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 2w41_1_B DATA FIRST_RESID -5 DATA SEQUENCE ISEFGSMNVI LSIDQSTQST KVFFYDEELN IVHSNNLNHE QKCLKPGWYE DATA SEQUENCE HDPIEIMTNL YNLMNEGIKV LKDKYTSVII KCIGITNQRE TVIIWDRITG DATA SEQUENCE KPLYNAIVWL DTRVEELVTE FSAKYNNNDI QKKTGTYFNT YFSAFKILWL DATA SEQUENCE IQNNPEIKQK IDDGTAVIGN INTWLIFNLT KGNCYTDVTN ASRTLLMDIN DATA SEQUENCE TLQWDEKMCK IFNITNMSVL PEIKSNCSNF GLVKSEHVPD YLNIPITGCI DATA SEQUENCE GDQQSACIGQ AIFDEGEAKC TYGTGVFLLI NTGEKVVYST CGLITTICYK DATA SEQUENCE FNDNDKPKYA LEGSIGTAGS GVSWLLKNKL IDDPSEASDI MEKCENTTGV DATA SEQUENCE IFVPAFSGLY APRWRSDARA SIYGMTFNTE RSHIVRALLE GIAFQLNEIV DATA SEQUENCE DSLTSDMGIE MLHVLRCDGG MTKNKPFMQF NSDIINTKIE VSKYKEVTSL DATA SEQUENCE GAAVLAGLEV KIWDSLDSVK SLLRRSDAVF HSKMDDKKRK KKTSEWNKAV DATA SEQUENCE ERTLIQL 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 -5 I HA 0.000 nan 4.170 nan 0.000 0.288 -5 I C 0.000 175.981 176.117 -0.227 0.000 1.063 -5 I CA 0.000 61.209 61.300 -0.151 0.000 1.566 -5 I CB 0.000 37.927 38.000 -0.121 0.000 1.214 -4 S N 2.463 118.041 115.700 -0.204 0.000 2.516 -4 S HA 0.556 5.027 4.470 0.002 0.000 0.268 -4 S C 0.162 174.618 174.600 -0.241 0.000 1.251 -4 S CA -0.126 57.930 58.200 -0.241 0.000 1.153 -4 S CB 0.417 63.528 63.200 -0.149 0.000 1.009 -4 S HN 0.457 nan 8.310 nan 0.000 0.479 -3 E N 1.248 121.201 120.200 -0.413 0.000 2.759 -3 E HA 0.140 4.491 4.350 0.002 0.000 0.220 -3 E C -0.823 175.691 176.600 -0.143 0.000 0.974 -3 E CA -0.371 55.855 56.400 -0.291 0.000 1.148 -3 E CB -0.124 29.389 29.700 -0.312 0.000 1.059 -3 E HN 0.554 nan 8.360 nan 0.000 0.493 -2 F N 2.309 122.172 119.950 -0.145 0.000 2.663 -2 F HA 0.430 4.957 4.527 0.002 0.000 0.299 -2 F C 1.465 177.292 175.800 0.045 0.000 1.143 -2 F CA 0.208 58.123 58.000 -0.141 0.000 1.387 -2 F CB 0.155 38.921 39.000 -0.390 0.000 1.019 -2 F HN 0.261 nan 8.300 nan 0.000 0.523 -1 G N -0.129 108.810 108.800 0.231 0.000 2.584 -1 G HA2 -0.215 3.745 3.960 0.002 0.000 0.229 -1 G HA3 -0.215 3.745 3.960 0.002 0.000 0.229 -1 G C -0.155 174.892 174.900 0.244 0.000 1.320 -1 G CA -0.589 44.634 45.100 0.205 0.000 0.891 -1 G HN 0.186 nan 8.290 nan 0.000 0.573 0 S N -0.381 115.412 115.700 0.155 0.000 2.565 0 S HA 0.604 5.075 4.470 0.002 0.000 0.276 0 S C 0.198 174.810 174.600 0.020 0.000 1.326 0 S CA 0.821 59.069 58.200 0.081 0.000 1.045 0 S CB 1.201 64.425 63.200 0.039 0.000 0.918 0 S HN 1.059 nan 8.310 nan 0.000 0.505 1 M N 4.446 123.990 119.600 -0.093 0.000 2.150 1 M HA 0.361 4.842 4.480 0.002 0.000 0.255 1 M C -1.968 174.244 176.300 -0.147 0.000 0.963 1 M CA -0.721 54.428 55.300 -0.251 0.000 1.033 1 M CB 0.861 33.035 32.600 -0.711 0.000 2.007 1 M HN 0.319 nan 8.290 nan 0.000 0.462 2 N N 3.577 122.224 118.700 -0.087 0.000 2.422 2 N HA 0.606 5.346 4.740 0.002 0.000 0.264 2 N C -0.758 174.746 175.510 -0.011 0.000 1.063 2 N CA -0.210 52.810 53.050 -0.049 0.000 0.959 2 N CB 1.329 39.787 38.487 -0.048 0.000 1.087 2 N HN 0.580 nan 8.380 nan 0.000 0.483 3 V N -0.282 119.651 119.914 0.033 0.000 2.914 3 V HA 0.664 4.785 4.120 0.002 0.000 0.314 3 V C -0.237 175.942 176.094 0.141 0.000 1.084 3 V CA -1.042 61.332 62.300 0.123 0.000 0.963 3 V CB 1.764 33.716 31.823 0.215 0.000 1.025 3 V HN 0.408 nan 8.190 nan 0.000 0.432 4 I N 3.698 124.381 120.570 0.187 0.000 2.321 4 I HA 0.378 4.549 4.170 0.002 0.000 0.291 4 I C -0.446 175.784 176.117 0.189 0.000 0.998 4 I CA -0.673 60.724 61.300 0.163 0.000 1.227 4 I CB 1.586 39.675 38.000 0.148 0.000 1.368 4 I HN 0.565 nan 8.210 nan 0.000 0.466 5 L N 6.408 127.697 121.223 0.109 0.000 2.361 5 L HA 0.277 4.618 4.340 0.002 0.000 0.278 5 L C 0.175 177.046 176.870 0.002 0.000 1.113 5 L CA 0.753 55.563 54.840 -0.051 0.000 0.849 5 L CB 1.035 43.061 42.059 -0.056 0.000 1.155 5 L HN 0.581 nan 8.230 nan 0.000 0.452 6 S N 6.018 121.743 115.700 0.041 0.000 2.566 6 S HA 0.594 5.065 4.470 0.002 0.000 0.324 6 S C -0.394 174.257 174.600 0.085 0.000 1.081 6 S CA -0.670 57.582 58.200 0.086 0.000 1.105 6 S CB 0.129 63.428 63.200 0.164 0.000 0.981 6 S HN 0.516 nan 8.310 nan 0.000 0.464 7 I N 4.258 124.837 120.570 0.015 0.000 2.325 7 I HA 0.286 4.457 4.170 0.002 0.000 0.291 7 I C -0.104 176.043 176.117 0.050 0.000 1.019 7 I CA -0.304 61.004 61.300 0.013 0.000 1.302 7 I CB 0.986 38.957 38.000 -0.048 0.000 1.401 7 I HN 0.496 nan 8.210 nan 0.000 0.485 8 D N 6.599 127.066 120.400 0.112 0.000 2.477 8 D HA 0.056 4.697 4.640 0.002 0.000 0.239 8 D C -0.436 175.915 176.300 0.084 0.000 1.102 8 D CA -0.462 53.600 54.000 0.102 0.000 0.901 8 D CB 0.804 41.711 40.800 0.178 0.000 1.026 8 D HN 0.260 nan 8.370 nan 0.000 0.515 9 Q N 2.566 122.395 119.800 0.047 0.000 2.423 9 Q HA 0.191 4.532 4.340 0.002 0.000 0.235 9 Q C -0.497 175.554 176.000 0.084 0.000 1.100 9 Q CA 0.030 55.864 55.803 0.052 0.000 0.908 9 Q CB 0.632 29.382 28.738 0.020 0.000 1.312 9 Q HN 0.355 nan 8.270 nan 0.000 0.497 10 S N 1.278 117.055 115.700 0.128 0.000 2.686 10 S HA 0.283 4.753 4.470 0.002 0.000 0.270 10 S C 1.227 175.966 174.600 0.231 0.000 1.194 10 S CA -0.299 57.990 58.200 0.148 0.000 0.990 10 S CB 0.927 64.208 63.200 0.135 0.000 1.029 10 S HN 0.665 nan 8.310 nan 0.000 0.560 11 T N 1.599 116.316 114.554 0.272 0.000 2.684 11 T HA -0.126 4.225 4.350 0.002 0.000 0.267 11 T C 1.747 176.587 174.700 0.232 0.000 1.036 11 T CA 1.591 63.927 62.100 0.393 0.000 1.148 11 T CB -0.301 68.835 68.868 0.447 0.000 0.863 11 T HN 0.466 nan 8.240 nan 0.000 0.436 12 Q N 0.660 120.510 119.800 0.083 0.000 2.204 12 Q HA 0.142 4.483 4.340 0.002 0.000 0.198 12 Q C 0.893 176.659 176.000 -0.390 0.000 0.946 12 Q CA 0.493 56.240 55.803 -0.093 0.000 0.859 12 Q CB 0.452 29.201 28.738 0.018 0.000 0.946 12 Q HN 0.613 nan 8.270 nan 0.000 0.474 13 S N -2.723 112.885 115.700 -0.153 0.000 2.688 13 S HA 0.631 5.102 4.470 0.002 0.000 0.275 13 S C -0.889 173.798 174.600 0.145 0.000 1.175 13 S CA -0.918 57.242 58.200 -0.067 0.000 0.818 13 S CB 1.655 64.833 63.200 -0.035 0.000 1.157 13 S HN -0.088 nan 8.310 nan 0.000 0.482 14 T N 1.518 116.148 114.554 0.127 0.000 2.786 14 T HA 0.567 4.918 4.350 0.002 0.000 0.283 14 T C -0.916 173.802 174.700 0.030 0.000 0.992 14 T CA -0.613 61.536 62.100 0.082 0.000 0.954 14 T CB 0.923 69.820 68.868 0.048 0.000 0.934 14 T HN 0.542 nan 8.240 nan 0.000 0.440 15 K N 1.917 122.341 120.400 0.040 0.000 2.207 15 K HA 0.715 5.036 4.320 0.002 0.000 0.255 15 K C -0.528 176.031 176.600 -0.069 0.000 0.941 15 K CA -0.948 55.322 56.287 -0.027 0.000 0.825 15 K CB 1.940 34.517 32.500 0.128 0.000 1.119 15 K HN 0.473 nan 8.250 nan 0.000 0.430 16 V N -0.202 119.560 119.914 -0.254 0.000 2.448 16 V HA 0.623 4.744 4.120 0.002 0.000 0.295 16 V C -1.113 174.665 176.094 -0.527 0.000 1.025 16 V CA -0.813 61.324 62.300 -0.272 0.000 0.859 16 V CB 0.612 32.305 31.823 -0.216 0.000 0.988 16 V HN 0.535 nan 8.190 nan 0.000 0.431 17 F N 4.303 124.130 119.950 -0.205 0.000 2.449 17 F HA 0.685 5.213 4.527 0.001 0.000 0.342 17 F C -0.396 175.256 175.800 -0.248 0.000 1.127 17 F CA -0.626 57.282 58.000 -0.153 0.000 0.975 17 F CB 1.925 40.928 39.000 0.005 0.000 1.146 17 F HN 0.431 nan 8.300 nan 0.000 0.444 18 F N 3.644 123.653 119.950 0.100 0.000 2.313 18 F HA 0.355 4.882 4.527 0.001 0.000 0.369 18 F C -0.503 175.336 175.800 0.065 0.000 1.109 18 F CA -0.898 57.185 58.000 0.139 0.000 1.132 18 F CB 0.166 39.248 39.000 0.137 0.000 1.291 18 F HN 0.333 nan 8.300 nan 0.000 0.496 19 Y N 1.964 122.418 120.300 0.257 0.000 2.308 19 Y HA 0.230 4.781 4.550 0.001 0.000 0.329 19 Y C 0.666 176.671 175.900 0.175 0.000 1.111 19 Y CA -0.989 57.236 58.100 0.208 0.000 1.179 19 Y CB 0.725 39.285 38.460 0.167 0.000 1.201 19 Y HN 0.566 nan 8.280 nan 0.000 0.483 20 D N 0.052 120.624 120.400 0.286 0.000 2.440 20 D HA 0.035 4.676 4.640 0.002 0.000 0.269 20 D C 0.049 176.499 176.300 0.249 0.000 1.249 20 D CA -0.316 53.802 54.000 0.197 0.000 1.055 20 D CB 0.443 41.314 40.800 0.119 0.000 1.104 20 D HN 0.630 nan 8.370 nan 0.000 0.561 21 E N -1.288 119.020 120.200 0.180 0.000 2.489 21 E HA 0.010 4.361 4.350 0.002 0.000 0.193 21 E C 0.398 177.253 176.600 0.425 0.000 1.057 21 E CA 0.235 56.779 56.400 0.238 0.000 0.866 21 E CB 0.066 29.764 29.700 -0.004 0.000 0.916 21 E HN 0.368 nan 8.360 nan 0.000 0.500 22 E N 0.163 120.541 120.200 0.297 0.000 2.474 22 E HA 0.163 4.514 4.350 0.002 0.000 0.195 22 E C 0.117 176.865 176.600 0.247 0.000 1.039 22 E CA -0.029 56.521 56.400 0.250 0.000 0.881 22 E CB 0.133 29.936 29.700 0.171 0.000 0.970 22 E HN 0.107 nan 8.360 nan 0.000 0.486 23 L N 0.340 121.755 121.223 0.320 0.000 3.898 23 L HA -0.272 4.069 4.340 0.002 0.000 0.407 23 L C -0.698 176.438 176.870 0.444 0.000 1.207 23 L CA -0.035 55.029 54.840 0.374 0.000 0.931 23 L CB -2.199 39.938 42.059 0.129 0.000 2.014 23 L HN 0.160 nan 8.230 nan 0.000 0.858 24 N N 0.299 119.196 118.700 0.329 0.000 2.524 24 N HA 0.567 5.308 4.740 0.002 0.000 0.283 24 N C 0.156 175.736 175.510 0.116 0.000 1.142 24 N CA -0.616 52.570 53.050 0.228 0.000 0.984 24 N CB 1.017 39.598 38.487 0.157 0.000 1.155 24 N HN 0.178 nan 8.380 nan 0.000 0.467 25 I N 2.831 123.393 120.570 -0.014 0.000 2.389 25 I HA -0.037 4.134 4.170 0.002 0.000 0.295 25 I C 1.546 177.682 176.117 0.031 0.000 1.117 25 I CA -0.314 60.891 61.300 -0.159 0.000 1.317 25 I CB 0.319 38.255 38.000 -0.106 0.000 1.431 25 I HN 0.532 nan 8.210 nan 0.000 0.521 26 V N 3.021 122.986 119.914 0.084 0.000 2.548 26 V HA -0.010 4.110 4.120 0.002 0.000 0.249 26 V C 0.811 177.042 176.094 0.227 0.000 1.055 26 V CA 1.033 63.420 62.300 0.145 0.000 1.065 26 V CB -0.598 31.287 31.823 0.103 0.000 0.681 26 V HN 0.812 nan 8.190 nan 0.000 0.462 27 H N -0.146 118.997 119.070 0.122 0.000 3.085 27 H HA 0.578 5.135 4.556 0.001 0.000 0.356 27 H C -1.521 173.912 175.328 0.175 0.000 1.178 27 H CA 0.205 56.324 56.048 0.118 0.000 1.214 27 H CB 2.262 32.038 29.762 0.023 0.000 1.881 27 H HN 0.509 nan 8.280 nan 0.000 0.538 28 S N 4.226 119.633 115.700 -0.488 0.000 2.588 28 S HA 0.550 5.021 4.470 0.002 0.000 0.275 28 S C -1.247 172.973 174.600 -0.634 0.000 1.130 28 S CA -0.916 56.930 58.200 -0.589 0.000 0.855 28 S CB 2.838 65.579 63.200 -0.765 0.000 1.116 28 S HN 0.706 nan 8.310 nan 0.000 0.472 29 N N 0.529 118.948 118.700 -0.469 0.000 2.825 29 N HA 0.594 5.335 4.740 0.002 0.000 0.253 29 N C -2.063 173.320 175.510 -0.211 0.000 1.426 29 N CA -0.363 52.527 53.050 -0.267 0.000 0.851 29 N CB 2.131 40.541 38.487 -0.129 0.000 1.470 29 N HN 1.013 nan 8.380 nan 0.000 0.517 30 N N 0.453 119.086 118.700 -0.112 0.000 2.927 30 N HA 0.455 5.196 4.740 0.002 0.000 0.248 30 N C -1.968 173.527 175.510 -0.025 0.000 1.443 30 N CA -0.424 52.584 53.050 -0.069 0.000 0.870 30 N CB 1.210 39.660 38.487 -0.063 0.000 1.444 30 N HN 0.447 nan 8.380 nan 0.000 0.519 31 L N 1.126 122.346 121.223 -0.005 0.000 2.580 31 L HA 0.324 4.665 4.340 0.002 0.000 0.266 31 L C -0.805 176.072 176.870 0.012 0.000 0.955 31 L CA -0.866 53.979 54.840 0.008 0.000 0.886 31 L CB 1.751 43.823 42.059 0.021 0.000 1.263 31 L HN 0.509 nan 8.230 nan 0.000 0.406 32 N N 2.733 121.419 118.700 -0.024 0.000 2.305 32 N HA 0.108 4.849 4.740 0.002 0.000 0.232 32 N C -0.588 174.891 175.510 -0.052 0.000 1.274 32 N CA 0.322 53.315 53.050 -0.095 0.000 0.870 32 N CB 0.280 38.718 38.487 -0.081 0.000 1.105 32 N HN 0.525 nan 8.380 nan 0.000 0.436 33 H N -2.038 117.016 119.070 -0.028 0.000 2.865 33 H HA 0.379 4.936 4.556 0.002 0.000 0.372 33 H C -0.821 174.508 175.328 0.001 0.000 1.173 33 H CA -0.848 55.179 56.048 -0.034 0.000 1.147 33 H CB 1.164 30.874 29.762 -0.087 0.000 1.805 33 H HN 0.490 nan 8.280 nan 0.000 0.553 34 E N 1.296 121.590 120.200 0.156 0.000 2.316 34 E HA -0.001 4.350 4.350 0.002 0.000 0.275 34 E C -0.568 176.161 176.600 0.216 0.000 1.029 34 E CA -0.612 55.856 56.400 0.113 0.000 0.871 34 E CB 0.649 30.399 29.700 0.082 0.000 1.022 34 E HN 0.377 nan 8.360 nan 0.000 0.418 35 Q N 4.097 123.975 119.800 0.130 0.000 2.472 35 Q HA 0.130 4.471 4.340 0.002 0.000 0.227 35 Q C -0.791 175.152 176.000 -0.096 0.000 1.156 35 Q CA 0.098 55.977 55.803 0.125 0.000 0.924 35 Q CB 0.499 29.264 28.738 0.045 0.000 1.354 35 Q HN 0.300 nan 8.270 nan 0.000 0.525 36 K N 1.879 122.258 120.400 -0.035 0.000 2.250 36 K HA 0.257 4.578 4.320 0.002 0.000 0.285 36 K C -0.434 176.074 176.600 -0.153 0.000 1.097 36 K CA -0.229 56.017 56.287 -0.068 0.000 0.913 36 K CB 0.406 32.915 32.500 0.015 0.000 1.179 36 K HN 0.475 nan 8.250 nan 0.000 0.462 37 C N 4.953 124.133 119.300 -0.199 0.000 2.364 37 C HA 0.163 4.624 4.460 0.002 0.000 0.405 37 C C 2.065 177.019 174.990 -0.061 0.000 1.122 37 C CA -0.825 58.097 59.018 -0.160 0.000 1.601 37 C CB -1.879 25.706 27.740 -0.259 0.000 1.601 37 C HN 0.965 nan 8.230 nan 0.000 0.509 38 L N 1.702 122.930 121.223 0.009 0.000 1.988 38 L HA -0.175 4.166 4.340 0.002 0.000 0.240 38 L C 1.826 178.599 176.870 -0.162 0.000 1.096 38 L CA 1.786 56.592 54.840 -0.056 0.000 0.827 38 L CB -0.114 41.933 42.059 -0.020 0.000 0.916 38 L HN 0.629 nan 8.230 nan 0.000 0.440 39 K N 0.154 120.359 120.400 -0.325 0.000 2.240 39 K HA 0.390 4.711 4.320 0.002 0.000 0.237 39 K C -2.590 173.894 176.600 -0.192 0.000 1.027 39 K CA -1.842 54.245 56.287 -0.332 0.000 0.937 39 K CB -0.021 32.160 32.500 -0.532 0.000 1.171 39 K HN -0.007 nan 8.250 nan 0.000 0.479 40 P HA 0.071 nan 4.420 nan 0.000 0.269 40 P C 0.479 177.814 177.300 0.057 0.000 1.209 40 P CA 0.977 64.058 63.100 -0.031 0.000 0.776 40 P CB 0.355 32.039 31.700 -0.026 0.000 0.876 41 G N -0.450 108.408 108.800 0.096 0.000 2.234 41 G HA2 -0.221 3.740 3.960 0.002 0.000 0.260 41 G HA3 -0.221 3.740 3.960 0.002 0.000 0.260 41 G C -0.388 174.644 174.900 0.220 0.000 0.987 41 G CA -0.403 44.782 45.100 0.141 0.000 0.625 41 G HN 0.355 nan 8.290 nan 0.000 0.532 42 W N -0.078 121.173 121.300 -0.081 0.000 2.375 42 W HA 0.789 5.450 4.660 0.001 0.000 0.336 42 W C 0.098 176.587 176.519 -0.050 0.000 1.160 42 W CA -0.786 56.502 57.345 -0.096 0.000 1.266 42 W CB 0.479 29.880 29.460 -0.098 0.000 1.195 42 W HN 0.149 nan 8.180 nan 0.000 0.599 43 Y N 1.771 122.054 120.300 -0.028 0.000 2.262 43 Y HA 0.183 4.734 4.550 0.001 0.000 0.317 43 Y C -0.543 175.224 175.900 -0.221 0.000 1.230 43 Y CA -0.656 57.367 58.100 -0.128 0.000 1.166 43 Y CB 0.887 39.225 38.460 -0.204 0.000 1.254 43 Y HN 0.460 nan 8.280 nan 0.000 0.405 44 E N 3.496 123.741 120.200 0.075 0.000 2.416 44 E HA 0.470 4.821 4.350 0.002 0.000 0.273 44 E C -1.610 174.954 176.600 -0.060 0.000 0.935 44 E CA -1.240 55.131 56.400 -0.047 0.000 0.784 44 E CB 3.070 32.768 29.700 -0.003 0.000 1.301 44 E HN 0.595 nan 8.360 nan 0.000 0.454 45 H N -0.322 118.793 119.070 0.076 0.000 2.821 45 H HA 0.193 4.750 4.556 0.001 0.000 0.373 45 H C -1.236 174.070 175.328 -0.036 0.000 1.165 45 H CA -1.036 55.045 56.048 0.055 0.000 1.154 45 H CB 1.939 31.715 29.762 0.022 0.000 1.765 45 H HN 0.335 nan 8.280 nan 0.000 0.549 46 D N 2.893 123.358 120.400 0.107 0.000 2.339 46 D HA 0.100 4.741 4.640 0.002 0.000 0.241 46 D C -1.850 174.429 176.300 -0.035 0.000 1.183 46 D CA -2.530 51.474 54.000 0.007 0.000 0.859 46 D CB 1.384 42.196 40.800 0.020 0.000 1.067 46 D HN 0.239 nan 8.370 nan 0.000 0.484 47 P HA -0.061 nan 4.420 nan 0.000 0.219 47 P C 1.334 178.747 177.300 0.188 0.000 1.146 47 P CA 0.794 63.792 63.100 -0.170 0.000 0.808 47 P CB 0.317 31.566 31.700 -0.751 0.000 0.779 48 I N -0.730 119.914 120.570 0.123 0.000 2.406 48 I HA -0.124 4.046 4.170 0.002 0.000 0.249 48 I C 2.524 178.659 176.117 0.029 0.000 1.122 48 I CA 1.096 62.476 61.300 0.134 0.000 1.431 48 I CB -0.581 37.477 38.000 0.096 0.000 1.087 48 I HN -0.053 nan 8.210 nan 0.000 0.424 49 E N 1.657 121.865 120.200 0.012 0.000 2.038 49 E HA -0.241 4.110 4.350 0.002 0.000 0.195 49 E C 2.364 178.935 176.600 -0.048 0.000 1.000 49 E CA 1.681 58.078 56.400 -0.005 0.000 0.803 49 E CB -0.085 29.629 29.700 0.023 0.000 0.750 49 E HN 0.421 nan 8.360 nan 0.000 0.448 50 I N 0.578 121.089 120.570 -0.100 0.000 2.087 50 I HA -0.361 3.810 4.170 0.002 0.000 0.240 50 I C 2.719 178.736 176.117 -0.167 0.000 1.054 50 I CA 1.188 62.386 61.300 -0.169 0.000 1.311 50 I CB -0.349 37.515 38.000 -0.227 0.000 1.024 50 I HN 0.312 nan 8.210 nan 0.000 0.402 51 M N 0.003 119.506 119.600 -0.161 0.000 2.108 51 M HA -0.180 4.301 4.480 0.002 0.000 0.261 51 M C 2.424 178.320 176.300 -0.675 0.000 1.066 51 M CA 2.051 57.065 55.300 -0.477 0.000 1.107 51 M CB -1.485 30.822 32.600 -0.488 0.000 1.356 51 M HN 0.241 nan 8.290 nan 0.000 0.406 52 T N 0.554 114.905 114.554 -0.338 0.000 2.812 52 T HA -0.076 4.275 4.350 0.002 0.000 0.264 52 T C 1.613 176.255 174.700 -0.097 0.000 1.042 52 T CA 1.120 63.114 62.100 -0.177 0.000 1.140 52 T CB -0.191 68.647 68.868 -0.050 0.000 0.870 52 T HN 0.293 nan 8.240 nan 0.000 0.445 53 N N 1.575 120.224 118.700 -0.086 0.000 2.021 53 N HA -0.100 4.641 4.740 0.002 0.000 0.198 53 N C 1.741 177.211 175.510 -0.066 0.000 1.041 53 N CA 0.901 53.926 53.050 -0.042 0.000 0.862 53 N CB -0.941 37.540 38.487 -0.011 0.000 1.048 53 N HN 0.179 nan 8.380 nan 0.000 0.427 54 L N 0.652 121.780 121.223 -0.158 0.000 1.997 54 L HA -0.236 4.105 4.340 0.002 0.000 0.216 54 L C 1.940 178.763 176.870 -0.078 0.000 1.074 54 L CA 1.757 56.492 54.840 -0.175 0.000 0.763 54 L CB -1.146 40.734 42.059 -0.299 0.000 0.890 54 L HN 0.179 nan 8.230 nan 0.000 0.434 55 Y N 0.112 120.360 120.300 -0.086 0.000 2.165 55 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 55 Y C 2.627 178.523 175.900 -0.007 0.000 1.155 55 Y CA 1.274 59.337 58.100 -0.062 0.000 1.164 55 Y CB -1.386 37.038 38.460 -0.060 0.000 0.978 55 Y HN 0.367 nan 8.280 nan 0.000 0.513 56 N N 0.187 118.982 118.700 0.158 0.000 2.069 56 N HA -0.155 4.586 4.740 0.002 0.000 0.191 56 N C 1.998 177.577 175.510 0.115 0.000 1.031 56 N CA 1.293 54.414 53.050 0.119 0.000 0.852 56 N CB -0.797 37.739 38.487 0.082 0.000 1.018 56 N HN 0.316 nan 8.380 nan 0.000 0.423 57 L N 0.355 121.632 121.223 0.090 0.000 2.046 57 L HA -0.086 4.255 4.340 0.002 0.000 0.208 57 L C 2.395 179.382 176.870 