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 1wb3_1_A DATA FIRST_RESID -1 DATA SEQUENCE PHMDFKNINL GIFGHIDHGK TTLSKVLTEI AXXXXXXXXX XXXXXXXXXX DATA SEQUENCE IGFSAFKLEN YRITLVDAPG HADLIRAVVS AADIIDLALI VVDAKEGPKT DATA SEQUENCE QTGEHMLILD HFNIPIIVVI TKSDNAGTEE IKRTEMIMKS ILQSTHNLKN DATA SEQUENCE SSIIPISAKT GFGVDELKNL IITTLNNAEI IRNTESYFKM PLDHAFPIKG DATA SEQUENCE AGTVVTGTIN KGIVKVGDEL KVLPINMSTK VRSIQYFKES VMEAKAGDRV DATA SEQUENCE GMAIQGVDAK QIYRGXILTS KDTKLQTVDK IVAKIKISDI FKYNLTPKMK DATA SEQUENCE VHLNVGMLIV PAVAVPFKKV TFGKTEENII LNEVISGNEX YXAFELEEKV DATA SEQUENCE LAEVGDRVLI TRLDLPPTTL RIXGHGLIEE FKPIKDLNIK KEVLREGKVK DATA SEQUENCE IDKGRTVIDG LAQSKVAAEK LIGEEISIEG KDIVGKIKGT FGTKGLLTAE DATA SEQUENCE FSGNVENRDK VILNRLRRWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.368 177.300 0.113 0.000 1.155 -1 P CA 0.000 63.141 63.100 0.068 0.000 0.800 -1 P CB 0.000 31.724 31.700 0.039 0.000 0.726 0 H N 2.049 121.131 119.070 0.020 0.000 2.705 0 H HA 0.438 4.993 4.556 -0.002 0.000 0.291 0 H C 0.083 175.434 175.328 0.038 0.000 1.085 0 H CA -0.233 55.835 56.048 0.032 0.000 1.357 0 H CB 0.507 30.286 29.762 0.028 0.000 1.419 0 H HN 0.381 nan 8.280 nan 0.000 0.462 1 M N 5.189 124.661 119.600 -0.214 0.000 2.341 1 M HA 0.082 4.561 4.480 -0.002 0.000 0.336 1 M C -0.710 175.443 176.300 -0.244 0.000 1.489 1 M CA -0.341 54.848 55.300 -0.185 0.000 1.278 1 M CB -0.101 32.432 32.600 -0.111 0.000 1.657 1 M HN 0.607 nan 8.290 nan 0.000 0.455 2 D N 4.385 124.679 120.400 -0.176 0.000 2.414 2 D HA 0.125 4.764 4.640 -0.002 0.000 0.242 2 D C -0.471 175.791 176.300 -0.064 0.000 1.129 2 D CA 0.543 54.491 54.000 -0.087 0.000 0.885 2 D CB 0.527 41.293 40.800 -0.057 0.000 1.198 2 D HN 0.358 nan 8.370 nan 0.000 0.437 3 F N 1.193 121.041 119.950 -0.169 0.000 2.321 3 F HA 0.415 4.941 4.527 -0.002 0.000 0.318 3 F C 0.695 176.375 175.800 -0.199 0.000 1.129 3 F CA -0.336 57.563 58.000 -0.169 0.000 1.074 3 F CB 0.717 39.613 39.000 -0.173 0.000 1.432 3 F HN 0.014 nan 8.300 nan 0.000 0.502 4 K N 1.054 121.394 120.400 -0.099 0.000 2.561 4 K HA 0.289 4.608 4.320 -0.002 0.000 0.254 4 K C -1.843 174.661 176.600 -0.159 0.000 0.942 4 K CA -0.621 55.536 56.287 -0.217 0.000 0.818 4 K CB 0.828 33.045 32.500 -0.471 0.000 1.306 4 K HN 0.518 nan 8.250 nan 0.000 0.435 5 N N 5.461 124.082 118.700 -0.131 0.000 2.479 5 N HA 0.489 5.228 4.740 -0.002 0.000 0.285 5 N C -0.424 175.049 175.510 -0.062 0.000 1.075 5 N CA -0.383 52.616 53.050 -0.085 0.000 0.967 5 N CB 1.094 39.510 38.487 -0.118 0.000 1.137 5 N HN 0.394 nan 8.380 nan 0.000 0.472 6 I N 0.798 121.361 120.570 -0.011 0.000 2.918 6 I HA 0.310 4.479 4.170 -0.002 0.000 0.301 6 I C -0.990 175.136 176.117 0.014 0.000 1.312 6 I CA -0.719 60.591 61.300 0.017 0.000 1.007 6 I CB 2.007 40.056 38.000 0.083 0.000 1.281 6 I HN 0.374 nan 8.210 nan 0.000 0.440 7 N N 3.447 122.159 118.700 0.021 0.000 2.272 7 N HA 0.851 5.590 4.740 -0.002 0.000 0.305 7 N C -1.117 174.422 175.510 0.048 0.000 1.103 7 N CA -0.653 52.414 53.050 0.029 0.000 0.791 7 N CB 2.950 41.451 38.487 0.023 0.000 1.356 7 N HN 0.668 nan 8.380 nan 0.000 0.486 8 L N -0.614 120.643 121.223 0.056 0.000 2.424 8 L HA 0.904 5.243 4.340 -0.002 0.000 0.258 8 L C -0.768 176.111 176.870 0.016 0.000 0.995 8 L CA -0.716 54.155 54.840 0.052 0.000 0.821 8 L CB 2.026 44.111 42.059 0.042 0.000 1.383 8 L HN 0.626 nan 8.230 nan 0.000 0.410 9 G N 3.775 112.519 108.800 -0.093 0.000 2.372 9 G HA2 0.515 4.474 3.960 -0.002 0.000 0.323 9 G HA3 0.515 4.474 3.960 -0.002 0.000 0.323 9 G C -0.238 174.047 174.900 -1.024 0.000 1.152 9 G CA -0.438 44.338 45.100 -0.541 0.000 0.906 9 G HN 0.473 nan 8.290 nan 0.000 0.460 10 I N 3.327 123.410 120.570 -0.813 0.000 3.626 10 I HA 0.210 4.379 4.170 -0.002 0.000 0.345 10 I C -0.267 175.553 176.117 -0.494 0.000 1.502 10 I CA -0.700 60.285 61.300 -0.525 0.000 1.135 10 I CB -1.396 36.483 38.000 -0.203 0.000 1.456 10 I HN 0.272 nan 8.210 nan 0.000 0.460 11 F N 0.703 120.607 119.950 -0.076 0.000 2.380 11 F HA 0.801 5.327 4.527 -0.002 0.000 0.325 11 F C 1.059 176.689 175.800 -0.283 0.000 1.136 11 F CA -0.641 57.233 58.000 -0.211 0.000 1.171 11 F CB 0.234 39.053 39.000 -0.302 0.000 1.230 11 F HN 0.129 nan 8.300 nan 0.000 0.554 12 G N -0.421 108.259 108.800 -0.201 0.000 2.704 12 G HA2 0.307 4.266 3.960 -0.002 0.000 0.118 12 G HA3 0.307 4.266 3.960 -0.002 0.000 0.118 12 G C -2.079 172.785 174.900 -0.059 0.000 1.197 12 G CA -0.679 44.331 45.100 -0.149 0.000 1.152 12 G HN 0.917 nan 8.290 nan 0.000 0.571 13 H N -0.288 118.733 119.070 -0.081 0.000 2.710 13 H HA 0.667 5.222 4.556 -0.002 0.000 0.361 13 H C 1.015 176.435 175.328 0.154 0.000 1.175 13 H CA -0.661 55.397 56.048 0.017 0.000 1.206 13 H CB 1.433 31.055 29.762 -0.232 0.000 1.750 13 H HN 0.643 nan 8.280 nan 0.000 0.553 14 I N 0.033 120.549 120.570 -0.091 0.000 2.906 14 I HA -0.053 4.116 4.170 -0.002 0.000 0.302 14 I C -0.396 175.870 176.117 0.249 0.000 1.220 14 I CA 0.078 61.425 61.300 0.078 0.000 1.441 14 I CB 0.095 38.108 38.000 0.021 0.000 1.336 14 I HN 0.764 nan 8.210 nan 0.000 0.565 15 D N 2.878 123.362 120.400 0.141 0.000 2.755 15 D HA -0.266 4.373 4.640 -0.002 0.000 0.228 15 D C 0.735 177.113 176.300 0.129 0.000 1.172 15 D CA 1.214 55.278 54.000 0.107 0.000 0.630 15 D CB -1.106 39.735 40.800 0.068 0.000 1.040 15 D HN 0.720 nan 8.370 nan 0.000 0.418 16 H N -0.595 118.537 119.070 0.103 0.000 2.548 16 H HA 0.268 4.823 4.556 -0.002 0.000 0.265 16 H C 1.590 176.946 175.328 0.047 0.000 0.969 16 H CA 1.193 57.297 56.048 0.093 0.000 1.155 16 H CB 0.463 30.311 29.762 0.144 0.000 1.394 16 H HN 0.391 nan 8.280 nan 0.000 0.570 17 G N 1.572 110.444 108.800 0.119 0.000 2.427 17 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.193 17 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.193 17 G C 0.806 175.733 174.900 0.045 0.000 1.086 17 G CA 0.264 45.398 45.100 0.058 0.000 0.818 17 G HN 0.400 nan 8.290 nan 0.000 0.490 18 K N -0.692 119.733 120.400 0.041 0.000 2.054 18 K HA 0.132 4.451 4.320 -0.002 0.000 0.207 18 K C 2.336 178.928 176.600 -0.013 0.000 1.031 18 K CA 1.052 57.341 56.287 0.003 0.000 0.952 18 K CB -0.670 31.828 32.500 -0.004 0.000 0.775 18 K HN 0.103 nan 8.250 nan 0.000 0.447 19 T N 1.893 116.442 114.554 -0.008 0.000 2.481 19 T HA -0.247 4.102 4.350 -0.002 0.000 0.252 19 T C 1.874 176.563 174.700 -0.018 0.000 1.242 19 T CA 3.074 65.165 62.100 -0.014 0.000 1.170 19 T CB -0.875 67.987 68.868 -0.011 0.000 0.860 19 T HN 0.432 nan 8.240 nan 0.000 0.422 20 T N 2.290 116.834 114.554 -0.016 0.000 2.795 20 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 20 T C 1.689 176.369 174.700 -0.034 0.000 1.056 20 T CA 1.277 63.363 62.100 -0.022 0.000 1.141 20 T CB -0.530 68.329 68.868 -0.017 0.000 0.840 20 T HN 0.146 nan 8.240 nan 0.000 0.493 21 L N 2.210 123.411 121.223 -0.036 0.000 1.961 21 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 21 L C 2.625 179.452 176.870 -0.072 0.000 1.072 21 L CA 2.392 57.198 54.840 -0.056 0.000 0.749 21 L CB -1.492 40.536 42.059 -0.051 0.000 0.889 21 L HN 0.442 nan 8.230 nan 0.000 0.432 22 S N -0.301 115.378 115.700 -0.036 0.000 2.427 22 S HA -0.373 4.096 4.470 -0.002 0.000 0.231 22 S C 1.979 176.565 174.600 -0.023 0.000 1.045 22 S CA 1.786 59.985 58.200 -0.001 0.000 1.154 22 S CB -1.048 62.165 63.200 0.021 0.000 1.093 22 S HN 0.497 nan 8.310 nan 0.000 0.422 23 K N 0.722 121.109 120.400 -0.021 0.000 2.044 23 K HA -0.140 4.179 4.320 -0.002 0.000 0.224 23 K C 1.188 177.758 176.600 -0.051 0.000 1.056 23 K CA 1.870 58.142 56.287 -0.025 0.000 0.962 23 K CB -1.052 31.432 32.500 -0.027 0.000 0.730 23 K HN 0.350 nan 8.250 nan 0.000 0.453 24 V N 2.572 122.443 119.914 -0.071 0.000 1.907 24 V HA -0.044 4.075 4.120 -0.002 0.000 0.245 24 V C 0.843 176.824 176.094 -0.188 0.000 1.731 24 V CA 0.960 63.200 62.300 -0.100 0.000 1.661 24 V CB -1.168 30.606 31.823 -0.081 0.000 1.567 24 V HN 0.318 nan 8.190 nan 0.000 0.502 25 L N -0.198 120.895 121.223 -0.217 0.000 1.350 25 L HA 0.000 4.339 4.340 -0.002 0.000 0.067 25 L C 1.977 178.732 176.870 -0.191 0.000 1.551 25 L CA 0.562 55.120 54.840 -0.470 0.000 1.091 25 L CB -0.122 41.450 42.059 -0.811 0.000 2.173 25 L HN 0.243 nan 8.230 nan 0.000 0.434 26 T N -0.022 114.554 114.554 0.038 0.000 2.732 26 T HA -0.074 4.275 4.350 -0.002 0.000 0.261 26 T C 1.382 176.122 174.700 0.066 0.000 1.040 26 T CA 1.216 63.427 62.100 0.184 0.000 1.145 26 T CB -0.044 68.938 68.868 0.190 0.000 0.866 26 T HN 0.166 nan 8.240 nan 0.000 0.427 27 E N 0.706 120.918 120.200 0.020 0.000 2.478 27 E HA 0.033 4.382 4.350 -0.002 0.000 0.198 27 E C 1.989 178.581 176.600 -0.014 0.000 1.046 27 E CA 0.075 56.474 56.400 -0.002 0.000 0.870 27 E CB -0.234 29.459 29.700 -0.011 0.000 0.818 27 E HN 0.377 nan 8.360 nan 0.000 0.527 28 I N 1.144 121.698 120.570 -0.026 0.000 2.226 28 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 28 I C 0.940 177.050 176.117 -0.012 0.000 1.100 28 I CA 1.174 62.455 61.300 -0.031 0.000 1.374 28 I CB -0.498 37.469 38.000 -0.055 0.000 1.057 28 I HN 0.062 nan 8.210 nan 0.000 0.413 50 G N 5.150 113.493 108.800 -0.763 