.000 0.000 0.194 158 N C -0.419 175.203 175.510 0.186 0.000 1.126 158 N CA 0.113 53.295 53.050 0.222 0.000 0.845 158 N CB 0.147 38.782 38.487 0.248 0.000 0.976 158 N HN 0.183 nan 8.380 nan 0.000 0.475 159 L N 0.304 121.517 121.223 -0.016 0.000 2.456 159 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 159 L C 1.568 178.278 176.870 -0.268 0.000 1.189 159 L CA -0.071 54.524 54.840 -0.409 0.000 0.846 159 L CB 1.261 42.881 42.059 -0.731 0.000 1.111 159 L HN -0.064 nan 8.230 nan 0.000 0.475 160 V N 3.014 122.797 119.914 -0.220 0.000 2.949 160 V HA 0.393 4.513 4.120 -0.000 0.000 0.245 160 V C 0.574 176.586 176.094 -0.138 0.000 1.086 160 V CA 1.064 63.323 62.300 -0.069 0.000 1.097 160 V CB 0.736 32.614 31.823 0.091 0.000 0.762 160 V HN 0.810 nan 8.190 nan 0.000 0.470 161 A N -0.551 122.105 122.820 -0.272 0.000 2.589 161 A HA 0.920 5.240 4.320 -0.000 0.000 0.296 161 A C -0.814 176.606 177.584 -0.275 0.000 1.062 161 A CA 0.060 51.980 52.037 -0.195 0.000 0.686 161 A CB 1.591 20.574 19.000 -0.028 0.000 1.282 161 A HN 1.307 nan 8.150 nan 0.000 0.404 162 A N 0.161 122.853 122.820 -0.213 0.000 2.594 162 A HA 1.019 5.339 4.320 -0.000 0.000 0.295 162 A C -0.105 177.305 177.584 -0.289 0.000 1.071 162 A CA 0.088 51.968 52.037 -0.262 0.000 0.685 162 A CB 1.300 20.106 19.000 -0.322 0.000 1.285 162 A HN 2.690 nan 8.150 nan 0.000 0.405 163 G N -0.853 107.447 108.800 -0.834 0.000 2.427 163 G HA2 0.752 4.711 3.960 -0.000 0.000 0.306 163 G HA3 0.752 4.711 3.960 -0.000 0.000 0.306 163 G C -1.455 172.818 174.900 -1.044 0.000 1.280 163 G CA 0.399 45.016 45.100 -0.805 0.000 0.837 163 G HN 2.264 nan 8.290 nan 0.000 0.482 164 Y N -2.811 117.142 120.300 -0.578 0.000 2.677 164 Y HA 0.835 5.385 4.550 -0.000 0.000 0.334 164 Y C -0.606 175.230 175.900 -0.106 0.000 1.196 164 Y CA -1.355 56.562 58.100 -0.305 0.000 1.059 164 Y CB 1.081 39.401 38.460 -0.234 0.000 1.315 164 Y HN 1.490 nan 8.280 nan 0.000 0.455 165 A N 2.073 124.954 122.820 0.101 0.000 2.356 165 A HA 0.735 5.054 4.320 -0.000 0.000 0.310 165 A C -2.179 175.226 177.584 -0.299 0.000 1.075 165 A CA -0.697 51.272 52.037 -0.113 0.000 0.746 165 A CB 1.453 20.387 19.000 -0.111 0.000 1.221 165 A HN 1.018 nan 8.150 nan 0.000 0.443 166 L N 2.361 123.424 121.223 -0.266 0.000 2.313 166 L HA 0.682 5.022 4.340 -0.000 0.000 0.283 166 L C -1.676 175.024 176.870 -0.282 0.000 1.013 166 L CA -0.313 54.355 54.840 -0.287 0.000 0.816 166 L CB 0.860 42.816 42.059 -0.171 0.000 1.236 166 L HN 0.566 nan 8.230 nan 0.000 0.419 167 Y N 5.428 125.761 120.300 0.054 0.000 2.880 167 Y HA 0.634 5.183 4.550 -0.000 0.000 0.329 167 Y C 0.852 176.770 175.900 0.030 0.000 1.156 167 Y CA -0.338 57.791 58.100 0.048 0.000 1.348 167 Y CB 0.527 39.018 38.460 0.051 0.000 1.280 167 Y HN 0.734 nan 8.280 nan 0.000 0.516 168 G N 0.410 109.284 108.800 0.124 0.000 3.410 168 G HA2 0.124 4.084 3.960 -0.000 0.000 0.189 168 G HA3 0.124 4.084 3.960 -0.000 0.000 0.189 168 G C 0.967 175.914 174.900 0.078 0.000 1.404 168 G CA 0.009 45.158 45.100 0.082 0.000 0.898 168 G HN 0.371 nan 8.290 nan 0.000 0.650 169 S N -0.645 115.092 115.700 0.061 0.000 2.515 169 S HA 0.502 4.972 4.470 -0.000 0.000 0.231 169 S C 0.718 175.350 174.600 0.053 0.000 0.987 169 S CA 0.890 59.121 58.200 0.053 0.000 0.936 169 S CB -0.214 63.016 63.200 0.049 0.000 0.766 169 S HN 1.505 nan 8.310 nan 0.000 0.528 170 A N 0.074 122.932 122.820 0.063 0.000 2.608 170 A HA 0.631 4.951 4.320 -0.000 0.000 0.292 170 A C -0.660 176.979 177.584 0.092 0.000 1.066 170 A CA -0.770 51.307 52.037 0.066 0.000 0.676 170 A CB 0.661 19.692 19.000 0.053 0.000 1.277 170 A HN 0.106 nan 8.150 nan 0.000 0.413 171 T N 2.057 116.684 114.554 0.121 0.000 2.743 171 T HA 0.572 4.922 4.350 -0.000 0.000 0.293 171 T C -0.218 174.609 174.700 0.213 0.000 0.945 171 T CA 0.232 62.450 62.100 0.197 0.000 1.030 171 T CB 0.273 69.304 68.868 0.271 0.000 0.912 171 T HN 0.573 nan 8.240 nan 0.000 0.483 172 M N 4.066 123.745 119.600 0.130 0.000 2.457 172 M HA 0.603 5.083 4.480 -0.000 0.000 0.300 172 M C -1.856 174.429 176.300 -0.025 0.000 1.141 172 M CA -1.120 54.236 55.300 0.092 0.000 0.901 172 M CB 1.993 34.556 32.600 -0.062 0.000 1.687 172 M HN 0.497 nan 8.290 nan 0.000 0.449 173 L N 5.254 126.420 121.223 -0.095 0.000 2.305 173 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 173 L C -1.603 175.114 176.870 -0.254 0.000 1.013 173 L CA -0.417 54.242 54.840 -0.301 0.000 0.819 173 L CB 1.671 43.290 42.059 -0.734 0.000 1.227 173 L HN 0.497 nan 8.230 nan 0.000 0.417 174 V N 6.197 125.825 119.914 -0.478 0.000 2.384 174 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 174 V C -0.516 175.378 176.094 -0.333 0.000 1.020 174 V CA -0.535 61.483 62.300 -0.470 0.000 0.850 174 V CB 1.533 32.868 31.823 -0.814 0.000 0.987 174 V HN 0.609 nan 8.190 nan 0.000 0.436 175 L N 5.032 126.204 121.223 -0.084 0.000 2.341 175 L HA 0.932 5.272 4.340 -0.000 0.000 0.278 175 L C -0.035 176.876 176.870 0.069 0.000 1.005 175 L CA -0.224 54.634 54.840 0.030 0.000 0.818 175 L CB 1.617 43.755 42.059 0.132 0.000 1.259 175 L HN 0.726 nan 8.230 nan 0.000 0.418 176 A N 6.404 129.284 122.820 0.100 0.000 2.343 176 A HA 0.916 5.235 4.320 -0.000 0.000 0.316 176 A C -0.812 176.954 177.584 0.303 0.000 1.104 176 A CA -0.528 51.625 52.037 0.193 0.000 0.768 176 A CB 1.064 20.204 19.000 0.233 0.000 1.213 176 A HN 0.769 nan 8.150 nan 0.000 0.456 177 M N 1.602 121.373 119.600 0.285 0.000 2.716 177 M HA 0.255 4.735 4.480 -0.000 0.000 0.278 177 M C 1.136 177.581 176.300 0.242 0.000 1.281 177 M CA -0.829 54.637 55.300 0.276 0.000 0.814 177 M CB 1.760 34.465 32.600 0.174 0.000 1.719 177 M HN 0.355 nan 8.290 nan 0.000 0.457 178 V N 1.462 121.507 119.914 0.217 0.000 2.277 178 V HA -0.427 3.693 4.120 -0.000 0.000 0.261 178 V C 2.069 178.209 176.094 0.077 0.000 1.091 178 V CA 2.821 65.206 62.300 0.142 0.000 1.090 178 V CB -1.586 30.299 31.823 0.104 0.000 0.704 178 V HN 1.023 nan 8.190 nan 0.000 0.455 179 N N 1.142 119.887 118.700 0.076 0.000 2.207 179 N HA 0.160 4.900 4.740 -0.000 0.000 0.182 179 N C 0.843 176.379 175.510 0.044 0.000 1.020 179 N CA 1.594 54.675 53.050 0.053 0.000 0.858 179 N CB 0.398 38.918 38.487 0.055 0.000 0.991 179 N HN 0.646 nan 8.380 nan 0.000 0.427 180 G N -0.395 108.445 108.800 0.067 0.000 2.340 180 G HA2 0.380 4.339 3.960 -0.000 0.000 0.299 180 G HA3 0.380 4.339 3.960 -0.000 0.000 0.299 