0.195 0.000 1.077 57 L CA 0.985 55.890 54.840 0.108 0.000 0.747 57 L CB -0.331 41.754 42.059 0.044 0.000 0.896 57 L HN 0.149 nan 8.230 nan 0.000 0.432 58 M N -0.600 119.089 119.600 0.148 0.000 2.117 58 M HA -0.189 4.292 4.480 0.002 0.000 0.262 58 M C 1.962 178.487 176.300 0.375 0.000 1.065 58 M CA 1.564 56.970 55.300 0.178 0.000 1.114 58 M CB -0.398 32.087 32.600 -0.192 0.000 1.361 58 M HN 0.291 nan 8.290 nan 0.000 0.408 59 N N 0.321 119.181 118.700 0.267 0.000 2.250 59 N HA -0.138 4.603 4.740 0.002 0.000 0.181 59 N C 1.604 177.228 175.510 0.191 0.000 1.017 59 N CA 1.552 54.758 53.050 0.259 0.000 0.866 59 N CB -0.302 38.292 38.487 0.179 0.000 0.985 59 N HN 0.480 nan 8.380 nan 0.000 0.429 60 E N 0.569 120.872 120.200 0.170 0.000 2.107 60 E HA -0.036 4.315 4.350 0.002 0.000 0.191 60 E C 1.968 178.644 176.600 0.126 0.000 0.982 60 E CA 1.523 58.000 56.400 0.128 0.000 0.809 60 E CB -0.868 28.905 29.700 0.122 0.000 0.756 60 E HN 0.188 nan 8.360 nan 0.000 0.459 61 G N 1.268 110.206 108.800 0.230 0.000 2.446 61 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 61 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 61 G C 1.710 176.444 174.900 -0.277 0.000 1.168 61 G CA 0.953 46.133 45.100 0.133 0.000 0.771 61 G HN 0.365 nan 8.290 nan 0.000 0.551 62 I N 0.056 120.585 120.570 -0.069 0.000 2.353 62 I HA -0.031 4.139 4.170 0.002 0.000 0.248 62 I C 2.712 178.754 176.117 -0.125 0.000 1.119 62 I CA 1.390 62.605 61.300 -0.142 0.000 1.417 62 I CB -0.111 37.866 38.000 -0.038 0.000 1.078 62 I HN 0.193 nan 8.210 nan 0.000 0.421 63 K N 0.342 120.707 120.400 -0.058 0.000 2.032 63 K HA -0.186 4.135 4.320 0.002 0.000 0.209 63 K C 1.948 178.482 176.600 -0.110 0.000 1.048 63 K CA 1.973 58.223 56.287 -0.062 0.000 0.927 63 K CB -0.079 32.408 32.500 -0.021 0.000 0.712 63 K HN 0.201 nan 8.250 nan 0.000 0.441 64 V N 1.825 121.638 119.914 -0.168 0.000 2.255 64 V HA -0.287 3.833 4.120 0.002 0.000 0.247 64 V C 2.381 178.335 176.094 -0.234 0.000 1.051 64 V CA 1.871 64.019 62.300 -0.254 0.000 1.018 64 V CB -0.415 31.113 31.823 -0.492 0.000 0.641 64 V HN 0.343 nan 8.190 nan 0.000 0.445 65 L N -0.571 120.492 121.223 -0.267 0.000 2.017 65 L HA -0.205 4.136 4.340 0.002 0.000 0.208 65 L C 2.586 179.475 176.870 0.032 0.000 1.073 65 L CA 1.757 56.540 54.840 -0.095 0.000 0.745 65 L CB -0.680 41.244 42.059 -0.226 0.000 0.894 65 L HN 0.273 nan 8.230 nan 0.000 0.432 66 K N -0.270 120.099 120.400 -0.053 0.000 2.283 66 K HA -0.139 4.182 4.320 0.002 0.000 0.202 66 K C 1.238 177.807 176.600 -0.051 0.000 1.048 66 K CA 0.960 57.228 56.287 -0.031 0.000 0.948 66 K CB -0.098 32.367 32.500 -0.057 0.000 0.742 66 K HN 0.277 nan 8.250 nan 0.000 0.458 67 D N 0.374 120.725 120.400 -0.082 0.000 2.347 67 D HA -0.039 4.602 4.640 0.002 0.000 0.213 67 D C 1.548 177.746 176.300 -0.170 0.000 0.985 67 D CA 0.842 54.774 54.000 -0.113 0.000 0.879 67 D CB 0.333 41.069 40.800 -0.107 0.000 0.919 67 D HN 0.092 nan 8.370 nan 0.000 0.526 68 K N -0.920 119.378 120.400 -0.170 0.000 2.225 68 K HA 0.046 4.367 4.320 0.002 0.000 0.204 68 K C 0.030 176.355 176.600 -0.459 0.000 1.047 68 K CA 0.165 56.249 56.287 -0.338 0.000 0.970 68 K CB 0.440 32.745 32.500 -0.326 0.000 0.939 68 K HN 0.005 nan 8.250 nan 0.000 0.472 69 Y N 0.262 120.543 120.300 -0.033 0.000 2.374 69 Y HA 0.087 4.637 4.550 0.001 0.000 0.322 69 Y C 1.684 177.561 175.900 -0.039 0.000 1.275 69 Y CA -0.181 57.921 58.100 0.004 0.000 1.307 69 Y CB 1.409 39.880 38.460 0.018 0.000 1.282 69 Y HN -0.045 nan 8.280 nan 0.000 0.509 70 T N -1.142 113.501 114.554 0.149 0.000 3.010 70 T HA -0.042 4.309 4.350 0.002 0.000 0.252 70 T C 0.438 175.169 174.700 0.052 0.000 1.047 70 T CA 0.886 63.020 62.100 0.058 0.000 1.140 70 T CB 0.050 68.946 68.868 0.046 0.000 0.885 70 T HN 0.409 nan 8.240 nan 0.000 0.464 71 S N 1.908 117.653 115.700 0.075 0.000 2.539 71 S HA 0.459 4.930 4.470 0.002 0.000 0.235 71 S C -0.769 173.839 174.600 0.014 0.000 1.326 71 S CA -0.658 57.561 58.200 0.030 0.000 1.183 71 S CB 0.292 63.504 63.200 0.020 0.000 1.073 71 S HN 0.059 nan 8.310 nan 0.000 0.480 72 V N 6.623 126.535 119.914 -0.005 0.000 2.408 72 V HA 0.431 4.552 4.120 0.002 0.000 0.267 72 V C 0.015 176.076 176.094 -0.056 0.000 1.047 72 V CA -0.139 62.132 62.300 -0.049 0.000 0.937 72 V CB 0.664 32.452 31.823 -0.058 0.000 0.999 72 V HN 0.779 nan 8.190 nan 0.000 0.472 73 I N 6.418 126.955 120.570 -0.054 0.000 2.411 73 I HA 0.426 4.597 4.170 0.002 0.000 0.284 73 I C -0.320 175.789 176.117 -0.013 0.000 1.012 73 I CA -0.387 60.889 61.300 -0.039 0.000 1.119 73 I CB 1.847 39.826 38.000 -0.035 0.000 1.261 73 I HN 0.447 nan 8.210 nan 0.000 0.448 74 I N 7.329 127.898 120.570 -0.002 0.000 2.281 74 I HA 0.151 4.322 4.170 0.002 0.000 0.293 74 I C 1.288 177.433 176.117 0.047 0.000 1.085 74 I CA -0.057 61.283 61.300 0.066 0.000 1.257 74 I CB 0.646 38.714 38.000 0.112 0.000 1.430 74 I HN 0.596 nan 8.210 nan 0.000 0.489 75 K N 4.267 124.686 120.400 0.033 0.000 2.116 75 K HA 0.041 4.362 4.320 0.002 0.000 0.203 75 K C 0.384 176.994 176.600 0.017 0.000 1.052 75 K CA 0.796 57.084 56.287 0.002 0.000 0.952 75 K CB 0.181 32.656 32.500 -0.042 0.000 0.729 75 K HN 0.812 nan 8.250 nan 0.000 0.446 76 C N -1.919 117.406 119.300 0.041 0.000 3.306 76 C HA 0.629 5.089 4.460 0.002 0.000 0.335 76 C C -1.133 173.902 174.990 0.074 0.000 1.382 76 C CA -1.609 57.439 59.018 0.051 0.000 1.254 76 C CB 0.660 28.410 27.740 0.017 0.000 1.555 76 C HN 0.066 nan 8.230 nan 0.000 0.463 77 I N 1.471 122.082 120.570 0.069 0.000 2.466 77 I HA 0.644 4.815 4.170 0.002 0.000 0.289 77 I C 0.498 176.625 176.117 0.018 0.000 1.026 77 I CA -0.248 61.081 61.300 0.049 0.000 1.078 77 I CB 1.995 40.024 38.000 0.049 0.000 1.249 77 I HN 1.062 nan 8.210 nan 0.000 0.429 78 G N 6.598 115.396 108.800 -0.003 0.000 2.416 78 G HA2 0.768 4.729 3.960 0.002 0.000 0.324 78 G HA3 0.768 4.729 3.960 0.002 0.000 0.324 78 G C -0.907 173.957 174.900 -0.060 0.000 1.194 78 G CA -0.415 44.664 45.100 -0.034 0.000 0.922 78 G HN 0.464 nan 8.290 nan 0.000 0.467 79 I N 1.383 121.887 120.570 -0.110 0.000 2.378 79 I HA 0.450 4.621 4.170 0.002 0.000 0.291 79 I C 0.372 176.430 176.117 -0.098 0.000 0.992 79 I CA -0.347 60.889 61.300 -0.106 0.000 1.154 79 I CB 2.402 40.321 38.000 -0.135 0.000 1.315 79 I HN 0.442 nan 8.210 nan 0.000 0.448 80 T N 4.795 119.313 114.554 -0.060 0.000 2.907 80 T HA 0.733 5.084 4.350 0.002 0.000 0.290 80 T C -1.486 173.196 174.700 -0.030 0.000 1.066 80 T CA -0.733 61.335 62.100 -0.054 0.000 1.012 80 T CB 1.533 70.367 68.868 -0.057 0.000 1.184 80 T HN 0.865 nan 8.240 nan 0.000 0.522 81 N N 0.498 119.177 118.700 -0.034 0.000 2.928 81 N HA 0.215 4.955 4.740 0.002 0.000 0.247 81 N C -1.448 174.033 175.510 -0.049 0.000 1.141 81 N CA -1.044 51.996 53.050 -0.017 0.000 0.977 81 N CB 0.612 39.099 38.487 -0.001 0.000 1.663 81 N HN 0.741 nan 8.380 nan 0.000 0.509 82 Q N 1.178 120.964 119.800 -0.024 0.000 2.436 82 Q HA 0.029 4.370 4.340 0.002 0.000 0.326 82 Q C -0.505 175.428 176.000 -0.111 0.000 1.079 82 Q CA 0.174 55.928 55.803 -0.080 0.000 1.049 82 Q CB 0.479 29.275 28.738 0.096 0.000 1.047 82 Q HN 0.499 nan 8.270 nan 0.000 0.386 83 R N 2.357 122.699 120.500 -0.262 0.000 2.580 83 R HA 0.174 4.514 4.340 0.002 0.000 0.267 83 R C 0.225 176.419 176.300 -0.176 0.000 1.125 83 R CA -0.153 55.812 56.100 -0.225 0.000 1.188 83 R CB 0.406 30.522 30.300 -0.306 0.000 1.155 83 R HN 0.948 nan 8.270 nan 0.000 0.586 84 E N -1.344 118.771 120.200 -0.142 0.000 4.724 84 E HA -0.250 4.100 4.350 0.002 0.000 0.169 84 E C -0.435 176.197 176.600 0.053 0.000 1.223 84 E CA 2.023 58.383 56.400 -0.068 0.000 2.386 84 E CB -1.317 28.370 29.700 -0.021 0.000 1.790 84 E HN 0.700 nan 8.360 nan 0.000 0.449 85 T N 1.706 116.336 114.554 0.127 0.000 2.777 85 T HA 0.168 4.519 4.350 0.002 0.000 0.273 85 T C -0.158 174.578 174.700 0.059 0.000 1.016 85 T CA 0.823 62.994 62.100 0.118 0.000 1.156 85 T CB 0.591 69.573 68.868 0.191 0.000 1.019 85 T HN 0.190 nan 8.240 nan 0.000 0.503 86 V N 5.216 125.143 119.914 0.022 0.000 2.735 86 V HA 0.730 4.851 4.120 0.002 0.000 0.310 86 V C -0.805 175.285 176.094 -0.005 0.000 1.061 86 V CA -0.888 61.418 62.300 0.010 0.000 0.913 86 V CB 1.773 33.584 31.823 -0.021 0.000 1.005 86 V HN 0.785 nan 8.190 nan 0.000 0.428 87 I N 6.295 126.885 120.570 0.034 0.000 2.608 87 I HA 0.553 4.724 4.170 0.002 0.000 0.295 87 I C -0.675 175.498 176.117 0.093 0.000 1.049 87 I CA -0.465 60.853 61.300 0.031 0.000 1.063 87 I CB 2.152 40.077 38.000 -0.126 0.000 1.248 87 I HN 0.382 nan 8.210 nan 0.000 0.424 88 I N 4.284 124.883 120.570 0.048 0.000 2.404 88 I HA 0.473 4.643 4.170 0.002 0.000 0.293 88 I C -1.013 175.159 176.117 0.091 0.000 0.992 88 I CA -0.470 60.797 61.300 -0.055 0.000 1.149 88 I CB 1.319 39.262 38.000 -0.094 0.000 1.315 88 I HN 0.715 nan 8.210 nan 0.000 0.446 89 W N 4.258 125.486 121.300 -0.120 0.000 3.060 89 W HA 0.574 5.234 4.660 0.001 0.000 0.346 89 W C -1.362 175.124 176.519 -0.054 0.000 1.194 89 W CA -1.048 56.246 57.345 -0.084 0.000 1.105 89 W CB 0.309 29.728 29.460 -0.068 0.000 1.487 89 W HN 0.287 nan 8.180 nan 0.000 0.592 90 D N 1.133 121.700 120.400 0.279 0.000 2.316 90 D HA 0.148 4.789 4.640 0.002 0.000 0.245 90 D C 1.436 177.898 176.300 0.270 0.000 1.171 90 D CA -0.203 53.904 54.000 0.179 0.000 0.856 90 D CB 1.247 42.161 40.800 0.191 0.000 1.090 90 D HN 0.544 nan 8.370 nan 0.000 0.476 91 R N 3.348 123.906 120.500 0.097 0.000 2.170 91 R HA -0.143 4.198 4.340 0.002 0.000 0.242 91 R C 1.088 177.614 176.300 0.376 0.000 1.145 91 R CA 1.520 57.734 56.100 0.190 0.000 0.984 91 R CB -0.028 30.313 30.300 0.069 0.000 0.869 91 R HN 0.646 nan 8.270 nan 0.000 0.455 92 I N -1.602 119.133 120.570 0.275 0.000 3.339 92 I HA -0.017 4.154 4.170 0.002 0.000 0.285 92 I C 2.005 178.267 176.117 0.241 0.000 1.201 92 I CA 0.786 62.227 61.300 0.234 0.000 1.434 92 I CB 0.193 38.278 38.000 0.141 0.000 1.152 92 I HN 0.138 nan 8.210 nan 0.000 0.443 93 T N -2.090 112.615 114.554 0.251 0.000 3.037 93 T HA 0.261 4.612 4.350 0.002 0.000 0.251 93 T C 1.747 176.633 174.700 0.310 0.000 1.079 93 T CA 0.611 62.849 62.100 0.230 0.000 1.067 93 T CB 0.363 69.337 68.868 0.177 0.000 0.948 93 T HN 0.470 nan 8.240 nan 0.000 0.496 94 G N 1.367 110.439 108.800 0.455 0.000 2.175 94 G HA2 -0.287 3.674 3.960 0.002 0.000 0.265 94 G HA3 -0.287 3.674 3.960 0.002 0.000 0.265 94 G C 0.021 175.151 174.900 0.384 0.000 0.979 94 G CA 0.319 45.728 45.100 0.516 0.000 0.663 94 G HN 0.666 nan 8.290 nan 0.000 0.533 95 K N 1.698 122.286 120.400 0.313 0.000 2.412 95 K HA 0.398 4.719 4.320 0.002 0.000 0.281 95 K C -1.877 174.877 176.600 0.257 0.000 1.027 95 K CA -1.427 55.004 56.287 0.241 0.000 0.989 95 K CB 0.679 33.283 32.500 0.173 0.000 0.935 95 K HN 0.136 nan 8.250 nan 0.000 0.475 96 P HA -0.026 nan 4.420 nan 0.000 0.267 96 P C 0.005 177.370 177.300 0.108 0.000 1.205 96 P CA 0.253 63.406 63.100 0.089 0.000 0.765 96 P CB 0.554 32.193 31.700 -0.102 0.000 0.828 97 L N 1.952 123.254 121.223 0.132 0.000 2.554 97 L HA 0.141 4.482 4.340 0.002 0.000 0.226 97 L C 0.525 177.520 176.870 0.208 0.000 1.137 97 L CA 0.779 55.699 54.840 0.133 0.000 0.863 97 L CB -0.509 41.610 42.059 0.100 0.000 0.985 97 L HN 0.416 nan 8.230 nan 0.000 0.451 98 Y N -0.998 119.306 120.300 0.006 0.000 2.638 98 Y HA 0.186 4.737 4.550 0.001 0.000 0.334 98 Y C -0.287 175.581 175.900 -0.054 0.000 1.182 98 Y CA -1.413 56.686 58.100 -0.001 0.000 1.102 98 Y CB 0.884 39.355 38.460 0.018 0.000 1.343 98 Y HN -0.073 nan 8.280 nan 0.000 0.463 99 N N 1.592 120.145 118.700 -0.246 0.000 2.239 99 N HA 0.282 5.023 4.740 0.002 0.000 0.225 99 N C -0.549 174.973 175.510 0.019 0.000 1.283 99 N CA 0.550 53.514 53.050 -0.143 0.000 0.868 99 N CB 0.376 38.724 38.487 -0.233 0.000 1.098 99 N HN 0.658 nan 8.380 nan 0.000 0.436 100 A N 1.387 124.168 122.820 -0.065 0.000 2.462 100 A HA 0.254 4.575 4.320 0.002 0.000 0.243 100 A C 0.057 177.618 177.584 -0.038 0.000 1.076 100 A CA -0.009 51.996 52.037 -0.054 0.000 0.773 100 A CB -0.016 18.951 19.000 -0.056 0.000 1.010 100 A HN 0.541 nan 8.150 nan 0.000 0.493 101 I N 3.426 123.961 120.570 -0.059 0.000 2.328 101 I HA 0.175 4.346 4.170 0.002 0.000 0.287 101 I C -0.247 175.790 176.117 -0.133 0.000 1.012 101 I CA -0.640 60.580 61.300 -0.134 0.000 1.195 101 I CB 1.335 39.200 38.000 -0.225 0.000 1.350 101 I HN 0.332 nan 8.210 nan 0.000 0.464 102 V N 6.418 126.208 119.914 -0.208 0.000 2.843 102 V HA -0.089 4.032 4.120 0.002 0.000 0.305 102 V C 1.317 177.298 176.094 -0.189 0.000 1.065 102 V CA -0.237 61.909 62.300 -0.257 0.000 1.116 102 V CB 0.572 32.013 31.823 -0.636 0.000 0.968 102 V HN 0.934 nan 8.190 nan 0.000 0.487 103 W N 3.240 124.462 121.300 -0.131 0.000 2.321 103 W HA -0.193 4.468 4.660 0.001 0.000 0.285 103 W C 1.249 177.794 176.519 0.044 0.000 1.213 103 W CA 0.894 58.234 57.345 -0.009 0.000 1.205 103 W CB -0.941 28.535 29.460 0.028 0.000 1.134 103 W HN 0.505 nan 8.180 nan 0.000 0.549 104 L N 0.905 121.618 121.223 -0.850 0.000 2.291 104 L HA -0.044 4.297 4.340 0.002 0.000 0.214 104 L C 1.411 178.063 176.870 -0.363 0.000 1.120 104 L CA 0.916 55.273 54.840 -0.805 0.000 0.799 104 L CB -0.944 40.311 42.059 -1.340 0.000 0.925 104 L HN -0.167 nan 8.230 nan 0.000 0.446 105 D N 0.757 120.975 120.400 -0.303 0.000 2.533 105 D HA -0.093 4.548 4.640 0.002 0.000 0.236 105 D C 0.638 176.791 176.300 -0.244 0.000 1.137 105 D CA 0.813 54.690 54.000 -0.204 0.000 0.867 105 D CB 1.150 41.791 40.800 -0.264 0.000 1.170 105 D HN 0.136 nan 8.370 nan 0.000 0.474 106 T N 0.407 114.846 114.554 -0.192 0.000 3.200 106 T HA 0.091 4.441 4.350 0.002 0.000 0.284 106 T C 1.532 176.135 174.700 -0.161 0.000 1.009 106 T CA -0.586 61.397 62.100 -0.197 0.000 0.907 106 T CB 0.030 68.818 68.868 -0.134 0.000 1.120 106 T HN 0.557 nan 8.240 nan 0.000 0.534 107 R N 1.652 122.006 120.500 -0.244 0.000 2.249 107 R HA -0.024 4.317 4.340 0.002 0.000 0.230 107 R C 1.631 177.841 176.300 -0.151 0.000 1.121 107 R CA 1.598 57.576 56.100 -0.204 0.000 0.997 107 R CB -0.958 28.961 30.300 -0.636 0.000 0.867 107 R HN 0.481 nan 8.270 nan 0.000 0.465 108 V N -2.055 117.730 119.914 -0.215 0.000 3.633 108 V HA 0.102 4.223 4.120 0.002 0.000 0.283 108 V C 1.715 177.679 176.094 -0.217 0.000 1.305 108 V CA 0.621 62.833 62.300 -0.148 0.000 1.153 108 V CB 0.084 31.820 31.823 -0.144 0.000 0.950 108 V HN 0.296 nan 8.190 nan 0.000 0.432 109 E N 1.024 121.125 120.200 -0.165 0.000 2.118 109 E HA -0.283 4.068 4.350 0.002 0.000 0.195 109 E C 2.115 178.635 176.600 -0.134 0.000 0.992 109 E CA 1.775 58.076 56.400 -0.165 0.000 0.804 109 E CB 0.033 29.675 29.700 -0.097 0.000 0.741 109 E HN 0.844 nan 8.360 nan 0.000 0.458 110 E N 0.303 120.467 120.200 -0.061 0.000 2.072 110 E HA -0.175 4.176 4.350 0.002 0.000 0.191 110 E C 2.336 178.918 176.600 -0.030 0.000 0.985 110 E CA 0.592 56.981 56.400 -0.018 0.000 0.801 110 E CB -0.025 29.696 29.700 0.035 0.000 0.750 110 E HN 0.290 nan 8.360 nan 0.000 0.452 111 L N 0.476 121.663 121.223 -0.061 0.000 2.042 111 L HA -0.215 4.126 4.340 0.002 0.000 0.210 111 L C 2.598 179.310 176.870 -0.263 0.000 1.076 111 L CA 0.882 55.676 54.840 -0.077 0.000 0.749 111 L CB -0.427 41.585 42.059 -0.078 0.000 0.893 111 L HN 0.091 nan 8.230 nan 0.000 0.432 112 V N -0.587 118.945 119.914 -0.636 0.000 2.295 112 V HA -0.297 3.824 4.120 0.002 0.000 0.246 112 V C 2.551 178.557 176.094 -0.146 0.000 1.049 112 V CA 2.387 64.251 62.300 -0.726 0.000 1.024 112 V CB -0.788 30.611 31.823 -0.707 0.000 0.648 112 V HN 0.497 nan 8.190 nan 0.000 0.447 113 T N -0.378 114.124 114.554 -0.087 0.000 2.684 113 T HA -0.233 4.117 4.350 0.002 0.000 0.267 113 T C 1.773 176.520 174.700 0.079 0.000 1.036 113 T CA 1.897 64.001 62.100 0.007 0.000 1.148 113 T CB -0.250 68.615 68.868 -0.005 0.000 0.863 113 T HN 0.605 nan 8.240 nan 0.000 0.436 114 E N 0.302 120.571 120.200 0.115 0.000 2.012 114 E HA -0.104 4.247 4.350 0.002 0.000 0.197 114 E C 1.994 178.745 176.600 0.251 0.000 1.007 114 E CA 1.214 57.718 56.400 0.174 0.000 0.816 114 E CB -0.315 29.519 29.700 0.224 0.000 0.762 114 E HN 0.361 nan 8.360 nan 0.000 0.451 115 F N 1.235 121.227 119.950 0.070 0.000 2.154 115 F HA -0.202 4.326 4.527 0.001 0.000 0.301 115 F C 2.604 178.602 175.800 0.330 0.000 1.087 115 F CA 1.115 59.198 58.000 0.139 0.000 1.274 115 F CB -0.512 38.431 39.000 -0.096 0.000 1.009 115 F HN -0.082 nan 8.300 nan 0.000 0.485 116 S N -0.531 115.442 115.700 0.456 0.000 2.428 116 S HA -0.053 4.418 4.470 0.002 0.000 0.230 116 S C 2.277 176.989 174.600 0.186 0.000 1.014 116 S CA 0.773 59.208 58.200 0.392 0.000 0.957 116 S CB -0.464 62.883 63.200 0.245 0.000 0.784 116 S HN 0.352 nan 8.310 nan 0.000 0.499 117 A N 1.301 124.193 122.820 0.120 0.000 2.066 117 A HA 0.021 4.342 4.320 0.002 0.000 0.218 117 A C 1.978 179.552 177.584 -0.017 0.000 1.157 117 A CA 1.286 53.343 52.037 0.033 0.000 0.670 117 A CB -0.212 18.797 19.000 0.015 0.000 0.804 117 A HN 0.453 nan 8.150 nan 0.000 0.453 118 K N -2.109 118.270 120.400 -0.035 0.000 2.214 118 K HA 0.096 4.417 4.320 0.002 0.000 0.201 118 K C -0.463 175.951 176.600 -0.311 0.000 1.049 118 K CA 0.115 56.251 56.287 -0.252 0.000 0.978 118 K CB 0.011 32.226 32.500 -0.474 0.000 0.842 118 K HN 0.385 nan 8.250 nan 0.000 0.474 119 Y N 1.310 121.653 120.300 0.071 0.000 2.376 119 Y HA 0.214 4.765 4.550 0.002 0.000 0.325 119 Y C 0.112 176.022 175.900 0.017 0.000 1.199 119 Y CA -1.196 56.954 58.100 0.083 0.000 1.206 119 Y CB 0.853 39.467 38.460 0.257 0.000 1.229 119 Y HN -0.018 nan 8.280 nan 0.000 0.480 120 N N 2.165 120.951 118.700 0.144 0.000 2.406 120 N HA -0.067 4.674 4.740 0.002 0.000 0.274 120 N C 0.428 175.907 175.510 -0.052 0.000 1.249 120 N CA 0.510 53.571 53.050 0.018 0.000 0.951 120 N CB -0.102 38.386 38.487 0.003 0.000 1.241 120 N HN 0.785 nan 8.380 nan 0.000 0.485 121 N N 2.440 121.042 118.700 -0.164 0.000 2.364 121 N HA -0.117 4.624 4.740 0.002 0.000 0.183 121 N C 1.290 176.661 175.510 -0.233 0.000 1.022 121 N CA 0.330 