0.000 3.101 50 G HA2 0.213 4.172 3.960 -0.002 0.000 0.672 50 G HA3 0.213 4.172 3.960 -0.002 0.000 0.672 50 G C -1.509 172.902 174.900 -0.815 0.000 1.331 50 G CA -1.004 43.681 45.100 -0.691 0.000 0.925 50 G HN 0.232 nan 8.290 nan 0.000 0.596 51 F N 0.963 120.915 119.950 0.002 0.000 2.569 51 F HA 0.895 5.421 4.527 -0.002 0.000 0.312 51 F C 0.542 176.344 175.800 0.003 0.000 1.109 51 F CA -0.847 57.161 58.000 0.014 0.000 0.919 51 F CB 2.605 41.614 39.000 0.014 0.000 1.211 51 F HN 0.687 nan 8.300 nan 0.000 0.446 52 S N 0.385 116.214 115.700 0.215 0.000 2.672 52 S HA 0.940 5.409 4.470 -0.002 0.000 0.271 52 S C -1.506 173.167 174.600 0.121 0.000 1.171 52 S CA -0.871 57.402 58.200 0.123 0.000 0.817 52 S CB 2.061 65.327 63.200 0.109 0.000 1.150 52 S HN 1.048 nan 8.310 nan 0.000 0.478 53 A N 1.295 124.170 122.820 0.092 0.000 2.475 53 A HA 0.544 4.864 4.320 -0.002 0.000 0.300 53 A C -0.833 176.782 177.584 0.051 0.000 1.089 53 A CA -0.855 51.210 52.037 0.046 0.000 0.948 53 A CB -0.396 18.659 19.000 0.091 0.000 1.508 53 A HN 1.021 nan 8.150 nan 0.000 0.385 54 F N 0.732 120.745 119.950 0.104 0.000 2.371 54 F HA 0.759 5.285 4.527 -0.001 0.000 0.329 54 F C 0.475 176.377 175.800 0.169 0.000 1.107 54 F CA -0.677 57.385 58.000 0.105 0.000 1.137 54 F CB 0.740 39.778 39.000 0.064 0.000 1.214 54 F HN 0.392 nan 8.300 nan 0.000 0.536 55 K N 1.907 122.488 120.400 0.302 0.000 2.117 55 K HA 0.712 5.031 4.320 -0.002 0.000 0.240 55 K C -1.063 175.709 176.600 0.286 0.000 1.031 55 K CA -0.779 55.674 56.287 0.276 0.000 0.909 55 K CB 0.778 33.488 32.500 0.349 0.000 1.097 55 K HN 0.715 nan 8.250 nan 0.000 0.492 56 L N 1.582 122.917 121.223 0.187 0.000 2.705 56 L HA 0.050 4.389 4.340 -0.002 0.000 0.260 56 L C -0.914 175.988 176.870 0.053 0.000 0.921 56 L CA -0.737 54.184 54.840 0.135 0.000 0.948 56 L CB 2.061 44.197 42.059 0.129 0.000 1.427 56 L HN 0.835 nan 8.230 nan 0.000 0.432 57 E N 3.744 123.952 120.200 0.014 0.000 3.691 57 E HA -0.301 4.048 4.350 -0.002 0.000 0.274 57 E C 0.682 177.254 176.600 -0.048 0.000 0.807 57 E CA 0.999 57.373 56.400 -0.044 0.000 0.979 57 E CB 0.049 29.734 29.700 -0.026 0.000 0.904 57 E HN 0.753 nan 8.360 nan 0.000 0.568 58 N N 1.896 120.420 118.700 -0.293 0.000 2.908 58 N HA -0.264 4.475 4.740 -0.002 0.000 0.227 58 N C -1.176 174.106 175.510 -0.380 0.000 0.834 58 N CA 2.111 54.896 53.050 -0.442 0.000 1.118 58 N CB -1.157 37.214 38.487 -0.193 0.000 1.008 58 N HN 0.612 nan 8.380 nan 0.000 0.623 59 Y N 1.162 121.293 120.300 -0.282 0.000 2.313 59 Y HA 0.433 4.982 4.550 -0.001 0.000 0.332 59 Y C 1.145 176.998 175.900 -0.077 0.000 1.071 59 Y CA -0.451 57.557 58.100 -0.154 0.000 1.169 59 Y CB 0.946 39.352 38.460 -0.091 0.000 1.192 59 Y HN -0.065 nan 8.280 nan 0.000 0.487 60 R N 4.621 125.179 120.500 0.097 0.000 2.204 60 R HA 0.388 4.727 4.340 -0.002 0.000 0.341 60 R C -1.176 175.146 176.300 0.038 0.000 1.035 60 R CA -0.450 55.728 56.100 0.130 0.000 0.887 60 R CB 0.033 30.368 30.300 0.057 0.000 1.114 60 R HN 0.525 nan 8.270 nan 0.000 0.473 61 I N 3.372 123.891 120.570 -0.086 0.000 2.396 61 I HA 0.273 4.442 4.170 -0.002 0.000 0.292 61 I C 0.035 176.023 176.117 -0.215 0.000 0.999 61 I CA -0.392 60.726 61.300 -0.303 0.000 1.310 61 I CB 1.521 38.952 38.000 -0.948 0.000 1.404 61 I HN 0.511 nan 8.210 nan 0.000 0.496 62 T N 6.380 120.875 114.554 -0.098 0.000 2.985 62 T HA 0.489 4.838 4.350 -0.002 0.000 0.315 62 T C 0.154 174.884 174.700 0.051 0.000 1.001 62 T CA -0.596 61.517 62.100 0.022 0.000 1.016 62 T CB 1.170 70.095 68.868 0.096 0.000 0.993 62 T HN 0.260 nan 8.240 nan 0.000 0.454 63 L N 2.408 123.692 121.223 0.101 0.000 2.476 63 L HA 0.545 4.884 4.340 -0.002 0.000 0.264 63 L C -0.038 176.987 176.870 0.259 0.000 1.224 63 L CA -0.601 54.337 54.840 0.162 0.000 0.821 63 L CB 0.597 42.770 42.059 0.190 0.000 1.101 63 L HN 0.414 nan 8.230 nan 0.000 0.488 64 V N -0.219 119.827 119.914 0.220 0.000 2.658 64 V HA 0.072 4.191 4.120 -0.002 0.000 0.259 64 V C -0.553 175.633 176.094 0.152 0.000 0.933 64 V CA -0.756 61.732 62.300 0.312 0.000 0.871 64 V CB 0.996 33.022 31.823 0.338 0.000 1.062 64 V HN 0.666 nan 8.190 nan 0.000 0.479 65 D N 3.699 124.139 120.400 0.066 0.000 2.367 65 D HA 0.352 4.991 4.640 -0.002 0.000 0.255 65 D C 0.509 176.838 176.300 0.048 0.000 1.300 65 D CA 0.360 54.367 54.000 0.013 0.000 0.959 65 D CB 1.227 42.015 40.800 -0.020 0.000 1.064 65 D HN 0.730 nan 8.370 nan 0.000 0.509 66 A N 5.144 128.048 122.820 0.139 0.000 2.269 66 A HA 0.534 4.853 4.320 -0.002 0.000 0.302 66 A C -2.339 175.324 177.584 0.132 0.000 1.266 66 A CA -1.274 50.874 52.037 0.186 0.000 0.894 66 A CB 0.543 19.751 19.000 0.347 0.000 1.147 66 A HN 0.428 nan 8.150 nan 0.000 0.537 67 P HA 0.399 nan 4.420 nan 0.000 0.276 67 P C 0.303 177.667 177.300 0.107 0.000 1.252 67 P CA -0.085 63.058 63.100 0.072 0.000 0.802 67 P CB 1.012 32.741 31.700 0.048 0.000 1.035 68 G N 0.124 108.972 108.800 0.081 0.000 2.379 68 G HA2 0.608 4.567 3.960 -0.002 0.000 0.327 68 G HA3 0.608 4.567 3.960 -0.002 0.000 0.327 68 G C -1.380 173.568 174.900 0.079 0.000 1.145 68 G CA 0.052 45.207 45.100 0.091 0.000 0.905 68 G HN 0.733 nan 8.290 nan 0.000 0.466 69 H N -0.154 118.883 119.070 -0.055 0.000 2.919 69 H HA 0.425 4.980 4.556 -0.002 0.000 0.270 69 H C 0.926 176.224 175.328 -0.050 0.000 1.412 69 H CA 0.279 56.287 56.048 -0.066 0.000 1.261 69 H CB 0.641 30.381 29.762 -0.037 0.000 1.850 69 H HN 0.707 nan 8.280 nan 0.000 0.478 70 A N 1.174 123.439 122.820 -0.925 0.000 1.917 70 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 70 A C 1.234 178.441 177.584 -0.628 0.000 1.182 70 A CA 2.316 53.945 52.037 -0.680 0.000 0.633 70 A CB -0.573 18.152 19.000 -0.459 0.000 0.819 70 A HN 0.724 nan 8.150 nan 0.000 0.448 71 D N -1.190 118.663 120.400 -0.913 0.000 2.379 71 D HA 0.196 4.835 4.640 -0.002 0.000 0.208 71 D C 1.149 177.400 176.300 -0.081 0.000 1.065 71 D CA -0.016 53.817 54.000 -0.278 0.000 0.848 71 D CB 0.153 40.926 40.800 -0.046 0.000 0.949 71 D HN 0.347 nan 8.370 nan 0.000 0.509 72 L N 0.742 121.942 121.223 -0.037 0.000 2.650 72 L HA 0.141 4.481 4.340 -0.002 0.000 0.235 72 L C 1.554 178.436 176.870 0.019 0.000 1.149 72 L CA 0.110 54.993 54.840 0.071 0.000 0.887 72 L CB -0.079 42.071 42.059 0.151 0.000 1.021 72 L HN 0.140 nan 8.230 nan 0.000 0.441 73 I N -0.494 120.045 120.570 -0.052 0.000 2.286 73 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 73 I C 2.476 178.582 176.117 -0.018 0.000 1.115 73 I CA 1.092 62.358 61.300 -0.057 0.000 1.392 73 I CB -0.251 37.681 38.000 -0.113 0.000 1.065 73 I HN 0.311 nan 8.210 nan 0.000 0.418 74 R N 0.865 121.357 120.500 -0.013 0.000 2.127 74 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 74 R C 2.341 178.663 176.300 0.036 0.000 1.134 74 R CA 1.315 57.421 56.100 0.011 0.000 0.975 74 R CB -0.440 29.868 30.300 0.014 0.000 0.865 74 R HN 0.385 nan 8.270 nan 0.000 0.447 75 A N 1.309 124.159 122.820 0.049 0.000 1.821 75 A HA -0.156 4.163 4.320 -0.002 0.000 0.215 75 A C 2.402 180.038 177.584 0.085 0.000 1.216 75 A CA 1.839 53.922 52.037 0.077 0.000 0.615 75 A CB -1.160 17.894 19.000 0.090 0.000 0.862 75 A HN 0.142 nan 8.150 nan 0.000 0.450 76 V N 0.059 120.028 119.914 0.092 0.000 2.226 76 V HA -0.350 3.769 4.120 -0.002 0.000 0.254 76 V C 2.462 178.570 176.094 0.025 0.000 1.065 76 V CA 3.023 65.366 62.300 0.072 0.000 1.039 76 V CB -2.431 29.459 31.823 0.111 0.000 0.653 76 V HN 0.952 nan 8.190 nan 0.000 0.450 77 V N -0.415 119.515 119.914 0.026 0.000 2.511 77 V HA -0.287 3.832 4.120 -0.002 0.000 0.257 77 V C 2.347 178.454 176.094 0.021 0.000 1.088 77 V CA 2.560 64.883 62.300 0.038 0.000 1.098 77 V CB -1.711 30.137 31.823 0.042 0.000 0.674 77 V HN 0.610 nan 8.190 nan 0.000 0.470 78 S N 1.651 117.374 115.700 0.037 0.000 2.343 78 S HA -0.018 4.451 4.470 -0.002 0.000 0.219 78 S C 2.206 176.825 174.600 0.030 0.000 1.033 78 S CA 1.544 59.771 58.200 0.045 0.000 1.014 78 S CB -0.920 62.333 63.200 0.088 0.000 0.915 78 S HN 1.048 nan 8.310 nan 0.000 0.435 79 A N 1.225 124.086 122.820 0.068 0.000 2.285 79 A HA 0.129 4.448 4.320 -0.002 0.000 0.214 79 A C 1.836 179.405 177.584 -0.026 0.000 1.188 79 A CA 1.205 53.293 52.037 0.086 0.000 0.707 79 A CB -0.819 18.294 19.000 0.188 0.000 0.771 79 A HN 0.510 nan 8.150 nan 0.000 0.488 80 A N -0.507 122.243 122.820 -0.116 0.000 2.261 80 A HA 0.114 4.434 4.320 -0.002 0.000 0.208 80 A C 0.259 177.565 177.584 -0.463 0.000 1.223 80 A CA 0.305 52.127 52.037 -0.359 0.000 0.833 80 A CB -0.172 18.604 19.000 -0.372 0.000 0.830 80 A HN 0.331 nan 8.150 nan 0.000 0.483 81 D N 0.885 121.150 120.400 -0.226 0.000 2.943 81 D HA 0.332 4.971 4.640 -0.002 0.000 0.249 81 D C -0.053 176.163 176.300 -0.140 0.000 1.231 81 D CA -0.144 53.744 54.000 -0.186 0.000 0.979 81 D CB -0.373 40.372 40.800 -0.092 0.000 1.053 81 D HN 0.414 nan 8.370 nan 0.000 0.504 82 I N 0.847 121.305 120.570 -0.187 0.000 7.369 82 I HA -0.314 3.855 4.170 -0.002 0.000 0.126 82 I C -0.284 175.810 176.117 -0.038 0.000 1.710 82 I CA 0.412 61.653 61.300 -0.100 0.000 2.273 82 I CB -1.234 36.721 38.000 -0.075 0.000 3.400 82 I HN 0.257 nan 8.210 