180 G C -2.006 172.929 174.900 0.059 0.000 1.291 180 G CA -0.515 44.608 45.100 0.039 0.000 0.841 180 G HN 0.031 nan 8.290 nan 0.000 0.500 181 V N 0.602 120.524 119.914 0.014 0.000 2.472 181 V HA 0.619 4.739 4.120 -0.000 0.000 0.290 181 V C -0.273 175.789 176.094 -0.054 0.000 1.037 181 V CA -0.726 61.571 62.300 -0.005 0.000 0.908 181 V CB 1.424 33.227 31.823 -0.034 0.000 0.985 181 V HN 0.701 nan 8.190 nan 0.000 0.454 182 N N 1.824 120.467 118.700 -0.095 0.000 2.235 182 N HA 0.639 5.379 4.740 -0.000 0.000 0.293 182 N C -1.469 173.806 175.510 -0.391 0.000 1.083 182 N CA -0.479 52.395 53.050 -0.294 0.000 0.801 182 N CB 1.919 40.160 38.487 -0.409 0.000 1.559 182 N HN 0.617 nan 8.380 nan 0.000 0.472 183 C N 1.707 120.679 119.300 -0.547 0.000 2.345 183 C HA 0.560 5.020 4.460 -0.000 0.000 0.323 183 C C -0.970 173.622 174.990 -0.664 0.000 1.276 183 C CA -0.800 57.962 59.018 -0.425 0.000 1.543 183 C CB -1.071 26.543 27.740 -0.210 0.000 2.211 183 C HN 0.601 nan 8.230 nan 0.000 0.493 184 F N 3.019 122.866 119.950 -0.172 0.000 2.444 184 F HA 0.565 5.092 4.527 -0.000 0.000 0.342 184 F C 0.242 176.120 175.800 0.131 0.000 1.121 184 F CA -0.751 57.209 58.000 -0.066 0.000 0.997 184 F CB 1.257 40.161 39.000 -0.160 0.000 1.130 184 F HN 0.403 nan 8.300 nan 0.000 0.454 185 M N 4.571 124.331 119.600 0.266 0.000 2.157 185 M HA 0.443 4.923 4.480 -0.000 0.000 0.354 185 M C -1.246 175.206 176.300 0.253 0.000 1.170 185 M CA -0.843 54.593 55.300 0.227 0.000 1.060 185 M CB 0.907 33.563 32.600 0.094 0.000 1.615 185 M HN 0.519 nan 8.290 nan 0.000 0.460 186 L N 5.423 126.736 121.223 0.150 0.000 2.361 186 L HA 0.314 4.654 4.340 -0.000 0.000 0.278 186 L C -0.711 176.074 176.870 -0.143 0.000 1.113 186 L CA 0.525 55.207 54.840 -0.263 0.000 0.849 186 L CB 0.224 42.003 42.059 -0.466 0.000 1.155 186 L HN 0.669 nan 8.230 nan 0.000 0.452 187 D N 7.631 127.942 120.400 -0.148 0.000 2.456 187 D HA 0.241 4.881 4.640 -0.000 0.000 0.219 187 D C -1.780 174.450 176.300 -0.117 0.000 1.126 187 D CA -1.999 51.951 54.000 -0.084 0.000 0.890 187 D CB 1.454 42.225 40.800 -0.048 0.000 1.025 187 D HN 0.431 nan 8.370 nan 0.000 0.511 188 P HA -0.118 nan 4.420 nan 0.000 0.222 188 P C 1.078 178.336 177.300 -0.069 0.000 1.147 188 P CA 0.511 63.553 63.100 -0.097 0.000 0.790 188 P CB 0.303 31.962 31.700 -0.068 0.000 0.780 189 A N 0.761 123.550 122.820 -0.051 0.000 2.015 189 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 189 A C 2.059 179.619 177.584 -0.040 0.000 1.163 189 A CA 1.506 53.520 52.037 -0.037 0.000 0.646 189 A CB -1.137 17.847 19.000 -0.026 0.000 0.806 189 A HN 0.429 nan 8.150 nan 0.000 0.448 190 I N -6.088 114.451 120.570 -0.051 0.000 4.225 190 I HA 0.500 4.670 4.170 -0.000 0.000 0.327 190 I C 0.897 176.975 176.117 -0.065 0.000 1.422 190 I CA 0.277 61.548 61.300 -0.047 0.000 1.150 190 I CB 0.030 38.011 38.000 -0.032 0.000 1.192 190 I HN 0.290 nan 8.210 nan 0.000 0.440 191 G N 2.055 110.794 108.800 -0.101 0.000 2.314 191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.292 191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.292 191 G C -0.390 174.425 174.900 -0.141 0.000 1.059 191 G CA 0.266 45.286 45.100 -0.132 0.000 0.982 191 G HN 0.588 nan 8.290 nan 0.000 0.505 192 E N -1.137 118.958 120.200 -0.176 0.000 2.308 192 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 192 E C -0.862 175.656 176.600 -0.138 0.000 0.890 192 E CA -0.824 55.514 56.400 -0.105 0.000 0.754 192 E CB 1.279 30.966 29.700 -0.021 0.000 1.207 192 E HN 0.070 nan 8.360 nan 0.000 0.426 193 F N 2.634 122.599 119.950 0.025 0.000 2.404 193 F HA 0.278 4.805 4.527 -0.000 0.000 0.358 193 F C 0.526 176.419 175.800 0.156 0.000 1.120 193 F CA -0.591 57.457 58.000 0.080 0.000 1.144 193 F CB 0.585 39.611 39.000 0.043 0.000 1.133 193 F HN 0.199 nan 8.300 nan 0.000 0.495 194 I N 5.019 125.773 120.570 0.306 0.000 2.385 194 I HA 0.152 4.322 4.170 -0.000 0.000 0.294 194 I C -0.141 176.078 176.117 0.170 0.000 0.988 194 I CA -1.109 60.317 61.300 0.211 0.000 1.265 194 I CB 1.095 39.154 38.000 0.099 0.000 1.388 194 I HN 0.319 nan 8.210 nan 0.000 0.480 195 L N 8.119 129.396 121.223 0.091 0.000 2.456 195 L HA 0.118 4.458 4.340 -0.000 0.000 0.277 195 L C 0.817 177.559 176.870 -0.213 0.000 1.124 195 L CA 0.493 55.159 54.840 -0.290 0.000 0.880 195 L CB 0.590 42.491 42.059 -0.263 0.000 1.192 195 L HN 0.551 nan 8.230 nan 0.000 0.463 196 V N 0.341 120.097 119.914 -0.263 0.000 3.570 196 V HA 0.465 4.585 4.120 -0.000 0.000 0.257 196 V C 0.230 176.216 176.094 -0.179 0.000 1.272 196 V CA 0.204 62.410 62.300 -0.157 0.000 1.079 196 V CB 0.273 32.041 31.823 -0.090 0.000 0.829 196 V HN 0.736 nan 8.190 nan 0.000 0.454 197 D N 1.509 121.749 120.400 -0.266 0.000 2.855 197 D HA 0.440 5.080 4.640 -0.000 0.000 0.241 197 D C -0.825 175.313 176.300 -0.270 0.000 1.277 197 D CA -0.272 53.595 54.000 -0.221 0.000 0.918 197 D CB 2.672 43.366 40.800 -0.177 0.000 1.462 197 D HN 0.643 nan 8.370 nan 0.000 0.559 198 R N 1.451 121.836 120.500 -0.191 0.000 2.711 198 R HA 0.556 4.896 4.340 -0.000 0.000 0.284 198 R C 0.149 176.393 176.300 -0.092 0.000 0.968 198 R CA -0.652 55.351 56.100 -0.162 0.000 0.924 198 R CB 1.007 31.239 30.300 -0.114 0.000 1.162 198 R HN 0.126 nan 8.270 nan 0.000 0.465 199 N N 0.613 119.277 118.700 -0.060 0.000 2.725 199 N HA -0.153 4.586 4.740 -0.000 0.000 0.251 199 N C -0.965 174.513 175.510 -0.053 0.000 1.031 199 N CA 0.616 53.646 53.050 -0.033 0.000 0.720 199 N CB -0.586 37.892 38.487 -0.015 0.000 0.930 199 N HN 0.496 nan 8.380 nan 0.000 0.543 200 V N 0.772 120.642 119.914 -0.073 0.000 2.763 200 V HA 0.085 4.205 4.120 -0.000 0.000 0.306 200 V C 0.748 176.804 176.094 -0.064 0.000 1.059 200 V CA 0.439 62.691 62.300 -0.080 0.000 1.138 200 V CB 1.063 32.829 31.823 -0.095 0.000 0.940 200 V HN 0.159 nan 8.190 nan 0.000 0.489 201 K N 4.438 124.800 120.400 -0.064 0.000 2.482 201 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 201 K C -0.556 176.011 176.600 -0.056 0.000 0.936 201 K CA -0.671 55.584 56.287 -0.053 0.000 0.791 201 K CB 2.732 35.206 32.500 -0.043 0.000 1.213 201 K HN 0.607 nan 8.250 nan 0.000 0.428 202 I N 1.799 122.341 120.570 -0.046 0.000 2.779 202 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 202 I C 0.427 176.528 176.117 -0.028 0.000 1.134 202 I CA -0.117 61.159 61.300 -0.041 0.000 1.398 202 I CB 0.624 38.610 38.000 -0.023 0.000 1.404 