53.164 53.050 -0.359 0.000 0.883 121 N CB 0.150 38.234 38.487 -0.671 0.000 0.965 121 N HN 0.478 nan 8.380 nan 0.000 0.438 122 N N 0.917 119.527 118.700 -0.149 0.000 2.188 122 N HA -0.122 4.619 4.740 0.002 0.000 0.184 122 N C 0.655 176.133 175.510 -0.052 0.000 1.018 122 N CA 1.078 54.112 53.050 -0.027 0.000 0.858 122 N CB 0.034 38.491 38.487 -0.050 0.000 0.989 122 N HN 0.265 nan 8.380 nan 0.000 0.426 123 D N 0.743 121.102 120.400 -0.068 0.000 2.137 123 D HA -0.027 4.614 4.640 0.002 0.000 0.202 123 D C 2.114 178.368 176.300 -0.077 0.000 0.970 123 D CA 0.221 54.181 54.000 -0.067 0.000 0.837 123 D CB -0.049 40.733 40.800 -0.030 0.000 0.981 123 D HN 0.220 nan 8.370 nan 0.000 0.475 124 I N 1.219 121.716 120.570 -0.122 0.000 2.151 124 I HA -0.268 3.903 4.170 0.002 0.000 0.243 124 I C 2.459 178.543 176.117 -0.054 0.000 1.080 124 I CA 1.223 62.423 61.300 -0.168 0.000 1.339 124 I CB -1.191 36.504 38.000 -0.508 0.000 1.039 124 I HN 0.145 nan 8.210 nan 0.000 0.409 125 Q N 1.209 121.013 119.800 0.008 0.000 2.050 125 Q HA -0.256 4.085 4.340 0.002 0.000 0.202 125 Q C 2.189 178.173 176.000 -0.026 0.000 0.980 125 Q CA 1.838 57.660 55.803 0.032 0.000 0.840 125 Q CB 0.086 28.866 28.738 0.070 0.000 0.898 125 Q HN 0.225 nan 8.270 nan 0.000 0.424 126 K N 0.867 121.140 120.400 -0.212 0.000 2.063 126 K HA -0.168 4.153 4.320 0.002 0.000 0.208 126 K C 1.911 178.500 176.600 -0.019 0.000 1.048 126 K CA 1.511 57.575 56.287 -0.372 0.000 0.928 126 K CB -0.233 32.044 32.500 -0.373 0.000 0.713 126 K HN -0.004 nan 8.250 nan 0.000 0.442 127 K N -0.123 120.282 120.400 0.009 0.000 2.025 127 K HA -0.055 4.266 4.320 0.002 0.000 0.207 127 K C 1.698 178.371 176.600 0.122 0.000 1.049 127 K CA 2.129 58.456 56.287 0.067 0.000 0.933 127 K CB -0.407 32.123 32.500 0.050 0.000 0.714 127 K HN 0.372 nan 8.250 nan 0.000 0.438 128 T N -5.562 109.070 114.554 0.130 0.000 2.959 128 T HA 0.329 4.680 4.350 0.002 0.000 0.254 128 T C 1.302 176.108 174.700 0.177 0.000 1.003 128 T CA 0.448 62.644 62.100 0.160 0.000 0.950 128 T CB 0.682 69.648 68.868 0.165 0.000 1.090 128 T HN 0.289 nan 8.240 nan 0.000 0.503 129 G N 0.417 109.330 108.800 0.189 0.000 2.213 129 G HA2 -0.164 3.797 3.960 0.002 0.000 0.236 129 G HA3 -0.164 3.797 3.960 0.002 0.000 0.236 129 G C 0.165 175.114 174.900 0.082 0.000 0.991 129 G CA 0.288 45.498 45.100 0.183 0.000 0.629 129 G HN 0.984 nan 8.290 nan 0.000 0.517 130 T N -0.819 113.748 114.554 0.023 0.000 2.883 130 T HA 0.621 4.972 4.350 0.002 0.000 0.301 130 T C -0.286 174.378 174.700 -0.060 0.000 1.158 130 T CA -0.588 61.444 62.100 -0.115 0.000 1.007 130 T CB 1.012 69.742 68.868 -0.230 0.000 1.186 130 T HN 0.271 nan 8.240 nan 0.000 0.499 131 Y N 1.110 121.325 120.300 -0.142 0.000 2.279 131 Y HA 0.431 4.981 4.550 0.001 0.000 0.350 131 Y C 0.842 176.688 175.900 -0.091 0.000 1.288 131 Y CA -1.185 56.807 58.100 -0.180 0.000 1.547 131 Y CB -0.025 38.347 38.460 -0.145 0.000 1.381 131 Y HN 0.470 nan 8.280 nan 0.000 0.630 132 F N 1.281 121.391 119.950 0.268 0.000 2.506 132 F HA 0.194 4.722 4.527 0.001 0.000 0.351 132 F C 0.356 176.249 175.800 0.155 0.000 1.136 132 F CA -0.279 57.925 58.000 0.340 0.000 1.298 132 F CB 0.030 39.330 39.000 0.500 0.000 1.145 132 F HN 0.591 nan 8.300 nan 0.000 0.593 133 N N -2.620 116.287 118.700 0.346 0.000 3.020 133 N HA 0.287 5.028 4.740 0.002 0.000 0.248 133 N C -0.164 175.355 175.510 0.015 0.000 1.480 133 N CA -0.323 52.787 53.050 0.101 0.000 0.874 133 N CB 0.830 39.380 38.487 0.105 0.000 1.433 133 N HN 0.311 nan 8.380 nan 0.000 0.530 134 T N -4.047 110.427 114.554 -0.134 0.000 3.067 134 T HA 0.046 4.397 4.350 0.002 0.000 0.261 134 T C 0.740 175.344 174.700 -0.160 0.000 1.110 134 T CA 0.804 62.752 62.100 -0.254 0.000 1.113 134 T CB -0.593 68.025 68.868 -0.416 0.000 0.917 134 T HN 0.481 nan 8.240 nan 0.000 0.499 135 Y N 0.702 121.120 120.300 0.197 0.000 2.176 135 Y HA 0.341 4.892 4.550 0.001 0.000 0.291 135 Y C 1.108 177.248 175.900 0.400 0.000 1.122 135 Y CA -0.699 57.593 58.100 0.321 0.000 1.128 135 Y CB -0.563 38.148 38.460 0.419 0.000 1.005 135 Y HN 0.087 nan 8.280 nan 0.000 0.509 136 F N 0.644 120.751 119.950 0.261 0.000 2.535 136 F HA -0.033 4.495 4.527 0.002 0.000 0.332 136 F C 1.797 177.638 175.800 0.068 0.000 1.208 136 F CA -0.116 57.975 58.000 0.152 0.000 1.330 136 F CB 0.176 39.264 39.000 0.148 0.000 1.167 136 F HN -0.147 nan 8.300 nan 0.000 0.597 137 S N 0.706 116.486 115.700 0.132 0.000 2.423 137 S HA -0.099 4.372 4.470 0.002 0.000 0.231 137 S C 2.135 176.670 174.600 -0.108 0.000 1.014 137 S CA 0.804 59.007 58.200 0.005 0.000 0.965 137 S CB -0.379 62.803 63.200 -0.029 0.000 0.785 137 S HN 0.684 nan 8.310 nan 0.000 0.495 138 A N 1.079 123.744 122.820 -0.259 0.000 1.898 138 A HA 0.024 4.345 4.320 0.002 0.000 0.216 138 A C 1.724 178.895 177.584 -0.689 0.000 1.181 138 A CA 1.123 52.722 52.037 -0.730 0.000 0.620 138 A CB -0.837 17.222 19.000 -1.569 0.000 0.819 138 A HN 0.455 nan 8.150 nan 0.000 0.442 139 F N 0.586 120.289 119.950 -0.412 0.000 2.451 139 F HA -0.079 4.449 4.527 0.002 0.000 0.299 139 F C 2.255 177.976 175.800 -0.132 0.000 1.101 139 F CA 1.320 59.195 58.000 -0.208 0.000 1.436 139 F CB 0.188 39.094 39.000 -0.157 0.000 1.074 139 F HN 0.179 nan 8.300 nan 0.000 0.553 140 K N -0.039 120.366 120.400 0.008 0.000 2.128 140 K HA 0.062 4.382 4.320 0.002 0.000 0.202 140 K C 2.099 178.677 176.600 -0.037 0.000 1.050 140 K CA 0.942 57.197 56.287 -0.053 0.000 0.966 140 K CB -0.560 31.870 32.500 -0.117 0.000 0.759 140 K HN 0.285 nan 8.250 nan 0.000 0.454 141 I N 1.678 122.196 120.570 -0.087 0.000 2.208 141 I HA -0.286 3.885 4.170 0.002 0.000 0.245 141 I C 2.494 178.586 176.117 -0.042 0.000 1.097 141 I CA 0.812 62.057 61.300 -0.093 0.000 1.363 141 I CB -0.327 37.582 38.000 -0.151 0.000 1.051 141 I HN 0.010 nan 8.210 nan 0.000 0.413 142 L N 0.328 121.539 121.223 -0.020 0.000 1.994 142 L HA -0.231 4.110 4.340 0.002 0.000 0.208 142 L C 2.322 179.232 176.870 0.067 0.000 1.071 142 L CA 1.900 56.764 54.840 0.039 0.000 0.745 142 L CB -0.902 41.198 42.059 0.068 0.000 0.892 142 L HN 0.320 nan 8.230 nan 0.000 0.431 143 W N -0.437 120.804 121.300 -0.097 0.000 2.305 143 W HA -0.315 4.346 4.660 0.001 0.000 0.308 143 W C 2.225 178.636 176.519 -0.180 0.000 1.226 143 W CA 1.687 58.954 57.345 -0.131 0.000 1.253 143 W CB -0.101 29.253 29.460 -0.178 0.000 1.146 143 W HN 0.171 nan 8.180 nan 0.000 0.507 144 L N 0.329 121.655 121.223 0.171 0.000 2.046 144 L HA -0.207 4.134 4.340 0.002 0.000 0.208 144 L C 2.285 179.083 176.870 -0.121 0.000 1.077 144 L CA 1.764 56.596 54.840 -0.014 0.000 0.747 144 L CB -1.684 40.333 42.059 -0.070 0.000 0.896 144 L HN 0.138 nan 8.230 nan 0.000 0.432 145 I N -0.976 119.540 120.570 -0.089 0.000 2.286 145 I HA -0.327 3.844 4.170 0.002 0.000 0.248 145 I C 2.482 178.524 176.117 -0.124 0.000 1.115 145 I CA 1.076 62.322 61.300 -0.089 0.000 1.392 145 I CB -0.091 37.879 38.000 -0.051 0.000 1.065 145 I HN 0.410 nan 8.210 nan 0.000 0.418 146 Q N 0.115 119.807 119.800 -0.179 0.000 2.163 146 Q HA -0.017 4.324 4.340 0.002 0.000 0.198 146 Q C 1.124 176.937 176.000 -0.313 0.000 0.954 146 Q CA 0.887 56.561 55.803 -0.216 0.000 0.851 146 Q CB 0.084 28.692 28.738 -0.217 0.000 0.928 146 Q HN 0.591 nan 8.270 nan 0.000 0.459 147 N N 0.679 119.078 118.700 -0.502 0.000 2.235 147 N HA 0.059 4.799 4.740 0.002 0.000 0.209 147 N C -0.464 174.857 175.510 -0.315 0.000 1.122 147 N CA 0.027 52.760 53.050 -0.529 0.000 0.845 147 N CB 0.523 38.389 38.487 -1.034 0.000 1.004 147 N HN 0.065 nan 8.380 nan 0.000 0.499 148 N N 0.986 119.558 118.700 -0.213 0.000 2.594 148 N HA 0.172 4.913 4.740 0.002 0.000 0.280 148 N C -2.464 173.004 175.510 -0.070 0.000 1.156 148 N CA -1.170 51.819 53.050 -0.103 0.000 0.831 148 N CB 2.118 40.557 38.487 -0.080 0.000 1.379 148 N HN -0.199 nan 8.380 nan 0.000 0.536 149 P HA -0.093 nan 4.420 nan 0.000 0.217 149 P C 1.046 178.334 177.300 -0.021 0.000 1.150 149 P CA 0.972 64.051 63.100 -0.035 0.000 0.832 149 P CB 0.575 32.261 31.700 -0.023 0.000 0.787 150 E N -0.384 119.813 120.200 -0.005 0.000 2.110 150 E HA -0.155 4.196 4.350 0.002 0.000 0.193 150 E C 1.880 178.475 176.600 -0.007 0.000 0.988 150 E CA 0.898 57.301 56.400 0.005 0.000 0.804 150 E CB -0.431 29.285 29.700 0.027 0.000 0.745 150 E HN 0.157 nan 8.360 nan 0.000 0.458 151 I N 0.751 121.312 120.570 -0.015 0.000 2.252 151 I HA -0.233 3.937 4.170 0.002 0.000 0.245 151 I C 2.632 178.718 176.117 -0.051 0.000 1.102 151 I CA 0.975 62.254 61.300 -0.034 0.000 1.385 151 I CB -0.170 37.805 38.000 -0.041 0.000 1.064 151 I HN 0.054 nan 8.210 nan 0.000 0.414 152 K N 0.560 120.929 120.400 -0.051 0.000 2.074 152 K HA -0.291 4.030 4.320 0.002 0.000 0.209 152 K C 2.244 178.820 176.600 -0.041 0.000 1.048 152 K CA 1.741 57.999 56.287 -0.049 0.000 0.926 152 K CB -0.107 32.364 32.500 -0.049 0.000 0.713 152 K HN 0.306 nan 8.250 nan 0.000 0.444 153 Q N 0.413 120.194 119.800 -0.033 0.000 2.096 153 Q HA -0.127 4.214 4.340 0.002 0.000 0.197 153 Q C 1.430 177.413 176.000 -0.028 0.000 0.964 153 Q CA 1.305 57.092 55.803 -0.025 0.000 0.838 153 Q CB 0.197 28.926 28.738 -0.015 0.000 0.906 153 Q HN 0.278 nan 8.270 nan 0.000 0.444 154 K N 0.048 120.429 120.400 -0.031 0.000 2.296 154 K HA 0.020 4.341 4.320 0.002 0.000 0.200 154 K C 2.096 178.658 176.600 -0.064 0.000 1.048 154 K CA 0.466 56.730 56.287 -0.038 0.000 0.966 154 K CB 0.167 32.650 32.500 -0.029 0.000 0.754 154 K HN 0.287 nan 8.250 nan 0.000 0.466 155 I N 1.987 122.512 120.570 -0.075 0.000 2.179 155 I HA -0.262 3.909 4.170 0.002 0.000 0.242 155 I C 1.611 177.685 176.117 -0.072 0.000 1.088 155 I CA 1.384 62.628 61.300 -0.092 0.000 1.357 155 I CB -0.325 37.617 38.000 -0.096 0.000 1.051 155 I HN 0.072 nan 8.210 nan 0.000 0.409 156 D N 1.044 121.412 120.400 -0.053 0.000 2.097 156 D HA -0.205 4.436 4.640 0.002 0.000 0.195 156 D C 1.632 177.912 176.300 -0.034 0.000 0.989 156 D CA 1.674 55.651 54.000 -0.039 0.000 0.827 156 D CB -0.410 40.372 40.800 -0.030 0.000 0.966 156 D HN 0.508 nan 8.370 nan 0.000 0.456 157 D N -1.234 119.147 120.400 -0.031 0.000 2.347 157 D HA 0.078 4.719 4.640 0.002 0.000 0.213 157 D C 1.445 177.729 176.300 -0.026 0.000 0.985 157 D CA 1.029 55.015 54.000 -0.023 0.000 0.879 157 D CB -0.177 40.614 40.800 -0.014 0.000 0.919 157 D HN 0.254 nan 8.370 nan 0.000 0.526 158 G N -0.310 108.464 108.800 -0.042 0.000 2.131 158 G HA2 -0.263 3.698 3.960 0.002 0.000 0.223 158 G HA3 -0.263 3.698 3.960 0.002 0.000 0.223 158 G C 0.857 175.727 174.900 -0.049 0.000 0.990 158 G CA 0.677 45.748 45.100 -0.049 0.000 0.671 158 G HN 0.694 nan 8.290 nan 0.000 0.521 159 T N -2.880 111.646 114.554 -0.047 0.000 3.092 159 T HA 0.734 5.085 4.350 0.002 0.000 0.258 159 T C 0.891 175.551 174.700 -0.065 0.000 1.031 159 T CA 1.255 63.336 62.100 -0.032 0.000 0.925 159 T CB 0.829 69.696 68.868 -0.001 0.000 1.036 159 T HN 1.633 nan 8.240 nan 0.000 0.544 160 A N 0.774 123.519 122.820 -0.126 0.000 2.330 160 A HA 0.811 5.132 4.320 0.002 0.000 0.329 160 A C -0.666 176.700 177.584 -0.364 0.000 1.135 160 A CA -0.750 51.155 52.037 -0.221 0.000 0.817 160 A CB 1.678 20.565 19.000 -0.188 0.000 1.269 160 A HN 0.323 nan 8.150 nan 0.000 0.469 161 V N 1.710 121.220 119.914 -0.673 0.000 2.448 161 V HA 0.369 4.490 4.120 0.002 0.000 0.295 161 V C -0.474 175.041 176.094 -0.966 0.000 1.025 161 V CA -0.180 61.561 62.300 -0.931 0.000 0.859 161 V CB 1.350 32.258 31.823 -1.526 0.000 0.988 161 V HN 0.674 nan 8.190 nan 0.000 0.431 162 I N 4.173 124.368 120.570 -0.625 0.000 2.304 162 I HA 0.680 4.851 4.170 0.002 0.000 0.291 162 I C 0.726 176.641 176.117 -0.336 0.000 1.018 162 I CA 0.042 61.072 61.300 -0.450 0.000 1.260 162 I CB 1.270 39.074 38.000 -0.327 0.000 1.390 162 I HN 0.741 nan 8.210 nan 0.000 0.475 163 G N 4.373 113.072 108.800 -0.168 0.000 2.638 163 G HA2 0.405 4.366 3.960 0.002 0.000 0.302 163 G HA3 0.405 4.366 3.960 0.002 0.000 0.302 163 G C -0.967 174.076 174.900 0.239 0.000 1.365 163 G CA -0.680 44.523 45.100 0.172 0.000 0.987 163 G HN 0.621 nan 8.290 nan 0.000 0.495 164 N N 0.372 119.195 118.700 0.204 0.000 2.317 164 N HA 0.107 4.848 4.740 0.002 0.000 0.245 164 N C 1.460 177.107 175.510 0.227 0.000 1.294 164 N CA -0.974 52.175 53.050 0.165 0.000 0.924 164 N CB 1.101 39.656 38.487 0.112 0.000 1.186 164 N HN 0.247 nan 8.380 nan 0.000 0.495 165 I N 1.177 121.848 120.570 0.167 0.000 2.335 165 I HA -0.261 3.910 4.170 0.002 0.000 0.251 165 I C 2.045 178.280 176.117 0.197 0.000 1.129 165 I CA 1.193 62.611 61.300 0.197 0.000 1.402 165 I CB -1.312 36.766 38.000 0.130 0.000 1.069 165 I HN 0.662 nan 8.210 nan 0.000 0.424 166 N N 0.762 119.543 118.700 0.136 0.000 2.069 166 N HA -0.195 4.546 4.740 0.002 0.000 0.191 166 N C 1.578 177.189 175.510 0.169 0.000 1.031 166 N CA 2.172 55.278 53.050 0.093 0.000 0.852 166 N CB -1.268 37.238 38.487 0.032 0.000 1.018 166 N HN 0.235 nan 8.380 nan 0.000 0.423 167 T N 0.543 115.265 114.554 0.280 0.000 2.684 167 T HA -0.158 4.193 4.350 0.002 0.000 0.267 167 T C 1.401 176.371 174.700 0.450 0.000 1.036 167 T CA 1.175 63.523 62.100 0.414 0.000 1.148 167 T CB -0.543 68.616 68.868 0.484 0.000 0.863 167 T HN 0.447 nan 8.240 nan 0.000 0.436 168 W N 1.526 122.903 121.300 0.129 0.000 2.333 168 W HA -0.207 4.454 4.660 0.002 0.000 0.316 168 W C 1.737 178.189 176.519 -0.111 0.000 1.215 168 W CA 0.610 57.811 57.345 -0.240 0.000 1.278 168 W CB -0.449 28.845 29.460 -0.277 0.000 1.154 168 W HN 0.137 nan 8.180 nan 0.000 0.486 169 L N 1.141 122.283 121.223 -0.135 0.000 1.990 169 L HA -0.275 4.066 4.340 0.002 0.000 0.213 169 L C 2.485 179.283 176.870 -0.120 0.000 1.072 169 L CA 2.004 56.715 54.840 -0.215 0.000 0.755 169 L CB -1.632 40.372 42.059 -0.092 0.000 0.889 169 L HN 0.035 nan 8.230 nan 0.000 0.432 170 I N -2.061 118.527 120.570 0.030 0.000 2.252 170 I HA -0.333 3.838 4.170 0.002 0.000 0.245 170 I C 2.410 178.609 176.117 0.136 0.000 1.102 170 I CA 1.088 62.457 61.300 0.115 0.000 1.385 170 I CB -0.368 37.773 38.000 0.234 0.000 1.064 170 I HN 0.158 nan 8.210 nan 0.000 0.414 171 F N 2.239 122.199 119.950 0.017 0.000 2.065 171 F HA -0.316 4.212 4.527 0.002 0.000 0.298 171 F C 2.146 177.866 175.800 -0.134 0.000 1.112 171 F CA 2.306 60.306 58.000 -0.001 0.000 1.212 171 F CB -0.447 38.617 39.000 0.107 0.000 0.975 171 F HN 0.071 nan 8.300 nan 0.000 0.476 172 N N 0.349 118.940 118.700 -0.183 0.000 2.106 172 N HA -0.147 4.594 4.740 0.002 0.000 0.188 172 N C 1.921 177.361 175.510 -0.115 0.000 1.029 172 N CA 1.608 54.500 53.050 -0.262 0.000 0.848 172 N CB -0.405 37.808 38.487 -0.457 0.000 1.007 172 N HN 0.282 nan 8.380 nan 0.000 0.423 173 L N 0.096 121.278 121.223 -0.068 0.000 2.042 173 L HA -0.164 4.177 4.340 0.002 0.000 0.210 173 L C 1.956 178.815 176.870 -0.018 0.000 1.076 173 L CA 1.448 56.292 54.840 0.007 0.000 0.749 173 L CB -0.775 41.291 42.059 0.011 0.000 0.893 173 L HN 0.462 nan 8.230 nan 0.000 0.432 174 T N -4.705 109.824 114.554 -0.042 0.000 3.122 174 T HA 0.100 4.451 4.350 0.002 0.000 0.250 174 T C 0.734 175.364 174.700 -0.117 0.000 1.067 174 T CA -0.393 61.687 62.100 -0.034 0.000 0.966 174 T CB -0.022 68.867 68.868 0.034 0.000 1.002 174 T HN 0.192 nan 8.240 nan 0.000 0.542 175 K N 0.671 120.947 120.400 -0.207 0.000 3.156 175 K HA -0.182 4.138 4.320 0.002 0.000 0.266 175 K C 0.925 177.283 176.600 -0.403 0.000 0.966 175 K CA 0.442 56.549 56.287 -0.299 0.000 0.719 175 K CB -1.726 30.677 32.500 -0.161 0.000 1.333 175 K HN 0.787 nan 8.250 nan 0.000 0.468 176 G N -0.982 107.446 108.800 -0.621 0.000 3.259 176 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 176 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 176 G C -0.313 174.472 174.900 -0.191 0.000 0.993 176 G CA -0.476 44.263 45.100 -0.602 0.000 0.836 176 G HN 0.236 nan 8.290 nan 0.000 0.514 177 N N 0.405 119.052 118.700 -0.088 0.000 2.412 177 N HA 0.338 5.079 4.740 0.002 0.000 0.258 177 N C -0.222 175.323 175.510 0.059 0.000 1.236 177 N CA 0.572 53.593 53.050 -0.048 0.000 0.882 177 N CB 0.742 39.250 38.487 0.035 0.000 1.066 177 N HN 0.276 nan 8.380 nan 0.000 0.465 178 C N 3.961 123.161 119.300 -0.166 0.000 2.317 178 C HA 0.417 4.878 4.460 0.002 0.000 0.306 178 C C -0.848 174.079 174.990 -0.106 0.000 1.087 178 C CA -0.622 58.413 59.018 0.027 0.000 1.529 178 C CB -1.832 25.969 27.740 0.102 0.000 1.880 178 C HN 0.524 nan 8.230 nan 0.000 0.417 179 Y N 0.358 120.858 120.300 0.334 0.000 2.545 179 Y HA 0.753 5.304 4.550 0.002 0.000 0.348 179 Y C 0.463 176.572 175.900 0.347 0.000 1.002 179 Y CA -0.595 57.708 58.100 0.338 0.000 1.039 179 Y CB 1.904 40.625 38.460 0.435 0.000 1.271 179 Y HN 0.417 nan 8.280 nan 0.000 0.467 180 T N 0.283 115.160 114.554 0.539 0.000 2.716 180 T HA 0.600 4.951 4.350 0.002 0.000 0.286 180 T C -1.694 173.213 174.700 0.345 0.000 1.052 180 T CA -0.600 61.728 62.100 0.381 0.000 1.024 180 T CB 1.373 70.447 68.868 0.343 0.000 1.349 180 T HN 0.769 nan 8.240 nan 0.000 0.525 181 D N -0.790 119.735 120.400 0.208 0.000 2.533 181 D HA 0.463 5.103 4.640 0.002 0.000 0.247 181 D C 1.569 177.887 176.300 0.029 0.000 1.056 181 D CA -0.425 53.670 54.000 0.159 0.000 1.054 181 D CB 0.850 41.745 40.800 0.159 0.000 1.400 181 D HN 0.377 nan 8.370 nan 0.000 0.533 182 V N -1.835 118.070 119.914 -0.015 0.000 2.392 182 V HA -0.220 3.901 4.120 0.002 0.000 0.249 182 V C 2.030 178.070 176.094 -0.090 0.000 1.059 182 V CA 2.315 64.562 62.300 -0.088 0.000 1.051 182 V CB -1.916 29.841 31.823 -0.111 0.000 0.658 182 V HN 0.859 nan 8.190 nan 0.000 0.455 183 T N -1.894 112.622 114.554 -0.064 0.000 2.851 183 T HA -0.128 4.223 4.350 0.002 0.000 0.262 183 T C 1.903 176.553 174.700 -0.084 0.000 1.043 183 T CA 1.430 63.485 62.100 -0.075 0.000 1.140 183 T CB -0.708 68.124 68.868 -0.060 0.000 0.872 183 T HN 0.482 nan 8.240 nan 0.000 0.446 184 N N 2.173 120.838 118.700 -0.057 0.000 2.058 184 N HA -0.022 4.718 4.740 0.002 0.000 0.191 184 N C 2.406 177.901 175.510 -0.026 0.000 1.037 184 N CA 1.606 54.628 53.050 -0.046 0.000 0.848 