nan 0.000 0.235 83 I N 4.729 125.298 120.570 -0.003 0.000 2.304 83 I HA 0.160 4.329 4.170 -0.002 0.000 0.291 83 I C 1.222 177.373 176.117 0.056 0.000 1.018 83 I CA -0.453 60.872 61.300 0.042 0.000 1.260 83 I CB 1.179 39.239 38.000 0.101 0.000 1.390 83 I HN 0.338 nan 8.210 nan 0.000 0.475 84 D N 4.290 124.716 120.400 0.043 0.000 2.218 84 D HA -0.194 4.445 4.640 -0.002 0.000 0.194 84 D C 0.180 176.520 176.300 0.066 0.000 1.007 84 D CA 1.697 55.727 54.000 0.049 0.000 0.879 84 D CB 0.021 40.849 40.800 0.046 0.000 0.918 84 D HN 0.293 nan 8.370 nan 0.000 0.449 85 L N -2.189 119.081 121.223 0.080 0.000 2.801 85 L HA 0.686 5.025 4.340 -0.002 0.000 0.264 85 L C -2.052 174.884 176.870 0.108 0.000 1.086 85 L CA -0.863 54.028 54.840 0.084 0.000 0.920 85 L CB 1.855 43.951 42.059 0.062 0.000 1.529 85 L HN -0.103 nan 8.230 nan 0.000 0.399 86 A N 1.800 124.680 122.820 0.100 0.000 2.573 86 A HA 0.659 4.978 4.320 -0.002 0.000 0.299 86 A C -2.074 175.534 177.584 0.040 0.000 1.060 86 A CA -0.381 51.707 52.037 0.084 0.000 0.736 86 A CB 0.820 20.039 19.000 0.365 0.000 1.280 86 A HN 1.092 nan 8.150 nan 0.000 0.401 87 L N 0.241 121.410 121.223 -0.091 0.000 2.346 87 L HA 0.928 5.267 4.340 -0.002 0.000 0.276 87 L C -0.907 175.903 176.870 -0.100 0.000 1.006 87 L CA -0.854 53.954 54.840 -0.053 0.000 0.817 87 L CB 1.501 43.529 42.059 -0.052 0.000 1.272 87 L HN 0.515 nan 8.230 nan 0.000 0.421 88 I N 2.946 123.522 120.570 0.010 0.000 2.339 88 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 88 I C 0.280 176.413 176.117 0.026 0.000 0.994 88 I CA -0.802 60.527 61.300 0.048 0.000 1.191 88 I CB 1.776 39.848 38.000 0.121 0.000 1.343 88 I HN 0.382 nan 8.210 nan 0.000 0.458 89 V N 6.649 126.570 119.914 0.012 0.000 3.051 89 V HA 0.343 4.462 4.120 -0.002 0.000 0.306 89 V C 0.071 176.223 176.094 0.097 0.000 1.083 89 V CA -0.239 62.091 62.300 0.050 0.000 1.104 89 V CB 1.752 33.611 31.823 0.060 0.000 1.027 89 V HN 0.563 nan 8.190 nan 0.000 0.483 90 V N 3.137 123.164 119.914 0.189 0.000 2.874 90 V HA 0.206 4.325 4.120 -0.002 0.000 0.269 90 V C -0.976 175.276 176.094 0.263 0.000 1.359 90 V CA -0.818 61.669 62.300 0.312 0.000 0.927 90 V CB 1.642 33.550 31.823 0.143 0.000 1.101 90 V HN 1.036 nan 8.190 nan 0.000 0.469 91 D N 5.204 125.759 120.400 0.258 0.000 2.487 91 D HA 0.325 4.964 4.640 -0.002 0.000 0.243 91 D C 1.215 177.503 176.300 -0.021 0.000 1.154 91 D CA 1.008 54.960 54.000 -0.080 0.000 0.876 91 D CB 2.072 42.599 40.800 -0.454 0.000 1.161 91 D HN 0.796 nan 8.370 nan 0.000 0.478 92 A N 5.556 128.366 122.820 -0.017 0.000 1.865 92 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 92 A C 2.078 179.646 177.584 -0.027 0.000 1.191 92 A CA 1.819 53.850 52.037 -0.010 0.000 0.623 92 A CB -0.464 18.524 19.000 -0.020 0.000 0.826 92 A HN 0.736 nan 8.150 nan 0.000 0.444 93 K N -0.723 119.646 120.400 -0.053 0.000 2.001 93 K HA -0.208 4.111 4.320 -0.002 0.000 0.223 93 K C 1.661 178.235 176.600 -0.043 0.000 1.055 93 K CA 1.934 58.190 56.287 -0.053 0.000 0.965 93 K CB -0.159 32.300 32.500 -0.068 0.000 0.730 93 K HN 0.407 nan 8.250 nan 0.000 0.449 94 E N -0.008 120.155 120.200 -0.063 0.000 2.502 94 E HA 0.064 4.413 4.350 -0.002 0.000 0.194 94 E C 0.912 177.520 176.600 0.014 0.000 1.062 94 E CA 0.635 57.013 56.400 -0.036 0.000 0.867 94 E CB 0.042 29.704 29.700 -0.062 0.000 0.888 94 E HN 0.532 nan 8.360 nan 0.000 0.510 95 G N 2.845 111.664 108.800 0.031 0.000 2.740 95 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.250 95 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.250 95 G C -2.298 172.688 174.900 0.143 0.000 1.358 95 G CA -0.306 44.836 45.100 0.071 0.000 0.897 95 G HN 0.092 nan 8.290 nan 0.000 0.567 96 P HA 0.262 nan 4.420 nan 0.000 0.269 96 P C -0.420 176.881 177.300 0.002 0.000 1.211 96 P CA 0.639 63.764 63.100 0.042 0.000 0.781 96 P CB 0.527 32.239 31.700 0.020 0.000 0.877 97 K N -0.094 120.254 120.400 -0.087 0.000 2.542 97 K HA 0.209 4.528 4.320 -0.002 0.000 0.259 97 K C 1.246 177.824 176.600 -0.037 0.000 0.932 97 K CA -0.377 55.846 56.287 -0.108 0.000 0.820 97 K CB 1.396 33.735 32.500 -0.269 0.000 1.345 97 K HN 0.558 nan 8.250 nan 0.000 0.432 98 T N -1.012 113.546 114.554 0.007 0.000 2.711 98 T HA -0.454 3.895 4.350 -0.002 0.000 0.189 98 T C 1.449 176.181 174.700 0.054 0.000 1.551 98 T CA 2.462 64.593 62.100 0.051 0.000 0.989 98 T CB -0.923 68.005 68.868 0.100 0.000 0.835 98 T HN 0.752 nan 8.240 nan 0.000 0.499 99 Q N 0.708 120.603 119.800 0.158 0.000 2.046 99 Q HA -0.074 4.265 4.340 -0.002 0.000 0.200 99 Q C 2.850 178.910 176.000 0.101 0.000 0.975 99 Q CA 1.876 57.709 55.803 0.050 0.000 0.836 99 Q CB -0.723 28.142 28.738 0.212 0.000 0.896 99 Q HN 0.797 nan 8.270 nan 0.000 0.428 100 T N 0.890 115.571 114.554 0.212 0.000 2.522 100 T HA -0.315 4.034 4.350 -0.002 0.000 0.253 100 T C 1.765 176.546 174.700 0.136 0.000 1.218 100 T CA 1.939 64.147 62.100 0.179 0.000 1.155 100 T CB -1.143 67.735 68.868 0.016 0.000 0.855 100 T HN 0.647 nan 8.240 nan 0.000 0.435 101 G N 1.430 110.252 108.800 0.036 0.000 2.491 101 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 101 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 101 G C 1.323 176.188 174.900 -0.058 0.000 1.180 101 G CA 1.234 46.328 45.100 -0.010 0.000 0.774 101 G HN 0.617 nan 8.290 nan 0.000 0.562 102 E N 0.323 120.450 120.200 -0.122 0.000 2.081 102 E HA -0.305 4.044 4.350 -0.002 0.000 0.235 102 E C 2.092 178.569 176.600 -0.206 0.000 1.043 102 E CA 1.709 57.977 56.400 -0.221 0.000 0.924 102 E CB -0.807 28.655 29.700 -0.397 0.000 0.821 102 E HN 0.581 nan 8.360 nan 0.000 0.517 103 H N 0.239 119.256 119.070 -0.088 0.000 2.260 103 H HA -0.254 4.301 4.556 -0.002 0.000 0.288 103 H C 2.316 177.557 175.328 -0.146 0.000 1.094 103 H CA 2.120 58.078 56.048 -0.149 0.000 1.197 103 H CB -0.810 28.884 29.762 -0.114 0.000 1.346 103 H HN 0.196 nan 8.280 nan 0.000 0.486 104 M N 0.911 120.547 119.600 0.060 0.000 2.706 104 M HA -0.225 4.254 4.480 -0.002 0.000 0.266 104 M C 2.586 178.797 176.300 -0.149 0.000 1.060 104 M CA 1.599 56.888 55.300 -0.018 0.000 1.070 104 M CB -1.026 31.568 32.600 -0.009 0.000 1.241 104 M HN 0.227 nan 8.290 nan 0.000 0.488 105 L N -0.571 120.530 121.223 -0.203 0.000 1.987 105 L HA -0.359 3.980 4.340 -0.002 0.000 0.230 105 L C 2.247 178.733 176.870 -0.639 0.000 1.089 105 L CA 2.269 56.840 54.840 -0.448 0.000 0.802 105 L CB -0.902 41.025 42.059 -0.221 0.000 0.905 105 L HN 0.520 nan 8.230 nan 0.000 0.441 106 I N -0.698 119.689 120.570 -0.304 0.000 3.257 106 I HA -0.483 3.686 4.170 -0.002 0.000 0.163 106 I C 2.378 178.365 176.117 -0.217 0.000 0.844 106 I CA 1.911 63.088 61.300 -0.205 0.000 1.171 106 I CB -0.859 37.102 38.000 -0.064 0.000 0.913 106 I HN 0.254 nan 8.210 nan 0.000 0.352 107 L N 0.153 121.334 121.223 -0.069 0.000 2.201 107 L HA -0.391 3.948 4.340 -0.002 0.000 0.233 107 L C 2.298 179.135 176.870 -0.054 0.000 1.115 107 L CA 2.242 57.087 54.840 0.007 0.000 0.840 107 L CB -0.994 41.069 42.059 0.007 0.000 0.924 107 L HN 0.528 nan 8.230 nan 0.000 0.450 108 D N -1.339 118.944 120.400 -0.196 0.000 2.104 108 D HA -0.218 4.421 4.640 -0.002 0.000 0.194 108 D C 2.113 178.232 176.300 -0.301 0.000 0.994 108 D CA 1.529 55.394 54.000 -0.224 0.000 0.830 108 D CB -0.017 40.617 40.800 -0.277 0.000 0.959 108 D HN 0.388 nan 8.370 nan 0.000 0.452 109 H N -1.022 117.787 119.070 -0.434 0.000 2.422 109 H HA -0.085 4.470 4.556 -0.002 0.000 0.298 109 H C 1.416 176.228 175.328 -0.859 0.000 1.098 109 H CA 0.766 56.248 56.048 -0.943 0.000 1.315 109 H CB -0.586 28.431 29.762 -1.241 0.000 1.382 109 H HN 0.364 nan 8.280 nan 0.000 0.523 110 F N 0.660 120.491 119.950 -0.198 0.000 2.692 110 F HA 0.061 4.587 4.527 -0.002 0.000 0.303 110 F C 1.027 176.796 175.800 -0.052 0.000 1.114 110 F CA -0.331 57.606 58.000 -0.106 0.000 1.361 110 F CB 0.048 39.001 39.000 -0.078 0.000 1.063 110 F HN 0.091 nan 8.300 nan 0.000 0.550 111 N N 2.149 120.898 118.700 0.082 0.000 2.686 111 N HA -0.215 4.524 4.740 -0.002 0.000 0.261 111 N C -0.999 174.567 175.510 0.093 0.000 1.001 111 N CA 0.187 53.282 53.050 0.075 0.000 0.764 111 N CB -0.746 37.791 38.487 0.083 0.000 0.898 111 N HN 0.035 nan 8.380 nan 0.000 0.544 112 I N 2.921 123.549 120.570 0.097 0.000 2.359 112 I HA 0.340 4.509 4.170 -0.002 0.000 0.284 112 I C -1.775 174.395 176.117 0.088 0.000 1.018 112 I CA -2.380 58.981 61.300 0.101 0.000 1.173 112 I CB 1.030 39.106 38.000 0.127 0.000 1.326 112 I HN 0.126 nan 8.210 nan 0.000 0.462 113 P HA 0.141 nan 4.420 nan 0.000 0.264 113 P C -0.496 176.851 177.300 0.079 0.000 1.183 113 P CA 0.113 63.252 63.100 0.065 0.000 0.763 113 P CB 0.843 32.575 31.700 0.054 0.000 0.807 114 I N 0.155 120.767 120.570 0.069 0.000 3.436 114 I HA 0.647 4.816 4.170 -0.002 0.000 0.300 114 I C -0.261 175.887 176.117 0.051 0.000 1.131 114 I CA -1.256 60.091 61.300 0.078 0.000 1.001 114 I CB 1.422 39.481 38.000 0.098 0.000 1.305 114 I HN 0.151 nan 8.210 nan 0.000 0.494 115 I N 2.141 122.739 120.570 0.047 0.000 2.603 115 I HA 0.232 4.401 4.170 -0.002 0.000 0.276 115 I C -0.912 175.222 176.117 0.028 0.000 1.133 115 I CA -0.677 