202 I HN 0.349 nan 8.210 nan 0.000 0.587 203 K N 5.614 125.999 120.400 -0.024 0.000 2.380 203 K HA -0.002 4.318 4.320 -0.000 0.000 0.267 203 K C 0.850 177.455 176.600 0.007 0.000 0.990 203 K CA -0.010 56.270 56.287 -0.010 0.000 0.946 203 K CB 0.656 33.154 32.500 -0.004 0.000 0.937 203 K HN 0.560 nan 8.250 nan 0.000 0.491 204 K N 1.464 121.870 120.400 0.011 0.000 2.057 204 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 204 K C 0.704 177.330 176.600 0.044 0.000 1.049 204 K CA 1.319 57.620 56.287 0.023 0.000 0.931 204 K CB 0.101 32.614 32.500 0.021 0.000 0.714 204 K HN 0.346 nan 8.250 nan 0.000 0.440 205 K N 0.181 120.609 120.400 0.046 0.000 2.482 205 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 205 K C -0.878 175.747 176.600 0.041 0.000 0.936 205 K CA -0.541 55.790 56.287 0.073 0.000 0.791 205 K CB 2.095 34.648 32.500 0.088 0.000 1.213 205 K HN 0.115 nan 8.250 nan 0.000 0.428 206 G N -0.004 108.817 108.800 0.035 0.000 2.887 206 G HA2 0.362 4.321 3.960 -0.000 0.000 0.277 206 G HA3 0.362 4.321 3.960 -0.000 0.000 0.277 206 G C -0.368 174.323 174.900 -0.348 0.000 1.346 206 G CA -0.646 44.414 45.100 -0.067 0.000 1.058 206 G HN 0.557 nan 8.290 nan 0.000 0.535 207 S N -1.196 114.222 115.700 -0.470 0.000 2.977 207 S HA 0.536 5.006 4.470 -0.000 0.000 0.250 207 S C -0.222 174.004 174.600 -0.623 0.000 1.005 207 S CA -0.394 57.273 58.200 -0.887 0.000 1.081 207 S CB -0.454 62.504 63.200 -0.404 0.000 1.018 207 S HN 0.417 nan 8.310 nan 0.000 0.539 208 I N 1.988 122.338 120.570 -0.368 0.000 2.692 208 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 208 I C -1.467 174.790 176.117 0.233 0.000 1.200 208 I CA -1.180 60.101 61.300 -0.031 0.000 1.036 208 I CB 2.355 40.322 38.000 -0.055 0.000 1.258 208 I HN 0.418 nan 8.210 nan 0.000 0.421 209 Y N 3.036 123.488 120.300 0.253 0.000 2.446 209 Y HA 0.805 5.355 4.550 -0.000 0.000 0.345 209 Y C -0.590 175.435 175.900 0.208 0.000 0.984 209 Y CA -1.237 57.033 58.100 0.283 0.000 1.058 209 Y CB 1.859 40.519 38.460 0.333 0.000 1.220 209 Y HN 0.408 nan 8.280 nan 0.000 0.455 210 S N 5.134 120.968 115.700 0.223 0.000 2.659 210 S HA 0.773 5.243 4.470 -0.000 0.000 0.312 210 S C -1.440 173.224 174.600 0.107 0.000 1.114 210 S CA -0.502 57.828 58.200 0.217 0.000 1.063 210 S CB 0.249 63.722 63.200 0.455 0.000 0.996 210 S HN 0.849 nan 8.310 nan 0.000 0.478 211 I N 4.055 124.556 120.570 -0.115 0.000 2.828 211 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 211 I C -1.455 174.177 176.117 -0.808 0.000 1.459 211 I CA -0.580 60.453 61.300 -0.444 0.000 1.015 211 I CB 1.869 39.767 38.000 -0.170 0.000 1.345 211 I HN 0.588 nan 8.210 nan 0.000 0.449 212 N N 5.351 123.473 118.700 -0.964 0.000 2.555 212 N HA 0.149 4.889 4.740 -0.000 0.000 0.244 212 N C 0.235 175.672 175.510 -0.122 0.000 1.114 212 N CA 0.189 52.845 53.050 -0.658 0.000 0.963 212 N CB 0.525 38.790 38.487 -0.371 0.000 1.276 212 N HN 0.617 nan 8.380 nan 0.000 0.510 213 E N 1.407 121.563 120.200 -0.073 0.000 2.515 213 E HA -0.048 4.302 4.350 -0.000 0.000 0.201 213 E C 1.195 177.684 176.600 -0.185 0.000 1.071 213 E CA 0.117 56.532 56.400 0.026 0.000 0.880 213 E CB 0.132 29.880 29.700 0.080 0.000 0.828 213 E HN 0.654 nan 8.360 nan 0.000 0.540 214 G N -0.008 108.600 108.800 -0.321 0.000 2.776 214 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.209 214 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.209 214 G C 0.558 175.110 174.900 -0.580 0.000 1.145 214 G CA 0.199 45.036 45.100 -0.440 0.000 0.791 214 G HN 0.231 nan 8.290 nan 0.000 0.530 215 Y N -0.499 119.593 120.300 -0.347 0.000 2.612 215 Y HA 0.464 5.014 4.550 -0.000 0.000 0.250 215 Y C 2.254 177.414 175.900 -1.233 0.000 1.175 215 Y CA -0.879 56.893 58.100 -0.546 0.000 1.205 215 Y CB 0.101 38.397 38.460 -0.273 0.000 1.201 215 Y HN 0.164 nan 8.280 nan 0.000 0.532 216 A N 0.665 122.867 122.820 -1.030 0.000 1.997 216 A HA -0.295 4.024 4.320 -0.000 0.000 0.221 216 A C 2.266 179.539 177.584 -0.518 0.000 1.172 216 A CA 2.130 53.597 52.037 -0.950 0.000 0.645 216 A CB -0.394 18.404 19.000 -0.336 0.000 0.813 216 A HN 0.433 nan 8.150 nan 0.000 0.454 217 K N -0.405 119.794 120.400 -0.335 0.000 2.362 217 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 217 K C 1.135 177.661 176.600 -0.125 0.000 1.046 217 K CA 1.507 57.695 56.287 -0.166 0.000 0.952 217 K CB -0.059 32.378 32.500 -0.104 0.000 0.753 217 K HN 0.615 nan 8.250 nan 0.000 0.466 218 E N -0.567 119.527 120.200 -0.178 0.000 2.526 218 E HA 0.092 4.442 4.350 -0.000 0.000 0.208 218 E C -0.610 176.045 176.600 0.091 0.000 0.997 218 E CA -0.489 55.886 56.400 -0.042 0.000 0.961 218 E CB 0.341 30.034 29.700 -0.011 0.000 1.030 218 E HN 0.032 nan 8.360 nan 0.000 0.483 219 F N 2.654 122.604 119.950 0.000 0.000 2.450 219 F HA 0.082 4.609 4.527 -0.000 0.000 0.339 219 F C 1.046 176.819 175.800 -0.045 0.000 1.146 219 F CA -1.882 56.102 58.000 -0.026 0.000 1.267 219 F CB 0.041 39.022 39.000 -0.033 0.000 1.178 219 F HN -0.032 nan 8.300 nan 0.000 0.585 220 D N 2.584 123.060 120.400 0.127 0.000 2.360 220 D HA 0.145 4.785 4.640 -0.000 0.000 0.242 220 D C -1.944 174.308 176.300 -0.080 0.000 1.184 220 D CA -1.344 52.654 54.000 -0.004 0.000 0.930 220 D CB 0.090 40.851 40.800 -0.065 0.000 1.161 220 D HN 0.201 nan 8.370 nan 0.000 0.447 221 P HA -0.222 nan 4.420 nan 0.000 0.219 221 P C 0.978 178.023 177.300 -0.425 0.000 1.146 221 P CA 1.563 64.579 63.100 -0.140 0.000 0.808 221 P CB -0.029 31.704 31.700 0.056 0.000 0.779 222 A N 0.201 122.595 122.820 -0.710 0.000 1.872 222 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 222 A C 2.265 179.563 177.584 -0.477 0.000 1.187 222 A CA 1.086 52.601 52.037 -0.871 0.000 0.614 222 A CB -1.257 16.951 19.000 -1.320 0.000 0.826 222 A HN -0.009 nan 8.150 nan 0.000 0.442 223 I N 0.592 120.907 120.570 -0.425 0.000 2.208 223 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 223 I C 2.531 178.586 176.117 -0.104 0.000 1.097 223 I CA 2.077 63.231 61.300 -0.243 0.000 1.363 223 I CB -1.868 35.916 38.000 -0.360 0.000 1.051 223 I HN 0.261 nan 8.210 nan 0.000 0.413 224 T N 0.103 114.623 114.554 -0.058 0.000 2.684 224 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 224 T C 1.860 176.548 174.700 -0.020 0.000 1.036 224 T CA 1.726 63.847 62.100 0.035 0.000 1.148 224 T CB -0.209 68.686 68.868 0.045 0.000 0.863 224 T HN 0.416 nan 8.240 nan 0.000 0.436 225 E