184 N CB -0.723 37.771 38.487 0.012 0.000 1.021 184 N HN 0.585 nan 8.380 nan 0.000 0.422 185 A N 1.248 124.059 122.820 -0.015 0.000 1.958 185 A HA -0.205 4.116 4.320 0.002 0.000 0.221 185 A C 2.312 179.867 177.584 -0.048 0.000 1.178 185 A CA 2.339 54.337 52.037 -0.065 0.000 0.642 185 A CB -0.852 17.952 19.000 -0.328 0.000 0.816 185 A HN 0.513 nan 8.150 nan 0.000 0.453 186 S N -1.220 114.439 115.700 -0.068 0.000 2.555 186 S HA -0.013 4.458 4.470 0.002 0.000 0.230 186 S C 1.142 175.712 174.600 -0.051 0.000 0.978 186 S CA 0.544 58.733 58.200 -0.018 0.000 0.934 186 S CB -0.096 63.094 63.200 -0.016 0.000 0.766 186 S HN 0.494 nan 8.310 nan 0.000 0.533 187 R N 1.451 121.817 120.500 -0.224 0.000 2.633 187 R HA 0.256 4.597 4.340 0.002 0.000 0.348 187 R C 0.915 176.925 176.300 -0.483 0.000 1.100 187 R CA 0.680 56.334 56.100 -0.742 0.000 1.068 187 R CB -0.558 29.328 30.300 -0.689 0.000 1.351 187 R HN 0.708 nan 8.270 nan 0.000 0.575 188 T N -3.671 110.870 114.554 -0.022 0.000 2.955 188 T HA 0.247 4.598 4.350 0.002 0.000 0.251 188 T C 1.092 175.883 174.700 0.151 0.000 1.002 188 T CA -0.197 61.956 62.100 0.088 0.000 0.970 188 T CB 0.356 69.337 68.868 0.189 0.000 1.091 188 T HN 0.190 nan 8.240 nan 0.000 0.495 189 L N -0.585 120.825 121.223 0.311 0.000 4.950 189 L HA -0.152 4.189 4.340 0.002 0.000 0.413 189 L C 0.838 177.838 176.870 0.216 0.000 1.020 189 L CA 0.503 55.507 54.840 0.274 0.000 1.239 189 L CB -1.302 40.861 42.059 0.174 0.000 2.004 189 L HN 0.356 nan 8.230 nan 0.000 0.658 190 L N -1.391 119.982 121.223 0.250 0.000 2.664 190 L HA 0.249 4.589 4.340 0.002 0.000 0.233 190 L C 0.848 177.971 176.870 0.420 0.000 1.113 190 L CA 0.101 55.134 54.840 0.322 0.000 0.896 190 L CB 0.397 42.627 42.059 0.284 0.000 1.163 190 L HN 0.235 nan 8.230 nan 0.000 0.497 191 M N 0.817 120.599 119.600 0.303 0.000 2.300 191 M HA 0.228 4.709 4.480 0.002 0.000 0.348 191 M C -0.856 175.514 176.300 0.117 0.000 1.151 191 M CA -0.447 54.936 55.300 0.139 0.000 1.046 191 M CB 1.634 34.197 32.600 -0.063 0.000 1.647 191 M HN -0.118 nan 8.290 nan 0.000 0.451 192 D N 4.039 124.489 120.400 0.083 0.000 2.358 192 D HA 0.022 4.663 4.640 0.002 0.000 0.258 192 D C 0.775 177.119 176.300 0.074 0.000 1.223 192 D CA 0.001 54.051 54.000 0.084 0.000 0.886 192 D CB 0.764 41.606 40.800 0.069 0.000 1.120 192 D HN 0.648 nan 8.370 nan 0.000 0.482 193 I N 4.865 125.499 120.570 0.106 0.000 2.567 193 I HA -0.204 3.966 4.170 0.002 0.000 0.257 193 I C 1.653 177.844 176.117 0.123 0.000 1.184 193 I CA 0.951 62.326 61.300 0.125 0.000 1.451 193 I CB -0.136 37.945 38.000 0.135 0.000 1.089 193 I HN 0.388 nan 8.210 nan 0.000 0.441 194 N N -0.445 118.302 118.700 0.078 0.000 2.220 194 N HA -0.040 4.701 4.740 0.002 0.000 0.182 194 N C 1.702 177.255 175.510 0.071 0.000 1.023 194 N CA 1.905 54.987 53.050 0.053 0.000 0.856 194 N CB -0.165 38.345 38.487 0.037 0.000 0.997 194 N HN 0.490 nan 8.380 nan 0.000 0.429 195 T N -1.162 113.422 114.554 0.051 0.000 3.060 195 T HA 0.268 4.619 4.350 0.002 0.000 0.249 195 T C 0.943 175.642 174.700 -0.002 0.000 1.079 195 T CA -0.126 61.991 62.100 0.028 0.000 1.013 195 T CB -0.025 68.858 68.868 0.025 0.000 0.975 195 T HN 0.214 nan 8.240 nan 0.000 0.518 196 L N 0.082 121.295 121.223 -0.016 0.000 3.865 196 L HA -0.172 4.169 4.340 0.002 0.000 0.408 196 L C -0.587 176.183 176.870 -0.167 0.000 1.209 196 L CA 0.272 55.056 54.840 -0.092 0.000 0.940 196 L CB -2.239 39.765 42.059 -0.090 0.000 1.971 196 L HN 0.504 nan 8.230 nan 0.000 0.899 197 Q N -0.777 118.949 119.800 -0.125 0.000 2.342 197 Q HA 0.331 4.672 4.340 0.002 0.000 0.267 197 Q C -0.360 175.589 176.000 -0.085 0.000 1.038 197 Q CA -0.788 54.940 55.803 -0.125 0.000 0.832 197 Q CB 1.236 29.975 28.738 0.001 0.000 1.323 197 Q HN 0.202 nan 8.270 nan 0.000 0.448 198 W N 1.596 122.925 121.300 0.050 0.000 2.391 198 W HA -0.071 4.590 4.660 0.001 0.000 0.339 198 W C 0.492 177.040 176.519 0.050 0.000 1.252 198 W CA 0.177 57.551 57.345 0.047 0.000 1.304 198 W CB 0.272 29.755 29.460 0.038 0.000 1.179 198 W HN 0.510 nan 8.180 nan 0.000 0.567 199 D N 2.673 123.273 120.400 0.335 0.000 2.233 199 D HA 0.070 4.711 4.640 0.002 0.000 0.240 199 D C 1.019 177.422 176.300 0.172 0.000 1.074 199 D CA -0.256 53.866 54.000 0.204 0.000 0.838 199 D CB 1.116 42.020 40.800 0.173 0.000 1.124 199 D HN 0.380 nan 8.370 nan 0.000 0.475 200 E N 2.503 122.780 120.200 0.127 0.000 2.021 200 E HA -0.258 4.093 4.350 0.002 0.000 0.200 200 E C 1.401 178.047 176.600 0.077 0.000 1.015 200 E CA 1.508 57.962 56.400 0.090 0.000 0.824 200 E CB 0.139 29.882 29.700 0.072 0.000 0.762 200 E HN 0.502 nan 8.360 nan 0.000 0.454 201 K N 0.037 120.480 120.400 0.070 0.000 2.063 201 K HA -0.139 4.182 4.320 0.002 0.000 0.208 201 K C 2.160 178.791 176.600 0.051 0.000 1.048 201 K CA 1.517 57.834 56.287 0.050 0.000 0.928 201 K CB -0.126 32.400 32.500 0.043 0.000 0.713 201 K HN 0.110 nan 8.250 nan 0.000 0.442 202 M N 0.494 120.157 119.600 0.104 0.000 2.159 202 M HA -0.156 4.325 4.480 0.002 0.000 0.263 202 M C 2.336 178.783 176.300 0.245 0.000 1.063 202 M CA 1.305 56.716 55.300 0.186 0.000 1.110 202 M CB -1.128 31.628 32.600 0.261 0.000 1.374 202 M HN 0.250 nan 8.290 nan 0.000 0.411 203 C N 0.022 119.422 119.300 0.168 0.000 2.440 203 C HA -0.085 4.376 4.460 0.002 0.000 0.278 203 C C 2.821 177.863 174.990 0.086 0.000 1.295 203 C CA 0.497 59.593 59.018 0.131 0.000 1.738 203 C CB -0.675 27.100 27.740 0.059 0.000 1.987 203 C HN 0.500 nan 8.230 nan 0.000 0.492 204 K N 1.206 121.635 120.400 0.047 0.000 1.991 204 K HA -0.117 4.204 4.320 0.002 0.000 0.212 204 K C 1.754 178.339 176.600 -0.023 0.000 1.049 204 K CA 1.621 57.916 56.287 0.014 0.000 0.932 204 K CB -0.603 31.905 32.500 0.012 0.000 0.717 204 K HN 0.492 nan 8.250 nan 0.000 0.441 205 I N -0.019 120.488 120.570 -0.105 0.000 2.300 205 I HA -0.281 3.890 4.170 0.002 0.000 0.252 205 I C 1.421 177.327 176.117 -0.352 0.000 1.119 205 I CA 1.391 62.499 61.300 -0.321 0.000 1.384 205 I CB -0.205 37.395 38.000 -0.666 0.000 1.062 205 I HN 0.050 nan 8.210 nan 0.000 0.426 206 F N -0.066 119.887 119.950 0.006 0.000 2.682 206 F HA 0.196 4.724 4.527 0.001 0.000 0.308 206 F C 0.871 176.644 175.800 -0.045 0.000 1.093 206 F CA -0.290 57.676 58.000 -0.057 0.000 1.244 206 F CB -0.407 38.500 39.000 -0.156 0.000 1.052 206 F HN -0.001 nan 8.300 nan 0.000 0.573 207 N N -0.190 118.568 118.700 0.097 0.000 2.850 207 N HA -0.217 4.524 4.740 0.002 0.000 0.249 207 N C -0.536 174.986 175.510 0.019 0.000 1.060 207 N CA 0.349 53.427 53.050 0.047 0.000 0.825 207 N CB -1.558 36.953 38.487 0.040 0.000 1.132 207 N HN 0.050 nan 8.380 nan 0.000 0.564 208 I N 1.276 121.861 120.570 0.025 0.000 2.357 208 I HA 0.016 4.187 4.170 0.002 0.000 0.300 208 I C 1.858 177.959 176.117 -0.027 0.000 1.159 208 I CA 0.264 61.546 61.300 -0.029 0.000 1.339 208 I CB 0.226 38.187 38.000 -0.065 0.000 1.458 208 I HN 0.219 nan 8.210 nan 0.000 0.577 209 T N 0.987 115.523 114.554 -0.031 0.000 2.942 209 T HA -0.039 4.312 4.350 0.002 0.000 0.265 209 T C 1.035 175.716 174.700 -0.031 0.000 1.062 209 T CA 0.453 62.538 62.100 -0.024 0.000 1.139 209 T CB -0.136 68.719 68.868 -0.022 0.000 0.883 209 T HN 0.380 nan 8.240 nan 0.000 0.468 210 N N 0.496 119.166 118.700 -0.051 0.000 2.626 210 N HA 0.364 5.104 4.740 0.002 0.000 0.242 210 N C 0.317 175.776 175.510 -0.085 0.000 1.005 210 N CA -0.476 52.540 53.050 -0.056 0.000 0.905 210 N CB 0.808 39.261 38.487 -0.057 0.000 1.128 210 N HN 0.221 nan 8.380 nan 0.000 0.512 211 M N 0.916 120.475 119.600 -0.070 0.000 2.700 211 M HA -0.093 4.388 4.480 0.002 0.000 0.249 211 M C 1.425 177.655 176.300 -0.117 0.000 1.082 211 M CA 0.630 55.868 55.300 -0.102 0.000 1.077 211 M CB -0.035 32.541 32.600 -0.041 0.000 1.477 211 M HN 0.578 nan 8.290 nan 0.000 0.529 212 S N -0.736 114.912 115.700 -0.087 0.000 2.548 212 S HA -0.004 4.467 4.470 0.002 0.000 0.215 212 S C 1.503 176.038 174.600 -0.108 0.000 0.976 212 S CA 0.312 58.472 58.200 -0.067 0.000 0.908 212 S CB -0.637 62.544 63.200 -0.033 0.000 0.781 212 S HN 0.458 nan 8.310 nan 0.000 0.519 213 V N -0.308 119.508 119.914 -0.163 0.000 3.444 213 V HA 0.381 4.502 4.120 0.002 0.000 0.271 213 V C 0.425 176.346 176.094 -0.288 0.000 1.188 213 V CA 0.249 62.418 62.300 -0.218 0.000 1.168 213 V CB -1.036 30.647 31.823 -0.233 0.000 0.810 213 V HN 0.472 nan 8.190 nan 0.000 0.500 214 L N 2.791 123.817 121.223 -0.329 0.000 2.312 214 L HA 0.508 4.849 4.340 0.002 0.000 0.281 214 L C -1.950 174.854 176.870 -0.110 0.000 1.070 214 L CA -1.945 52.617 54.840 -0.463 0.000 0.805 214 L CB 1.499 42.869 42.059 -1.149 0.000 1.174 214 L HN 0.107 nan 8.230 nan 0.000 0.434 215 P HA 0.043 nan 4.420 nan 0.000 0.274 215 P C -0.706 176.883 177.300 0.482 0.000 1.231 215 P CA -0.530 62.724 63.100 0.256 0.000 0.790 215 P CB 0.788 32.663 31.700 0.291 0.000 0.951 216 E N 1.584 122.010 120.200 0.376 0.000 2.480 216 E HA 0.039 4.389 4.350 0.002 0.000 0.258 216 E C -0.245 176.570 176.600 0.359 0.000 0.984 216 E CA -0.215 56.412 56.400 0.379 0.000 0.930 216 E CB -0.020 29.898 29.700 0.363 0.000 0.936 216 E HN 0.315 nan 8.360 nan 0.000 0.466 217 I N 5.936 126.600 120.570 0.157 0.000 2.421 217 I HA 0.039 4.210 4.170 0.002 0.000 0.291 217 I C 0.691 176.821 176.117 0.021 0.000 1.089 217 I CA 0.297 61.605 61.300 0.013 0.000 1.354 217 I CB 0.294 38.136 38.000 -0.263 0.000 1.413 217 I HN 0.314 nan 8.210 nan 0.000 0.513 218 K N 4.350 124.787 120.400 0.060 0.000 2.168 218 K HA 0.485 4.806 4.320 0.002 0.000 0.239 218 K C 0.265 176.872 176.600 0.012 0.000 0.999 218 K CA -0.696 55.562 56.287 -0.049 0.000 0.900 218 K CB 1.604 33.933 32.500 -0.285 0.000 1.111 218 K HN 0.668 nan 8.250 nan 0.000 0.452 219 S N -0.302 115.385 115.700 -0.023 0.000 2.655 219 S HA 0.088 4.559 4.470 0.002 0.000 0.265 219 S C 0.727 175.435 174.600 0.178 0.000 1.240 219 S CA -0.423 57.804 58.200 0.045 0.000 0.986 219 S CB 0.603 63.816 63.200 0.022 0.000 0.985 219 S HN 0.586 nan 8.310 nan 0.000 0.562 220 N N -0.705 118.110 118.700 0.192 0.000 2.309 220 N HA 0.062 4.803 4.740 0.002 0.000 0.182 220 N C -0.332 175.360 175.510 0.304 0.000 1.018 220 N CA 0.812 54.011 53.050 0.247 0.000 0.876 220 N CB -0.138 38.473 38.487 0.206 0.000 0.972 220 N HN 0.447 nan 8.380 nan 0.000 0.434 221 C N 0.087 119.545 119.300 0.263 0.000 2.322 221 C HA 0.778 5.239 4.460 0.002 0.000 0.324 221 C C 0.213 175.257 174.990 0.090 0.000 1.284 221 C CA -0.696 58.441 59.018 0.198 0.000 1.606 221 C CB 0.311 28.134 27.740 0.139 0.000 2.251 221 C HN 0.243 nan 8.230 nan 0.000 0.502 222 S N 2.049 117.767 115.700 0.031 0.000 2.710 222 S HA 0.257 4.727 4.470 0.002 0.000 0.274 222 S C -1.877 172.531 174.600 -0.321 0.000 1.029 222 S CA -0.614 57.420 58.200 -0.277 0.000 0.864 222 S CB 0.600 63.415 63.200 -0.642 0.000 1.103 222 S HN 0.794 nan 8.310 nan 0.000 0.460 223 N N 1.583 120.054 118.700 -0.382 0.000 2.420 223 N HA 0.456 5.197 4.740 0.002 0.000 0.249 223 N C -0.273 175.012 175.510 -0.375 0.000 1.033 223 N CA -0.265 52.654 53.050 -0.218 0.000 0.944 223 N CB -0.040 38.380 38.487 -0.112 0.000 1.113 223 N HN 0.505 nan 8.380 nan 0.000 0.502 224 F N 1.948 121.848 119.950 -0.083 0.000 2.727 224 F HA 0.424 4.952 4.527 0.001 0.000 0.302 224 F C 1.543 177.461 175.800 0.197 0.000 1.097 224 F CA 0.617 58.575 58.000 -0.070 0.000 1.330 224 F CB 0.170 39.170 39.000 0.001 0.000 1.084 224 F HN 0.651 nan 8.300 nan 0.000 0.578 225 G N 0.207 109.157 108.800 0.250 0.000 2.381 225 G HA2 0.041 4.002 3.960 0.002 0.000 0.672 225 G HA3 0.041 4.002 3.960 0.002 0.000 0.672 225 G C -1.505 173.481 174.900 0.145 0.000 1.324 225 G CA -1.273 43.953 45.100 0.210 0.000 0.975 225 G HN -0.004 nan 8.290 nan 0.000 0.593 226 L N -0.181 121.104 121.223 0.103 0.000 2.344 226 L HA 0.626 4.967 4.340 0.002 0.000 0.272 226 L C 0.876 177.789 176.870 0.071 0.000 1.035 226 L CA -1.286 53.602 54.840 0.080 0.000 0.807 226 L CB 1.781 43.875 42.059 0.057 0.000 1.237 226 L HN 0.453 nan 8.230 nan 0.000 0.442 227 V N 3.085 123.045 119.914 0.076 0.000 2.479 227 V HA 0.061 4.182 4.120 0.002 0.000 0.281 227 V C 0.786 176.905 176.094 0.041 0.000 1.031 227 V CA 0.152 62.491 62.300 0.064 0.000 1.038 227 V CB 0.647 32.531 31.823 0.102 0.000 0.981 227 V HN 0.728 nan 8.190 nan 0.000 0.478 228 K N 1.885 122.290 120.400 0.008 0.000 2.450 228 K HA 0.164 4.485 4.320 0.002 0.000 0.206 228 K C 0.917 177.490 176.600 -0.046 0.000 1.148 228 K CA 0.030 56.307 56.287 -0.016 0.000 1.014 228 K CB 0.813 33.295 32.500 -0.029 0.000 0.966 228 K HN 0.570 nan 8.250 nan 0.000 0.566 229 S N 2.840 118.507 115.700 -0.057 0.000 2.558 229 S HA -0.054 4.417 4.470 0.002 0.000 0.288 229 S C 1.125 175.627 174.600 -0.163 0.000 1.318 229 S CA 0.031 58.164 58.200 -0.113 0.000 1.056 229 S CB 0.592 63.716 63.200 -0.127 0.000 0.853 229 S HN 0.271 nan 8.310 nan 0.000 0.505 230 E N 4.159 124.205 120.200 -0.258 0.000 2.465 230 E HA -0.014 4.337 4.350 0.002 0.000 0.191 230 E C 0.585 176.953 176.600 -0.386 0.000 1.053 230 E CA 0.397 56.629 56.400 -0.280 0.000 0.869 230 E CB -0.295 29.244 29.700 -0.268 0.000 0.977 230 E HN 0.819 nan 8.360 nan 0.000 0.483 231 H N 1.027 119.875 119.070 -0.370 0.000 2.497 231 H HA 0.095 4.653 4.556 0.002 0.000 0.282 231 H C 0.892 175.984 175.328 -0.394 0.000 1.003 231 H CA 1.178 56.916 56.048 -0.517 0.000 1.307 231 H CB 1.085 30.144 29.762 -1.172 0.000 1.437 231 H HN 0.105 nan 8.280 nan 0.000 0.544 232 V N 0.200 119.989 119.914 -0.209 0.000 2.271 232 V HA 0.240 4.361 4.120 0.002 0.000 0.259 232 V C -2.038 174.122 176.094 0.110 0.000 1.030 232 V CA -1.552 60.751 62.300 0.005 0.000 0.957 232 V CB 1.622 33.423 31.823 -0.037 0.000 1.186 232 V HN -0.071 nan 8.190 nan 0.000 0.471 233 P HA -0.092 nan 4.420 nan 0.000 0.217 233 P C 0.814 178.149 177.300 0.059 0.000 1.150 233 P CA 1.291 64.410 63.100 0.032 0.000 0.832 233 P CB 0.423 32.122 31.700 -0.002 0.000 0.787 234 D N -1.380 119.071 120.400 0.085 0.000 2.310 234 D HA -0.119 4.522 4.640 0.002 0.000 0.212 234 D C 1.220 177.444 176.300 -0.126 0.000 0.965 234 D CA 0.940 54.915 54.000 -0.042 0.000 0.879 234 D CB -0.688 40.039 40.800 -0.120 0.000 0.921 234 D HN 0.355 nan 8.370 nan 0.000 0.510 235 Y N -0.171 120.144 120.300 0.026 0.000 2.468 235 Y HA 0.195 4.746 4.550 0.001 0.000 0.268 235 Y C 0.616 176.527 175.900 0.019 0.000 1.177 235 Y CA -0.833 57.289 58.100 0.038 0.000 1.265 235 Y CB 0.116 38.611 38.460 0.057 0.000 1.103 235 Y HN -0.117 nan 8.280 nan 0.000 0.522 236 L N 1.863 123.153 121.223 0.112 0.000 2.559 236 L HA -0.011 4.330 4.340 0.002 0.000 0.274 236 L C 0.494 177.394 176.870 0.050 0.000 1.205 236 L CA 0.462 55.340 54.840 0.063 0.000 0.907 236 L CB 0.044 42.117 42.059 0.024 0.000 1.153 236 L HN 0.386 nan 8.230 nan 0.000 0.490 237 N N 2.562 121.294 118.700 0.052 0.000 2.948 237 N HA -0.228 4.513 4.740 0.002 0.000 0.239 237 N C -0.308 175.234 175.510 0.053 0.000 0.954 237 N CA 1.261 54.337 53.050 0.042 0.000 0.941 237 N CB -1.617 36.883 38.487 0.023 0.000 1.101 237 N HN 0.560 nan 8.380 nan 0.000 0.579 238 I N 2.654 123.273 120.570 0.082 0.000 2.496 238 I HA 0.148 4.319 4.170 0.002 0.000 0.285 238 I C -1.703 174.471 176.117 0.096 0.000 1.080 238 I CA -1.368 59.988 61.300 0.095 0.000 1.404 238 I CB 0.790 38.880 38.000 0.150 0.000 1.403 238 I HN -0.158 nan 8.210 nan 0.000 0.539 239 P HA 0.233 nan 4.420 nan 0.000 0.280 239 P C -0.652 176.707 177.300 0.099 0.000 1.244 239 P CA -0.048 63.102 63.100 0.082 0.000 0.784 239 P CB 0.844 32.579 31.700 0.057 0.000 0.913 240 I N 3.531 124.178 120.570 0.128 0.000 2.325 240 I HA 0.174 4.345 4.170 0.002 0.000 0.291 240 I C 1.222 177.473 176.117 0.224 0.000 1.019 240 I CA 0.119 61.503 61.300 0.140 0.000 1.302 240 I CB 1.066 39.154 38.000 0.147 0.000 1.401 240 I HN 0.440 nan 8.210 nan 0.000 0.485 241 T N 0.443 115.106 114.554 0.182 0.000 3.130 241 T HA 0.304 4.655 4.350 0.002 0.000 0.288 241 T C 0.308 175.145 174.700 0.228 0.000 0.936 241 T CA -0.318 61.915 62.100 0.221 0.000 0.897 241 T CB 0.525 69.454 68.868 0.102 0.000 1.178 241 T HN 0.629 nan 8.240 nan 0.000 0.543 242 G N -0.195 108.671 108.800 0.109 0.000 2.620 242 G HA2 0.579 4.540 3.960 0.002 0.000 0.301 242 G HA3 0.579 4.540 3.960 0.002 0.000 0.301 242 G C -1.662 173.112 174.900 -0.211 0.000 1.347 242 G CA -0.819 44.310 45.100 0.048 0.000 0.971 242 G HN 0.427 nan 8.290 nan 0.000 0.488 243 C N 2.080 121.240 119.300 -0.233 0.000 2.832 243 C HA 0.791 5.252 4.460 0.002 0.000 0.383 243 C C -1.043 173.868 174.990 -0.133 0.000 1.046 243 C CA -0.532 58.265 59.018 -0.368 0.000 1.242 243 C CB -0.265 26.906 27.740 -0.949 0.000 1.693 243 C HN 0.905 nan 8.230 nan 0.000 0.497 244 I N 3.781 124.293 120.570 -0.098 0.000 2.918 244 I HA 0.680 4.851 4.170 0.002 0.000 0.301 244 I C 0.401 176.481 176.117 -0.062 0.000 1.312 244 I CA 0.055 61.326 61.300 -0.048 0.000 1.007 244 I CB 2.089 40.079 38.000 -0.017 0.000 1.281 244 I HN 0.873 nan 8.210 nan 0.000 0.440 245 G N 3.266 112.027 108.800 -0.065 0.000 2.491 245 G HA2 0.110 4.071 3.960 0.002 0.000 0.242 245 G HA3 0.110 4.071 3.960 0.002 0.000 0.242 245 G C 0.581 175.423 174.900 -0.096 0.000 1.266 245 G CA 0.425 45.470 45.100 -0.092 0.000 0.844 245 G HN 0.867 nan 8.290 nan 0.000 0.571 246 D N 1.056 121.389 120.400 -0.111 0.000 2.133 246 D HA -0.219 4.422 4.640 0.002 0.000 0.195 246 D C 1.811 178.058 176.300 -0.088 0.000 0.997 246 D CA 1.368 55.310 54.000 -0.096 0.000 0.840 246 D CB -0.124 40.622 40.800 -0.090 0.000 0.947 246 D HN 0.329 nan 8.370 nan 0.000 0.452 247 Q N -0.148 119.583 119.800 -0.116 0.000 2.167 247 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 247 Q C 2.266 178.238 176.000 -0.047 0.000 0.970 247 Q CA 1.267 57.029 55.803 -0.068 0.000 0.855 247 Q CB -0.248 28.419 28.738 -0.119 0.000 0.911 247 Q HN 0.527 nan 8.270 nan 0.000 0.438 248 Q N -0.594 119.170 119.800 -0.061 0.000 2.172 248 Q HA -0.013 4.328 4.340 0.002 0.000 0.200 248 Q C 2.140 178.114 176.000 -0.044 0.000 0.964 248 Q CA 1.122 56.904 55.803 -0.035 0.000 0.855 