60.640 61.300 0.028 0.000 1.070 115 I CB 1.661 39.670 38.000 0.015 0.000 1.215 115 I HN 0.329 nan 8.210 nan 0.000 0.487 116 V N 6.274 126.207 119.914 0.031 0.000 2.617 116 V HA 0.052 4.171 4.120 -0.002 0.000 0.304 116 V C 0.218 176.329 176.094 0.029 0.000 1.040 116 V CA 0.345 62.665 62.300 0.034 0.000 1.149 116 V CB 1.319 33.162 31.823 0.033 0.000 0.914 116 V HN 0.381 nan 8.190 nan 0.000 0.487 117 V N 6.569 126.502 119.914 0.031 0.000 2.525 117 V HA 0.409 4.528 4.120 -0.002 0.000 0.299 117 V C -0.258 175.864 176.094 0.046 0.000 1.034 117 V CA -0.631 61.687 62.300 0.031 0.000 0.863 117 V CB 1.989 33.821 31.823 0.015 0.000 0.999 117 V HN 0.591 nan 8.190 nan 0.000 0.423 118 I N 4.994 125.595 120.570 0.051 0.000 2.312 118 I HA 0.314 4.483 4.170 -0.002 0.000 0.291 118 I C 0.834 176.983 176.117 0.052 0.000 1.031 118 I CA 0.348 61.681 61.300 0.056 0.000 1.293 118 I CB 1.447 39.478 38.000 0.053 0.000 1.403 118 I HN 0.677 nan 8.210 nan 0.000 0.484 119 T N 4.136 118.720 114.554 0.050 0.000 2.927 119 T HA 0.388 4.737 4.350 -0.002 0.000 0.281 119 T C 0.550 175.253 174.700 0.005 0.000 0.998 119 T CA -0.897 61.223 62.100 0.033 0.000 1.019 119 T CB 1.139 70.031 68.868 0.040 0.000 1.061 119 T HN 0.533 nan 8.240 nan 0.000 0.518 120 K N -0.176 120.222 120.400 -0.004 0.000 3.088 120 K HA -0.209 4.110 4.320 -0.002 0.000 0.273 120 K C 1.494 178.065 176.600 -0.047 0.000 1.111 120 K CA 0.589 56.859 56.287 -0.028 0.000 0.803 120 K CB -2.158 30.315 32.500 -0.045 0.000 1.226 120 K HN 0.590 nan 8.250 nan 0.000 0.485 121 S N 1.224 116.902 115.700 -0.036 0.000 2.448 121 S HA -0.263 4.206 4.470 -0.002 0.000 0.247 121 S C 1.611 176.104 174.600 -0.178 0.000 1.033 121 S CA 1.913 60.058 58.200 -0.093 0.000 1.003 121 S CB -0.323 62.840 63.200 -0.063 0.000 0.786 121 S HN 0.605 nan 8.310 nan 0.000 0.495 122 D N 1.592 121.911 120.400 -0.135 0.000 2.084 122 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 122 D C 0.742 176.973 176.300 -0.114 0.000 0.985 122 D CA 0.882 54.798 54.000 -0.141 0.000 0.826 122 D CB -0.947 39.802 40.800 -0.085 0.000 0.978 122 D HN 0.388 nan 8.370 nan 0.000 0.456 123 N N 0.361 119.010 118.700 -0.084 0.000 2.509 123 N HA 0.347 5.086 4.740 -0.002 0.000 0.239 123 N C -0.271 175.195 175.510 -0.072 0.000 1.215 123 N CA -0.322 52.685 53.050 -0.071 0.000 0.882 123 N CB 0.351 38.803 38.487 -0.058 0.000 1.189 123 N HN 0.293 nan 8.380 nan 0.000 0.490 124 A N -0.752 122.016 122.820 -0.088 0.000 2.443 124 A HA 0.900 5.219 4.320 -0.002 0.000 0.278 124 A C -0.132 177.402 177.584 -0.084 0.000 1.252 124 A CA -0.685 51.305 52.037 -0.079 0.000 0.816 124 A CB 0.997 19.951 19.000 -0.077 0.000 1.369 124 A HN 0.177 nan 8.150 nan 0.000 0.446 125 G N -1.634 107.125 108.800 -0.069 0.000 2.524 125 G HA2 0.477 4.436 3.960 -0.002 0.000 0.310 125 G HA3 0.477 4.436 3.960 -0.002 0.000 0.310 125 G C 0.423 175.288 174.900 -0.059 0.000 1.279 125 G CA 0.488 45.550 45.100 -0.063 0.000 0.974 125 G HN 0.587 nan 8.290 nan 0.000 0.484 126 T N 1.062 115.582 114.554 -0.057 0.000 2.624 126 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 126 T C 2.255 176.941 174.700 -0.023 0.000 1.041 126 T CA 2.018 64.094 62.100 -0.040 0.000 1.159 126 T CB -0.141 68.710 68.868 -0.028 0.000 0.863 126 T HN 0.622 nan 8.240 nan 0.000 0.434 127 E N 1.387 121.574 120.200 -0.021 0.000 2.026 127 E HA -0.221 4.128 4.350 -0.002 0.000 0.206 127 E C 2.137 178.729 176.600 -0.014 0.000 1.028 127 E CA 1.562 57.953 56.400 -0.014 0.000 0.845 127 E CB -0.631 29.061 29.700 -0.015 0.000 0.772 127 E HN 0.642 nan 8.360 nan 0.000 0.462 128 E N 0.713 120.901 120.200 -0.020 0.000 2.045 128 E HA -0.224 4.125 4.350 -0.002 0.000 0.212 128 E C 2.342 178.933 176.600 -0.015 0.000 1.039 128 E CA 1.640 58.029 56.400 -0.019 0.000 0.860 128 E CB -0.407 29.275 29.700 -0.029 0.000 0.776 128 E HN 0.186 nan 8.360 nan 0.000 0.467 129 I N 0.994 121.551 120.570 -0.022 0.000 2.077 129 I HA -0.429 3.740 4.170 -0.002 0.000 0.231 129 I C 2.434 178.554 176.117 0.004 0.000 1.011 129 I CA 1.760 63.053 61.300 -0.011 0.000 1.304 129 I CB -0.421 37.566 38.000 -0.021 0.000 1.019 129 I HN 0.084 nan 8.210 nan 0.000 0.388 130 K N -0.034 120.370 120.400 0.007 0.000 2.066 130 K HA -0.327 3.992 4.320 -0.002 0.000 0.221 130 K C 2.300 178.906 176.600 0.010 0.000 1.056 130 K CA 2.102 58.397 56.287 0.012 0.000 0.950 130 K CB -0.370 32.136 32.500 0.010 0.000 0.726 130 K HN 0.227 nan 8.250 nan 0.000 0.456 131 R N 0.773 121.275 120.500 0.004 0.000 2.122 131 R HA -0.168 4.171 4.340 -0.002 0.000 0.236 131 R C 2.121 178.425 176.300 0.008 0.000 1.129 131 R CA 2.581 58.684 56.100 0.004 0.000 0.925 131 R CB -1.109 29.191 30.300 -0.000 0.000 0.850 131 R HN 0.273 nan 8.270 nan 0.000 0.431 132 T N 1.304 115.863 114.554 0.008 0.000 2.665 132 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 132 T C 1.711 176.423 174.700 0.020 0.000 1.035 132 T CA 1.858 63.967 62.100 0.015 0.000 1.151 132 T CB -0.311 68.567 68.868 0.017 0.000 0.862 132 T HN 0.480 nan 8.240 nan 0.000 0.438 133 E N 0.523 120.735 120.200 0.020 0.000 2.045 133 E HA -0.225 4.124 4.350 -0.002 0.000 0.212 133 E C 2.270 178.881 176.600 0.019 0.000 1.039 133 E CA 1.613 58.027 56.400 0.023 0.000 0.860 133 E CB -0.160 29.555 29.700 0.025 0.000 0.776 133 E HN 0.264 nan 8.360 nan 0.000 0.467 134 M N 0.177 119.786 119.600 0.015 0.000 2.116 134 M HA -0.241 4.238 4.480 -0.002 0.000 0.255 134 M C 2.347 178.654 176.300 0.011 0.000 1.075 134 M CA 1.464 56.771 55.300 0.012 0.000 1.087 134 M CB -1.096 31.510 32.600 0.009 0.000 1.340 134 M HN 0.285 nan 8.290 nan 0.000 0.402 135 I N 0.082 120.659 120.570 0.012 0.000 2.036 135 I HA -0.353 3.816 4.170 -0.002 0.000 0.231 135 I C 2.516 178.641 176.117 0.013 0.000 1.044 135 I CA 1.233 62.541 61.300 0.012 0.000 1.315 135 I CB -0.555 37.454 38.000 0.015 0.000 1.051 135 I HN 0.219 nan 8.210 nan 0.000 0.391 136 M N 0.527 120.138 119.600 0.017 0.000 2.128 136 M HA -0.299 4.180 4.480 -0.002 0.000 0.253 136 M C 2.183 178.490 176.300 0.012 0.000 1.079 136 M CA 1.833 57.144 55.300 0.017 0.000 1.082 136 M CB -1.610 31.004 32.600 0.024 0.000 1.335 136 M HN 0.154 nan 8.290 nan 0.000 0.401 137 K N 0.453 120.860 120.400 0.012 0.000 2.077 137 K HA -0.157 4.162 4.320 -0.002 0.000 0.213 137 K C 2.259 178.861 176.600 0.004 0.000 1.051 137 K CA 2.184 58.476 56.287 0.009 0.000 0.929 137 K CB -0.764 31.742 32.500 0.009 0.000 0.715 137 K HN 0.359 nan 8.250 nan 0.000 0.451 138 S N -0.400 115.302 115.700 0.004 0.000 2.361 138 S HA -0.117 4.352 4.470 -0.002 0.000 0.214 138 S C 1.848 176.445 174.600 -0.005 0.000 1.034 138 S CA 1.484 59.684 58.200 -0.000 0.000 1.025 138 S CB -0.460 62.741 63.200 0.002 0.000 0.996 138 S HN 0.283 nan 8.310 nan 0.000 0.422 139 I N 2.545 123.114 120.570 -0.002 0.000 2.253 139 I HA -0.290 3.879 4.170 -0.002 0.000 0.234 139 I C 2.461 178.569 176.117 -0.015 0.000 0.978 139 I CA 1.772 63.068 61.300 -0.007 0.000 1.271 139 I CB -2.056 35.944 38.000 -0.000 0.000 0.978 139 I HN 0.401 nan 8.210 nan 0.000 0.394 140 L N -0.145 121.074 121.223 -0.008 0.000 2.089 140 L HA -0.262 4.077 4.340 -0.002 0.000 0.213 140 L C 2.623 179.481 176.870 -0.021 0.000 1.079 140 L CA 1.383 56.217 54.840 -0.011 0.000 0.758 140 L CB -0.723 41.336 42.059 0.001 0.000 0.891 140 L HN 0.411 nan 8.230 nan 0.000 0.433 141 Q N -0.427 119.361 119.800 -0.020 0.000 2.368 141 Q HA -0.132 4.207 4.340 -0.002 0.000 0.210 141 Q C 2.282 178.252 176.000 -0.050 0.000 0.982 141 Q CA 1.302 57.089 55.803 -0.026 0.000 0.884 141 Q CB -0.038 28.689 28.738 -0.017 0.000 0.933 141 Q HN 0.547 nan 8.270 nan 0.000 0.460 142 S N -0.069 115.595 115.700 -0.060 0.000 2.341 142 S HA -0.039 4.430 4.470 -0.002 0.000 0.216 142 S C 1.180 175.668 174.600 -0.187 0.000 1.034 142 S CA 0.782 58.922 58.200 -0.099 0.000 0.964 142 S CB -0.467 62.693 63.200 -0.067 0.000 0.882 142 S HN 0.648 nan 8.310 nan 0.000 0.469 143 T N 1.607 116.084 114.554 -0.128 0.000 2.701 143 T HA -0.114 4.235 4.350 -0.002 0.000 0.354 143 T C -0.017 174.594 174.700 -0.148 0.000 1.085 143 T CA 0.463 62.505 62.100 -0.097 0.000 1.094 143 T CB -0.100 68.751 68.868 -0.029 0.000 1.010 143 T HN 0.420 nan 8.240 nan 0.000 0.548 144 H N 1.063 120.118 119.070 -0.025 0.000 2.550 144 H HA 0.438 4.993 4.556 -0.002 0.000 0.304 144 H C 0.818 176.146 175.328 0.001 0.000 1.086 144 H CA -0.740 55.309 56.048 0.001 0.000 1.089 144 H CB -0.303 29.472 29.762 0.022 0.000 1.528 144 H HN 0.553 nan 8.280 nan 0.000 0.539 145 N N -0.846 117.906 118.700 0.087 0.000 2.323 145 N HA -0.011 4.728 4.740 -0.002 0.000 0.318 145 N C 1.066 176.595 175.510 0.032 0.000 0.772 145 N CA 0.138 53.222 53.050 0.058 0.000 0.619 145 N CB 0.474 38.992 38.487 0.052 0.000 2.293 145 N HN 0.153 nan 8.380 nan 0.000 1.086 146 L N 1.944 123.179 121.223 0.020 0.000 2.552 146 L HA 0.135 4.474 4.340 -0.002 0.000 0.227 146 L C 1.936 178.812 176.870 0.009 0.000 1.146 146 L CA 0.545 55.394 54.840 0.015 0.000 0.858 146 L CB -0.283 41.782 42.059 0.010 0.000 0.969 146 L HN 0.030 nan 8.230 nan 0.000 0.451 147 K N 0.789 121.190 120.400 0.002 0.000 2.034 147 K HA -0.228 4.091 4.320 -0.002 0.000 0.214 147 K C 1.146 177.749 176.600 0.005 0.000 1.051 147 K CA 1.832 58.118 56.287 -0.002 0.000 0.931 147 K CB -0.329 32.167 32.500 -0.007 0.000 0.715 147 K HN 0.135 nan 8.250 nan 0.000 0.446 148 N N 1.282 119.988 118.700 0.009 0.000 2.683 148 N HA -0.031 4.708 4.740 -0.002 0.000 0.256 148 N C -0.533 174.984 175.510 0.013 0.000 1.270 148 N CA -0.146 52.910 53.050 0.011 0.000 0.954 148 N CB 0.050 38.545 38.487 0.013 0.000 1.289 148 N HN 0.225 nan 8.380 nan 0.000 0.508 149 S N -2.027 113.680 115.700 0.013 0.000 2.607 149 S HA 0.563 5.032 4.470 -0.002 0.000 0.272 149 S C 0.218 174.826 174.600 0.013 0.000 1.166 149 S CA -0.702 57.507 58.200 0.016 0.000 1.021 149 S CB 1.171 64.383 63.200 0.019 0.000 1.113 149 S HN 0.006 nan 8.310 nan 0.000 0.531 150 S N -0.317 115.391 115.700 0.013 0.000 2.568 150 S HA 0.702 5.171 4.470 -0.002 0.000 0.293 150 S C -0.846 173.762 174.600 0.013 0.000 1.089 150 S CA -0.754 57.452 58.200 0.010 0.000 0.945 150 S CB 0.861 64.064 63.200 0.004 0.000 1.077 150 S HN 0.627 nan 8.310 nan 0.000 0.485 151 I N 2.975 123.552 120.570 0.013 0.000 2.785 151 I HA 0.683 4.852 4.170 -0.002 0.000 0.302 151 I C -0.918 175.210 176.117 0.018 0.000 1.069 151 I CA -1.051 60.260 61.300 0.018 0.000 1.045 151 I CB 1.913 39.926 38.000 0.021 0.000 1.236 151 I HN 0.654 nan 8.210 nan 0.000 0.429 152 I N 2.370 122.955 120.570 0.025 0.000 2.746 152 I HA 0.502 4.671 4.170 -0.002 0.000 0.290 152 I C -3.241 172.906 176.117 0.049 0.000 1.600 152 I CA -1.585 59.733 61.300 0.031 0.000 1.019 152 I CB 2.586 40.592 38.000 0.009 0.000 1.426 152 I HN 0.197 nan 8.210 nan 0.000 0.460 153 P HA 0.685 nan 4.420 nan 0.000 0.289 153 P C -1.424 175.980 177.300 0.174 0.000 1.293 153 P CA -0.472 62.699 63.100 0.119 0.000 0.897 153 P CB 2.688 34.474 31.700 0.144 0.000 1.166 154 I N -2.595 118.080 120.570 0.175 0.000 2.947 154 I HA 0.372 4.541 4.170 -0.002 0.000 0.301 154 I C -1.700 174.517 176.117 0.167 0.000 1.453 154 I CA -0.909 60.522 61.300 0.218 0.000 0.984 154 I CB 1.326 39.375 38.000 0.082 0.000 1.333 154 I HN 0.267 nan 8.210 nan 0.000 0.475 155 S N 3.038 118.854 115.700 0.194 0.000 2.567 155 S HA 0.668 5.137 4.470 -0.002 0.000 0.262 155 S C 1.244 175.875 174.600 0.052 0.000 1.237 155 S CA 0.192 58.447 58.200 0.093 0.000 1.093 155 S CB 0.071 63.321 63.200 0.085 0.000 1.095 155 S HN 1.068 nan 8.310 nan 0.000 0.489 156 A N 4.812 127.647 122.820 0.024 0.000 1.894 156 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 156 A C 2.039 179.624 177.584 0.001 0.000 1.237 156 A CA 2.160 54.198 52.037 0.002 0.000 0.660 156 A CB -0.688 18.308 19.000 -0.007 0.000 0.835 156 A HN 0.745 nan 8.150 nan 0.000 0.461 157 K N -1.897 118.503 120.400 0.000 0.000 2.362 157 K HA -0.088 4.231 4.320 -0.002 0.000 0.200 157 K C 1.469 178.072 176.600 0.005 0.000 1.046 157 K CA 1.613 57.898 56.287 -0.003 0.000 0.952 157 K CB -0.079 32.415 32.500 -0.011 0.000 0.753 157 K HN 0.555 nan 8.250 nan 0.000 0.466 158 T N -2.012 112.556 114.554 0.024 0.000 3.085 158 T HA 0.170 4.519 4.350 -0.002 0.000 0.241 158 T C 0.890 175.623 174.700 0.054 0.000 0.988 158 T CA 0.678 62.803 62.100 0.042 0.000 1.117 158 T CB 0.747 69.654 68.868 0.064 0.000 0.978 158 T HN 0.401 nan 8.240 nan 0.000 0.454 159 G N 1.171 110.013 108.800 0.070 0.000 2.211 159 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.201 159 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.201 159 G C 0.128 175.072 174.900 0.073 0.000 0.997 159 G CA -0.310 44.816 45.100 0.043 0.000 0.652 159 G HN 0.482 nan 8.290 nan 0.000 0.500 160 F N 2.298 122.232 119.950 -0.028 0.000 2.604 160 F HA 0.311 4.837 4.527 -0.002 0.000 0.390 160 F C 1.756 177.540 175.800 -0.026 0.000 1.053 160 F CA 2.622 60.607 58.000 -0.024 0.000 1.256 160 F CB 0.387 39.374 39.000 -0.021 0.000 0.996 160 F HN 1.315 nan 8.300 nan 0.000 0.564 161 G N 3.506 111.933 108.800 -0.622 0.000 4.754 161 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.222 161 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.222 161 G C 1.070 175.853 174.900 -0.194 0.000 1.377 161 G CA 0.505 45.351 45.100 -0.423 0.000 0.942 161 G HN 1.189 nan 8.290 nan 0.000 0.671 162 V N 1.235 121.090 119.914 -0.100 0.000 2.480 162 V HA -0.479 3.640 4.120 -0.002 0.000 0.194 162 V C 2.396 178.433 176.094 -0.094 0.000 0.921 162 V CA 3.687 65.939 62.300 -0.079 0.000 1.233 162 V CB -1.335 30.447 31.823 -0.068 0.000 0.989 162 V HN 0.773 nan 8.190 nan 0.000 0.489 163 D N -0.976 119.366 120.400 -0.096 0.000 2.370 163 D HA -0.302 4.337 4.640 -0.002 0.000 0.190 163 D C 1.948 178.198 176.300 -0.083 0.000 1.019 163 D CA 2.371 56.319 54.000 -0.086 0.000 0.869 163 D CB -0.302 40.448 40.800 -0.083 0.000 0.944 163 D HN 0.749 nan 8.370 nan 0.000 0.456 164 E N 0.526 120.666 120.200 -0.100 0.000 2.021 164 E HA -0.178 4.171 4.350 -0.002 0.000 0.200 164 E C 2.049 178.606 176.600 -0.072 0.000 1.015 164 E CA 0.717 57.064 56.400 -0.089 0.000 0.824 164 E CB -0.693 28.941 29.700 -0.109 0.000 0.762 164 E HN 0.184 nan 8.360 nan 0.000 0.454 165 L N 1.756 122.935 121.223 -0.073 0.000 2.012 165 L HA -0.384 3.955 4.340 -0.002 0.000 0.236 165 L C 2.196 179.037 176.870 -0.050 0.000 1.099 165 L CA 3.423 58.231 54.840 -0.054 0.000 0.821 165 L CB -1.344 40.684 42.059 -0.052 0.000 0.918 165 L HN 0.397 nan 8.230 nan 0.000 0.445 166 K N -0.288 120.075 120.400 -0.062 0.000 2.001 166 K HA -0.330 3.989 4.320 -0.002 0.000 0.223 166 K C 1.957 178.536 176.600 -0.035 0.000 1.055 166 K CA 2.222 58.480 56.287 -0.049 0.000 0.965 166 K CB -1.641 30.811 32.500 -0.079 0.000 0.730 166 K HN 0.698 nan 8.250 nan 0.000 0.449 167 N N 1.330 120.002 118.700 -0.046 0.000 2.493 167 N HA -0.187 4.552 4.740 -0.002 0.000 0.191 167 N C 1.656 177.132 175.510 -0.057 0.000 1.041 167 N CA 1.031 54.050 53.050 -0.051 0.000 0.904 167 N CB -0.051 38.405 38.487 -0.051 0.000 0.948 167 N HN 0.339 nan 8.380 nan 0.000 0.446 168 L N 1.135 122.327 121.223 -0.051 0.000 2.095 168 L HA 0.096 4.435 4.340 -0.002 0.000 0.204 168 L C 2.191 179.029 176.870 -0.053 0.000 1.080 168 L CA 0.920 55.732 54.840 -0.047 0.000 0.759 168 L CB -0.588 41.449 42.059 -0.037 0.000 0.914 168 L HN 0.098 nan 8.230 nan 0.000 0.439 169 I N -0.648 119.894 120.570 -0.046 0.000 2.069 169 I HA -0.362 3.807 4.170 -0.002 0.000 0.237 169 I C 2.396 178.437 176.117 -0.128 0.000 1.053 169 I CA 1.285 62.553 61.300 -0.053 0.000 1.311 169 I CB -0.708 37.289 38.000 -0.005 0.000 1.030 169 I HN 0.169 nan 8.210 nan 0.000 0.398 170 I N 1.387 121.858 120.570 -0.166 0.000 2.203 170 I HA -0.448 3.721 4.170 -0.002 0.000 0.237 170 I C 2.914 178.869 176.117 -0.271 0.000 0.993 170 I CA 2.836 63.961 61.300 -0.293 0.000 1.277 170 I CB -2.125 35.763 38.000 -0.188 0.000 0.984 170 I HN 0.529 nan 8.210 nan 0.000 0.402 171 T N -0.804 113.661 114.554 -0.148 0.000 2.570 171 T HA -0.299 4.050 4.350 -0.002 0.000 0.266 171 T C 1.925 176.577 174.700 -0.081 0.000 1.071 171 T CA 3.366 65.408 62.100 -0.095 0.000 1.172 171 T CB -1.416 67.416 68.868 -0.060 0.000 0.864 171 T HN 0.555 nan 8.240 nan 0.000 0.421 172 T N 0.623 115.136 114.554 -0.068 0.000 2.849 172 T HA -0.027 4.322 4.350 -0.002 0.000 0.270 172 T C 1.994 176.673 174.700 -0.035 0.000 1.066 172 T CA 0.899 62.976 62.100 -0.038 0.000 1.130 172 T CB -0.547 68.307 68.868 -0.024 0.000 0.864 172 T HN 0.221 nan 8.240 nan 0.000 0.481 173 L N 1.386 122.550 121.223 -0.098 0.000 1.993 173 L HA 0.063 4.402 4.340 -0.002 0.000 0.206 173 L C 2.615 179.496 176.870 0.019 0.000 1.074 173 L CA 1.600 56.401 54.840 -0.065 0.000 0.746 173 L CB -1.723 40.123 42.059 -0.354 0.000 0.896 173 L HN 0.296 nan 8.230 nan 0.000 0.435 174 N N 0.713 119.370 118.700 -0.071 0.000 2.096 174 N HA -0.285 4.454 4.740 -0.002 0.000 0.198 174 N C 1.617 177.165 175.510 0.062 0.000 1.017 174 N CA 1.806 54.892 53.050 0.059 0.000 0.889 174 N CB -0.870 37.611 38.487 -0.009 0.000 1.081 174 N HN 0.325 nan 8.380 nan 0.000 0.549 175 N N 1.124 119.836 118.700 0.021 0.000 2.003 175 N HA -0.141 4.598 4.740 -0.002 0.000 0.198 175 N C -0.066 175.465 175.510 0.034 0.000 1.073 175 N CA 1.365 54.429 53.050 0.023 0.000 0.875 175 N CB -0.811 37.682 38.487 0.009 0.000 1.074 175 N HN 0.335 nan 8.380 nan 0.000 0.435 176 A N 1.622 124.461 122.820 0.032 0.000 2.583 176 A HA -0.063 4.256 4.320 -0.002 0.000 0.249 176 A C 0.101 177.714 177.584 0.048 0.000 1.035 176 A CA 0.316 52.376 52.037 0.038 0.000 0.777 176 A CB -0.449 18.574 19.000 0.039 0.000 0.942 176 A HN 0.544 nan 8.150 nan 0.000 0.516 177 E N 2.529 122.751 120.200 0.037 0.000 2.227 177 E HA 0.560 4.909 4.350 -0.002 0.000 0.282 177 E C -0.489 176.127 176.600 0.027 0.000 1.015 177 E CA -0.659 55.760 56.400 0.032 0.000 0.823 177 E CB 0.999 30.712 29.700 0.021 0.000 1.081 177 E HN 0.624 nan 8.360 nan 0.000 0.396 178 I N 0.277 120.859 120.570 0.021 0.000 2.436 178 I HA 0.485 4.654 4.170 -0.002 0.000 0.289 178 I C -0.677 175.436 176.117 -0.007 0.000 1.010 178 I CA -1.246 60.060 61.300 0.011 0.000 1.098 178 I CB 1.222 39.231 38.000 0.014 0.000 1.266 178 I HN 0.490 nan 8.210 nan 0.000 0.434 179 I N 6.205 126.769 120.570 -0.009 0.000 2.312 179 I HA 