N -0.465 119.691 120.200 -0.074 0.000 2.106 225 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 225 E C 1.990 178.542 176.600 -0.081 0.000 0.984 225 E CA 0.792 57.153 56.400 -0.065 0.000 0.806 225 E CB -0.183 29.478 29.700 -0.065 0.000 0.750 225 E HN 0.630 nan 8.360 nan 0.000 0.458 226 Y N 1.167 121.360 120.300 -0.177 0.000 2.089 226 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 226 Y C 2.028 177.786 175.900 -0.237 0.000 1.139 226 Y CA 2.042 60.030 58.100 -0.187 0.000 1.123 226 Y CB -0.250 38.103 38.460 -0.179 0.000 0.980 226 Y HN 0.015 nan 8.280 nan 0.000 0.493 227 I N 0.147 120.639 120.570 -0.130 0.000 2.194 227 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 227 I C 2.419 178.352 176.117 -0.306 0.000 1.093 227 I CA 1.793 62.916 61.300 -0.295 0.000 1.355 227 I CB -0.475 37.475 38.000 -0.083 0.000 1.046 227 I HN 0.313 nan 8.210 nan 0.000 0.413 228 Q N 1.313 121.020 119.800 -0.154 0.000 2.124 228 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 228 Q C 2.148 178.097 176.000 -0.085 0.000 0.977 228 Q CA 1.697 57.465 55.803 -0.058 0.000 0.850 228 Q CB -0.114 28.595 28.738 -0.048 0.000 0.901 228 Q HN 0.351 nan 8.270 nan 0.000 0.429 229 R N -0.596 119.759 120.500 -0.243 0.000 2.189 229 R HA 0.001 4.341 4.340 -0.000 0.000 0.218 229 R C 1.909 177.989 176.300 -0.367 0.000 1.074 229 R CA 0.919 56.859 56.100 -0.267 0.000 0.991 229 R CB 0.095 30.201 30.300 -0.324 0.000 0.883 229 R HN 0.083 nan 8.270 nan 0.000 0.457 230 K N 0.820 120.890 120.400 -0.549 0.000 2.076 230 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 230 K C 1.752 178.188 176.600 -0.273 0.000 1.051 230 K CA 1.142 57.070 56.287 -0.598 0.000 0.949 230 K CB 0.042 32.023 32.500 -0.864 0.000 0.726 230 K HN 0.145 nan 8.250 nan 0.000 0.443 231 K N -0.155 120.111 120.400 -0.224 0.000 2.031 231 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 231 K C 0.338 176.736 176.600 -0.338 0.000 1.049 231 K CA 0.976 57.140 56.287 -0.204 0.000 0.939 231 K CB 0.041 32.469 32.500 -0.120 0.000 0.717 231 K HN -0.014 nan 8.250 nan 0.000 0.438 232 F N 1.130 121.020 119.950 -0.099 0.000 2.449 232 F HA 0.293 4.820 4.527 -0.000 0.000 0.329 232 F C -2.474 173.271 175.800 -0.092 0.000 1.245 232 F CA -2.759 55.197 58.000 -0.073 0.000 1.193 232 F CB 0.798 39.761 39.000 -0.062 0.000 1.425 232 F HN -0.269 nan 8.300 nan 0.000 0.544 233 P HA -0.020 nan 4.420 nan 0.000 0.258 233 P C -1.948 175.358 177.300 0.011 0.000 1.172 233 P CA -0.584 62.505 63.100 -0.018 0.000 0.762 233 P CB 0.492 32.178 31.700 -0.023 0.000 0.764 234 P HA -0.138 nan 4.420 nan 0.000 0.220 234 P C 0.600 177.898 177.300 -0.003 0.000 1.148 234 P CA 1.319 64.414 63.100 -0.008 0.000 0.803 234 P CB -0.040 31.645 31.700 -0.025 0.000 0.782 235 D N -1.837 118.559 120.400 -0.005 0.000 2.358 235 D HA 0.035 4.674 4.640 -0.000 0.000 0.224 235 D C -0.233 176.072 176.300 0.009 0.000 1.123 235 D CA -0.339 53.662 54.000 0.001 0.000 0.833 235 D CB -1.138 39.662 40.800 -0.000 0.000 0.946 235 D HN -0.006 nan 8.370 nan 0.000 0.505 236 N N 0.431 119.139 118.700 0.013 0.000 2.721 236 N HA -0.198 4.541 4.740 -0.000 0.000 0.249 236 N C -0.630 174.891 175.510 0.018 0.000 1.072 236 N CA 1.043 54.104 53.050 0.019 0.000 0.710 236 N CB -1.191 37.307 38.487 0.019 0.000 0.993 236 N HN 0.492 nan 8.380 nan 0.000 0.547 237 S N -1.499 114.212 115.700 0.019 0.000 2.687 237 S HA 0.780 5.250 4.470 -0.000 0.000 0.283 237 S C 0.584 175.204 174.600 0.033 0.000 1.170 237 S CA -0.596 57.621 58.200 0.028 0.000 1.008 237 S CB 1.944 65.166 63.200 0.036 0.000 1.026 237 S HN 0.438 nan 8.310 nan 0.000 0.541 238 A N 2.022 124.868 122.820 0.045 0.000 2.546 238 A HA 0.460 4.780 4.320 -0.000 0.000 0.243 238 A C -2.208 175.429 177.584 0.089 0.000 1.063 238 A CA -0.802 51.264 52.037 0.049 0.000 0.757 238 A CB -1.202 17.826 19.000 0.046 0.000 0.991 238 A HN 0.677 nan 8.150 nan 0.000 0.503 239 P HA 0.188 nan 4.420 nan 0.000 0.272 239 P C -0.635 176.817 177.300 0.254 0.000 1.230 239 P CA 0.005 63.157 63.100 0.087 0.000 0.788 239 P CB 0.230 31.922 31.700 -0.014 0.000 0.949 240 Y N 0.126 120.458 120.300 0.054 0.000 2.304 240 Y HA 0.422 4.972 4.550 -0.000 0.000 0.327 240 Y C 1.488 177.484 175.900 0.159 0.000 1.209 240 Y CA -0.448 57.736 58.100 0.141 0.000 1.299 240 Y CB -0.020 38.608 38.460 0.280 0.000 1.249 240 Y HN 0.363 nan 8.280 nan 0.000 0.519 241 G N 0.776 109.669 108.800 0.155 0.000 2.539 241 G HA2 0.525 4.485 3.960 -0.000 0.000 0.258 241 G HA3 0.525 4.485 3.960 -0.000 0.000 0.258 241 G C -1.058 173.788 174.900 -0.091 0.000 1.202 241 G CA -0.252 44.863 45.100 0.025 0.000 0.851 241 G HN 0.794 nan 8.290 nan 0.000 0.556 242 A N -0.353 122.344 122.820 -0.206 0.000 2.355 242 A HA 0.962 5.282 4.320 -0.000 0.000 0.324 242 A C -0.045 177.405 177.584 -0.224 0.000 1.117 242 A CA -0.095 51.657 52.037 -0.474 0.000 0.785 242 A CB 1.722 20.458 19.000 -0.440 0.000 1.254 242 A HN 2.237 nan 8.150 nan 0.000 0.453 243 A N 0.609 123.326 122.820 -0.170 0.000 2.547 243 A HA 0.608 4.928 4.320 -0.000 0.000 0.298 243 A C -1.843 175.818 177.584 0.127 0.000 1.062 243 A CA -0.273 51.752 52.037 -0.020 0.000 0.748 243 A CB 0.747 19.727 19.000 -0.034 0.000 1.288 243 A HN 1.874 nan 8.150 nan 0.000 0.396 244 Y N 2.673 122.971 120.300 -0.004 0.000 2.287 244 Y HA 0.408 4.958 4.550 -0.000 0.000 0.321 244 Y C 0.027 175.967 175.900 0.066 0.000 1.173 244 Y CA -0.451 57.686 58.100 0.062 0.000 1.124 244 Y CB 1.440 39.935 38.460 0.058 0.000 1.201 244 Y HN 0.468 nan 8.280 nan 0.000 0.421 245 V N 4.002 123.753 119.914 -0.272 0.000 2.591 245 V HA 0.079 4.199 4.120 -0.000 0.000 0.249 245 V C 1.713 177.622 176.094 -0.308 0.000 1.053 245 V CA 1.942 64.117 62.300 -0.208 0.000 1.068 245 V CB -0.582 31.160 31.823 -0.135 0.000 0.689 245 V HN 1.320 nan 8.190 nan 0.000 0.462 246 G N 0.271 108.640 108.800 -0.718 0.000 2.157 246 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 246 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 246 G C 0.337 175.157 174.900 -0.134 0.000 0.979 246 G CA 0.393 45.247 45.100 -0.410 0.000 0.650 246 G HN 0.732 nan 8.290 nan 0.000 0.529 247 S N -0.489 115.112 115.700 -0.164 0.000 2.605 247 S HA 0.654 5.124 4.470 -0.000 0.000 0.308 247 S C 1.300 175.823 174.600 -0.128 0.000 1.113 247 S CA 0.343 58.499 58.200 -0.074 0.000 1.049 247 S CB 1.177 64.346 63.200 -0.051 0.000 1.001 247 S HN 0.359 nan 8.310 nan 0.000 