248 Q CB -0.230 28.494 28.738 -0.023 0.000 0.918 248 Q HN 0.146 nan 8.270 nan 0.000 0.444 249 S N 0.124 115.788 115.700 -0.060 0.000 2.370 249 S HA -0.208 4.263 4.470 0.002 0.000 0.226 249 S C 1.935 176.469 174.600 -0.110 0.000 1.033 249 S CA 1.198 59.351 58.200 -0.080 0.000 1.011 249 S CB -0.319 62.832 63.200 -0.083 0.000 0.852 249 S HN 0.512 nan 8.310 nan 0.000 0.457 250 A N -0.040 122.724 122.820 -0.093 0.000 1.972 250 A HA -0.109 4.212 4.320 0.002 0.000 0.219 250 A C 2.424 179.931 177.584 -0.128 0.000 1.169 250 A CA 1.594 53.571 52.037 -0.101 0.000 0.635 250 A CB -1.222 17.745 19.000 -0.054 0.000 0.810 250 A HN 0.722 nan 8.150 nan 0.000 0.446 251 C N -0.369 118.861 119.300 -0.117 0.000 2.425 251 C HA -0.068 4.393 4.460 0.002 0.000 0.277 251 C C 2.493 177.300 174.990 -0.304 0.000 1.280 251 C CA 0.630 59.551 59.018 -0.163 0.000 1.744 251 C CB -1.077 26.612 27.740 -0.085 0.000 1.989 251 C HN 0.577 nan 8.230 nan 0.000 0.491 252 I N 1.776 122.191 120.570 -0.259 0.000 2.163 252 I HA -0.070 4.101 4.170 0.002 0.000 0.240 252 I C 2.789 178.716 176.117 -0.317 0.000 1.081 252 I CA 2.121 63.242 61.300 -0.299 0.000 1.353 252 I CB -2.125 35.820 38.000 -0.092 0.000 1.054 252 I HN 0.365 nan 8.210 nan 0.000 0.407 253 G N 0.466 109.106 108.800 -0.267 0.000 2.485 253 G HA2 -0.224 3.737 3.960 0.002 0.000 0.221 253 G HA3 -0.224 3.737 3.960 0.002 0.000 0.221 253 G C 1.430 176.157 174.900 -0.288 0.000 1.115 253 G CA 0.346 45.262 45.100 -0.307 0.000 0.751 253 G HN 0.441 nan 8.290 nan 0.000 0.567 254 Q N -0.530 119.113 119.800 -0.261 0.000 2.280 254 Q HA 0.391 4.732 4.340 0.002 0.000 0.201 254 Q C 1.386 177.216 176.000 -0.284 0.000 0.890 254 Q CA 0.376 56.056 55.803 -0.205 0.000 0.947 254 Q CB 0.427 29.074 28.738 -0.153 0.000 1.081 254 Q HN 0.522 nan 8.270 nan 0.000 0.502 255 A N 1.510 124.031 122.820 -0.499 0.000 2.745 255 A HA -0.165 4.156 4.320 0.002 0.000 0.296 255 A C 0.357 177.504 177.584 -0.729 0.000 1.500 255 A CA 0.356 51.919 52.037 -0.790 0.000 0.766 255 A CB -1.777 17.078 19.000 -0.241 0.000 1.030 255 A HN 0.311 nan 8.150 nan 0.000 0.489 256 I N 0.627 120.778 120.570 -0.698 0.000 2.571 256 I HA 0.161 4.332 4.170 0.002 0.000 0.282 256 I C 0.804 176.814 176.117 -0.178 0.000 1.085 256 I CA -0.049 61.064 61.300 -0.311 0.000 1.677 256 I CB -1.536 36.348 38.000 -0.194 0.000 1.460 256 I HN 0.412 nan 8.210 nan 0.000 0.693 257 F N 0.547 120.545 119.950 0.079 0.000 2.569 257 F HA 0.110 4.637 4.527 0.001 0.000 0.295 257 F C 0.942 176.849 175.800 0.178 0.000 1.115 257 F CA 0.164 58.258 58.000 0.157 0.000 1.450 257 F CB 0.032 39.089 39.000 0.094 0.000 1.107 257 F HN 0.175 nan 8.300 nan 0.000 0.563 258 D N -0.402 120.161 120.400 0.272 0.000 2.350 258 D HA 0.221 4.862 4.640 0.002 0.000 0.238 258 D C -0.304 176.090 176.300 0.156 0.000 0.989 258 D CA -0.600 53.518 54.000 0.197 0.000 0.921 258 D CB 1.276 42.181 40.800 0.175 0.000 1.297 258 D HN 0.003 nan 8.370 nan 0.000 0.490 259 E N -0.539 119.736 120.200 0.125 0.000 2.413 259 E HA 0.332 4.682 4.350 0.002 0.000 0.263 259 E C 0.990 177.622 176.600 0.054 0.000 1.015 259 E CA 0.226 56.668 56.400 0.070 0.000 0.916 259 E CB 0.338 30.062 29.700 0.039 0.000 0.947 259 E HN 0.628 nan 8.360 nan 0.000 0.440 260 G N 2.246 111.016 108.800 -0.050 0.000 2.176 260 G HA2 -0.337 3.624 3.960 0.002 0.000 0.253 260 G HA3 -0.337 3.624 3.960 0.002 0.000 0.253 260 G C -0.050 174.793 174.900 -0.094 0.000 0.979 260 G CA 0.244 45.220 45.100 -0.207 0.000 0.641 260 G HN 0.614 nan 8.290 nan 0.000 0.530 261 E N 0.743 120.969 120.200 0.042 0.000 2.259 261 E HA 0.637 4.988 4.350 0.002 0.000 0.281 261 E C 0.308 176.906 176.600 -0.003 0.000 1.027 261 E CA 0.352 56.783 56.400 0.051 0.000 0.838 261 E CB 1.190 30.937 29.700 0.078 0.000 1.066 261 E HN 0.747 nan 8.360 nan 0.000 0.401 262 A N 3.680 126.487 122.820 -0.022 0.000 2.435 262 A HA 0.580 4.901 4.320 0.002 0.000 0.304 262 A C -1.189 176.361 177.584 -0.057 0.000 1.064 262 A CA -0.942 51.069 52.037 -0.043 0.000 0.727 262 A CB 1.169 20.138 19.000 -0.052 0.000 1.284 262 A HN 0.609 nan 8.150 nan 0.000 0.415 263 K N -0.282 120.076 120.400 -0.070 0.000 2.316 263 K HA 0.731 5.052 4.320 0.002 0.000 0.251 263 K C -1.116 175.401 176.600 -0.138 0.000 0.934 263 K CA -0.530 55.702 56.287 -0.091 0.000 0.802 263 K CB 1.871 34.317 32.500 -0.090 0.000 1.171 263 K HN 0.626 nan 8.250 nan 0.000 0.426 264 C N 2.176 121.366 119.300 -0.185 0.000 2.441 264 C HA 0.556 5.016 4.460 0.002 0.000 0.318 264 C C -0.651 174.091 174.990 -0.414 0.000 1.222 264 C CA -0.082 58.723 59.018 -0.354 0.000 1.474 264 C CB 1.102 28.596 27.740 -0.409 0.000 2.125 264 C HN 0.911 nan 8.230 nan 0.000 0.479 265 T N 5.452 119.585 114.554 -0.701 0.000 2.767 265 T HA 0.396 4.747 4.350 0.002 0.000 0.288 265 T C -1.056 173.316 174.700 -0.546 0.000 0.963 265 T CA 0.158 61.897 62.100 -0.602 0.000 1.019 265 T CB 0.329 68.691 68.868 -0.843 0.000 0.923 265 T HN 0.611 nan 8.240 nan 0.000 0.468 266 Y N 2.309 122.489 120.300 -0.200 0.000 2.960 266 Y HA 0.525 5.076 4.550 0.002 0.000 0.343 266 Y C 0.986 176.853 175.900 -0.055 0.000 1.106 266 Y CA -0.762 57.282 58.100 -0.094 0.000 1.221 266 Y CB 0.568 39.040 38.460 0.020 0.000 1.232 266 Y HN 0.840 nan 8.280 nan 0.000 0.577 267 G N -0.147 108.682 108.800 0.048 0.000 3.008 267 G HA2 0.156 4.117 3.960 0.002 0.000 0.181 267 G HA3 0.156 4.117 3.960 0.002 0.000 0.181 267 G C 0.906 175.849 174.900 0.070 0.000 1.309 267 G CA -0.312 44.828 45.100 0.066 0.000 1.009 267 G HN 0.268 nan 8.290 nan 0.000 0.584 268 T N 0.376 114.979 114.554 0.081 0.000 2.620 268 T HA -0.064 4.287 4.350 0.002 0.000 0.267 268 T C 1.404 176.165 174.700 0.101 0.000 1.044 268 T CA 1.650 63.799 62.100 0.082 0.000 1.161 268 T CB -0.654 68.271 68.868 0.096 0.000 0.862 268 T HN 0.686 nan 8.240 nan 0.000 0.438 269 G N 0.322 109.215 108.800 0.156 0.000 2.400 269 G HA2 0.502 4.463 3.960 0.002 0.000 0.301 269 G HA3 0.502 4.463 3.960 0.002 0.000 0.301 269 G C -1.191 173.784 174.900 0.125 0.000 1.154 269 G CA -0.473 44.744 45.100 0.195 0.000 0.852 269 G HN 0.272 nan 8.290 nan 0.000 0.511 270 V N 2.639 122.588 119.914 0.058 0.000 2.376 270 V HA 0.626 4.747 4.120 0.002 0.000 0.287 270 V C -0.637 175.399 176.094 -0.097 0.000 1.015 270 V CA -0.486 61.728 62.300 -0.144 0.000 0.834 270 V CB -0.043 31.714 31.823 -0.109 0.000 1.001 270 V HN 0.709 nan 8.190 nan 0.000 0.428 271 F N 4.303 124.130 119.950 -0.206 0.000 2.662 271 F HA 0.950 5.478 4.527 0.002 0.000 0.312 271 F C -1.412 174.275 175.800 -0.188 0.000 1.113 271 F CA -1.514 56.377 58.000 -0.181 0.000 0.951 271 F CB 1.931 40.845 39.000 -0.143 0.000 1.344 271 F HN 0.386 nan 8.300 nan 0.000 0.462 272 L N 2.119 123.374 121.223 0.054 0.000 2.422 272 L HA 0.841 5.182 4.340 0.002 0.000 0.264 272 L C -2.171 174.724 176.870 0.041 0.000 0.984 272 L CA -0.686 54.125 54.840 -0.047 0.000 0.819 272 L CB 2.181 44.181 42.059 -0.098 0.000 1.330 272 L HN 0.784 nan 8.230 nan 0.000 0.410 273 L N 5.218 126.445 121.223 0.007 0.000 2.381 273 L HA 0.589 4.929 4.340 0.002 0.000 0.274 273 L C -0.859 175.999 176.870 -0.019 0.000 0.988 273 L CA -0.053 54.792 54.840 0.009 0.000 0.824 273 L CB 1.930 44.001 42.059 0.021 0.000 1.263 273 L HN 0.522 nan 8.230 nan 0.000 0.410 274 I N 3.149 123.709 120.570 -0.017 0.000 2.330 274 I HA 0.268 4.439 4.170 0.002 0.000 0.289 274 I C 0.041 176.148 176.117 -0.017 0.000 1.001 274 I CA -0.671 60.614 61.300 -0.025 0.000 1.193 274 I CB 1.356 39.336 38.000 -0.034 0.000 1.345 274 I HN 0.559 nan 8.210 nan 0.000 0.461 275 N N 4.727 123.421 118.700 -0.011 0.000 2.440 275 N HA -0.033 4.707 4.740 0.002 0.000 0.265 275 N C 0.766 176.272 175.510 -0.007 0.000 1.239 275 N CA 0.312 53.361 53.050 -0.002 0.000 0.909 275 N CB 0.968 39.473 38.487 0.030 0.000 1.066 275 N HN 0.722 nan 8.380 nan 0.000 0.474 276 T N 1.168 115.719 114.554 -0.006 0.000 3.223 276 T HA 0.350 4.701 4.350 0.002 0.000 0.259 276 T C 1.137 175.840 174.700 0.005 0.000 1.015 276 T CA 0.118 62.214 62.100 -0.007 0.000 0.908 276 T CB -0.505 68.353 68.868 -0.017 0.000 1.054 276 T HN 0.648 nan 8.240 nan 0.000 0.567 277 G N 2.495 111.296 108.800 0.002 0.000 2.596 277 G HA2 -0.337 3.623 3.960 0.002 0.000 0.295 277 G HA3 -0.337 3.623 3.960 0.002 0.000 0.295 277 G C 0.452 175.357 174.900 0.008 0.000 1.240 277 G CA 0.486 45.586 45.100 -0.001 0.000 0.985 277 G HN 0.505 nan 8.290 nan 0.000 0.555 278 E N 1.133 121.350 120.200 0.028 0.000 2.472 278 E HA 0.111 4.462 4.350 0.002 0.000 0.196 278 E C 0.965 177.629 176.600 0.106 0.000 1.033 278 E CA 0.464 56.913 56.400 0.081 0.000 0.886 278 E CB 0.112 29.829 29.700 0.029 0.000 0.944 278 E HN 0.629 nan 8.360 nan 0.000 0.492 279 K N 1.229 121.640 120.400 0.017 0.000 2.378 279 K HA 0.159 4.480 4.320 0.002 0.000 0.288 279 K C -0.247 176.199 176.600 -0.256 0.000 1.057 279 K CA -0.330 55.901 56.287 -0.094 0.000 0.971 279 K CB 1.044 33.502 32.500 -0.071 0.000 0.975 279 K HN -0.251 nan 8.250 nan 0.000 0.475 280 V N 4.657 124.248 119.914 -0.538 0.000 2.390 280 V HA 0.002 4.123 4.120 0.002 0.000 0.260 280 V C 0.058 175.799 176.094 -0.588 0.000 1.043 280 V CA -0.502 61.300 62.300 -0.830 0.000 1.047 280 V CB 0.248 31.490 31.823 -0.969 0.000 1.066 280 V HN 0.543 nan 8.190 nan 0.000 0.481 281 V N 6.484 126.128 119.914 -0.450 0.000 2.383 281 V HA 0.363 4.484 4.120 0.002 0.000 0.275 281 V C -0.371 175.520 176.094 -0.339 0.000 1.036 281 V CA -0.689 61.436 62.300 -0.292 0.000 0.889 281 V CB 0.735 32.477 31.823 -0.134 0.000 0.985 281 V HN 0.665 nan 8.190 nan 0.000 0.459 282 Y N 2.354 122.614 120.300 -0.066 0.000 2.308 282 Y HA 0.412 4.963 4.550 0.001 0.000 0.329 282 Y C 0.920 176.799 175.900 -0.036 0.000 1.111 282 Y CA -0.067 58.000 58.100 -0.055 0.000 1.179 282 Y CB 1.641 40.072 38.460 -0.049 0.000 1.201 282 Y HN 0.614 nan 8.280 nan 0.000 0.483 283 S N 0.680 116.449 115.700 0.115 0.000 2.584 283 S HA 0.134 4.605 4.470 0.002 0.000 0.273 283 S C 1.040 175.686 174.600 0.076 0.000 1.311 283 S CA -0.081 58.160 58.200 0.069 0.000 1.034 283 S CB 0.441 63.666 63.200 0.043 0.000 0.939 283 S HN 0.849 nan 8.310 nan 0.000 0.513 284 T N 0.326 114.929 114.554 0.082 0.000 3.086 284 T HA 0.148 4.499 4.350 0.002 0.000 0.250 284 T C 0.863 175.638 174.700 0.125 0.000 1.074 284 T CA -0.000 62.155 62.100 0.092 0.000 0.988 284 T CB -0.486 68.429 68.868 0.078 0.000 0.988 284 T HN 0.499 nan 8.240 nan 0.000 0.530 285 C N 1.235 120.623 119.300 0.147 0.000 3.115 285 C HA 0.728 5.189 4.460 0.002 0.000 0.277 285 C C 1.924 177.156 174.990 0.404 0.000 1.460 285 C CA -0.443 58.722 59.018 0.244 0.000 1.789 285 C CB -0.752 27.102 27.740 0.190 0.000 2.674 285 C HN 0.849 nan 8.230 nan 0.000 0.582 286 G N 1.447 110.358 108.800 0.185 0.000 2.136 286 G HA2 -0.215 3.746 3.960 0.002 0.000 0.242 286 G HA3 -0.215 3.746 3.960 0.002 0.000 0.242 286 G C -0.033 174.932 174.900 0.109 0.000 0.989 286 G CA 0.098 45.200 45.100 0.004 0.000 0.682 286 G HN 0.512 nan 8.290 nan 0.000 0.522 287 L N -0.200 121.107 121.223 0.141 0.000 2.468 287 L HA 0.589 4.930 4.340 0.002 0.000 0.254 287 L C 1.240 178.120 176.870 0.017 0.000 1.171 287 L CA -0.922 53.992 54.840 0.124 0.000 0.809 287 L CB 0.699 42.826 42.059 0.113 0.000 1.155 287 L HN 0.058 nan 8.230 nan 0.000 0.473 288 I N 0.280 120.873 120.570 0.039 0.000 2.342 288 I HA 0.121 4.292 4.170 0.002 0.000 0.291 288 I C -0.031 176.108 176.117 0.037 0.000 1.010 288 I CA -0.117 61.200 61.300 0.027 0.000 1.308 288 I CB 1.349 39.395 38.000 0.076 0.000 1.400 288 I HN 0.533 nan 8.210 nan 0.000 0.488 289 T N 4.719 119.292 114.554 0.032 0.000 2.729 289 T HA 0.245 4.596 4.350 0.002 0.000 0.296 289 T C 0.079 174.823 174.700 0.074 0.000 0.928 289 T CA -0.063 62.042 62.100 0.008 0.000 1.045 289 T CB 0.787 69.604 68.868 -0.086 0.000 0.902 289 T HN 0.654 nan 8.240 nan 0.000 0.500 290 T N 2.499 117.103 114.554 0.084 0.000 2.831 290 T HA 0.619 4.970 4.350 0.002 0.000 0.287 290 T C -0.790 173.964 174.700 0.089 0.000 1.070 290 T CA -0.928 61.229 62.100 0.095 0.000 1.010 290 T CB 0.730 69.633 68.868 0.057 0.000 1.264 290 T HN 0.310 nan 8.240 nan 0.000 0.532 291 I N 2.631 123.185 120.570 -0.026 0.000 2.325 291 I HA 0.243 4.414 4.170 0.002 0.000 0.291 291 I C 1.703 177.710 176.117 -0.184 0.000 1.019 291 I CA -0.241 60.925 61.300 -0.223 0.000 1.302 291 I CB 0.397 38.247 38.000 -0.250 0.000 1.401 291 I HN 0.801 nan 8.210 nan 0.000 0.485 292 C N 7.644 126.794 119.300 -0.251 0.000 2.508 292 C HA -0.028 4.433 4.460 0.002 0.000 0.280 292 C C 0.443 175.410 174.990 -0.038 0.000 1.262 292 C CA 0.791 59.726 59.018 -0.138 0.000 1.706 292 C CB -0.455 27.171 27.740 -0.189 0.000 2.078 292 C HN 0.776 nan 8.230 nan 0.000 0.480 293 Y N -1.640 118.502 120.300 -0.263 0.000 2.687 293 Y HA 0.525 5.076 4.550 0.001 0.000 0.338 293 Y C -0.922 174.761 175.900 -0.362 0.000 1.189 293 Y CA -1.374 56.553 58.100 -0.288 0.000 1.097 293 Y CB 0.393 38.655 38.460 -0.331 0.000 1.342 293 Y HN 0.066 nan 8.280 nan 0.000 0.461 294 K N 2.117 122.436 120.400 -0.135 0.000 2.637 294 K HA 0.448 4.768 4.320 0.002 0.000 0.248 294 K C -1.050 175.566 176.600 0.026 0.000 0.971 294 K CA -0.658 55.536 56.287 -0.154 0.000 0.858 294 K CB 0.670 33.077 32.500 -0.156 0.000 1.170 294 K HN 0.581 nan 8.250 nan 0.000 0.443 295 F N 1.200 121.235 119.950 0.143 0.000 2.060 295 F HA -0.008 4.520 4.527 0.001 0.000 0.295 295 F C 0.956 176.776 175.800 0.033 0.000 1.120 295 F CA 0.767 58.818 58.000 0.085 0.000 1.205 295 F CB -0.125 38.908 39.000 0.054 0.000 0.986 295 F HN 0.466 nan 8.300 nan 0.000 0.470 296 N N -0.122 118.705 118.700 0.211 0.000 2.380 296 N HA 0.087 4.827 4.740 0.002 0.000 0.290 296 N C 0.258 175.790 175.510 0.037 0.000 1.236 296 N CA -0.468 52.639 53.050 0.096 0.000 0.780 296 N CB 1.272 39.807 38.487 0.079 0.000 1.438 296 N HN -0.082 nan 8.380 nan 0.000 0.491 297 D N 0.480 120.884 120.400 0.006 0.000 2.158 297 D HA -0.153 4.488 4.640 0.002 0.000 0.197 297 D C 0.839 177.135 176.300 -0.007 0.000 0.995 297 D CA 1.562 55.555 54.000 -0.012 0.000 0.846 297 D CB 0.013 40.799 40.800 -0.023 0.000 0.941 297 D HN 0.439 nan 8.370 nan 0.000 0.456 298 N N 0.693 119.395 118.700 0.004 0.000 2.453 298 N HA -0.062 4.679 4.740 0.002 0.000 0.183 298 N C -0.293 175.220 175.510 0.005 0.000 1.041 298 N CA 0.565 53.618 53.050 0.005 0.000 0.900 298 N CB 0.131 38.624 38.487 0.011 0.000 0.961 298 N HN 0.148 nan 8.380 nan 0.000 0.443 299 D N 0.637 121.041 120.400 0.006 0.000 2.302 299 D HA 0.098 4.739 4.640 0.002 0.000 0.248 299 D C 0.125 176.402 176.300 -0.038 0.000 1.094 299 D CA -0.001 53.997 54.000 -0.003 0.000 0.897 299 D CB 0.867 41.677 40.800 0.016 0.000 1.200 299 D HN -0.020 nan 8.370 nan 0.000 0.429 300 K N 2.840 123.216 120.400 -0.041 0.000 2.368 300 K HA 0.175 4.496 4.320 0.002 0.000 0.282 300 K C -2.055 174.460 176.600 -0.142 0.000 1.035 300 K CA -1.144 55.110 56.287 -0.055 0.000 0.973 300 K CB 0.469 32.954 32.500 -0.025 0.000 0.957 300 K HN 0.251 nan 8.250 nan 0.000 0.474 301 P HA 0.052 nan 4.420 nan 0.000 0.272 301 P C -0.950 176.021 177.300 -0.549 0.000 1.223 301 P CA -0.141 62.699 63.100 -0.433 0.000 0.784 301 P CB 0.702 32.073 31.700 -0.549 0.000 0.923 302 K N 2.141 122.085 120.400 -0.760 0.000 2.130 302 K HA 0.350 4.671 4.320 0.002 0.000 0.268 302 K C -0.204 175.968 176.600 -0.713 0.000 0.983 302 K CA -0.413 55.468 56.287 -0.677 0.000 0.893 302 K CB 0.715 32.691 32.500 -0.874 0.000 1.066 302 K HN 0.439 nan 8.250 nan 0.000 0.450 303 Y N -0.156 119.990 120.300 -0.258 0.000 2.519 303 Y HA 0.548 5.099 4.550 0.002 0.000 0.324 303 Y C 0.358 176.167 175.900 -0.151 0.000 1.214 303 Y CA -0.522 57.462 58.100 -0.193 0.000 1.260 303 Y CB 1.886 40.240 38.460 -0.177 0.000 1.311 303 Y HN 0.673 nan 8.280 nan 0.000 0.505 304 A N 1.197 124.054 122.820 0.061 0.000 2.566 304 A HA 0.821 5.142 4.320 0.002 0.000 0.292 304 A C -1.972 175.622 177.584 0.016 0.000 1.112 304 A CA -0.746 51.300 52.037 0.014 0.000 0.707 304 A CB 1.330 20.324 19.000 -0.010 0.000 1.302 304 A HN 0.678 nan 8.150 nan 0.000 0.409 305 L N 0.545 121.769 121.223 0.002 0.000 2.346 305 L HA 0.657 4.997 4.340 0.002 0.000 0.274 305 L C -0.253 176.626 176.870 0.014 0.000 1.007 305 L CA -0.363 54.480 54.840 0.004 0.000 0.818 305 L CB 2.133 44.188 42.059 -0.007 0.000 1.284 305 L HN 0.906 nan 8.230 nan 0.000 0.424 306 E N 0.904 121.121 120.200 0.029 0.000 2.248 306 E HA 0.700 5.051 4.350 0.002 0.000 0.267 306 E C -0.995 175.635 176.600 0.051 0.000 0.877 306 E CA -0.559 55.865 56.400 0.040 0.000 0.759 306 E CB 2.275 31.999 29.700 0.041 0.000 1.182 306 E HN 0.688 nan 8.360 nan 0.000 0.418 307 G N 1.203 110.034 108.800 0.051 0.000 2.719 307 G HA2 0.493 4.454 3.960 0.002 0.000 0.298 307 G HA3 0.493 4.454 3.960 0.002 0.000 0.298 307 G C -1.517 173.407 174.900 0.040 0.000 1.411 307 G CA -0.486 44.640 45.100 0.044 0.000 0.991 307 G HN 0.341 nan 8.290 nan 0.000 0.509 308 S N 0.306 116.006 115.700 -0.000 0.000 2.538 308 S HA 0.519 4.990 4.470 0.002 0.000 0.288 308 S C 0.364 174.813 174.600 -0.252 0.000 1.108 308 S CA -0.801 57.366 58.200 -0.055 0.000 0.971 308 S CB 1.099 64.258 63.200 -0.069 0.000 1.041 308 S HN 1.089 nan 8.310 nan 0.000 0.483 309 I N 2.305 122.709 120.570 -0.277 0.000 3.805 309 I HA 0.629 4.800 4.170 0.002 0.000 0.337 309 I C 0.917 176.656 176.117 -0.629 0.000 1.539 309 I CA -0.177 60.861 61.300 -0.437 0.000 1.176 309 I CB -0.624 37.293 38.000 -0.138 0.000 1.248 309 I HN 0.859 nan 8.210 nan 0.000 0.437 310 G N 2.579 110.925 108.800 -0.757 0.000 2.564 310 G HA2 -0.354 3.607 3.960 0.002 0.000 0.273 310 G HA3 -0.354 3.607 3.960 0.002 0.000 0.273 310 G C 0.449 175.313 174.900 -0.061 0.000 1.242 310 G CA 0.449 45.323 45.100 -0.376 0.000 0.951 310 G HN 0.746 nan 8.290 nan 0.000 0.564 311 T N -1.492 113.093 114.554 0.052 0.000 3.467 311 T HA 0.626 4.977 4.350 0.002 0.000 0.232 311 T C 1.805 176.544 174.700 0.066 0.000 0.876 311 T CA 0.865 63.013 62.100 0.080 0.000 0.939 311 T CB 0.446 69.373 68.868 0.098 0.000 1.165 311 T HN 1.840 nan 8.240 nan 0.000 0.615 