0.415 4.584 4.170 -0.002 0.000 0.290 179 I C -0.102 175.998 176.117 -0.028 0.000 1.008 179 I CA -0.666 60.623 61.300 -0.019 0.000 1.226 179 I CB 0.952 38.944 38.000 -0.013 0.000 1.371 179 I HN 0.558 nan 8.210 nan 0.000 0.468 180 R N 4.618 125.095 120.500 -0.039 0.000 2.255 180 R HA 0.282 4.621 4.340 -0.002 0.000 0.326 180 R C -0.657 175.614 176.300 -0.048 0.000 0.986 180 R CA -0.756 55.314 56.100 -0.049 0.000 0.847 180 R CB 0.662 30.923 30.300 -0.064 0.000 1.111 180 R HN 0.582 nan 8.270 nan 0.000 0.452 181 N N 1.193 119.864 118.700 -0.048 0.000 2.415 181 N HA 0.042 4.781 4.740 -0.002 0.000 0.246 181 N C 0.383 175.865 175.510 -0.047 0.000 1.078 181 N CA -0.435 52.587 53.050 -0.046 0.000 0.942 181 N CB 1.110 39.567 38.487 -0.051 0.000 1.140 181 N HN 0.358 nan 8.380 nan 0.000 0.501 182 T N 1.785 116.315 114.554 -0.041 0.000 2.520 182 T HA -0.233 4.116 4.350 -0.002 0.000 0.258 182 T C 1.126 175.812 174.700 -0.024 0.000 1.125 182 T CA 1.473 63.550 62.100 -0.037 0.000 1.206 182 T CB -0.612 68.237 68.868 -0.032 0.000 0.864 182 T HN 0.631 nan 8.240 nan 0.000 0.400 183 E N 1.534 121.724 120.200 -0.016 0.000 2.110 183 E HA -0.165 4.184 4.350 -0.002 0.000 0.225 183 E C 1.376 177.982 176.600 0.010 0.000 1.063 183 E CA 1.252 57.651 56.400 -0.000 0.000 0.906 183 E CB -0.665 29.034 29.700 -0.001 0.000 0.795 183 E HN 0.308 nan 8.360 nan 0.000 0.479 184 S N 0.695 116.382 115.700 -0.022 0.000 2.555 184 S HA -0.085 4.384 4.470 -0.002 0.000 0.264 184 S C 0.047 174.643 174.600 -0.006 0.000 1.378 184 S CA 0.048 58.217 58.200 -0.051 0.000 0.996 184 S CB -0.091 62.988 63.200 -0.201 0.000 0.869 184 S HN 0.261 nan 8.310 nan 0.000 0.546 185 Y N 0.546 120.865 120.300 0.032 0.000 2.511 185 Y HA 0.425 4.974 4.550 -0.001 0.000 0.332 185 Y C 0.077 176.027 175.900 0.083 0.000 1.177 185 Y CA -1.612 56.514 58.100 0.043 0.000 1.422 185 Y CB -0.222 38.236 38.460 -0.005 0.000 1.271 185 Y HN 0.442 nan 8.280 nan 0.000 0.550 186 F N 4.595 124.623 119.950 0.131 0.000 2.557 186 F HA 0.253 4.779 4.527 -0.002 0.000 0.384 186 F C 0.255 176.122 175.800 0.112 0.000 1.057 186 F CA -0.806 57.228 58.000 0.056 0.000 1.169 186 F CB 0.712 39.733 39.000 0.035 0.000 1.070 186 F HN 0.753 nan 8.300 nan 0.000 0.554 187 K N 5.131 125.601 120.400 0.117 0.000 2.121 187 K HA 0.064 4.383 4.320 -0.002 0.000 0.203 187 K C 0.649 177.237 176.600 -0.020 0.000 1.041 187 K CA 0.390 56.661 56.287 -0.026 0.000 0.969 187 K CB -0.081 32.421 32.500 0.003 0.000 0.799 187 K HN 0.820 nan 8.250 nan 0.000 0.456 188 M N 3.110 122.860 119.600 0.250 0.000 3.941 188 M HA -0.130 4.349 4.480 -0.002 0.000 0.157 188 M C -2.308 174.081 176.300 0.147 0.000 1.519 188 M CA -0.358 55.115 55.300 0.288 0.000 1.065 188 M CB -0.198 32.795 32.600 0.655 0.000 1.340 188 M HN -0.047 nan 8.290 nan 0.000 0.294 189 P HA 0.195 nan 4.420 nan 0.000 0.291 189 P C -0.876 176.477 177.300 0.089 0.000 1.287 189 P CA 0.050 63.187 63.100 0.061 0.000 0.767 189 P CB 0.473 32.204 31.700 0.051 0.000 1.290 190 L N 0.054 121.328 121.223 0.084 0.000 2.441 190 L HA 0.233 4.572 4.340 -0.002 0.000 0.270 190 L C 0.616 177.550 176.870 0.106 0.000 0.973 190 L CA -0.558 54.347 54.840 0.107 0.000 0.842 190 L CB 1.746 43.863 42.059 0.096 0.000 1.239 190 L HN 0.250 nan 8.230 nan 0.000 0.406 191 D N -0.064 120.428 120.400 0.153 0.000 2.255 191 D HA 0.007 4.646 4.640 -0.002 0.000 0.224 191 D C 0.084 176.375 176.300 -0.015 0.000 0.997 191 D CA 0.941 55.001 54.000 0.100 0.000 0.906 191 D CB 0.034 41.023 40.800 0.315 0.000 1.047 191 D HN 0.438 nan 8.370 nan 0.000 0.458 192 H N -0.657 118.561 119.070 0.248 0.000 2.495 192 H HA 0.777 5.332 4.556 -0.002 0.000 0.348 192 H C -0.848 174.657 175.328 0.295 0.000 1.113 192 H CA -1.056 55.198 56.048 0.344 0.000 1.195 192 H CB 2.137 32.126 29.762 0.378 0.000 1.521 192 H HN 0.302 nan 8.280 nan 0.000 0.509 193 A N 3.559 126.596 122.820 0.362 0.000 3.266 193 A HA 0.388 4.707 4.320 -0.002 0.000 0.310 193 A C -1.266 176.382 177.584 0.106 0.000 1.066 193 A CA -0.500 51.660 52.037 0.206 0.000 0.839 193 A CB -0.462 18.593 19.000 0.092 0.000 1.192 193 A HN 0.425 nan 8.150 nan 0.000 0.496 194 F N 1.664 121.675 119.950 0.103 0.000 2.380 194 F HA 0.653 5.179 4.527 -0.001 0.000 0.319 194 F C -2.022 173.812 175.800 0.057 0.000 1.113 194 F CA -2.014 56.033 58.000 0.077 0.000 1.056 194 F CB 1.527 40.575 39.000 0.080 0.000 1.289 194 F HN 0.224 nan 8.300 nan 0.000 0.515 195 P HA 0.412 nan 4.420 nan 0.000 0.307 195 P C -0.921 176.462 177.300 0.138 0.000 1.450 195 P CA -0.165 63.015 63.100 0.133 0.000 1.026 195 P CB 2.096 33.839 31.700 0.071 0.000 1.040 196 I N 3.246 123.878 120.570 0.103 0.000 2.867 196 I HA 0.205 4.374 4.170 -0.002 0.000 0.282 196 I C -0.486 175.661 176.117 0.051 0.000 1.437 196 I CA -0.684 60.662 61.300 0.077 0.000 0.918 196 I CB 0.149 38.192 38.000 0.071 0.000 1.612 196 I HN 0.269 nan 8.210 nan 0.000 0.592 197 K N 4.657 125.084 120.400 0.045 0.000 5.275 197 K HA -0.227 4.092 4.320 -0.002 0.000 0.346 197 K C 0.844 177.462 176.600 0.029 0.000 0.796 197 K CA 0.925 57.232 56.287 0.033 0.000 1.003 197 K CB -1.211 31.305 32.500 0.027 0.000 1.951 197 K HN 1.070 nan 8.250 nan 0.000 0.372 198 G N -0.127 108.691 108.800 0.030 0.000 2.238 198 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.217 198 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.217 198 G C 0.162 175.081 174.900 0.032 0.000 0.996 198 G CA -0.042 45.074 45.100 0.027 0.000 0.632 198 G HN 1.148 nan 8.290 nan 0.000 0.503 199 A N 0.607 123.452 122.820 0.042 0.000 3.297 199 A HA 0.748 5.067 4.320 -0.002 0.000 0.304 199 A C 1.559 179.183 177.584 0.066 0.000 0.963 199 A CA 0.944 53.011 52.037 0.052 0.000 0.935 199 A CB -0.010 19.021 19.000 0.053 0.000 1.093 199 A HN 1.500 nan 8.150 nan 0.000 0.480 200 G N 0.528 109.362 108.800 0.056 0.000 2.545 200 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.217 200 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.217 200 G C 0.784 175.725 174.900 0.067 0.000 1.218 200 G CA 1.605 46.739 45.100 0.057 0.000 0.787 200 G HN 0.512 nan 8.290 nan 0.000 0.571 201 T N 1.416 116.009 114.554 0.065 0.000 3.151 201 T HA 0.430 4.779 4.350 -0.002 0.000 0.332 201 T C -0.144 174.615 174.700 0.098 0.000 1.245 201 T CA -0.404 61.740 62.100 0.074 0.000 1.019 201 T CB 1.436 70.340 68.868 0.060 0.000 1.109 201 T HN -0.018 nan 8.240 nan 0.000 0.621 202 V N 4.291 124.286 119.914 0.136 0.000 2.223 202 V HA 0.139 4.258 4.120 -0.002 0.000 0.249 202 V C 0.447 176.651 176.094 0.183 0.000 1.233 202 V CA -0.398 61.998 62.300 0.161 0.000 1.131 202 V CB -0.097 31.854 31.823 0.213 0.000 1.298 202 V HN 0.541 nan 8.190 nan 0.000 0.498 203 V N 5.352 125.353 119.914 0.145 0.000 2.318 203 V HA 0.383 4.502 4.120 -0.002 0.000 0.271 203 V C 0.815 176.998 176.094 0.149 0.000 1.030 203 V CA 0.037 62.429 62.300 0.152 0.000 0.844 203 V CB 1.650 33.548 31.823 0.126 0.000 1.015 203 V HN 0.955 nan 8.190 nan 0.000 0.460 204 T N 2.126 116.786 114.554 0.176 0.000 2.855 204 T HA 0.953 5.302 4.350 -0.002 0.000 0.275 204 T C 0.326 175.104 174.700 0.130 0.000 1.022 204 T CA -0.297 61.888 62.100 0.142 0.000 0.977 204 T CB 1.647 70.605 68.868 0.150 0.000 1.559 204 T HN 1.565 nan 8.240 nan 0.000 0.600 205 G N -0.508 108.329 108.800 0.061 0.000 2.459 205 G HA2 0.298 4.257 3.960 -0.002 0.000 0.685 205 G HA3 0.298 4.257 3.960 -0.002 0.000 0.685 205 G C -0.740 174.146 174.900 -0.022 0.000 1.303 205 G CA -0.559 44.556 45.100 0.025 0.000 0.907 205 G HN 0.925 nan 8.290 nan 0.000 0.632 206 T N 0.997 115.523 114.554 -0.045 0.000 2.771 206 T HA 0.518 4.867 4.350 -0.002 0.000 0.281 206 T C 0.650 175.346 174.700 -0.007 0.000 0.982 206 T CA -0.413 61.654 62.100 -0.055 0.000 0.978 206 T CB 1.374 70.186 68.868 -0.093 0.000 0.930 206 T HN 0.631 nan 8.240 nan 0.000 0.447 207 I N 4.557 125.113 120.570 -0.024 0.000 2.948 207 I HA -0.030 4.139 4.170 -0.002 0.000 0.284 207 I C 1.413 177.538 176.117 0.012 0.000 1.181 207 I CA 0.294 61.606 61.300 0.021 0.000 1.372 207 I CB -0.812 37.126 38.000 -0.103 0.000 1.443 207 I HN 0.564 nan 8.210 nan 0.000 0.554 208 N N 4.855 123.584 118.700 0.048 0.000 2.009 208 N HA -0.098 4.641 4.740 -0.002 0.000 0.195 208 N C -0.077 175.420 175.510 -0.022 0.000 1.076 208 N CA 1.576 54.626 53.050 -0.001 0.000 0.863 208 N CB 0.033 38.516 38.487 -0.006 0.000 1.062 208 N HN 0.497 nan 8.380 nan 0.000 0.425 209 K N -0.813 119.572 120.400 -0.025 0.000 2.371 209 K HA 0.657 4.976 4.320 -0.002 0.000 0.251 209 K C -0.189 176.394 176.600 -0.027 0.000 0.934 209 K CA -0.372 55.875 56.287 -0.066 0.000 0.798 209 K CB 2.311 34.725 32.500 -0.142 0.000 1.204 209 K HN 0.428 nan 8.250 nan 0.000 0.427 210 G N 1.335 110.124 108.800 -0.019 0.000 2.362 210 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.517 210 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.517 210 G C -1.186 173.733 174.900 0.031 0.000 1.256 210 G CA -0.897 44.230 45.100 0.045 0.000 1.027 210 G HN 0.476 nan 8.290 nan 0.000 0.491 211 I N -1.273 119.335 120.570 0.063 0.000 3.264 211 I HA 0.847 5.016 4.170 -0.002 0.000 0.315 211 I C -0.528 175.529 176.117 -0.101 