0.480 248 M N 4.453 123.991 119.600 -0.103 0.000 2.065 248 M HA -0.094 4.386 4.480 -0.000 0.000 0.259 248 M C 1.477 177.560 176.300 -0.362 0.000 1.071 248 M CA 2.204 57.362 55.300 -0.237 0.000 1.109 248 M CB -0.431 32.086 32.600 -0.138 0.000 1.313 248 M HN 0.695 nan 8.290 nan 0.000 0.408 249 V N 0.724 120.457 119.914 -0.302 0.000 2.324 249 V HA -0.300 3.819 4.120 -0.000 0.000 0.250 249 V C 2.604 178.521 176.094 -0.295 0.000 1.060 249 V CA 2.059 64.104 62.300 -0.424 0.000 1.042 249 V CB -1.535 30.094 31.823 -0.322 0.000 0.650 249 V HN 0.658 nan 8.190 nan 0.000 0.450 250 A N -0.530 122.185 122.820 -0.175 0.000 1.898 250 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 250 A C 2.052 179.580 177.584 -0.093 0.000 1.181 250 A CA 1.849 53.840 52.037 -0.077 0.000 0.620 250 A CB -0.495 18.471 19.000 -0.055 0.000 0.819 250 A HN 0.538 nan 8.150 nan 0.000 0.442 251 D N -0.263 120.012 120.400 -0.209 0.000 2.091 251 D HA -0.079 4.560 4.640 -0.000 0.000 0.199 251 D C 2.170 178.280 176.300 -0.317 0.000 0.980 251 D CA 1.481 55.341 54.000 -0.233 0.000 0.831 251 D CB -0.412 40.208 40.800 -0.300 0.000 0.987 251 D HN 0.176 nan 8.370 nan 0.000 0.460 252 V N 0.748 120.342 119.914 -0.533 0.000 2.332 252 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 252 V C 2.343 178.327 176.094 -0.184 0.000 1.055 252 V CA 1.801 63.850 62.300 -0.418 0.000 1.038 252 V CB -0.617 30.917 31.823 -0.481 0.000 0.651 252 V HN 0.244 nan 8.190 nan 0.000 0.450 253 H N 0.269 119.200 119.070 -0.232 0.000 2.387 253 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 253 H C 2.461 177.797 175.328 0.015 0.000 1.090 253 H CA 2.071 58.095 56.048 -0.041 0.000 1.332 253 H CB -0.068 29.709 29.762 0.025 0.000 1.386 253 H HN 0.241 nan 8.280 nan 0.000 0.516 254 R N -0.510 120.003 120.500 0.021 0.000 2.092 254 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 254 R C 1.722 178.057 176.300 0.058 0.000 1.119 254 R CA 1.768 57.917 56.100 0.082 0.000 0.970 254 R CB -0.255 30.111 30.300 0.110 0.000 0.864 254 R HN 0.336 nan 8.270 nan 0.000 0.440 255 T N 1.866 116.430 114.554 0.017 0.000 2.746 255 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 255 T C 1.696 176.388 174.700 -0.013 0.000 1.039 255 T CA 1.354 63.478 62.100 0.040 0.000 1.142 255 T CB -0.208 68.699 68.868 0.064 0.000 0.866 255 T HN 0.182 nan 8.240 nan 0.000 0.444 256 L N 1.093 122.265 121.223 -0.086 0.000 2.056 256 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 256 L C 2.379 179.136 176.870 -0.189 0.000 1.078 256 L CA 1.486 56.255 54.840 -0.118 0.000 0.749 256 L CB -0.499 41.491 42.059 -0.116 0.000 0.901 256 L HN 0.068 nan 8.230 nan 0.000 0.433 257 V N -1.283 118.446 119.914 -0.309 0.000 2.283 257 V HA -0.259 3.861 4.120 -0.000 0.000 0.243 257 V C 2.066 177.901 176.094 -0.431 0.000 1.039 257 V CA 1.896 63.947 62.300 -0.415 0.000 1.016 257 V CB -0.788 30.698 31.823 -0.561 0.000 0.650 257 V HN 0.431 nan 8.190 nan 0.000 0.449 258 Y N 0.332 120.576 120.300 -0.093 0.000 2.503 258 Y HA 0.492 5.042 4.550 -0.000 0.000 0.278 258 Y C 1.432 177.298 175.900 -0.057 0.000 1.111 258 Y CA 0.586 58.647 58.100 -0.066 0.000 1.270 258 Y CB 0.015 38.441 38.460 -0.057 0.000 1.063 258 Y HN 0.390 nan 8.280 nan 0.000 0.548 259 G N -0.703 108.139 108.800 0.070 0.000 2.661 259 G HA2 0.364 4.324 3.960 -0.000 0.000 0.685 259 G HA3 0.364 4.324 3.960 -0.000 0.000 0.685 259 G C -0.037 174.903 174.900 0.068 0.000 1.298 259 G CA -0.572 44.556 45.100 0.047 0.000 0.855 259 G HN 1.069 nan 8.290 nan 0.000 0.560 260 G N -1.286 107.561 108.800 0.078 0.000 2.352 260 G HA2 0.445 4.404 3.960 -0.000 0.000 0.324 260 G HA3 0.445 4.404 3.960 -0.000 0.000 0.324 260 G C -0.688 174.328 174.900 0.194 0.000 1.249 260 G CA 0.118 45.293 45.100 0.126 0.000 1.053 260 G HN 2.162 nan 8.290 nan 0.000 0.492 261 I N -0.380 120.350 120.570 0.266 0.000 2.619 261 I HA 0.747 4.917 4.170 -0.000 0.000 0.292 261 I C -1.331 174.957 176.117 0.285 0.000 1.100 261 I CA -1.242 60.206 61.300 0.247 0.000 1.043 261 I CB 1.727 39.861 38.000 0.223 0.000 1.239 261 I HN 0.739 nan 8.210 nan 0.000 0.420 262 F N 8.346 128.360 119.950 0.107 0.000 2.469 262 F HA 0.734 5.261 4.527 -0.000 0.000 0.332 262 F C -1.312 174.541 175.800 0.089 0.000 1.103 262 F CA -0.629 57.444 58.000 0.121 0.000 0.979 262 F CB 1.544 40.609 39.000 0.108 0.000 1.137 262 F HN 0.275 nan 8.300 nan 0.000 0.463 263 M N 6.754 125.861 119.600 -0.822 0.000 2.386 263 M HA 0.322 4.802 4.480 -0.000 0.000 0.293 263 M C -1.943 173.947 176.300 -0.685 0.000 1.120 263 M CA -0.707 54.222 55.300 -0.617 0.000 0.909 263 M CB 2.516 34.895 32.600 -0.369 0.000 1.661 263 M HN 0.611 nan 8.290 nan 0.000 0.452 264 Y N 3.763 123.794 120.300 -0.448 0.000 2.516 264 Y HA 0.403 4.953 4.550 -0.000 0.000 0.329 264 Y C -2.743 173.073 175.900 -0.139 0.000 1.095 264 Y CA -2.076 55.882 58.100 -0.237 0.000 1.213 264 Y CB 0.829 39.232 38.460 -0.096 0.000 1.109 264 Y HN 0.352 nan 8.280 nan 0.000 0.630 265 P HA 0.422 nan 4.420 nan 0.000 0.282 265 P C -0.409 176.950 177.300 0.098 0.000 1.287 265 P CA -0.317 62.798 63.100 0.025 0.000 0.792 265 P CB 1.467 33.124 31.700 -0.072 0.000 1.163 266 A N 1.022 123.885 122.820 0.073 0.000 2.287 266 A HA 0.493 4.813 4.320 -0.000 0.000 0.273 266 A C 0.440 178.066 177.584 0.071 0.000 1.091 266 A CA -0.072 52.007 52.037 0.070 0.000 0.817 266 A CB -0.560 18.469 19.000 0.048 0.000 1.069 266 A HN 0.825 nan 8.150 nan 0.000 0.492 267 N N -0.670 118.053 118.700 0.038 0.000 3.600 267 N HA 0.293 5.033 4.740 -0.000 0.000 0.348 267 N C -0.413 175.103 175.510 0.009 0.000 1.649 267 N CA -0.696 52.373 53.050 0.032 0.000 0.710 267 N CB 0.466 38.925 38.487 -0.047 0.000 2.380 267 N HN 0.350 nan 8.380 nan 0.000 0.631 268 K N -0.626 119.773 120.400 -0.002 0.000 2.476 268 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 268 K C -0.077 176.525 176.600 0.003 0.000 1.025 268 K CA 0.321 56.612 56.287 0.006 0.000 1.138 268 K CB -0.128 32.380 32.500 0.012 0.000 0.860 268 K HN 0.604 nan 8.250 nan 0.000 0.515 269 K N -1.904 118.488 120.400 -0.013 0.000 2.603 269 K HA 0.193 4.513 4.320 -0.000 0.000 0.195 269 K C -0.316 176.280 176.600 -0.007 0.000 1.213 269 K CA -0.351 55.935 56.287 -0.003 0.000 1.084 269 K CB 0.985 33.492 32.500 0.012 0.000 0.981 269 K HN -0.194 nan 8.250 nan 0.000 0.577 270 S N 1.790 117.483 115.700 -0.012 0.000 2.689 270 S HA 0.229 4.699 4.470 -0.000 