312 A N 1.771 124.625 122.820 0.056 0.000 1.948 312 A HA 0.069 4.390 4.320 0.002 0.000 0.220 312 A C 2.536 180.139 177.584 0.032 0.000 1.177 312 A CA 1.662 53.740 52.037 0.068 0.000 0.636 312 A CB -1.418 17.621 19.000 0.065 0.000 0.815 312 A HN 0.697 nan 8.150 nan 0.000 0.449 313 G N -1.073 107.743 108.800 0.027 0.000 2.470 313 G HA2 -0.104 3.857 3.960 0.002 0.000 0.220 313 G HA3 -0.104 3.857 3.960 0.002 0.000 0.220 313 G C 1.613 176.500 174.900 -0.021 0.000 1.121 313 G CA 1.149 46.247 45.100 -0.003 0.000 0.766 313 G HN 0.498 nan 8.290 nan 0.000 0.553 314 S N 0.545 116.236 115.700 -0.015 0.000 2.474 314 S HA -0.009 4.462 4.470 0.002 0.000 0.235 314 S C 2.443 176.972 174.600 -0.118 0.000 0.997 314 S CA 0.746 58.919 58.200 -0.045 0.000 0.949 314 S CB -0.228 62.953 63.200 -0.033 0.000 0.766 314 S HN 0.535 nan 8.310 nan 0.000 0.517 315 G N 1.367 110.076 108.800 -0.152 0.000 2.450 315 G HA2 -0.167 3.794 3.960 0.002 0.000 0.220 315 G HA3 -0.167 3.794 3.960 0.002 0.000 0.220 315 G C 1.356 176.245 174.900 -0.019 0.000 1.130 315 G CA 0.945 45.933 45.100 -0.187 0.000 0.760 315 G HN 0.463 nan 8.290 nan 0.000 0.557 316 V N 1.379 121.269 119.914 -0.039 0.000 2.427 316 V HA -0.169 3.952 4.120 0.002 0.000 0.248 316 V C 3.072 179.170 176.094 0.007 0.000 1.051 316 V CA 2.089 64.374 62.300 -0.025 0.000 1.048 316 V CB -0.435 31.341 31.823 -0.079 0.000 0.666 316 V HN 0.408 nan 8.190 nan 0.000 0.456 317 S N -1.032 114.670 115.700 0.002 0.000 2.382 317 S HA -0.282 4.189 4.470 0.002 0.000 0.228 317 S C 1.533 176.152 174.600 0.032 0.000 1.027 317 S CA 1.806 60.010 58.200 0.007 0.000 0.991 317 S CB -0.582 62.619 63.200 0.002 0.000 0.823 317 S HN 0.802 nan 8.310 nan 0.000 0.469 318 W N 2.525 123.730 121.300 -0.158 0.000 2.388 318 W HA 0.001 4.662 4.660 0.001 0.000 0.294 318 W C 1.607 178.100 176.519 -0.044 0.000 1.212 318 W CA 0.809 58.065 57.345 -0.149 0.000 1.271 318 W CB -0.319 28.928 29.460 -0.354 0.000 1.126 318 W HN 0.164 nan 8.180 nan 0.000 0.535 319 L N 0.274 121.639 121.223 0.237 0.000 2.042 319 L HA -0.285 4.056 4.340 0.002 0.000 0.210 319 L C 2.505 179.326 176.870 -0.081 0.000 1.076 319 L CA 1.363 56.252 54.840 0.082 0.000 0.749 319 L CB -1.152 41.002 42.059 0.158 0.000 0.893 319 L HN 0.093 nan 8.230 nan 0.000 0.432 320 L N -0.141 121.047 121.223 -0.058 0.000 2.056 320 L HA -0.219 4.121 4.340 0.002 0.000 0.207 320 L C 2.759 179.558 176.870 -0.119 0.000 1.078 320 L CA 1.309 56.105 54.840 -0.073 0.000 0.749 320 L CB -0.421 41.611 42.059 -0.044 0.000 0.901 320 L HN 0.267 nan 8.230 nan 0.000 0.433 321 K N 0.702 121.004 120.400 -0.164 0.000 2.103 321 K HA -0.183 4.138 4.320 0.002 0.000 0.207 321 K C 1.190 177.633 176.600 -0.262 0.000 1.048 321 K CA 1.878 58.045 56.287 -0.200 0.000 0.930 321 K CB -0.049 32.321 32.500 -0.217 0.000 0.716 321 K HN 0.395 nan 8.250 nan 0.000 0.444 322 N N 0.199 118.664 118.700 -0.392 0.000 2.268 322 N HA 0.045 4.786 4.740 0.002 0.000 0.204 322 N C -0.672 174.711 175.510 -0.212 0.000 1.124 322 N CA -0.103 52.721 53.050 -0.377 0.000 0.838 322 N CB 0.646 38.730 38.487 -0.671 0.000 0.994 322 N HN 0.063 nan 8.380 nan 0.000 0.489 323 K N -0.591 119.717 120.400 -0.152 0.000 3.446 323 K HA -0.188 4.133 4.320 0.002 0.000 0.312 323 K C 0.553 177.120 176.600 -0.055 0.000 1.329 323 K CA 0.476 56.713 56.287 -0.084 0.000 0.935 323 K CB -1.922 30.539 32.500 -0.066 0.000 1.281 323 K HN 0.325 nan 8.250 nan 0.000 0.457 324 L N 0.530 121.718 121.223 -0.058 0.000 2.465 324 L HA 0.083 4.424 4.340 0.002 0.000 0.224 324 L C 1.353 178.230 176.870 0.012 0.000 1.145 324 L CA 0.895 55.736 54.840 0.001 0.000 0.834 324 L CB -0.157 41.934 42.059 0.053 0.000 0.944 324 L HN 0.300 nan 8.230 nan 0.000 0.451 325 I N -6.770 113.795 120.570 -0.009 0.000 3.006 325 I HA 0.366 4.537 4.170 0.002 0.000 0.306 325 I C -0.640 175.464 176.117 -0.022 0.000 1.250 325 I CA -0.768 60.526 61.300 -0.011 0.000 0.996 325 I CB 1.849 39.843 38.000 -0.010 0.000 1.261 325 I HN -0.327 nan 8.210 nan 0.000 0.442 326 D N 0.790 121.178 120.400 -0.019 0.000 2.355 326 D HA 0.149 4.789 4.640 0.002 0.000 0.206 326 D C -0.613 175.675 176.300 -0.020 0.000 1.010 326 D CA 1.146 55.134 54.000 -0.021 0.000 0.875 326 D CB 0.498 41.288 40.800 -0.016 0.000 0.966 326 D HN 0.714 nan 8.370 nan 0.000 0.512 327 D N -2.311 118.077 120.400 -0.020 0.000 2.803 327 D HA 0.193 4.834 4.640 0.002 0.000 0.218 327 D C -2.218 174.068 176.300 -0.024 0.000 1.245 327 D CA -1.605 52.383 54.000 -0.020 0.000 0.821 327 D CB 1.958 42.748 40.800 -0.016 0.000 1.626 327 D HN -0.348 nan 8.370 nan 0.000 0.487 328 P HA -0.148 nan 4.420 nan 0.000 0.220 328 P C 1.135 178.411 177.300 -0.040 0.000 1.144 328 P CA 1.198 64.275 63.100 -0.038 0.000 0.800 328 P CB 0.125 31.804 31.700 -0.035 0.000 0.772 329 S N -0.626 115.057 115.700 -0.028 0.000 2.406 329 S HA -0.167 4.304 4.470 0.002 0.000 0.228 329 S C 2.011 176.596 174.600 -0.025 0.000 1.020 329 S CA 0.853 59.039 58.200 -0.023 0.000 0.965 329 S CB -1.012 62.180 63.200 -0.014 0.000 0.798 329 S HN 0.158 nan 8.310 nan 0.000 0.488 330 E N 1.034 121.219 120.200 -0.024 0.000 2.331 330 E HA -0.111 4.239 4.350 0.002 0.000 0.199 330 E C 1.980 178.560 176.600 -0.032 0.000 1.008 330 E CA 0.831 57.216 56.400 -0.024 0.000 0.843 330 E CB -0.380 29.308 29.700 -0.020 0.000 0.761 330 E HN 0.767 nan 8.360 nan 0.000 0.507 331 A N 0.191 122.983 122.820 -0.046 0.000 1.897 331 A HA -0.127 4.194 4.320 0.002 0.000 0.215 331 A C 2.309 179.856 177.584 -0.061 0.000 1.181 331 A CA 1.472 53.469 52.037 -0.067 0.000 0.620 331 A CB -0.301 18.635 19.000 -0.107 0.000 0.821 331 A HN 0.233 nan 8.150 nan 0.000 0.443 332 S N 0.561 116.234 115.700 -0.046 0.000 2.356 332 S HA -0.159 4.312 4.470 0.002 0.000 0.223 332 S C 1.604 176.197 174.600 -0.011 0.000 1.032 332 S CA 1.401 59.588 58.200 -0.021 0.000 1.005 332 S CB -0.470 62.724 63.200 -0.010 0.000 0.867 332 S HN 0.597 nan 8.310 nan 0.000 0.449 333 D N 1.519 121.911 120.400 -0.015 0.000 2.116 333 D HA -0.072 4.569 4.640 0.002 0.000 0.193 333 D C 1.857 178.146 176.300 -0.018 0.000 0.998 333 D CA 0.940 54.932 54.000 -0.012 0.000 0.836 333 D CB -0.424 40.368 40.800 -0.013 0.000 0.951 333 D HN 0.342 nan 8.370 nan 0.000 0.449 334 I N 0.313 120.866 120.570 -0.028 0.000 2.226 334 I HA -0.223 3.948 4.170 0.002 0.000 0.245 334 I C 2.458 178.550 176.117 -0.041 0.000 1.100 334 I CA 0.829 62.105 61.300 -0.040 0.000 1.374 334 I CB -0.125 37.849 38.000 -0.043 0.000 1.057 334 I HN -0.022 nan 8.210 nan 0.000 0.413 335 M N -0.340 119.241 119.600 -0.032 0.000 2.476 335 M HA -0.160 4.320 4.480 0.002 0.000 0.262 335 M C 1.986 178.283 176.300 -0.004 0.000 1.079 335 M CA 1.141 56.426 55.300 -0.024 0.000 1.104 335 M CB -0.151 32.440 32.600 -0.015 0.000 1.409 335 M HN 0.134 nan 8.290 nan 0.000 0.467 336 E N 1.174 121.375 120.200 0.001 0.000 2.008 336 E HA -0.116 4.234 4.350 0.002 0.000 0.191 336 E C 1.685 178.289 176.600 0.006 0.000 0.986 336 E CA 1.615 58.022 56.400 0.012 0.000 0.807 336 E CB 0.085 29.793 29.700 0.014 0.000 0.766 336 E HN 0.318 nan 8.360 nan 0.000 0.450 337 K N -0.487 119.910 120.400 -0.005 0.000 1.991 337 K HA -0.083 4.238 4.320 0.002 0.000 0.212 337 K C 0.819 177.410 176.600 -0.014 0.000 1.049 337 K CA 1.087 57.368 56.287 -0.009 0.000 0.932 337 K CB -0.698 31.791 32.500 -0.019 0.000 0.717 337 K HN 0.143 nan 8.250 nan 0.000 0.441 338 C N 3.192 122.471 119.300 -0.035 0.000 2.492 338 C HA 0.072 4.533 4.460 0.002 0.000 0.362 338 C C 1.550 176.536 174.990 -0.007 0.000 1.207 338 C CA -0.590 58.401 59.018 -0.044 0.000 1.626 338 C CB -0.916 26.764 27.740 -0.100 0.000 2.239 338 C HN 0.367 nan 8.230 nan 0.000 0.547 339 E N 3.247 123.461 120.200 0.022 0.000 2.107 339 E HA -0.070 4.281 4.350 0.002 0.000 0.191 339 E C 0.556 177.187 176.600 0.053 0.000 0.982 339 E CA 0.988 57.413 56.400 0.041 0.000 0.809 339 E CB 0.107 29.839 29.700 0.053 0.000 0.756 339 E HN 0.940 nan 8.360 nan 0.000 0.459 340 N N -1.010 117.732 118.700 0.069 0.000 3.278 340 N HA 0.116 4.857 4.740 0.002 0.000 0.307 340 N C 0.042 175.636 175.510 0.140 0.000 1.551 340 N CA -0.311 52.794 53.050 0.091 0.000 0.794 340 N CB 0.772 39.325 38.487 0.110 0.000 1.770 340 N HN -0.180 nan 8.380 nan 0.000 0.612 341 T N -4.776 109.879 114.554 0.168 0.000 3.129 341 T HA 0.122 4.473 4.350 0.002 0.000 0.267 341 T C 0.301 175.109 174.700 0.180 0.000 1.018 341 T CA 0.413 62.665 62.100 0.253 0.000 0.903 341 T CB -1.396 67.585 68.868 0.189 0.000 1.067 341 T HN 1.340 nan 8.240 nan 0.000 0.549 342 T N -0.647 113.984 114.554 0.128 0.000 3.639 342 T HA -0.137 4.214 4.350 0.002 0.000 0.386 342 T C 1.634 176.344 174.700 0.017 0.000 0.764 342 T CA 1.122 63.244 62.100 0.037 0.000 1.954 342 T CB -2.473 66.367 68.868 -0.048 0.000 1.755 342 T HN 2.065 nan 8.240 nan 0.000 0.715 343 G N -1.510 107.326 108.800 0.061 0.000 2.225 343 G HA2 -0.204 3.757 3.960 0.002 0.000 0.254 343 G HA3 -0.204 3.757 3.960 0.002 0.000 0.254 343 G C 0.240 175.186 174.900 0.077 0.000 0.988 343 G CA -0.073 45.063 45.100 0.060 0.000 0.625 343 G HN 1.714 nan 8.290 nan 0.000 0.527 344 V N 2.095 122.059 119.914 0.083 0.000 2.529 344 V HA 0.413 4.534 4.120 0.002 0.000 0.292 344 V C 0.838 177.044 176.094 0.186 0.000 1.028 344 V CA 0.582 62.949 62.300 0.112 0.000 1.074 344 V CB 1.003 32.887 31.823 0.102 0.000 0.958 344 V HN 0.341 nan 8.190 nan 0.000 0.481 345 I N 5.437 126.138 120.570 0.219 0.000 2.465 345 I HA 0.448 4.619 4.170 0.002 0.000 0.291 345 I C -0.765 175.570 176.117 0.363 0.000 1.014 345 I CA -0.334 61.160 61.300 0.323 0.000 1.093 345 I CB 2.052 40.226 38.000 0.291 0.000 1.267 345 I HN 0.475 nan 8.210 nan 0.000 0.431 346 F N 6.202 126.318 119.950 0.276 0.000 2.403 346 F HA 0.455 4.983 4.527 0.002 0.000 0.355 346 F C -0.343 175.639 175.800 0.303 0.000 1.119 346 F CA -0.875 57.235 58.000 0.183 0.000 1.007 346 F CB 1.406 40.486 39.000 0.133 0.000 1.194 346 F HN 0.056 nan 8.300 nan 0.000 0.443 347 V N 7.769 127.989 119.914 0.510 0.000 2.322 347 V HA 0.195 4.316 4.120 0.002 0.000 0.258 347 V C -2.039 174.205 176.094 0.249 0.000 1.074 347 V CA -1.364 61.153 62.300 0.362 0.000 0.909 347 V CB 0.487 32.322 31.823 0.021 0.000 1.090 347 V HN 0.520 nan 8.190 nan 0.000 0.486 348 P HA 0.242 nan 4.420 nan 0.000 0.214 348 P C 0.393 177.513 177.300 -0.300 0.000 1.807 348 P CA -0.153 62.782 63.100 -0.274 0.000 0.921 348 P CB 0.309 31.859 31.700 -0.249 0.000 1.835 349 A N -0.004 122.698 122.820 -0.197 0.000 2.958 349 A HA 0.132 4.453 4.320 0.002 0.000 0.247 349 A C 0.897 178.418 177.584 -0.104 0.000 1.679 349 A CA -0.294 51.700 52.037 -0.072 0.000 1.345 349 A CB -1.730 17.256 19.000 -0.023 0.000 1.013 349 A HN 0.143 nan 8.150 nan 0.000 0.641 350 F N 0.273 120.233 119.950 0.018 0.000 2.154 350 F HA -0.174 4.353 4.527 0.002 0.000 0.301 350 F C 1.978 177.802 175.800 0.041 0.000 1.087 350 F CA 1.974 59.965 58.000 -0.014 0.000 1.274 350 F CB -0.113 38.843 39.000 -0.074 0.000 1.009 350 F HN 0.343 nan 8.300 nan 0.000 0.485 351 S N -0.454 115.407 115.700 0.267 0.000 2.601 351 S HA 0.528 4.999 4.470 0.002 0.000 0.244 351 S C 0.594 175.209 174.600 0.026 0.000 1.001 351 S CA 0.118 58.427 58.200 0.181 0.000 0.984 351 S CB -0.126 63.244 63.200 0.284 0.000 0.842 351 S HN 0.644 nan 8.310 nan 0.000 0.474 352 G N 1.448 110.256 108.800 0.013 0.000 2.710 352 G HA2 -0.146 3.815 3.960 0.002 0.000 0.668 352 G HA3 -0.146 3.815 3.960 0.002 0.000 0.668 352 G C -1.067 173.787 174.900 -0.077 0.000 1.320 352 G CA -1.090 43.970 45.100 -0.066 0.000 0.860 352 G HN 0.325 nan 8.290 nan 0.000 0.538 353 L N 0.780 121.951 121.223 -0.086 0.000 2.282 353 L HA 0.560 4.901 4.340 0.002 0.000 0.288 353 L C 0.701 177.466 176.870 -0.176 0.000 1.033 353 L CA -0.914 53.913 54.840 -0.021 0.000 0.807 353 L CB 1.126 43.189 42.059 0.007 0.000 1.209 353 L HN 0.648 nan 8.230 nan 0.000 0.423 354 Y N 1.616 121.796 120.300 -0.199 0.000 2.675 354 Y HA 0.414 4.965 4.550 0.001 0.000 0.446 354 Y C 1.151 176.392 175.900 -1.098 0.000 1.418 354 Y CA -0.439 57.289 58.100 -0.619 0.000 1.932 354 Y CB 0.143 38.354 38.460 -0.415 0.000 1.777 354 Y HN 0.571 nan 8.280 nan 0.000 0.650 355 A N 1.585 123.602 122.820 -1.338 0.000 2.498 355 A HA 0.118 4.439 4.320 0.002 0.000 0.239 355 A C -1.761 175.602 177.584 -0.367 0.000 1.068 355 A CA -0.940 50.485 52.037 -1.020 0.000 0.766 355 A CB -0.558 18.173 19.000 -0.447 0.000 1.003 355 A HN 0.529 nan 8.150 nan 0.000 0.497 356 P HA -0.031 nan 4.420 nan 0.000 0.235 356 P C 1.051 178.309 177.300 -0.071 0.000 1.177 356 P CA 0.507 63.546 63.100 -0.101 0.000 0.785 356 P CB 0.220 31.932 31.700 0.020 0.000 0.885 357 R N -0.982 119.445 120.500 -0.121 0.000 2.075 357 R HA -0.081 4.260 4.340 0.002 0.000 0.232 357 R C 0.508 176.886 176.300 0.129 0.000 1.126 357 R CA 0.441 56.543 56.100 0.004 0.000 0.963 357 R CB -1.285 29.006 30.300 -0.015 0.000 0.858 357 R HN 0.217 nan 8.270 nan 0.000 0.435 358 W N 1.780 123.122 121.300 0.070 0.000 5.898 358 W HA -0.215 4.446 4.660 0.001 0.000 0.431 358 W C -0.344 176.180 176.519 0.009 0.000 1.754 358 W CA 0.042 57.414 57.345 0.045 0.000 0.968 358 W CB -0.929 28.574 29.460 0.072 0.000 2.937 358 W HN 0.004 nan 8.180 nan 0.000 1.266 359 R N 1.288 121.872 120.500 0.139 0.000 2.415 359 R HA 0.218 4.559 4.340 0.002 0.000 0.292 359 R C 1.044 177.358 176.300 0.022 0.000 1.295 359 R CA 0.293 56.437 56.100 0.074 0.000 1.137 359 R CB 0.933 31.253 30.300 0.033 0.000 1.135 359 R HN 0.261 nan 8.270 nan 0.000 0.560 360 S N 0.111 115.833 115.700 0.037 0.000 2.515 360 S HA -0.128 4.343 4.470 0.002 0.000 0.231 360 S C 1.019 175.619 174.600 0.000 0.000 0.987 360 S CA 1.024 59.223 58.200 -0.000 0.000 0.936 360 S CB 0.033 63.247 63.200 0.022 0.000 0.766 360 S HN 0.540 nan 8.310 nan 0.000 0.528 361 D N 1.834 122.239 120.400 0.008 0.000 2.348 361 D HA 0.220 4.861 4.640 0.002 0.000 0.211 361 D C 0.773 177.071 176.300 -0.004 0.000 0.998 361 D CA 0.325 54.329 54.000 0.006 0.000 0.873 361 D CB -0.395 40.411 40.800 0.010 0.000 0.925 361 D HN 0.492 nan 8.370 nan 0.000 0.524 362 A N 0.981 123.794 122.820 -0.012 0.000 2.477 362 A HA 0.369 4.690 4.320 0.002 0.000 0.246 362 A C 0.459 178.027 177.584 -0.027 0.000 1.078 362 A CA -0.164 51.859 52.037 -0.024 0.000 0.770 362 A CB 0.500 19.483 19.000 -0.028 0.000 1.011 362 A HN 0.036 nan 8.150 nan 0.000 0.494 363 R N 0.647 121.120 120.500 -0.045 0.000 2.919 363 R HA 0.662 5.002 4.340 0.002 0.000 0.260 363 R C -0.176 176.037 176.300 -0.145 0.000 1.067 363 R CA -0.482 55.577 56.100 -0.068 0.000 1.003 363 R CB 1.586 31.859 30.300 -0.044 0.000 1.192 363 R HN 0.832 nan 8.270 nan 0.000 0.488 364 A N 1.079 123.752 122.820 -0.245 0.000 2.488 364 A HA 0.418 4.739 4.320 0.002 0.000 0.249 364 A C -0.458 176.945 177.584 -0.302 0.000 1.083 364 A CA 0.258 52.051 52.037 -0.407 0.000 0.768 364 A CB 0.099 18.525 19.000 -0.956 0.000 1.017 364 A HN 0.557 nan 8.150 nan 0.000 0.496 365 S N 1.424 116.938 115.700 -0.311 0.000 2.548 365 S HA 0.661 5.132 4.470 0.002 0.000 0.276 365 S C -0.732 173.428 174.600 -0.734 0.000 1.129 365 S CA -0.370 57.526 58.200 -0.508 0.000 0.931 365 S CB 1.238 64.177 63.200 -0.433 0.000 1.068 365 S HN 0.593 nan 8.310 nan 0.000 0.480 366 I N 2.458 122.475 120.570 -0.922 0.000 2.545 366 I HA 0.569 4.739 4.170 0.002 0.000 0.292 366 I C -1.527 174.176 176.117 -0.690 0.000 1.040 366 I CA -0.793 60.033 61.300 -0.791 0.000 1.068 366 I CB 1.523 39.054 38.000 -0.783 0.000 1.251 366 I HN 0.557 nan 8.210 nan 0.000 0.424 367 Y N 1.723 121.935 120.300 -0.147 0.000 2.545 367 Y HA 0.617 5.168 4.550 0.001 0.000 0.348 367 Y C 0.955 176.814 175.900 -0.069 0.000 1.002 367 Y CA -0.651 57.389 58.100 -0.100 0.000 1.039 367 Y CB 2.182 40.592 38.460 -0.084 0.000 1.271 367 Y HN 0.793 nan 8.280 nan 0.000 0.467 368 G N 0.922 109.782 108.800 0.100 0.000 2.143 368 G HA2 -0.259 3.702 3.960 0.002 0.000 0.249 368 G HA3 -0.259 3.702 3.960 0.002 0.000 0.249 368 G C -0.152 174.740 174.900 -0.014 0.000 0.981 368 G CA -0.190 44.933 45.100 0.039 0.000 0.665 368 G HN 0.448 nan 8.290 nan 0.000 0.528 369 M N 1.202 120.775 119.600 -0.044 0.000 2.242 369 M HA 0.509 4.990 4.480 0.002 0.000 0.344 369 M C 1.076 177.305 176.300 -0.118 0.000 1.140 369 M CA 0.850 56.103 55.300 -0.078 0.000 1.160 369 M CB 0.913 33.463 32.600 -0.084 0.000 1.491 369 M HN 0.489 nan 8.290 nan 0.000 0.459 370 T N -2.057 112.422 114.554 -0.124 0.000 2.742 370 T HA 0.485 4.836 4.350 0.002 0.000 0.282 370 T C 0.390 175.013 174.700 -0.129 0.000 1.025 370 T CA -0.794 61.214 62.100 -0.153 0.000 1.020 370 T CB 0.676 69.503 68.868 -0.069 0.000 1.317 370 T HN 0.409 nan 8.240 nan 0.000 0.538 371 F N 0.903 120.846 119.950 -0.011 0.000 2.365 371 F HA 0.121 4.648 4.527 0.001 0.000 0.300 371 F C 2.565 178.365 175.800 0.001 0.000 1.090 371 F CA 0.759 58.758 58.000 -0.002 0.000 1.408 371 F CB -0.555 38.446 39.000 0.002 0.000 1.060 371 F HN 0.633 nan 8.300 nan 0.000 0.534 372 N N -0.169 118.621 118.700 0.149 0.000 2.409 372 N HA -0.089 4.652 4.740 0.002 0.000 0.179 372 N C 0.137 175.666 175.510 0.032 0.000 1.032 372 N CA 0.446 53.545 53.050 0.081 0.000 0.898 372 N CB 0.056 38.566 38.487 0.039 0.000 0.971 372 N HN 0.096 nan 8.380 nan 0.000 0.441 373 T N 1.657 116.194 114.554 -0.028 0.000 2.933 373 T HA 0.015 4.366 4.350 0.002 0.000 0.306 373 T C 0.023 174.828 174.700 0.177 0.000 1.045 373 T CA 0.696 62.780 62.100 -0.025 0.000 1.143 373 T CB 0.949 69.794 68.868 -0.038 0.000 1.003 373 T HN 0.153 nan 8.240 nan 0.000 0.540 374 E N 1.389 121.839 120.200 0.418 0.000 2.378 374 E HA 0.330 4.680 4.350 0.002 0.000 0.265 374 E C 1.047 177.764 176.600 0.195 0.000 0.932 374 E CA -1.065 55.503 56.400 0.280 0.000 0.795 374 E CB 1.714 31.566 29.700 0.254 0.000 1.296 374 E HN 0.449 nan 8.360 nan 0.000 0.438 375 R N 0.190 120.757 120.500 0.111 0.000 2.113 375 R HA -0.183 4.158 4.340 0.002 0.000 0.244 375 R C 2.205 178.546 176.300 0.069 0.000 1.142 375 R CA 1.813 57.967 56.100 0.089 0.000 0.953 375 R CB -0.346 29.985 30.300 0.051 0.000 0.860 375 R HN 