0.000 1.154 211 I CA -1.396 59.873 61.300 -0.051 0.000 0.962 211 I CB 2.153 40.136 38.000 -0.030 0.000 1.265 211 I HN 0.931 nan 8.210 nan 0.000 0.463 212 V N 2.034 121.827 119.914 -0.202 0.000 3.048 212 V HA 0.558 4.677 4.120 -0.002 0.000 0.303 212 V C -1.378 174.646 176.094 -0.116 0.000 1.214 212 V CA -0.441 61.736 62.300 -0.206 0.000 0.984 212 V CB 2.346 33.830 31.823 -0.565 0.000 1.054 212 V HN 0.672 nan 8.190 nan 0.000 0.430 213 K N 2.008 122.380 120.400 -0.046 0.000 2.296 213 K HA 0.616 4.935 4.320 -0.002 0.000 0.243 213 K C -0.808 175.782 176.600 -0.017 0.000 1.082 213 K CA -0.512 55.759 56.287 -0.028 0.000 0.929 213 K CB 1.753 34.251 32.500 -0.003 0.000 1.353 213 K HN 0.618 nan 8.250 nan 0.000 0.536 214 V N 0.769 120.679 119.914 -0.006 0.000 2.649 214 V HA 0.339 4.458 4.120 -0.002 0.000 0.292 214 V C 1.086 177.188 176.094 0.014 0.000 1.055 214 V CA 1.077 63.378 62.300 0.003 0.000 1.023 214 V CB 0.421 32.245 31.823 0.003 0.000 0.992 214 V HN 0.923 nan 8.190 nan 0.000 0.480 215 G N 4.490 113.302 108.800 0.019 0.000 2.291 215 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.287 215 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.287 215 G C 0.114 175.032 174.900 0.030 0.000 0.998 215 G CA 0.951 46.066 45.100 0.025 0.000 0.728 215 G HN 0.886 nan 8.290 nan 0.000 0.519 216 D N -0.112 120.310 120.400 0.037 0.000 2.369 216 D HA 0.420 5.059 4.640 -0.002 0.000 0.241 216 D C 0.624 176.953 176.300 0.050 0.000 1.271 216 D CA 0.100 54.126 54.000 0.042 0.000 0.942 216 D CB 0.488 41.319 40.800 0.052 0.000 1.129 216 D HN 0.240 nan 8.370 nan 0.000 0.476 217 E N 0.889 121.115 120.200 0.043 0.000 2.187 217 E HA 0.372 4.721 4.350 -0.002 0.000 0.268 217 E C -1.466 175.156 176.600 0.037 0.000 0.896 217 E CA -0.533 55.890 56.400 0.038 0.000 0.766 217 E CB 0.876 30.589 29.700 0.022 0.000 1.142 217 E HN 0.161 nan 8.360 nan 0.000 0.408 218 L N 1.963 123.208 121.223 0.037 0.000 2.357 218 L HA 0.472 4.811 4.340 -0.002 0.000 0.244 218 L C 0.062 176.918 176.870 -0.023 0.000 1.115 218 L CA -0.802 54.045 54.840 0.012 0.000 0.919 218 L CB 1.175 43.256 42.059 0.036 0.000 1.532 218 L HN 0.541 nan 8.230 nan 0.000 0.416 219 K N -0.289 120.072 120.400 -0.064 0.000 2.168 219 K HA 0.448 4.767 4.320 -0.002 0.000 0.258 219 K C -0.310 176.236 176.600 -0.090 0.000 1.010 219 K CA -0.384 55.854 56.287 -0.082 0.000 0.929 219 K CB 0.988 33.421 32.500 -0.111 0.000 0.998 219 K HN 0.248 nan 8.250 nan 0.000 0.479 220 V N 3.553 123.423 119.914 -0.073 0.000 2.838 220 V HA -0.045 4.074 4.120 -0.002 0.000 0.363 220 V C 1.278 177.331 176.094 -0.068 0.000 1.324 220 V CA -0.148 62.114 62.300 -0.063 0.000 1.220 220 V CB -0.493 31.309 31.823 -0.035 0.000 1.328 220 V HN 0.785 nan 8.190 nan 0.000 0.595 221 L N 1.137 122.309 121.223 -0.085 0.000 2.592 221 L HA -0.241 4.098 4.340 -0.002 0.000 0.223 221 L C -0.233 176.590 176.870 -0.078 0.000 1.166 221 L CA 3.024 57.814 54.840 -0.084 0.000 0.817 221 L CB -2.396 39.614 42.059 -0.083 0.000 0.996 221 L HN 0.440 nan 8.230 nan 0.000 0.423 222 P HA 0.003 nan 4.420 nan 0.000 0.269 222 P C 1.241 178.469 177.300 -0.122 0.000 1.376 222 P CA 1.195 64.233 63.100 -0.103 0.000 0.775 222 P CB 0.016 31.653 31.700 -0.105 0.000 1.345 223 I N -2.684 117.832 120.570 -0.091 0.000 4.708 223 I HA -0.036 4.133 4.170 -0.002 0.000 0.300 223 I C 0.178 176.258 176.117 -0.063 0.000 1.121 223 I CA 0.074 61.326 61.300 -0.079 0.000 1.398 223 I CB 0.170 38.132 38.000 -0.064 0.000 1.819 223 I HN -0.118 nan 8.210 nan 0.000 0.490 224 N N 0.386 119.049 118.700 -0.060 0.000 2.997 224 N HA -0.093 4.646 4.740 -0.002 0.000 0.214 224 N C 0.103 175.586 175.510 -0.045 0.000 0.904 224 N CA 0.521 53.537 53.050 -0.057 0.000 1.021 224 N CB -0.817 37.635 38.487 -0.059 0.000 1.040 224 N HN 0.160 nan 8.380 nan 0.000 0.573 225 M N 0.983 120.562 119.600 -0.036 0.000 2.246 225 M HA 0.010 4.489 4.480 -0.002 0.000 0.327 225 M C 0.803 177.090 176.300 -0.022 0.000 1.090 225 M CA 0.706 55.991 55.300 -0.025 0.000 1.087 225 M CB 0.330 32.920 32.600 -0.016 0.000 1.587 225 M HN 0.350 nan 8.290 nan 0.000 0.444 226 S N 1.747 117.438 115.700 -0.015 0.000 2.562 226 S HA 0.672 5.141 4.470 -0.002 0.000 0.275 226 S C -0.326 174.274 174.600 0.000 0.000 1.281 226 S CA -0.545 57.649 58.200 -0.010 0.000 1.045 226 S CB 1.086 64.280 63.200 -0.009 0.000 0.962 226 S HN 0.778 nan 8.310 nan 0.000 0.503 227 T N -0.316 114.243 114.554 0.009 0.000 2.889 227 T HA 0.650 4.999 4.350 -0.002 0.000 0.315 227 T C -1.318 173.401 174.700 0.033 0.000 1.291 227 T CA -1.232 60.880 62.100 0.021 0.000 1.028 227 T CB 1.283 70.165 68.868 0.025 0.000 1.235 227 T HN 0.869 nan 8.240 nan 0.000 0.491 228 K N 0.510 120.932 120.400 0.036 0.000 2.350 228 K HA 0.904 5.223 4.320 -0.002 0.000 0.241 228 K C -1.471 175.158 176.600 0.048 0.000 0.994 228 K CA -1.247 55.065 56.287 0.041 0.000 0.839 228 K CB 2.501 35.019 32.500 0.030 0.000 1.244 228 K HN 0.423 nan 8.250 nan 0.000 0.443 229 V N 1.706 121.651 119.914 0.051 0.000 2.671 229 V HA 0.202 4.321 4.120 -0.002 0.000 0.292 229 V C 0.574 176.691 176.094 0.038 0.000 1.115 229 V CA -0.807 61.523 62.300 0.050 0.000 0.918 229 V CB 1.250 33.113 31.823 0.066 0.000 1.036 229 V HN 0.896 nan 8.190 nan 0.000 0.445 230 R N 1.820 122.338 120.500 0.030 0.000 2.056 230 R HA 0.063 4.402 4.340 -0.002 0.000 0.227 230 R C 1.189 177.500 176.300 0.019 0.000 1.149 230 R CA 1.454 57.568 56.100 0.023 0.000 0.937 230 R CB 0.117 30.429 30.300 0.020 0.000 0.835 230 R HN 0.616 nan 8.270 nan 0.000 0.430 231 S N -0.163 115.551 115.700 0.023 0.000 2.554 231 S HA 0.382 4.851 4.470 -0.002 0.000 0.278 231 S C -0.647 173.969 174.600 0.027 0.000 1.242 231 S CA -0.671 57.542 58.200 0.022 0.000 1.051 231 S CB 0.870 64.083 63.200 0.023 0.000 0.986 231 S HN 0.179 nan 8.310 nan 0.000 0.502 232 I N 4.229 124.816 120.570 0.028 0.000 2.359 232 I HA 0.249 4.418 4.170 -0.002 0.000 0.284 232 I C 0.669 176.827 176.117 0.068 0.000 1.018 232 I CA -0.024 61.298 61.300 0.038 0.000 1.173 232 I CB 1.574 39.585 38.000 0.018 0.000 1.326 232 I HN 0.725 nan 8.210 nan 0.000 0.462 233 Q N 6.378 126.218 119.800 0.066 0.000 2.380 233 Q HA 0.010 4.349 4.340 -0.002 0.000 0.254 233 Q C -0.432 175.623 176.000 0.091 0.000 0.927 233 Q CA -0.257 55.581 55.803 0.058 0.000 0.950 233 Q CB -0.196 28.562 28.738 0.034 0.000 1.206 233 Q HN 0.552 nan 8.270 nan 0.000 0.414 234 Y N 1.031 121.344 120.300 0.022 0.000 2.610 234 Y HA 0.052 4.601 4.550 -0.002 0.000 0.332 234 Y C -0.118 175.874 175.900 0.152 0.000 1.201 234 Y CA -0.457 57.676 58.100 0.054 0.000 1.465 234 Y CB 0.124 38.594 38.460 0.016 0.000 1.283 234 Y HN 0.443 nan 8.280 nan 0.000 0.563 235 F N 5.200 124.612 119.950 -0.895 0.000 2.866 235 F HA -0.333 4.192 4.527 -0.002 0.000 0.254 235 F C 0.860 176.416 175.800 -0.407 0.000 1.009 235 F CA 0.904 58.405 58.000 -0.832 0.000 0.907 235 F CB -1.001 37.204 39.000 -1.325 0.000 0.859 235 F HN 0.775 nan 8.300 nan 0.000 0.842 236 K N -0.119 120.141 120.400 -0.232 0.000 3.100 236 K HA -0.250 4.069 4.320 -0.002 0.000 0.261 236 K C 0.303 176.826 176.600 -0.128 0.000 0.920 236 K CA 1.558 57.742 56.287 -0.171 0.000 0.683 236 K CB -1.146 31.221 32.500 -0.222 0.000 1.349 236 K HN 0.854 nan 8.250 nan 0.000 0.473 237 E N -1.836 118.311 120.200 -0.089 0.000 2.412 237 E HA 0.384 4.733 4.350 -0.002 0.000 0.279 237 E C -0.855 175.740 176.600 -0.009 0.000 0.984 237 E CA -1.108 55.262 56.400 -0.050 0.000 0.788 237 E CB 1.272 30.942 29.700 -0.050 0.000 1.277 237 E HN 0.062 nan 8.360 nan 0.000 0.455 238 S N 0.690 116.390 115.700 -0.001 0.000 2.505 238 S HA 0.533 5.002 4.470 -0.002 0.000 0.276 238 S C -0.151 174.467 174.600 0.028 0.000 1.274 238 S CA -0.522 57.687 58.200 0.015 0.000 1.053 238 S CB 0.573 63.778 63.200 0.007 0.000 0.919 238 S HN 0.469 nan 8.310 nan 0.000 0.490 239 V N 4.703 124.644 119.914 0.044 0.000 2.823 239 V HA 0.205 4.324 4.120 -0.002 0.000 0.296 239 V C 0.156 176.271 176.094 0.035 0.000 1.250 239 V CA -0.680 61.650 62.300 0.050 0.000 0.939 239 V CB 2.047 33.929 31.823 0.098 0.000 1.062 239 V HN 0.980 nan 8.190 nan 0.000 0.433 240 M N 1.288 120.897 119.600 0.016 0.000 2.414 240 M HA 0.299 4.778 4.480 -0.002 0.000 0.251 240 M C 0.601 176.891 176.300 -0.016 0.000 1.116 240 M CA 0.354 55.655 55.300 0.002 0.000 1.056 240 M CB -0.307 32.295 32.600 0.003 0.000 1.388 240 M HN 0.700 nan 8.290 nan 0.000 0.487 241 E N 2.071 122.262 120.200 -0.015 0.000 2.319 241 E HA 0.692 5.041 4.350 -0.002 0.000 0.268 241 E C -0.609 175.951 176.600 -0.066 0.000 1.050 241 E CA -0.354 56.026 56.400 -0.035 0.000 0.878 241 E CB 1.510 31.195 29.700 -0.025 0.000 1.066 241 E HN 0.140 nan 8.360 nan 0.000 0.406 242 A N 1.361 124.122 122.820 -0.098 0.000 2.566 242 A HA 0.694 5.013 4.320 -0.002 0.000 0.292 242 A C -0.762 176.725 177.584 -0.162 0.000 1.112 242 A CA -0.830 51.112 52.037 -0.158 0.000 0.707 242 A CB 1.663 20.538 19.000 -0.209 0.000 1.302 242 A HN 0.535 nan 8.150 nan 0.000 0.409 243 K N -0.460 119.815 120.400 -0.208 0.000 2.318 243 K HA 0.777 5.096 4.320 -0.002 0.000 0.265 243 K C -0.563 175.919 176.600 -0.197 0.000 1.055 243 K