0.000 0.151 270 S C -2.536 172.067 174.600 0.006 0.000 1.155 270 S CA -0.684 57.514 58.200 -0.004 0.000 1.144 270 S CB 1.553 64.751 63.200 -0.003 0.000 1.526 270 S HN -0.018 nan 8.310 nan 0.000 0.419 271 P HA 0.013 nan 4.420 nan 0.000 0.221 271 P C 0.972 178.280 177.300 0.013 0.000 1.150 271 P CA 0.884 63.993 63.100 0.015 0.000 0.800 271 P CB 0.245 31.952 31.700 0.013 0.000 0.787 272 K N -1.342 119.061 120.400 0.004 0.000 2.400 272 K HA 0.354 4.674 4.320 -0.000 0.000 0.194 272 K C 1.010 177.603 176.600 -0.011 0.000 1.033 272 K CA 0.482 56.767 56.287 -0.004 0.000 1.021 272 K CB -0.268 32.226 32.500 -0.010 0.000 0.808 272 K HN 0.155 nan 8.250 nan 0.000 0.505 273 G N 0.129 108.927 108.800 -0.004 0.000 2.525 273 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.685 273 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.685 273 G C -0.092 174.762 174.900 -0.077 0.000 1.290 273 G CA -0.116 44.978 45.100 -0.009 0.000 0.915 273 G HN 0.050 nan 8.290 nan 0.000 0.548 274 K N -0.950 119.313 120.400 -0.228 0.000 2.306 274 K HA 0.314 4.634 4.320 -0.000 0.000 0.200 274 K C 1.200 177.624 176.600 -0.293 0.000 1.083 274 K CA -0.128 55.981 56.287 -0.296 0.000 0.959 274 K CB -0.060 32.154 32.500 -0.476 0.000 0.994 274 K HN 0.491 nan 8.250 nan 0.000 0.492 275 L N 3.488 124.479 121.223 -0.386 0.000 2.453 275 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 275 L C 0.066 176.835 176.870 -0.169 0.000 1.182 275 L CA -0.279 54.424 54.840 -0.228 0.000 0.858 275 L CB 0.339 42.298 42.059 -0.167 0.000 1.120 275 L HN 0.091 nan 8.230 nan 0.000 0.474 276 R N 1.432 121.816 120.500 -0.193 0.000 2.441 276 R HA 0.118 4.458 4.340 -0.000 0.000 0.284 276 R C 0.692 176.789 176.300 -0.339 0.000 1.070 276 R CA -0.473 55.435 56.100 -0.320 0.000 1.047 276 R CB 0.585 30.519 30.300 -0.610 0.000 1.016 276 R HN 0.451 nan 8.270 nan 0.000 0.477 277 L N 3.021 124.080 121.223 -0.274 0.000 1.973 277 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 277 L C 1.542 178.312 176.870 -0.166 0.000 1.073 277 L CA 1.744 56.480 54.840 -0.173 0.000 0.746 277 L CB -0.597 41.398 42.059 -0.107 0.000 0.891 277 L HN 0.703 nan 8.230 nan 0.000 0.433 278 L N -1.014 120.089 121.223 -0.201 0.000 2.013 278 L HA -0.249 4.090 4.340 -0.000 0.000 0.212 278 L C 1.938 178.829 176.870 0.035 0.000 1.073 278 L CA 1.954 56.772 54.840 -0.037 0.000 0.753 278 L CB -0.734 41.340 42.059 0.026 0.000 0.890 278 L HN 0.570 nan 8.230 nan 0.000 0.432 279 Y N -3.115 117.211 120.300 0.042 0.000 2.636 279 Y HA 0.400 4.950 4.550 -0.000 0.000 0.260 279 Y C 1.267 177.186 175.900 0.031 0.000 1.177 279 Y CA -0.525 57.601 58.100 0.042 0.000 1.209 279 Y CB -0.224 38.246 38.460 0.017 0.000 1.166 279 Y HN 0.089 nan 8.280 nan 0.000 0.531 280 E N -0.887 119.289 120.200 -0.039 0.000 3.590 280 E HA 0.069 4.419 4.350 -0.000 0.000 0.223 280 E C 1.274 177.860 176.600 -0.024 0.000 1.195 280 E CA 0.630 57.025 56.400 -0.008 0.000 1.670 280 E CB -0.266 29.413 29.700 -0.035 0.000 1.578 280 E HN 0.327 nan 8.360 nan 0.000 0.763 281 C N 1.601 120.872 119.300 -0.049 0.000 2.462 281 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 281 C C 2.427 177.425 174.990 0.013 0.000 1.253 281 C CA 1.003 60.014 59.018 -0.010 0.000 1.713 281 C CB -1.245 26.480 27.740 -0.025 0.000 2.049 281 C HN 0.460 nan 8.230 nan 0.000 0.477 282 N N 0.985 119.693 118.700 0.014 0.000 2.043 282 N HA -0.135 4.604 4.740 -0.000 0.000 0.193 282 N C -1.032 174.512 175.510 0.057 0.000 1.037 282 N CA 1.458 54.538 53.050 0.050 0.000 0.851 282 N CB -0.851 37.679 38.487 0.071 0.000 1.027 282 N HN 0.415 nan 8.380 nan 0.000 0.422 283 P HA -0.127 nan 4.420 nan 0.000 0.215 283 P C 1.195 178.531 177.300 0.060 0.000 1.157 283 P CA 1.250 64.353 63.100 0.005 0.000 0.868 283 P CB 0.087 31.762 31.700 -0.041 0.000 0.788 284 M N -1.491 118.129 119.600 0.033 0.000 2.296 284 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 284 M C 2.006 178.338 176.300 0.054 0.000 1.064 284 M CA 1.351 56.667 55.300 0.026 0.000 1.109 284 M CB -1.849 30.723 32.600 -0.046 0.000 1.396 284 M HN -0.111 nan 8.290 nan 0.000 0.430 285 A N -0.629 122.231 122.820 0.066 0.000 1.872 285 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 285 A C 2.166 179.785 177.584 0.058 0.000 1.187 285 A CA 1.080 53.152 52.037 0.058 0.000 0.614 285 A CB -1.111 17.924 19.000 0.059 0.000 0.826 285 A HN 0.439 nan 8.150 nan 0.000 0.442 286 Y N 0.678 120.973 120.300 -0.009 0.000 2.097 286 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 286 Y C 2.408 178.303 175.900 -0.009 0.000 1.152 286 Y CA 2.177 60.268 58.100 -0.014 0.000 1.136 286 Y CB -0.416 38.022 38.460 -0.037 0.000 0.975 286 Y HN 0.063 nan 8.280 nan 0.000 0.498 287 V N 0.190 120.186 119.914 0.137 0.000 2.332 287 V HA -0.384 3.736 4.120 -0.000 0.000 0.248 287 V C 2.458 178.544 176.094 -0.012 0.000 1.055 287 V CA 2.083 64.425 62.300 0.069 0.000 1.038 287 V CB -0.618 31.293 31.823 0.145 0.000 0.651 287 V HN 0.473 nan 8.190 nan 0.000 0.450 288 M N -0.707 118.893 119.600 -0.001 0.000 2.086 288 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 288 M C 2.207 178.473 176.300 -0.055 0.000 1.067 288 M CA 1.746 57.037 55.300 -0.014 0.000 1.116 288 M CB -1.091 31.514 32.600 0.009 0.000 1.348 288 M HN 0.445 nan 8.290 nan 0.000 0.407 289 E N -0.444 119.698 120.200 -0.096 0.000 2.106 289 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 289 E C 1.946 178.449 176.600 -0.161 0.000 0.984 289 E CA 0.749 57.075 56.400 -0.124 0.000 0.806 289 E CB 0.053 29.664 29.700 -0.148 0.000 0.750 289 E HN 0.272 nan 8.360 nan 0.000 0.458 290 K N 0.242 120.500 120.400 -0.236 0.000 2.211 290 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 290 K C 1.705 178.241 176.600 -0.107 0.000 1.050 290 K CA 0.793 56.956 56.287 -0.206 0.000 0.945 290 K CB -0.060 32.285 32.500 -0.258 0.000 0.732 290 K HN 0.058 nan 8.250 nan 0.000 0.451 291 A N -0.077 122.694 122.820 -0.082 0.000 2.218 291 A HA 0.274 4.594 4.320 -0.000 0.000 0.209 291 A C 1.167 178.722 177.584 -0.048 0.000 1.168 291 A CA 0.938 52.942 52.037 -0.055 0.000 0.804 291 A CB -0.068 18.907 19.000 -0.042 0.000 0.834 291 A HN 0.322 nan 8.150 nan 0.000 0.482 292 G N -2.053 106.715 108.800 -0.053 0.000 2.140 292 G HA2 0.114 4.073 3.960 -0.000 0.000 0.211 292 G HA3 0.114 4.073 3.960 -0.000 0.000 0.211 292 G C 0.510 175.395 174.900 -0.026 0.000 1.013 292 G CA 0.216 45.293 