0.345 nan 8.270 nan 0.000 0.438 376 S N -0.276 115.416 115.700 -0.013 0.000 2.380 376 S HA -0.182 4.289 4.470 0.002 0.000 0.229 376 S C 1.695 176.235 174.600 -0.099 0.000 1.043 376 S CA 1.275 59.410 58.200 -0.108 0.000 1.038 376 S CB -0.331 62.705 63.200 -0.273 0.000 0.872 376 S HN 0.445 nan 8.310 nan 0.000 0.456 377 H N -0.126 118.987 119.070 0.072 0.000 2.428 377 H HA 0.136 4.693 4.556 0.002 0.000 0.296 377 H C 2.132 177.533 175.328 0.122 0.000 1.062 377 H CA 1.034 57.131 56.048 0.080 0.000 1.350 377 H CB -0.211 29.596 29.762 0.075 0.000 1.403 377 H HN 0.388 nan 8.280 nan 0.000 0.533 378 I N 0.071 120.804 120.570 0.271 0.000 2.333 378 I HA -0.176 3.995 4.170 0.002 0.000 0.246 378 I C 2.475 178.797 176.117 0.341 0.000 1.106 378 I CA 0.409 61.906 61.300 0.329 0.000 1.411 378 I CB -0.024 38.163 38.000 0.311 0.000 1.082 378 I HN -0.037 nan 8.210 nan 0.000 0.420 379 V N 1.097 121.134 119.914 0.204 0.000 2.261 379 V HA -0.301 3.820 4.120 0.002 0.000 0.246 379 V C 2.645 178.764 176.094 0.041 0.000 1.047 379 V CA 2.178 64.545 62.300 0.111 0.000 1.015 379 V CB -0.749 31.105 31.823 0.052 0.000 0.642 379 V HN 0.431 nan 8.190 nan 0.000 0.446 380 R N 0.329 120.847 120.500 0.030 0.000 2.096 380 R HA -0.156 4.185 4.340 0.002 0.000 0.235 380 R C 2.258 178.554 176.300 -0.007 0.000 1.127 380 R CA 1.695 57.781 56.100 -0.023 0.000 0.968 380 R CB -0.488 29.788 30.300 -0.040 0.000 0.861 380 R HN 0.463 nan 8.270 nan 0.000 0.440 381 A N 1.532 124.424 122.820 0.120 0.000 1.883 381 A HA -0.197 4.124 4.320 0.002 0.000 0.217 381 A C 2.181 179.876 177.584 0.185 0.000 1.186 381 A CA 1.561 53.728 52.037 0.216 0.000 0.624 381 A CB -0.767 18.452 19.000 0.364 0.000 0.822 381 A HN 0.483 nan 8.150 nan 0.000 0.444 382 L N -0.510 120.750 121.223 0.062 0.000 2.012 382 L HA -0.184 4.157 4.340 0.002 0.000 0.210 382 L C 2.398 179.182 176.870 -0.145 0.000 1.073 382 L CA 1.751 56.406 54.840 -0.309 0.000 0.748 382 L CB -0.231 41.510 42.059 -0.530 0.000 0.891 382 L HN 0.434 nan 8.230 nan 0.000 0.431 383 L N -0.623 120.532 121.223 -0.113 0.000 2.093 383 L HA -0.189 4.152 4.340 0.002 0.000 0.208 383 L C 2.581 179.486 176.870 0.059 0.000 1.085 383 L CA 1.376 56.150 54.840 -0.111 0.000 0.755 383 L CB -0.575 41.368 42.059 -0.192 0.000 0.904 383 L HN 0.348 nan 8.230 nan 0.000 0.435 384 E N 0.002 120.147 120.200 -0.091 0.000 2.072 384 E HA -0.168 4.183 4.350 0.002 0.000 0.191 384 E C 2.222 178.816 176.600 -0.010 0.000 0.985 384 E CA 1.034 57.298 56.400 -0.226 0.000 0.801 384 E CB -0.319 29.138 29.700 -0.405 0.000 0.750 384 E HN 0.558 nan 8.360 nan 0.000 0.452 385 G N 1.651 110.524 108.800 0.122 0.000 2.469 385 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 385 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 385 G C 1.596 176.482 174.900 -0.023 0.000 1.136 385 G CA 0.764 45.912 45.100 0.079 0.000 0.759 385 G HN 0.147 nan 8.290 nan 0.000 0.562 386 I N 1.145 121.747 120.570 0.053 0.000 2.252 386 I HA -0.139 4.032 4.170 0.002 0.000 0.245 386 I C 3.259 179.417 176.117 0.069 0.000 1.102 386 I CA 0.921 62.284 61.300 0.105 0.000 1.385 386 I CB -0.252 37.855 38.000 0.179 0.000 1.064 386 I HN 0.247 nan 8.210 nan 0.000 0.414 387 A N 1.043 123.881 122.820 0.029 0.000 1.855 387 A HA -0.169 4.152 4.320 0.002 0.000 0.215 387 A C 2.075 179.489 177.584 -0.284 0.000 1.191 387 A CA 1.361 53.322 52.037 -0.126 0.000 0.613 387 A CB -0.970 17.958 19.000 -0.120 0.000 0.829 387 A HN 0.272 nan 8.150 nan 0.000 0.442 388 F N 0.539 120.271 119.950 -0.365 0.000 2.091 388 F HA -0.273 4.254 4.527 0.001 0.000 0.299 388 F C 2.750 178.267 175.800 -0.472 0.000 1.103 388 F CA 1.902 59.465 58.000 -0.728 0.000 1.228 388 F CB -0.972 36.888 39.000 -1.900 0.000 0.984 388 F HN 0.316 nan 8.300 nan 0.000 0.477 389 Q N -0.352 119.381 119.800 -0.111 0.000 2.045 389 Q HA -0.254 4.087 4.340 0.002 0.000 0.206 389 Q C 2.308 178.326 176.000 0.030 0.000 0.991 389 Q CA 1.882 57.747 55.803 0.103 0.000 0.851 389 Q CB -0.736 28.093 28.738 0.152 0.000 0.911 389 Q HN 0.358 nan 8.270 nan 0.000 0.418 390 L N 1.350 122.557 121.223 -0.027 0.000 2.042 390 L HA -0.228 4.113 4.340 0.002 0.000 0.210 390 L C 2.039 178.872 176.870 -0.062 0.000 1.076 390 L CA 1.888 56.692 54.840 -0.059 0.000 0.749 390 L CB -0.537 41.474 42.059 -0.080 0.000 0.893 390 L HN 0.226 nan 8.230 nan 0.000 0.432 391 N N -0.285 118.370 118.700 -0.075 0.000 2.149 391 N HA -0.228 4.513 4.740 0.002 0.000 0.188 391 N C 1.728 177.238 175.510 0.000 0.000 1.019 391 N CA 1.725 54.739 53.050 -0.059 0.000 0.857 391 N CB -0.095 38.346 38.487 -0.076 0.000 0.997 391 N HN 0.470 nan 8.380 nan 0.000 0.426 392 E N -0.256 119.972 120.200 0.047 0.000 2.118 392 E HA -0.169 4.182 4.350 0.002 0.000 0.195 392 E C 1.995 178.613 176.600 0.029 0.000 0.992 392 E CA 1.035 57.479 56.400 0.073 0.000 0.804 392 E CB -0.117 29.663 29.700 0.134 0.000 0.741 392 E HN 0.519 nan 8.360 nan 0.000 0.458 393 I N 0.478 121.050 120.570 0.004 0.000 2.233 393 I HA -0.232 3.939 4.170 0.002 0.000 0.243 393 I C 2.413 178.521 176.117 -0.016 0.000 1.093 393 I CA 0.636 61.928 61.300 -0.013 0.000 1.380 393 I CB -0.147 37.833 38.000 -0.033 0.000 1.067 393 I HN -0.046 nan 8.210 nan 0.000 0.413 394 V N 0.993 120.888 119.914 -0.031 0.000 2.282 394 V HA -0.369 3.752 4.120 0.002 0.000 0.249 394 V C 2.173 178.253 176.094 -0.023 0.000 1.057 394 V CA 2.517 64.795 62.300 -0.037 0.000 1.032 394 V CB -0.707 31.082 31.823 -0.057 0.000 0.645 394 V HN 0.521 nan 8.190 nan 0.000 0.447 395 D N -0.888 119.506 120.400 -0.010 0.000 2.219 395 D HA -0.152 4.489 4.640 0.002 0.000 0.205 395 D C 2.295 178.601 176.300 0.010 0.000 0.970 395 D CA 1.329 55.330 54.000 0.001 0.000 0.851 395 D CB -0.049 40.760 40.800 0.015 0.000 0.943 395 D HN 0.350 nan 8.370 nan 0.000 0.488 396 S N -1.029 114.680 115.700 0.015 0.000 2.335 396 S HA -0.055 4.416 4.470 0.002 0.000 0.217 396 S C 2.040 176.651 174.600 0.017 0.000 1.032 396 S CA 0.854 59.069 58.200 0.025 0.000 0.985 396 S CB -0.435 62.786 63.200 0.034 0.000 0.896 396 S HN 0.326 nan 8.310 nan 0.000 0.445 397 L N 1.266 122.493 121.223 0.007 0.000 1.989 397 L HA -0.124 4.217 4.340 0.002 0.000 0.211 397 L C 3.040 179.902 176.870 -0.012 0.000 1.071 397 L CA 1.903 56.743 54.840 -0.000 0.000 0.749 397 L CB -1.588 40.467 42.059 -0.008 0.000 0.890 397 L HN 0.550 nan 8.230 nan 0.000 0.431 398 T N -3.716 110.825 114.554 -0.021 0.000 2.759 398 T HA -0.245 4.106 4.350 0.002 0.000 0.269 398 T C 2.077 176.767 174.700 -0.017 0.000 1.042 398 T CA 1.641 63.724 62.100 -0.029 0.000 1.140 398 T CB -0.489 68.356 68.868 -0.037 0.000 0.864 398 T HN 0.297 nan 8.240 nan 0.000 0.455 399 S N 1.453 117.151 115.700 -0.004 0.000 2.356 399 S HA -0.167 4.304 4.470 0.002 0.000 0.223 399 S C 1.826 176.430 174.600 0.007 0.000 1.032 399 S CA 1.559 59.762 58.200 0.004 0.000 1.005 399 S CB -0.865 62.343 63.200 0.014 0.000 0.867 399 S HN 0.564 nan 8.310 nan 0.000 0.449 400 D N 0.977 121.383 120.400 0.010 0.000 2.178 400 D HA -0.038 4.602 4.640 0.002 0.000 0.201 400 D C 1.817 178.116 176.300 -0.002 0.000 0.980 400 D CA 1.079 55.087 54.000 0.013 0.000 0.842 400 D CB -0.304 40.509 40.800 0.023 0.000 0.948 400 D HN 0.503 nan 8.370 nan 0.000 0.472 401 M N -0.794 118.798 119.600 -0.015 0.000 2.492 401 M HA 0.088 4.569 4.480 0.002 0.000 0.262 401 M C 1.280 177.566 176.300 -0.024 0.000 1.090 401 M CA 0.832 56.115 55.300 -0.027 0.000 1.110 401 M CB 0.378 32.954 32.600 -0.039 0.000 1.407 401 M HN 0.097 nan 8.290 nan 0.000 0.470 402 G N 2.240 111.031 108.800 -0.016 0.000 2.136 402 G HA2 -0.238 3.723 3.960 0.002 0.000 0.242 402 G HA3 -0.238 3.723 3.960 0.002 0.000 0.242 402 G C 0.170 175.058 174.900 -0.019 0.000 0.989 402 G CA 0.448 45.541 45.100 -0.012 0.000 0.682 402 G HN 0.612 nan 8.290 nan 0.000 0.522 403 I N -4.026 116.526 120.570 -0.031 0.000 3.062 403 I HA 0.882 5.052 4.170 0.002 0.000 0.316 403 I C 0.842 176.937 176.117 -0.036 0.000 1.041 403 I CA -1.079 60.196 61.300 -0.042 0.000 1.069 403 I CB 1.480 39.432 38.000 -0.079 0.000 1.300 403 I HN -0.087 nan 8.210 nan 0.000 0.518 404 E N 1.043 121.221 120.200 -0.037 0.000 2.447 404 E HA 0.355 4.706 4.350 0.002 0.000 0.204 404 E C -0.267 176.313 176.600 -0.034 0.000 0.977 404 E CA 0.023 56.407 56.400 -0.026 0.000 0.950 404 E CB 0.931 30.623 29.700 -0.013 0.000 0.975 404 E HN 0.644 nan 8.360 nan 0.000 0.496 405 M N 0.539 120.107 119.600 -0.054 0.000 2.490 405 M HA 0.214 4.695 4.480 0.002 0.000 0.286 405 M C -1.947 174.293 176.300 -0.100 0.000 1.185 405 M CA -0.848 54.419 55.300 -0.054 0.000 0.912 405 M CB 1.174 33.760 32.600 -0.022 0.000 1.744 405 M HN -0.165 nan 8.290 nan 0.000 0.494 406 L N 4.340 125.512 121.223 -0.085 0.000 2.416 406 L HA 0.195 4.536 4.340 0.002 0.000 0.272 406 L C 1.344 178.190 176.870 -0.039 0.000 1.161 406 L CA 0.611 55.391 54.840 -0.100 0.000 0.845 406 L CB 0.246 42.267 42.059 -0.065 0.000 1.119 406 L HN 0.742 nan 8.230 nan 0.000 0.464 407 H N 2.408 121.471 119.070 -0.011 0.000 2.267 407 H HA 0.049 4.606 4.556 0.001 0.000 0.297 407 H C 0.300 175.620 175.328 -0.013 0.000 1.080 407 H CA 1.375 57.420 56.048 -0.005 0.000 1.278 407 H CB 0.293 30.056 29.762 0.002 0.000 1.365 407 H HN 0.320 nan 8.280 nan 0.000 0.489 408 V N -0.386 119.591 119.914 0.106 0.000 3.216 408 V HA 0.374 4.495 4.120 0.002 0.000 0.302 408 V C -1.640 174.451 176.094 -0.005 0.000 1.286 408 V CA -0.926 61.394 62.300 0.033 0.000 1.048 408 V CB 2.727 34.567 31.823 0.028 0.000 1.081 408 V HN 0.102 nan 8.190 nan 0.000 0.442 409 L N 4.944 126.152 121.223 -0.025 0.000 2.377 409 L HA 0.651 4.992 4.340 0.002 0.000 0.270 409 L C -0.255 176.599 176.870 -0.028 0.000 0.991 409 L CA -0.235 54.583 54.840 -0.037 0.000 0.851 409 L CB 1.309 43.337 42.059 -0.051 0.000 1.218 409 L HN 0.591 nan 8.230 nan 0.000 0.420 410 R N 3.819 124.299 120.500 -0.033 0.000 2.298 410 R HA 0.472 4.813 4.340 0.002 0.000 0.310 410 R C -0.984 175.302 176.300 -0.024 0.000 1.068 410 R CA -0.301 55.783 56.100 -0.026 0.000 0.957 410 R CB 0.793 31.067 30.300 -0.044 0.000 1.003 410 R HN 0.580 nan 8.270 nan 0.000 0.454 411 C N 2.534 121.840 119.300 0.010 0.000 2.561 411 C HA 0.550 5.011 4.460 0.002 0.000 0.319 411 C C 0.019 175.035 174.990 0.043 0.000 1.198 411 C CA -0.728 58.317 59.018 0.044 0.000 1.665 411 C CB 1.779 29.590 27.740 0.118 0.000 2.258 411 C HN 0.897 nan 8.230 nan 0.000 0.493 412 D N 0.203 120.628 120.400 0.041 0.000 2.744 412 D HA 0.656 5.297 4.640 0.002 0.000 0.304 412 D C -0.275 176.061 176.300 0.059 0.000 1.179 412 D CA -0.076 53.946 54.000 0.037 0.000 1.024 412 D CB 1.592 42.398 40.800 0.011 0.000 1.453 412 D HN 1.234 nan 8.370 nan 0.000 0.529 413 G N -1.841 106.988 108.800 0.049 0.000 2.662 413 G HA2 0.146 4.107 3.960 0.002 0.000 0.686 413 G HA3 0.146 4.107 3.960 0.002 0.000 0.686 413 G C 0.650 175.586 174.900 0.059 0.000 1.271 413 G CA 0.023 45.157 45.100 0.057 0.000 0.816 413 G HN 0.868 nan 8.290 nan 0.000 0.608 414 G N -0.554 108.275 108.800 0.048 0.000 2.471 414 G HA2 0.044 4.005 3.960 0.002 0.000 0.219 414 G HA3 0.044 4.005 3.960 0.002 0.000 0.219 414 G C 1.832 176.735 174.900 0.006 0.000 1.125 414 G CA 1.518 46.634 45.100 0.027 0.000 0.775 414 G HN 0.724 nan 8.290 nan 0.000 0.548 415 M N 1.518 121.125 119.600 0.012 0.000 2.460 415 M HA -0.039 4.442 4.480 0.002 0.000 0.263 415 M C 2.601 178.890 176.300 -0.020 0.000 1.071 415 M CA 1.485 56.760 55.300 -0.043 0.000 1.096 415 M CB -0.371 32.201 32.600 -0.047 0.000 1.408 415 M HN 0.342 nan 8.290 nan 0.000 0.463 416 T N -2.702 111.841 114.554 -0.018 0.000 3.118 416 T HA 0.023 4.374 4.350 0.002 0.000 0.260 416 T C 1.634 176.334 174.700 0.001 0.000 1.139 416 T CA 0.401 62.475 62.100 -0.043 0.000 1.085 416 T CB -0.090 68.775 68.868 -0.006 0.000 0.934 416 T HN 0.140 nan 8.240 nan 0.000 0.518 417 K N 1.668 122.074 120.400 0.010 0.000 2.366 417 K HA 0.127 4.447 4.320 0.002 0.000 0.198 417 K C 0.647 177.260 176.600 0.022 0.000 1.044 417 K CA 0.131 56.431 56.287 0.021 0.000 0.973 417 K CB -0.383 32.124 32.500 0.012 0.000 0.767 417 K HN 0.555 nan 8.250 nan 0.000 0.475 418 N N 1.456 120.163 118.700 0.013 0.000 2.469 418 N HA 0.023 4.764 4.740 0.002 0.000 0.239 418 N C 0.619 176.145 175.510 0.026 0.000 1.053 418 N CA -0.114 52.951 53.050 0.024 0.000 0.937 418 N CB 0.511 39.004 38.487 0.009 0.000 1.163 418 N HN -0.072 nan 8.380 nan 0.000 0.509 419 K N 2.894 123.324 120.400 0.049 0.000 2.116 419 K HA -0.007 4.314 4.320 0.002 0.000 0.203 419 K C -1.023 175.570 176.600 -0.011 0.000 1.052 419 K CA 0.906 57.238 56.287 0.075 0.000 0.952 419 K CB -0.455 32.208 32.500 0.271 0.000 0.729 419 K HN 0.483 nan 8.250 nan 0.000 0.446 420 P HA -0.187 nan 4.420 nan 0.000 0.216 420 P C 1.199 178.499 177.300 -0.001 0.000 1.150 420 P CA 1.099 64.218 63.100 0.033 0.000 0.837 420 P CB -0.029 31.697 31.700 0.044 0.000 0.786 421 F N -0.160 119.694 119.950 -0.160 0.000 2.146 421 F HA -0.133 4.395 4.527 0.001 0.000 0.298 421 F C 2.108 177.724 175.800 -0.307 0.000 1.096 421 F CA 1.450 59.332 58.000 -0.195 0.000 1.275 421 F CB -0.689 38.186 39.000 -0.209 0.000 1.008 421 F HN -0.281 nan 8.300 nan 0.000 0.480 422 M N 0.182 119.408 119.600 -0.623 0.000 2.108 422 M HA -0.238 4.243 4.480 0.002 0.000 0.261 422 M C 2.283 178.002 176.300 -0.968 0.000 1.066 422 M CA 1.747 56.452 55.300 -0.992 0.000 1.107 422 M CB -1.449 30.372 32.600 -1.299 0.000 1.356 422 M HN 0.320 nan 8.290 nan 0.000 0.406 423 Q N 0.053 119.388 119.800 -0.776 0.000 2.050 423 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 423 Q C 1.900 177.769 176.000 -0.218 0.000 0.980 423 Q CA 1.759 57.358 55.803 -0.340 0.000 0.840 423 Q CB -0.671 28.064 28.738 -0.006 0.000 0.898 423 Q HN 0.414 nan 8.270 nan 0.000 0.424 424 F N 0.726 120.477 119.950 -0.332 0.000 2.161 424 F HA -0.191 4.337 4.527 0.001 0.000 0.300 424 F C 1.782 177.338 175.800 -0.407 0.000 1.089 424 F CA 1.730 59.541 58.000 -0.315 0.000 1.282 424 F CB -0.268 38.566 39.000 -0.277 0.000 1.010 424 F HN 0.220 nan 8.300 nan 0.000 0.485 425 N N -0.664 117.728 118.700 -0.513 0.000 2.142 425 N HA -0.192 4.548 4.740 0.002 0.000 0.186 425 N C 2.131 177.384 175.510 -0.428 0.000 1.023 425 N CA 1.355 54.085 53.050 -0.533 0.000 0.852 425 N CB -0.408 37.740 38.487 -0.565 0.000 0.998 425 N HN 0.281 nan 8.380 nan 0.000 0.424 426 S N 1.193 116.672 115.700 -0.367 0.000 2.359 426 S HA -0.152 4.319 4.470 0.002 0.000 0.224 426 S C 1.255 175.715 174.600 -0.234 0.000 1.035 426 S CA 1.398 59.456 58.200 -0.237 0.000 1.018 426 S CB -0.208 62.905 63.200 -0.145 0.000 0.876 426 S HN 0.219 nan 8.310 nan 0.000 0.448 427 D N 1.127 121.349 120.400 -0.296 0.000 2.092 427 D HA -0.084 4.557 4.640 0.002 0.000 0.193 427 D C 1.943 178.022 176.300 -0.369 0.000 0.994 427 D CA 1.120 54.937 54.000 -0.305 0.000 0.828 427 D CB -0.368 40.223 40.800 -0.348 0.000 0.963 427 D HN 0.342 nan 8.370 nan 0.000 0.450 428 I N 0.507 120.720 120.570 -0.596 0.000 2.406 428 I HA -0.086 4.085 4.170 0.002 0.000 0.249 428 I C 2.361 178.293 176.117 -0.309 0.000 1.122 428 I CA 0.633 61.612 61.300 -0.534 0.000 1.431 428 I CB -0.523 36.939 38.000 -0.897 0.000 1.087 428 I HN 0.016 nan 8.210 nan 0.000 0.424 429 I N 0.173 120.566 120.570 -0.295 0.000 2.716 429 I HA -0.120 4.051 4.170 0.002 0.000 0.259 429 I C 0.355 176.392 176.117 -0.134 0.000 1.172 429 I CA 0.353 61.541 61.300 -0.187 0.000 1.478 429 I CB -0.105 37.789 38.000 -0.177 0.000 1.104 429 I HN 0.282 nan 8.210 nan 0.000 0.439 430 N N 1.701 120.316 118.700 -0.142 0.000 2.729 430 N HA -0.155 4.586 4.740 0.002 0.000 0.259 430 N C -0.552 174.917 175.510 -0.069 0.000 1.119 430 N CA 0.876 53.871 53.050 -0.091 0.000 0.679 430 N CB -0.897 37.551 38.487 -0.064 0.000 0.892 430 N HN 0.361 nan 8.380 nan 0.000 0.558 431 T N 0.416 114.925 114.554 -0.076 0.000 2.885 431 T HA 0.325 4.676 4.350 0.002 0.000 0.322 431 T C -1.155 173.510 174.700 -0.058 0.000 1.387 431 T CA -0.767 61.299 62.100 -0.056 0.000 1.041 431 T CB 1.229 70.056 68.868 -0.068 0.000 1.287 431 T HN 0.339 nan 8.240 nan 0.000 0.491 432 K N 3.809 124.181 120.400 -0.047 0.000 2.322 432 K HA 0.437 4.758 4.320 0.002 0.000 0.283 432 K C -0.724 175.828 176.600 -0.080 0.000 1.042 432 K CA -0.224 56.001 56.287 -0.104 0.000 0.958 432 K CB 0.289 32.738 32.500 -0.084 0.000 0.984 432 K HN 0.528 nan 8.250 nan 0.000 0.473 433 I N 4.062 124.591 120.570 -0.069 0.000 2.406 433 I HA 0.197 4.368 4.170 0.002 0.000 0.290 433 I C -0.477 175.667 176.117 0.045 0.000 0.999 433 I CA -0.593 60.704 61.300 -0.006 0.000 1.124 433 I CB 1.863 39.848 38.000 -0.025 0.000 1.289 433 I HN 0.594 nan 8.210 nan 0.000 0.441 434 E N 5.222 125.436 120.200 0.024 0.000 2.210 434 E HA 0.451 4.802 4.350 0.002 0.000 0.266 434 E C -1.264 175.365 176.600 0.049 0.000 0.883 434 E CA -0.739 55.676 56.400 0.025 0.000 0.761 434 E CB 3.092 32.785 29.700 -0.012 0.000 1.156 434 E HN 0.213 nan 8.360 nan 0.000 0.412 435 V N 2.733 122.689 119.914 0.070 0.000 2.350 435 V HA 0.118 4.239 4.120 0.002 0.000 0.276 435 V C 0.385 176.498 176.094 0.033 0.000 1.028 435 V CA -0.355 61.983 62.300 0.062 0.000 0.860 435 V CB 1.397 33.277 31.823 0.095 0.000 0.990 435 V HN 0.683 nan 8.190 nan 0.000 0.453 436 S N 3.745 119.468 115.700 0.039 0.000 2.559 436 S HA -0.000 4.471 4.470 0.002 0.000 0.282 436 S C 1.374 175.979 174.600 0.007 0.000 1.336 436 S CA 0.042 58.278 58.200 0.059 0.000 1.037 436 S CB 0.382 63.660 63.200 0.129 0.000 0.853 436 S HN 0.849 nan 8.310 nan 0.000 0.523 437 K N 2.413 122.755 120.400 -0.097 0.000 2.360 437 K HA -0.060 4.261 4.320 0.002 0.000 0.201 437 K C -0.625 175.789 176.600 -0.311 0.000 1.046 437 K CA 1.010 57.118 56.287 -0.297 0.000 0.945 437 K CB -0.017 32.158 32.500 -0.542 0.000 0.750 437 K HN 0.689 nan 8.250 nan 0.000 0.464 438 Y N 0.064 120.362 120.300 -0.003 0.000 2.341 438 Y HA 0.202 4.753 4.550 0.002 0.000 0.337 438 Y C 0.855 176.754 175.900 -0.001 0.000 1.014 438 Y CA -1.094 57.008 58.100 0.004 0.000 1.111 438 Y CB 1.670 40.126 38.460 -0.005 0.000 1.194 438 Y HN -0.277 nan 8.280 nan 