45.100 -0.039 0.000 0.705 292 G HN 1.311 nan 8.290 nan 0.000 0.508 293 G N -1.286 107.498 108.800 -0.026 0.000 3.075 293 G HA2 0.860 4.820 3.960 -0.000 0.000 0.253 293 G HA3 0.860 4.820 3.960 -0.000 0.000 0.253 293 G C -0.456 174.436 174.900 -0.012 0.000 1.353 293 G CA -1.092 44.002 45.100 -0.009 0.000 1.051 293 G HN 0.662 nan 8.290 nan 0.000 0.553 294 L N -0.755 120.468 121.223 -0.001 0.000 2.333 294 L HA 0.775 5.114 4.340 -0.000 0.000 0.263 294 L C -0.327 176.543 176.870 -0.001 0.000 1.014 294 L CA -1.140 53.695 54.840 -0.008 0.000 0.820 294 L CB 2.524 44.576 42.059 -0.011 0.000 1.352 294 L HN 0.670 nan 8.230 nan 0.000 0.421 295 A N 0.795 123.610 122.820 -0.009 0.000 2.476 295 A HA 0.664 4.984 4.320 -0.000 0.000 0.280 295 A C -0.762 176.807 177.584 -0.025 0.000 1.081 295 A CA -0.354 51.683 52.037 -0.001 0.000 0.753 295 A CB 1.721 20.730 19.000 0.016 0.000 1.248 295 A HN 0.565 nan 8.150 nan 0.000 0.424 296 T N 0.034 114.556 114.554 -0.052 0.000 2.916 296 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 296 T C 1.155 175.784 174.700 -0.118 0.000 1.064 296 T CA 0.483 62.527 62.100 -0.092 0.000 1.011 296 T CB 1.522 70.311 68.868 -0.131 0.000 1.152 296 T HN 1.124 nan 8.240 nan 0.000 0.510 297 T N -0.888 113.579 114.554 -0.145 0.000 3.060 297 T HA 0.453 4.803 4.350 -0.000 0.000 0.249 297 T C 1.514 176.036 174.700 -0.296 0.000 1.079 297 T CA 0.968 62.976 62.100 -0.154 0.000 1.013 297 T CB 0.076 68.882 68.868 -0.103 0.000 0.975 297 T HN 1.381 nan 8.240 nan 0.000 0.518 298 G N 2.418 110.953 108.800 -0.441 0.000 2.436 298 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.204 298 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.204 298 G C 0.872 175.401 174.900 -0.619 0.000 1.026 298 G CA 0.429 44.959 45.100 -0.950 0.000 0.658 298 G HN 0.767 nan 8.290 nan 0.000 0.499 299 K N 1.042 121.253 120.400 -0.315 0.000 2.435 299 K HA 0.495 4.815 4.320 -0.000 0.000 0.199 299 K C 0.614 177.154 176.600 -0.100 0.000 1.153 299 K CA 0.967 57.161 56.287 -0.154 0.000 0.974 299 K CB 0.339 32.794 32.500 -0.075 0.000 0.997 299 K HN 0.699 nan 8.250 nan 0.000 0.547 300 E N -0.012 120.126 120.200 -0.103 0.000 2.413 300 E HA 0.609 4.959 4.350 -0.000 0.000 0.277 300 E C -1.391 175.171 176.600 -0.063 0.000 0.958 300 E CA -1.381 54.980 56.400 -0.065 0.000 0.779 300 E CB 1.437 31.112 29.700 -0.043 0.000 1.278 300 E HN 0.062 nan 8.360 nan 0.000 0.456 301 A N 1.538 124.333 122.820 -0.041 0.000 2.450 301 A HA 0.304 4.623 4.320 -0.000 0.000 0.255 301 A C 1.087 178.661 177.584 -0.016 0.000 1.096 301 A CA -0.478 51.542 52.037 -0.029 0.000 0.778 301 A CB 0.554 19.544 19.000 -0.017 0.000 1.031 301 A HN 0.522 nan 8.150 nan 0.000 0.494 302 V N 3.380 123.287 119.914 -0.012 0.000 2.392 302 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 302 V C 2.257 178.366 176.094 0.025 0.000 1.059 302 V CA 2.182 64.483 62.300 0.002 0.000 1.051 302 V CB -0.969 30.860 31.823 0.009 0.000 0.658 302 V HN 0.840 nan 8.190 nan 0.000 0.455 303 L N -0.212 121.035 121.223 0.039 0.000 2.291 303 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 303 L C 1.927 178.835 176.870 0.063 0.000 1.120 303 L CA 1.002 55.884 54.840 0.071 0.000 0.799 303 L CB -0.529 41.584 42.059 0.090 0.000 0.925 303 L HN 0.360 nan 8.230 nan 0.000 0.446 304 D N 0.103 120.524 120.400 0.036 0.000 2.348 304 D HA 0.132 4.771 4.640 -0.000 0.000 0.211 304 D C 0.961 177.273 176.300 0.019 0.000 0.998 304 D CA 0.303 54.320 54.000 0.028 0.000 0.873 304 D CB 0.278 41.087 40.800 0.015 0.000 0.925 304 D HN 0.244 nan 8.370 nan 0.000 0.524 305 I N 1.336 121.915 120.570 0.015 0.000 2.710 305 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 305 I C 0.291 176.410 176.117 0.004 0.000 1.181 305 I CA -0.079 61.223 61.300 0.003 0.000 1.430 305 I CB 0.858 38.855 38.000 -0.005 0.000 1.367 305 I HN -0.347 nan 8.210 nan 0.000 0.577 306 V N 7.670 127.581 119.914 -0.006 0.000 2.333 306 V HA 0.245 4.364 4.120 -0.000 0.000 0.274 306 V C -2.011 174.068 176.094 -0.025 0.000 1.028 306 V CA -1.613 60.679 62.300 -0.015 0.000 0.851 306 V CB 0.763 32.576 31.823 -0.016 0.000 1.000 306 V HN 0.625 nan 8.190 nan 0.000 0.456 307 P HA 0.210 nan 4.420 nan 0.000 0.269 307 P C 0.753 178.025 177.300 -0.046 0.000 1.209 307 P CA -0.019 63.054 63.100 -0.045 0.000 0.776 307 P CB 0.652 32.316 31.700 -0.061 0.000 0.876 308 T N -2.918 111.611 114.554 -0.041 0.000 2.959 308 T HA 0.227 4.577 4.350 -0.000 0.000 0.254 308 T C -0.051 174.626 174.700 -0.037 0.000 1.003 308 T CA 0.031 62.110 62.100 -0.035 0.000 0.950 308 T CB -0.012 68.842 68.868 -0.024 0.000 1.090 308 T HN 0.399 nan 8.240 nan 0.000 0.503 309 D N 0.421 120.795 120.400 -0.043 0.000 2.857 309 D HA 0.375 5.015 4.640 -0.000 0.000 0.227 309 D C 1.092 177.344 176.300 -0.080 0.000 1.192 309 D CA -0.858 53.115 54.000 -0.045 0.000 0.857 309 D CB 1.550 42.342 40.800 -0.013 0.000 1.645 309 D HN 0.186 nan 8.370 nan 0.000 0.482 310 I N 0.385 120.874 120.570 -0.134 0.000 2.454 310 I HA -0.035 4.135 4.170 -0.000 0.000 0.254 310 I C 0.438 176.380 176.117 -0.292 0.000 1.156 310 I CA 0.982 62.145 61.300 -0.228 0.000 1.433 310 I CB -0.120 37.696 38.000 -0.306 0.000 1.082 310 I HN 0.306 nan 8.210 nan 0.000 0.432 311 H N 2.162 121.257 119.070 0.042 0.000 2.503 311 H HA 0.322 4.877 4.556 -0.000 0.000 0.296 311 H C 0.017 175.323 175.328 -0.036 0.000 1.097 311 H CA -0.281 55.794 56.048 0.045 0.000 1.055 311 H CB -0.204 29.610 29.762 0.087 0.000 1.580 311 H HN 0.552 nan 8.280 nan 0.000 0.546 312 Q N 1.624 121.417 119.800 -0.012 0.000 2.364 312 Q HA 0.145 4.485 4.340 -0.000 0.000 0.267 312 Q C -0.313 175.643 176.000 -0.072 0.000 0.999 312 Q CA -0.175 55.608 55.803 -0.034 0.000 0.886 312 Q CB 0.866 29.575 28.738 -0.049 0.000 1.243 312 Q HN 0.374 nan 8.270 nan 0.000 0.415 313 R N 1.224 121.692 120.500 -0.054 0.000 2.674 313 R HA 0.819 5.159 4.340 -0.000 0.000 0.266 313 R C -1.174 175.088 176.300 -0.064 0.000 1.016 313 R CA -0.428 55.627 56.100 -0.074 0.000 1.062 313 R CB 1.757 32.021 30.300 -0.060 0.000 1.142 313 R HN 0.676 nan 8.270 nan 0.000 0.517 314 A N 1.728 124.506 122.820 -0.071 0.000 2.577 314 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 314 A C -2.755 174.806 177.584 -0.039 0.000 1.060 314 A CA -1.504 50.504 52.037 -0.049 0.000 0.697 314 A CB 1.574 20.545 19.000 -0.047 0.000 1.281 314 A HN 0.480 nan 8.150 nan 0.000 0.402 315 P HA 0.621 nan 4.420 nan 0.000 0.274 315 P C -0.612 176.684 177.300 -0.007 0.000 1.246 315 P CA -0.134 62.968 63.100 0.004 0.000 0.795 315 P CB 1.423 33.123 31.700 -0.000 0.000 1.006 316 I N 0.144 120.723 120.570 0.016 0.000 2.841 316 I HA 0.459 4.629 4.170 -0.000 0.000 0.298 316 I C -1.582 174.530 176.117 -0.009 0.000 1.304 316 I CA -1.114 60.196 61.300 0.016 0.000 1.019 316 I CB 1.814 39.860 38.000 0.077 0.000 1.282 316 I HN 0.176 nan 8.210 nan 0.000 0.432 317 I N 7.710 128.263 120.570 -0.028 0.000 2.548 317 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 317 I C -1.541 174.584 176.117 0.013 0.000 1.103 317 I CA -0.587 60.679 61.300 -0.057 0.000 1.049 317 I CB 1.855 39.766 38.000 -0.148 0.000 1.232 317 I HN 0.346 nan 8.210 nan 0.000 0.429 318 L N 4.124 125.407 121.223 0.100 0.000 2.424 318 L HA 1.157 5.497 4.340 -0.000 0.000 0.258 318 L C -0.136 176.812 176.870 0.131 0.000 0.995 318 L CA -0.308 54.598 54.840 0.110 0.000 0.821 318 L CB 1.651 43.793 42.059 0.139 0.000 1.383 318 L HN 0.738 nan 8.230 nan 0.000 0.410 319 G N -0.495 108.357 108.800 0.087 0.000 2.398 319 G HA2 0.278 4.238 3.960 -0.000 0.000 0.251 319 G HA3 0.278 4.238 3.960 -0.000 0.000 0.251 319 G C -1.312 173.627 174.900 0.064 0.000 1.277 319 G CA -0.360 44.796 45.100 0.093 0.000 0.927 319 G HN 0.754 nan 8.290 nan 0.000 0.477 320 S N 2.894 118.641 115.700 0.077 0.000 2.560 320 S HA 0.332 4.802 4.470 -0.000 0.000 0.284 320 S C -0.682 173.954 174.600 0.060 0.000 1.327 320 S CA 0.005 58.242 58.200 0.062 0.000 1.055 320 S CB 1.673 64.919 63.200 0.076 0.000 0.868 320 S HN 0.510 nan 8.310 nan 0.000 0.506 321 P HA -0.190 nan 4.420 nan 0.000 0.215 321 P C 0.842 178.171 177.300 0.048 0.000 1.157 321 P CA 1.387 64.507 63.100 0.033 0.000 0.874 321 P CB 0.153 31.865 31.700 0.020 0.000 0.790 322 E N -0.540 119.699 120.200 0.065 0.000 2.204 322 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 322 E C 1.632 178.302 176.600 0.117 0.000 0.989 322 E CA 0.803 57.252 56.400 0.082 0.000 0.824 322 E CB -0.265 29.486 29.700 0.085 0.000 0.756 322 E HN 0.370 nan 8.360 nan 0.000 0.477 323 D N 0.134 120.622 120.400 0.147 0.000 2.201 323 D HA -0.057 4.583 4.640 -0.000 0.000 0.209 323 D C 2.128 178.497 176.300 0.115 0.000 0.961 323 D CA 0.539 54.667 54.000 0.213 0.000 0.861 323 D CB 0.072 41.052 40.800 0.299 0.000 0.997 323 D HN 0.003 nan 8.370 nan 0.000 0.486 324 V N 1.358 121.305 119.914 0.054 0.000 2.407 324 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 324 V C 2.514 178.597 176.094 -0.017 0.000 1.055 324 V CA 1.720 64.007 62.300 -0.021 0.000 1.049 324 V CB -0.674 31.142 31.823 -0.012 0.000 0.662 324 V HN 0.202 nan 8.190 nan 0.000 0.455 325 T N -0.668 113.900 114.554 0.023 0.000 2.708 325 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 325 T C 1.883 176.614 174.700 0.051 0.000 1.037 325 T CA 1.861 63.978 62.100 0.029 0.000 1.146 325 T CB -0.204 68.686 68.868 0.038 0.000 0.865 325 T HN 0.609 nan 8.240 nan 0.000 0.435 326 E N 0.258 120.512 120.200 0.090 0.000 2.058 326 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 326 E C 2.174 178.867 176.600 0.156 0.000 0.997 326 E CA 1.068 57.551 56.400 0.138 0.000 0.801 326 E CB -0.187 29.639 29.700 0.210 0.000 0.746 326 E HN 0.274 nan 8.360 nan 0.000 0.450 327 L N 0.868 122.134 121.223 0.072 0.000 2.046 327 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 327 L C 2.160 179.100 176.870 0.116 0.000 1.077 327 L CA 1.451 56.270 54.840 -0.036 0.000 0.747 327 L CB -0.384 41.394 42.059 -0.469 0.000 0.896 327 L HN 0.220 nan 8.230 nan 0.000 0.432 328 L N -0.677 120.573 121.223 0.045 0.000 2.042 328 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 328 L C 2.565 179.502 176.870 0.112 0.000 1.076 328 L CA 1.665 56.536 54.840 0.051 0.000 0.749 328 L CB -0.581 41.467 42.059 -0.018 0.000 0.893 328 L HN 0.390 nan 8.230 nan 0.000 0.432 329 E N 0.286 120.540 120.200 0.090 0.000 2.049 329 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 329 E C 2.209 178.878 176.600 0.116 0.000 1.007 329 E CA 1.607 58.061 56.400 0.090 0.000 0.809 329 E CB -0.198 29.547 29.700 0.076 0.000 0.749 329 E HN 0.484 nan 8.360 nan 0.000 0.450 330 I N 0.046 120.687 120.570 0.119 0.000 2.264 330 I HA -0.293 3.876 4.170 -0.000 0.000 0.248 330 I C 2.065 178.214 176.117 0.054 0.000 1.111 330 I CA 1.220 62.571 61.300 0.085 0.000 1.382 330 I CB -0.318 37.697 38.000 0.026 0.000 1.060 330 I HN 0.143 nan 8.210 nan 0.000 0.418 331 Y N 1.032 121.315 120.300 -0.029 0.000 2.421 331 Y HA -0.214 4.336 4.550 -0.000 0.000 0.292 331 Y C 2.661 178.582 175.900 0.035 0.000 1.136 331 Y CA 1.321 59.401 58.100 -0.033 0.000 1.255 331 Y CB -0.162 38.264 38.460 -0.057 0.000 0.991 331 Y HN 0.241 nan 8.280 nan 0.000 0.552 332 Q N -0.258 119.658 119.800 0.193 0.000 2.163 332 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 332 Q C 2.204 178.276 176.000 0.121 0.000 0.954 332 Q CA 1.009 56.891 55.803 0.132 0.000 0.851 332 Q CB -0.091 28.702 28.738 0.091 0.000 0.928 332 Q HN 0.370 nan 8.270 nan 0.000 0.459 333 K N 0.663 121.152 120.400 0.148 0.000 2.103 333 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 333 K C 0.918 177.558 176.600 0.067 0.000 1.048 333 K CA 1.230 57.587 56.287 0.116 0.000 0.930 333 K CB 0.013 32.615 32.500 0.170 0.000 0.716 333 K HN 0.376 nan 8.250 nan 0.000 0.444 334 H N 0.121 119.181 119.070 -0.016 0.000 2.537 334 H HA 0.231 4.787 4.556 -0.000 0.000 0.295 334 H C 0.299 175.623 175.328 -0.006 0.000 1.054 334 H CA -0.362 55.668 56.048 -0.030 0.000 1.156 334 H CB 0.267 29.980 29.762 -0.081 0.000 1.468 334 H HN 0.254 nan 8.280 nan 0.000 0.551 335 A N 1.416 124.299 122.820 0.105 0.000 2.567 335 A HA 0.321 4.641 4.320 -0.000 0.000 0.236 335 A C 0.653 178.275 177.584 0.063 0.000 1.088 335 A CA 0.279 52.368 52.037 0.086 0.000 0.776 335 A CB 0.129 19.164 19.000 0.058 0.000 1.033 335 A HN 0.463 nan 8.150 nan 0.000 0.513 336 A N 0.889 123.744 122.820 0.059 0.000 2.303 336 A HA 0.717 5.036 4.320 -0.000 0.000 0.317 336 A C 0.145 177.747 177.584 0.029 0.000 1.149 336 A CA 0.072 52.135 52.037 0.044 0.000 0.822 336 A CB 0.455 19.483 19.000 0.047 0.000 1.131 336 A HN 1.260 nan 8.150 nan 0.000 0.493 337 K N 0.000 120.413 120.400 0.021 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.296 56.287 0.014 0.000 0.838 337 K CB 0.000 32.506 32.500 0.011 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543