0.000 0.462 439 K N 0.817 121.311 120.400 0.157 0.000 2.001 439 K HA -0.061 4.260 4.320 0.002 0.000 0.208 439 K C 0.418 177.061 176.600 0.072 0.000 1.048 439 K CA 1.268 57.615 56.287 0.101 0.000 0.932 439 K CB 0.149 32.704 32.500 0.092 0.000 0.715 439 K HN 0.562 nan 8.250 nan 0.000 0.437 440 E N 1.452 121.686 120.200 0.058 0.000 2.325 440 E HA -0.011 4.340 4.350 0.002 0.000 0.295 440 E C 0.921 177.436 176.600 -0.141 0.000 1.461 440 E CA 0.066 56.417 56.400 -0.081 0.000 1.698 440 E CB 0.222 29.787 29.700 -0.225 0.000 1.496 440 E HN 0.173 nan 8.360 nan 0.000 0.474 441 V N -1.863 117.993 119.914 -0.096 0.000 2.759 441 V HA -0.186 3.934 4.120 0.002 0.000 0.256 441 V C 1.821 177.806 176.094 -0.180 0.000 1.080 441 V CA 1.480 63.687 62.300 -0.156 0.000 1.101 441 V CB -0.767 30.995 31.823 -0.102 0.000 0.698 441 V HN 0.168 nan 8.190 nan 0.000 0.477 442 T N 1.980 116.445 114.554 -0.148 0.000 2.732 442 T HA -0.126 4.225 4.350 0.002 0.000 0.261 442 T C 2.155 176.752 174.700 -0.170 0.000 1.040 442 T CA 2.196 64.218 62.100 -0.130 0.000 1.145 442 T CB -0.484 68.341 68.868 -0.071 0.000 0.866 442 T HN 0.846 nan 8.240 nan 0.000 0.427 443 S N 1.629 117.178 115.700 -0.252 0.000 2.447 443 S HA -0.014 4.457 4.470 0.002 0.000 0.233 443 S C 2.008 176.416 174.600 -0.319 0.000 1.006 443 S CA 0.484 58.524 58.200 -0.268 0.000 0.957 443 S CB -0.612 62.269 63.200 -0.532 0.000 0.773 443 S HN 0.230 nan 8.310 nan 0.000 0.507 444 L N 2.710 123.709 121.223 -0.374 0.000 2.027 444 L HA 0.202 4.543 4.340 0.002 0.000 0.206 444 L C 2.506 179.124 176.870 -0.421 0.000 1.074 444 L CA 1.965 56.487 54.840 -0.530 0.000 0.745 444 L CB -1.460 40.301 42.059 -0.497 0.000 0.898 444 L HN 0.368 nan 8.230 nan 0.000 0.433 445 G N -1.109 107.518 108.800 -0.287 0.000 2.440 445 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 445 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 445 G C 1.581 176.395 174.900 -0.144 0.000 1.154 445 G CA 0.858 45.840 45.100 -0.198 0.000 0.767 445 G HN 0.627 nan 8.290 nan 0.000 0.552 446 A N 1.000 123.734 122.820 -0.143 0.000 1.930 446 A HA 0.362 4.683 4.320 0.002 0.000 0.217 446 A C 2.794 180.328 177.584 -0.084 0.000 1.175 446 A CA 1.998 53.980 52.037 -0.093 0.000 0.627 446 A CB -0.657 18.294 19.000 -0.080 0.000 0.815 446 A HN 0.744 nan 8.150 nan 0.000 0.443 447 A N -0.486 122.236 122.820 -0.163 0.000 1.902 447 A HA 0.002 4.323 4.320 0.002 0.000 0.217 447 A C 2.230 179.819 177.584 0.008 0.000 1.181 447 A CA 1.784 53.743 52.037 -0.129 0.000 0.623 447 A CB -0.869 17.881 19.000 -0.417 0.000 0.818 447 A HN 0.346 nan 8.150 nan 0.000 0.443 448 V N 0.152 120.013 119.914 -0.089 0.000 2.261 448 V HA -0.255 3.866 4.120 0.002 0.000 0.246 448 V C 2.587 178.715 176.094 0.057 0.000 1.047 448 V CA 1.950 64.214 62.300 -0.059 0.000 1.015 448 V CB -0.778 30.918 31.823 -0.212 0.000 0.642 448 V HN 0.577 nan 8.190 nan 0.000 0.446 449 L N 0.042 121.273 121.223 0.013 0.000 2.013 449 L HA -0.237 4.104 4.340 0.002 0.000 0.212 449 L C 2.752 179.658 176.870 0.061 0.000 1.073 449 L CA 1.886 56.750 54.840 0.041 0.000 0.753 449 L CB -0.879 41.226 42.059 0.077 0.000 0.890 449 L HN 0.395 nan 8.230 nan 0.000 0.432 450 A N 0.132 122.988 122.820 0.060 0.000 1.902 450 A HA -0.139 4.182 4.320 0.002 0.000 0.217 450 A C 2.385 179.990 177.584 0.035 0.000 1.181 450 A CA 1.833 53.903 52.037 0.054 0.000 0.623 450 A CB -1.235 17.787 19.000 0.038 0.000 0.818 450 A HN 0.473 nan 8.150 nan 0.000 0.443 451 G N -0.216 108.632 108.800 0.080 0.000 2.402 451 G HA2 -0.122 3.839 3.960 0.002 0.000 0.216 451 G HA3 -0.122 3.839 3.960 0.002 0.000 0.216 451 G C 1.543 176.431 174.900 -0.020 0.000 1.162 451 G CA 0.950 45.994 45.100 -0.093 0.000 0.777 451 G HN 0.431 nan 8.290 nan 0.000 0.539 452 L N 0.299 121.639 121.223 0.194 0.000 2.079 452 L HA -0.111 4.230 4.340 0.002 0.000 0.210 452 L C 2.753 179.604 176.870 -0.031 0.000 1.081 452 L CA 1.593 56.468 54.840 0.058 0.000 0.752 452 L CB -0.346 41.646 42.059 -0.112 0.000 0.896 452 L HN 0.270 nan 8.230 nan 0.000 0.433 453 E N 0.635 120.824 120.200 -0.019 0.000 2.077 453 E HA -0.180 4.171 4.350 0.002 0.000 0.193 453 E C 1.748 178.327 176.600 -0.034 0.000 0.989 453 E CA 1.624 58.015 56.400 -0.015 0.000 0.800 453 E CB -0.096 29.619 29.700 0.025 0.000 0.746 453 E HN 0.356 nan 8.360 nan 0.000 0.452 454 V N -1.629 118.253 119.914 -0.053 0.000 3.620 454 V HA 0.204 4.325 4.120 0.002 0.000 0.286 454 V C -0.025 176.003 176.094 -0.110 0.000 1.288 454 V CA 0.138 62.393 62.300 -0.075 0.000 1.178 454 V CB -0.756 31.019 31.823 -0.079 0.000 0.986 454 V HN 0.189 nan 8.190 nan 0.000 0.431 455 K N -0.542 119.796 120.400 -0.104 0.000 3.071 455 K HA -0.238 4.083 4.320 0.002 0.000 0.265 455 K C 0.809 177.290 176.600 -0.199 0.000 1.060 455 K CA 1.142 57.365 56.287 -0.107 0.000 0.767 455 K CB -2.302 30.153 32.500 -0.075 0.000 1.241 455 K HN 0.597 nan 8.250 nan 0.000 0.486 456 I N -0.715 119.629 120.570 -0.376 0.000 2.226 456 I HA -0.163 4.008 4.170 0.002 0.000 0.245 456 I C 1.120 176.820 176.117 -0.696 0.000 1.100 456 I CA 1.402 62.300 61.300 -0.669 0.000 1.374 456 I CB 0.038 37.378 38.000 -1.099 0.000 1.057 456 I HN 0.223 nan 8.210 nan 0.000 0.413 457 W N 1.058 122.321 121.300 -0.062 0.000 2.639 457 W HA 0.206 4.867 4.660 0.002 0.000 0.347 457 W C 0.481 176.955 176.519 -0.076 0.000 1.067 457 W CA -0.806 56.500 57.345 -0.064 0.000 1.218 457 W CB 0.358 29.774 29.460 -0.074 0.000 1.393 457 W HN 0.094 nan 8.180 nan 0.000 0.557 458 D N 0.346 120.841 120.400 0.159 0.000 2.363 458 D HA -0.012 4.629 4.640 0.002 0.000 0.226 458 D C 0.353 176.669 176.300 0.028 0.000 1.020 458 D CA 0.517 54.552 54.000 0.058 0.000 0.892 458 D CB 0.197 41.023 40.800 0.044 0.000 0.900 458 D HN 0.273 nan 8.370 nan 0.000 0.531 459 S N -1.267 114.450 115.700 0.028 0.000 2.816 459 S HA -0.030 4.441 4.470 0.002 0.000 0.282 459 S C 0.073 174.619 174.600 -0.089 0.000 0.867 459 S CA -0.786 57.390 58.200 -0.040 0.000 0.886 459 S CB 0.194 63.373 63.200 -0.035 0.000 1.115 459 S HN -0.026 nan 8.310 nan 0.000 0.485 460 L N 1.606 122.720 121.223 -0.182 0.000 2.083 460 L HA 0.087 4.428 4.340 0.002 0.000 0.209 460 L C 1.733 178.463 176.870 -0.233 0.000 1.083 460 L CA 2.454 57.117 54.840 -0.294 0.000 0.752 460 L CB -1.152 40.644 42.059 -0.438 0.000 0.899 460 L HN 0.840 nan 8.230 nan 0.000 0.433 461 D N -1.234 119.075 120.400 -0.153 0.000 2.182 461 D HA -0.191 4.450 4.640 0.002 0.000 0.201 461 D C 2.364 178.612 176.300 -0.087 0.000 0.986 461 D CA 1.285 55.226 54.000 -0.098 0.000 0.847 461 D CB -0.311 40.452 40.800 -0.062 0.000 0.942 461 D HN 0.403 nan 8.370 nan 0.000 0.467 462 S N -0.052 115.595 115.700 -0.087 0.000 2.353 462 S HA -0.170 4.301 4.470 0.002 0.000 0.222 462 S C 2.148 176.641 174.600 -0.178 0.000 1.035 462 S CA 1.730 59.883 58.200 -0.077 0.000 1.025 462 S CB -0.354 62.848 63.200 0.003 0.000 0.902 462 S HN 0.241 nan 8.310 nan 0.000 0.440 463 V N -0.111 119.615 119.914 -0.314 0.000 2.453 463 V HA -0.020 4.101 4.120 0.002 0.000 0.247 463 V C 2.125 178.094 176.094 -0.209 0.000 1.048 463 V CA 1.748 63.790 62.300 -0.429 0.000 1.049 463 V CB -1.019 30.386 31.823 -0.697 0.000 0.672 463 V HN 0.384 nan 8.190 nan 0.000 0.457 464 K N 1.942 122.272 120.400 -0.116 0.000 2.052 464 K HA -0.235 4.086 4.320 0.002 0.000 0.215 464 K C 2.553 179.156 176.600 0.006 0.000 1.053 464 K CA 2.617 58.911 56.287 0.011 0.000 0.934 464 K CB -0.589 31.928 32.500 0.028 0.000 0.717 464 K HN 0.789 nan 8.250 nan 0.000 0.450 465 S N 1.144 116.833 115.700 -0.018 0.000 2.402 465 S HA -0.113 4.358 4.470 0.002 0.000 0.229 465 S C 2.042 176.646 174.600 0.008 0.000 1.021 465 S CA 0.690 58.889 58.200 -0.003 0.000 0.974 465 S CB -0.478 62.716 63.200 -0.009 0.000 0.800 465 S HN 0.248 nan 8.310 nan 0.000 0.484 466 L N 0.920 122.134 121.223 -0.014 0.000 1.970 466 L HA -0.061 4.280 4.340 0.002 0.000 0.212 466 L C 2.600 179.536 176.870 0.109 0.000 1.071 466 L CA 1.641 56.496 54.840 0.025 0.000 0.751 466 L CB -0.449 41.580 42.059 -0.051 0.000 0.889 466 L HN 0.350 nan 8.230 nan 0.000 0.432 467 L N -0.707 120.520 121.223 0.006 0.000 2.079 467 L HA -0.254 4.087 4.340 0.002 0.000 0.210 467 L C 2.561 179.497 176.870 0.110 0.000 1.081 467 L CA 1.332 56.169 54.840 -0.005 0.000 0.752 467 L CB -0.581 41.407 42.059 -0.118 0.000 0.896 467 L HN 0.259 nan 8.230 nan 0.000 0.433 468 R N -0.063 120.478 120.500 0.067 0.000 2.316 468 R HA 0.008 4.349 4.340 0.002 0.000 0.202 468 R C 0.204 176.536 176.300 0.052 0.000 1.029 468 R CA -0.086 56.043 56.100 0.049 0.000 1.018 468 R CB -0.171 30.146 30.300 0.027 0.000 0.888 468 R HN 0.264 nan 8.270 nan 0.000 0.471 469 R N 2.095 122.637 120.500 0.071 0.000 2.485 469 R HA -0.019 4.322 4.340 0.002 0.000 0.304 469 R C -0.021 176.266 176.300 -0.023 0.000 0.934 469 R CA 0.599 56.699 56.100 0.000 0.000 1.102 469 R CB -0.019 30.241 30.300 -0.066 0.000 0.906 469 R HN 0.082 nan 8.270 nan 0.000 0.407 470 S N 0.738 116.416 115.700 -0.036 0.000 2.621 470 S HA 0.248 4.719 4.470 0.002 0.000 0.302 470 S C 0.354 174.918 174.600 -0.060 0.000 1.093 470 S CA -0.983 57.195 58.200 -0.038 0.000 1.017 470 S CB 2.568 65.751 63.200 -0.028 0.000 1.077 470 S HN 0.623 nan 8.310 nan 0.000 0.517 471 D N -0.048 120.321 120.400 -0.051 0.000 2.479 471 D HA 0.392 5.033 4.640 0.002 0.000 0.216 471 D C -0.148 176.122 176.300 -0.050 0.000 1.110 471 D CA 0.240 54.208 54.000 -0.054 0.000 0.841 471 D CB 0.849 41.624 40.800 -0.043 0.000 1.040 471 D HN 0.746 nan 8.370 nan 0.000 0.505 472 A N 0.311 123.096 122.820 -0.058 0.000 2.582 472 A HA 0.520 4.840 4.320 0.002 0.000 0.297 472 A C -1.655 175.820 177.584 -0.181 0.000 1.059 472 A CA -0.499 51.460 52.037 -0.129 0.000 0.705 472 A CB 1.537 20.533 19.000 -0.007 0.000 1.279 472 A HN -0.084 nan 8.150 nan 0.000 0.404 473 V N 1.457 121.112 119.914 -0.432 0.000 2.841 473 V HA 0.759 4.880 4.120 0.002 0.000 0.310 473 V C -1.397 174.266 176.094 -0.717 0.000 1.090 473 V CA -0.428 61.652 62.300 -0.366 0.000 0.930 473 V CB 1.831 33.532 31.823 -0.203 0.000 1.014 473 V HN 0.783 nan 8.190 nan 0.000 0.425 474 F N 2.690 122.483 119.950 -0.262 0.000 2.556 474 F HA 0.663 5.191 4.527 0.001 0.000 0.314 474 F C 0.138 175.680 175.800 -0.430 0.000 1.106 474 F CA -0.502 57.361 58.000 -0.228 0.000 0.911 474 F CB 1.920 40.822 39.000 -0.163 0.000 1.190 474 F HN 0.447 nan 8.300 nan 0.000 0.448 475 H N 0.048 119.178 119.070 0.100 0.000 2.747 475 H HA 0.288 4.845 4.556 0.002 0.000 0.371 475 H C -0.659 174.686 175.328 0.030 0.000 1.161 475 H CA -0.918 55.154 56.048 0.039 0.000 1.167 475 H CB 2.353 32.117 29.762 0.004 0.000 1.732 475 H HN 0.526 nan 8.280 nan 0.000 0.544 476 S N 1.126 116.888 115.700 0.103 0.000 2.498 476 S HA 0.010 4.481 4.470 0.002 0.000 0.281 476 S C 0.610 175.233 174.600 0.038 0.000 1.265 476 S CA -0.279 57.938 58.200 0.028 0.000 1.071 476 S CB 0.097 63.290 63.200 -0.012 0.000 0.894 476 S HN 0.586 nan 8.310 nan 0.000 0.491 477 K N 3.856 124.268 120.400 0.021 0.000 2.440 477 K HA 0.258 4.579 4.320 0.002 0.000 0.206 477 K C 0.103 176.707 176.600 0.007 0.000 1.025 477 K CA -0.038 56.263 56.287 0.024 0.000 1.135 477 K CB 0.344 32.868 32.500 0.041 0.000 0.856 477 K HN 0.650 nan 8.250 nan 0.000 0.502 478 M N 2.489 122.079 119.600 -0.016 0.000 2.311 478 M HA 0.152 4.633 4.480 0.002 0.000 0.325 478 M C -1.218 175.074 176.300 -0.014 0.000 1.061 478 M CA -0.807 54.481 55.300 -0.019 0.000 0.957 478 M CB 1.219 33.784 32.600 -0.059 0.000 1.646 478 M HN 0.082 nan 8.290 nan 0.000 0.434 479 D N 2.396 122.797 120.400 0.000 0.000 2.341 479 D HA 0.003 4.644 4.640 0.002 0.000 0.245 479 D C -0.076 176.226 176.300 0.002 0.000 1.106 479 D CA -0.190 53.812 54.000 0.003 0.000 0.905 479 D CB 1.069 41.875 40.800 0.011 0.000 1.202 479 D HN 0.679 nan 8.370 nan 0.000 0.426 480 D N 0.512 120.913 120.400 0.002 0.000 2.218 480 D HA -0.182 4.459 4.640 0.002 0.000 0.204 480 D C 1.738 178.046 176.300 0.013 0.000 0.976 480 D CA 1.023 55.025 54.000 0.004 0.000 0.853 480 D CB 0.129 40.931 40.800 0.003 0.000 0.939 480 D HN 0.402 nan 8.370 nan 0.000 0.481 481 K N 0.291 120.701 120.400 0.016 0.000 2.097 481 K HA -0.139 4.182 4.320 0.002 0.000 0.205 481 K C 1.993 178.612 176.600 0.032 0.000 1.050 481 K CA 0.832 57.132 56.287 0.022 0.000 0.938 481 K CB 0.021 32.533 32.500 0.021 0.000 0.718 481 K HN 0.043 nan 8.250 nan 0.000 0.442 482 K N 0.784 121.204 120.400 0.033 0.000 2.155 482 K HA -0.131 4.190 4.320 0.002 0.000 0.203 482 K C 2.188 178.823 176.600 0.059 0.000 1.052 482 K CA 0.779 57.095 56.287 0.049 0.000 0.948 482 K CB 0.027 32.555 32.500 0.047 0.000 0.728 482 K HN 0.052 nan 8.250 nan 0.000 0.448 483 R N 1.072 121.592 120.500 0.034 0.000 2.066 483 R HA -0.094 4.247 4.340 0.002 0.000 0.232 483 R C 1.959 178.300 176.300 0.068 0.000 1.131 483 R CA 1.513 57.633 56.100 0.033 0.000 0.955 483 R CB 0.038 30.333 30.300 -0.008 0.000 0.851 483 R HN 0.023 nan 8.270 nan 0.000 0.432 484 K N 0.283 120.713 120.400 0.051 0.000 2.209 484 K HA -0.173 4.148 4.320 0.002 0.000 0.204 484 K C 2.077 178.714 176.600 0.063 0.000 1.048 484 K CA 1.306 57.625 56.287 0.053 0.000 0.940 484 K CB 0.005 32.526 32.500 0.035 0.000 0.729 484 K HN 0.157 nan 8.250 nan 0.000 0.451 485 K N 1.182 121.622 120.400 0.068 0.000 2.098 485 K HA -0.070 4.251 4.320 0.002 0.000 0.203 485 K C 1.747 178.402 176.600 0.092 0.000 1.051 485 K CA 0.944 57.272 56.287 0.067 0.000 0.957 485 K CB 0.249 32.786 32.500 0.062 0.000 0.738 485 K HN -0.048 nan 8.250 nan 0.000 0.447 486 K N 0.095 120.581 120.400 0.143 0.000 2.001 486 K HA -0.100 4.221 4.320 0.002 0.000 0.208 486 K C 2.207 178.911 176.600 0.173 0.000 1.048 486 K CA 1.909 58.330 56.287 0.222 0.000 0.932 486 K CB -0.319 32.398 32.500 0.362 0.000 0.715 486 K HN 0.342 nan 8.250 nan 0.000 0.437 487 T N -0.962 113.717 114.554 0.208 0.000 2.962 487 T HA -0.105 4.246 4.350 0.002 0.000 0.270 487 T C 2.064 176.821 174.700 0.095 0.000 1.088 487 T CA 1.665 63.866 62.100 0.168 0.000 1.127 487 T CB -0.064 68.940 68.868 0.227 0.000 0.883 487 T HN 0.150 nan 8.240 nan 0.000 0.493 488 S N 0.883 116.621 115.700 0.064 0.000 2.406 488 S HA -0.006 4.465 4.470 0.002 0.000 0.224 488 S C 1.980 176.568 174.600 -0.020 0.000 1.030 488 S CA 0.741 58.954 58.200 0.021 0.000 0.958 488 S CB -0.417 62.794 63.200 0.019 0.000 0.811 488 S HN 0.688 nan 8.310 nan 0.000 0.489 489 E N 0.529 120.724 120.200 -0.008 0.000 2.118 489 E HA -0.158 4.192 4.350 0.002 0.000 0.195 489 E C 1.734 178.281 176.600 -0.087 0.000 0.992 489 E CA 1.333 57.710 56.400 -0.037 0.000 0.804 489 E CB -0.324 29.384 29.700 0.014 0.000 0.741 489 E HN 0.793 nan 8.360 nan 0.000 0.458 490 W N 2.040 123.127 121.300 -0.355 0.000 2.354 490 W HA -0.201 4.460 4.660 0.001 0.000 0.315 490 W C 1.413 177.761 176.519 -0.285 0.000 1.206 490 W CA 1.194 58.241 57.345 -0.497 0.000 1.290 490 W CB -0.307 28.503 29.460 -1.083 0.000 1.152 490 W HN 0.047 nan 8.180 nan 0.000 0.489 491 N N 0.953 119.507 118.700 -0.243 0.000 2.137 491 N HA -0.203 4.538 4.740 0.002 0.000 0.190 491 N C 1.634 176.962 175.510 -0.303 0.000 1.017 491 N CA 2.053 54.942 53.050 -0.268 0.000 0.859 491 N CB -0.632 37.807 38.487 -0.080 0.000 1.002 491 N HN 0.325 nan 8.380 nan 0.000 0.428 492 K N 0.191 120.435 120.400 -0.260 0.000 2.103 492 K HA 0.122 4.443 4.320 0.002 0.000 0.204 492 K C 1.959 178.332 176.600 -0.379 0.000 1.052 492 K CA 0.921 57.053 56.287 -0.258 0.000 0.945 492 K CB -0.032 32.350 32.500 -0.197 0.000 0.722 492 K HN 0.118 nan 8.250 nan 0.000 0.443 493 A N 0.918 123.452 122.820 -0.477 0.000 2.015 493 A HA -0.082 4.239 4.320 0.002 0.000 0.219 493 A C 2.217 179.452 177.584 -0.582 0.000 1.163 493 A CA 1.101 52.743 52.037 -0.659 0.000 0.646 493 A CB -0.328 18.362 19.000 -0.517 0.000 0.806 493 A HN 0.059 nan 8.150 nan 0.000 0.448 494 V N -0.120 119.416 119.914 -0.630 0.000 2.591 494 V HA -0.138 3.983 4.120 0.002 0.000 0.249 494 V C 2.403 178.314 176.094 -0.304 0.000 1.053 494 V CA 1.615 63.597 62.300 -0.530 0.000 1.068 494 V CB -0.508 30.916 31.823 -0.665 0.000 0.689 494 V HN 0.523 nan 8.190 nan 0.000 0.462 495 E N 0.410 120.439 120.200 -0.285 0.000 2.077 495 E HA -0.202 4.149 4.350 0.002 0.000 0.193 495 E C 2.455 178.956 176.600 -0.164 0.000 0.989 495 E CA 1.154 57.439 56.400 -0.192 0.000 0.800 495 E CB -0.152 29.438 29.700 -0.184 0.000 0.746 495 E HN 0.559 nan 8.360 nan 0.000 0.452 496 R N 0.022 120.391 120.500 -0.218 0.000 2.081 496 R HA -0.071 4.269 4.340 0.002 0.000 0.235 496 R C 2.420 178.694 176.300 -0.043 0.000 1.131 496 R CA 1.562 57.568 56.100 -0.158 0.000 0.960 496 R CB -0.437 29.680 30.300 -0.304 0.000 0.856 496 R HN 0.087 nan 8.270 nan 0.000 0.436 497 T N 1.190 115.725 114.554 -0.033 0.000 2.833 497 T HA -0.050 4.301 4.350 0.002 0.000 0.269 497 T C 1.704 176.386 174.700 -0.031 0.000 1.054 497 T CA 1.022 63.131 62.100 0.015 0.000 1.135 497 T CB 0.055 68.916 68.868 -0.011 0.000 0.869 497 T HN 0.169 nan 8.240 nan 0.000 0.466 498 L N -0.620 120.568 121.223 -0.059 0.000 2.642 498 L HA 0.437 4.778 4.340 0.002 0.000 0.233 498 L C 0.768 177.616 176.870 -0.037 0.000 1.077 498 L CA -0.385 54.427 54.840 -0.047 0.000 0.879 498 L CB 0.093 42.118 42.059 -0.057 0.000 1.151 498 L HN 0.189 nan 8.230 nan 0.000 0.495 499 I N 1.253 121.796 120.570 -0.045 0.000 2.845 499 I HA -0.152 4.019 4.170 0.002 0.000 0.296 499 I C 0.311 176.415 176.117 -0.023 0.000 1.216 499 I CA 0.692 61.970 61.300 -0.036 0.000 1.438 499 I CB 0.413 38.387 38.000 -0.044 0.000 1.342 499 I HN 0.170 nan 8.210 nan 0.000 0.577 500 Q N 7.313 127.102 119.800 -0.018 0.000 2.278 500 Q HA 0.616 4.957 4.340 0.002 0.000 0.257 500 Q C -1.079 174.914 176.000 -0.011 0.000 0.928 500 Q CA -0.476 55.320 55.803 -0.012 0.000 0.932 500 Q CB 1.681 30.415 28.738 -0.007 0.000 1.221 500 Q HN 0.602 nan 8.270 nan 0.000 0.434 501 L N 0.000 121.217 121.223 -0.009 0.000 2.949 501 L HA 0.000 4.341 4.340 0.002 0.000 0.249 501 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 501 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502