CA -0.614 55.565 56.287 -0.180 0.000 0.896 243 K CB 2.217 34.608 32.500 -0.182 0.000 1.479 243 K HN 0.949 nan 8.250 nan 0.000 0.449 244 A N 0.041 122.768 122.820 -0.154 0.000 2.310 244 A HA 0.612 4.931 4.320 -0.002 0.000 0.299 244 A C 0.328 177.826 177.584 -0.143 0.000 1.147 244 A CA 0.275 52.233 52.037 -0.131 0.000 0.818 244 A CB 0.016 18.964 19.000 -0.087 0.000 1.096 244 A HN 0.847 nan 8.150 nan 0.000 0.495 245 G N 2.233 110.958 108.800 -0.125 0.000 2.422 245 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.290 245 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.290 245 G C -0.758 174.046 174.900 -0.159 0.000 1.059 245 G CA 0.221 45.251 45.100 -0.116 0.000 1.242 245 G HN 1.036 nan 8.290 nan 0.000 0.520 246 D N 0.003 120.290 120.400 -0.188 0.000 2.891 246 D HA 0.239 4.878 4.640 -0.002 0.000 0.224 246 D C 0.163 176.398 176.300 -0.108 0.000 1.321 246 D CA -0.961 52.899 54.000 -0.233 0.000 0.929 246 D CB 1.022 41.448 40.800 -0.624 0.000 1.551 246 D HN 0.342 nan 8.370 nan 0.000 0.574 247 R N 1.621 122.124 120.500 0.005 0.000 2.630 247 R HA 0.210 4.549 4.340 -0.002 0.000 0.286 247 R C -0.564 175.793 176.300 0.095 0.000 1.391 247 R CA 0.077 56.165 56.100 -0.020 0.000 1.027 247 R CB -0.428 29.820 30.300 -0.087 0.000 1.099 247 R HN 0.209 nan 8.270 nan 0.000 0.525 248 V N 2.598 122.533 119.914 0.035 0.000 2.863 248 V HA 0.560 4.679 4.120 -0.002 0.000 0.307 248 V C 0.987 177.119 176.094 0.063 0.000 1.061 248 V CA -0.309 62.034 62.300 0.072 0.000 1.024 248 V CB 1.809 33.617 31.823 -0.026 0.000 1.049 248 V HN 0.815 nan 8.190 nan 0.000 0.471 249 G N 2.926 111.772 108.800 0.078 0.000 2.461 249 G HA2 0.672 4.631 3.960 -0.002 0.000 0.323 249 G HA3 0.672 4.631 3.960 -0.002 0.000 0.323 249 G C -0.991 173.950 174.900 0.068 0.000 1.229 249 G CA -0.591 44.552 45.100 0.073 0.000 0.941 249 G HN 0.338 nan 8.290 nan 0.000 0.477 250 M N 1.067 120.716 119.600 0.082 0.000 2.464 250 M HA 0.608 5.087 4.480 -0.002 0.000 0.308 250 M C -0.317 176.032 176.300 0.081 0.000 1.127 250 M CA -1.441 53.907 55.300 0.081 0.000 0.913 250 M CB 1.973 34.634 32.600 0.101 0.000 1.689 250 M HN 0.598 nan 8.290 nan 0.000 0.445 251 A N 4.553 127.414 122.820 0.068 0.000 2.328 251 A HA 0.718 5.037 4.320 -0.002 0.000 0.318 251 A C -0.320 177.300 177.584 0.059 0.000 1.347 251 A CA -0.539 51.535 52.037 0.062 0.000 0.842 251 A CB 0.077 19.107 19.000 0.050 0.000 1.148 251 A HN 0.835 nan 8.150 nan 0.000 0.499 252 I N 1.749 122.356 120.570 0.062 0.000 2.474 252 I HA 0.097 4.266 4.170 -0.002 0.000 0.287 252 I C 0.846 176.989 176.117 0.043 0.000 1.048 252 I CA -0.078 61.256 61.300 0.056 0.000 1.383 252 I CB 1.424 39.458 38.000 0.057 0.000 1.412 252 I HN 0.662 nan 8.210 nan 0.000 0.531 253 Q N 4.869 124.692 119.800 0.038 0.000 2.212 253 Q HA 0.202 4.541 4.340 -0.002 0.000 0.213 253 Q C 0.687 176.701 176.000 0.024 0.000 0.874 253 Q CA -0.130 55.690 55.803 0.029 0.000 0.965 253 Q CB 1.075 29.829 28.738 0.027 0.000 1.074 253 Q HN 0.978 nan 8.270 nan 0.000 0.473 254 G N 0.284 109.099 108.800 0.025 0.000 3.267 254 G HA2 0.219 4.178 3.960 -0.002 0.000 0.200 254 G HA3 0.219 4.178 3.960 -0.002 0.000 0.200 254 G C -0.096 174.814 174.900 0.016 0.000 1.603 254 G CA -0.194 44.916 45.100 0.017 0.000 0.753 254 G HN 0.143 nan 8.290 nan 0.000 0.755 255 V N 0.693 120.615 119.914 0.014 0.000 3.484 255 V HA 0.261 4.380 4.120 -0.002 0.000 0.304 255 V C -0.038 176.065 176.094 0.016 0.000 1.116 255 V CA 0.378 62.685 62.300 0.012 0.000 1.187 255 V CB 1.407 33.235 31.823 0.009 0.000 1.062 255 V HN 0.636 nan 8.190 nan 0.000 0.489 256 D N 0.774 121.180 120.400 0.011 0.000 2.689 256 D HA 0.591 5.230 4.640 -0.002 0.000 0.255 256 D C 0.702 177.000 176.300 -0.004 0.000 1.113 256 D CA 0.140 54.147 54.000 0.011 0.000 1.115 256 D CB 2.265 43.071 40.800 0.010 0.000 1.334 256 D HN 0.631 nan 8.370 nan 0.000 0.621 257 A N 0.618 123.428 122.820 -0.017 0.000 1.883 257 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 257 A C 1.697 179.213 177.584 -0.113 0.000 1.186 257 A CA 1.387 53.380 52.037 -0.074 0.000 0.624 257 A CB -0.381 18.573 19.000 -0.077 0.000 0.822 257 A HN 0.431 nan 8.150 nan 0.000 0.444 258 K N -0.552 119.805 120.400 -0.072 0.000 2.442 258 K HA -0.171 4.148 4.320 -0.002 0.000 0.200 258 K C 1.766 178.339 176.600 -0.045 0.000 1.045 258 K CA 1.527 57.774 56.287 -0.066 0.000 0.937 258 K CB -0.127 32.354 32.500 -0.032 0.000 0.757 258 K HN 0.647 nan 8.250 nan 0.000 0.474 259 Q N 0.841 120.626 119.800 -0.026 0.000 2.396 259 Q HA 0.051 4.390 4.340 -0.002 0.000 0.209 259 Q C 0.188 176.220 176.000 0.053 0.000 0.906 259 Q CA -0.062 55.754 55.803 0.021 0.000 0.927 259 Q CB -0.050 28.703 28.738 0.025 0.000 1.069 259 Q HN 0.364 nan 8.270 nan 0.000 0.523 260 I N -0.439 120.125 120.570 -0.009 0.000 2.919 260 I HA -0.136 4.033 4.170 -0.002 0.000 0.299 260 I C -0.015 176.130 176.117 0.046 0.000 1.221 260 I CA 0.689 61.992 61.300 0.005 0.000 1.424 260 I CB 0.199 38.145 38.000 -0.090 0.000 1.358 260 I HN 0.035 nan 8.210 nan 0.000 0.551 261 Y N 5.484 125.760 120.300 -0.039 0.000 2.493 261 Y HA 0.276 4.825 4.550 -0.001 0.000 0.275 261 Y C 1.444 177.332 175.900 -0.020 0.000 1.183 261 Y CA 0.021 58.105 58.100 -0.026 0.000 1.258 261 Y CB -0.208 38.243 38.460 -0.014 0.000 1.108 261 Y HN 0.796 nan 8.280 nan 0.000 0.521 262 R N 0.047 120.574 120.500 0.046 0.000 3.610 262 R HA -0.192 4.147 4.340 -0.002 0.000 0.274 262 R C -0.225 176.108 176.300 0.056 0.000 1.123 262 R CA 0.804 56.911 56.100 0.012 0.000 0.747 262 R CB -1.304 28.973 30.300 -0.039 0.000 1.149 262 R HN 0.574 nan 8.270 nan 0.000 0.471 266 L N 6.387 127.561 121.223 -0.082 0.000 2.556 266 L HA 0.414 4.753 4.340 -0.002 0.000 0.245 266 L C 0.666 177.294 176.870 -0.404 0.000 1.174 266 L CA 0.424 55.167 54.840 -0.162 0.000 1.117 266 L CB 0.161 42.180 42.059 -0.067 0.000 1.409 266 L HN 0.693 nan 8.230 nan 0.000 0.411 267 T N 0.420 114.800 114.554 -0.290 0.000 2.750 267 T HA 0.605 4.954 4.350 -0.002 0.000 0.351 267 T C 0.205 174.654 174.700 -0.419 0.000 1.082 267 T CA 0.115 62.026 62.100 -0.316 0.000 1.022 267 T CB 0.570 69.338 68.868 -0.167 0.000 1.249 267 T HN 0.712 nan 8.240 nan 0.000 0.520 268 S N -1.121 114.429 115.700 -0.250 0.000 2.710 268 S HA 0.308 4.777 4.470 -0.002 0.000 0.274 268 S C -0.879 173.699 174.600 -0.036 0.000 1.029 268 S CA -0.883 57.233 58.200 -0.140 0.000 0.864 268 S CB 0.477 63.617 63.200 -0.100 0.000 1.103 268 S HN 0.932 nan 8.310 nan 0.000 0.460 269 K N 1.626 122.025 120.400 -0.000 0.000 3.730 269 K HA -0.195 4.124 4.320 -0.002 0.000 0.276 269 K C -0.991 175.591 176.600 -0.031 0.000 0.904 269 K CA 1.352 57.652 56.287 0.021 0.000 0.741 269 K CB -2.347 30.212 32.500 0.098 0.000 1.542 269 K HN 0.877 nan 8.250 nan 0.000 0.446 270 D N -0.576 119.747 120.400 -0.128 0.000 3.241 270 D HA -0.143 4.496 4.640 -0.002 0.000 0.248 270 D C 0.095 176.118 176.300 -0.463 0.000 1.093 270 D CA 1.534 55.417 54.000 -0.194 0.000 0.940 270 D CB -1.304 39.447 40.800 -0.082 0.000 0.980 270 D HN 0.581 nan 8.370 nan 0.000 0.421 271 T N -0.627 113.499 114.554 -0.714 0.000 2.860 271 T HA 0.197 4.546 4.350 -0.002 0.000 0.299 271 T C 1.332 175.566 174.700 -0.778 0.000 1.045 271 T CA 0.055 61.319 62.100 -1.394 0.000 1.071 271 T CB 0.896 69.266 68.868 -0.830 0.000 0.985 271 T HN 0.194 nan 8.240 nan 0.000 0.537 272 K N 2.396 122.432 120.400 -0.606 0.000 2.355 272 K HA 0.243 4.562 4.320 -0.002 0.000 0.198 272 K C 0.200 176.741 176.600 -0.097 0.000 1.039 272 K CA -0.069 56.144 56.287 -0.123 0.000 1.075 272 K CB 0.275 32.863 32.500 0.146 0.000 0.870 272 K HN 0.528 nan 8.250 nan 0.000 0.540 273 L N 3.315 124.481 121.223 -0.095 0.000 2.477 273 L HA 0.008 4.347 4.340 -0.002 0.000 0.272 273 L C 0.102 176.891 176.870 -0.135 0.000 1.157 273 L CA 0.246 55.052 54.840 -0.057 0.000 0.889 273 L CB -0.056 42.002 42.059 -0.001 0.000 1.158 273 L HN 0.171 nan 8.230 nan 0.000 0.473 274 Q N 2.087 121.781 119.800 -0.178 0.000 2.490 274 Q HA 0.330 4.669 4.340 -0.002 0.000 0.255 274 Q C -0.499 175.422 176.000 -0.133 0.000 0.997 274 Q CA -0.686 55.007 55.803 -0.183 0.000 0.709 274 Q CB 1.198 29.787 28.738 -0.250 0.000 1.255 274 Q HN 0.457 nan 8.270 nan 0.000 0.486 275 T N 1.844 116.360 114.554 -0.064 0.000 2.809 275 T HA 0.037 4.386 4.350 -0.002 0.000 0.283 275 T C 0.241 174.951 174.700 0.017 0.000 1.031 275 T CA 0.532 62.626 62.100 -0.011 0.000 1.135 275 T CB 0.108 68.960 68.868 -0.026 0.000 1.070 275 T HN 0.482 nan 8.240 nan 0.000 0.488 276 V N 1.808 121.775 119.914 0.087 0.000 3.156 276 V HA 0.607 4.726 4.120 -0.002 0.000 0.311 276 V C 0.500 176.655 176.094 0.101 0.000 1.208 276 V CA -0.770 61.609 62.300 0.132 0.000 1.063 276 V CB 2.346 34.359 31.823 0.318 0.000 1.098 276 V HN 0.828 nan 8.190 nan 0.000 0.452 277 D N -1.383 119.080 120.400 0.104 0.000 2.412 277 D HA 0.183 4.822 4.640 -0.002 0.000 0.298 277 D C -0.046 176.308 176.300 0.090 0.000 1.136 277 D CA 0.155 54.202 54.000 0.077 0.000 0.988 277 D CB 0.783 41.614 40.800 0.051 0.000 1.712 277 D HN 0.380 nan 8.370 nan 0.000 0.503 278 K N 1.288 121.750 120.400 0.103 0.000 2.389 278 K HA 0.447 4.766 4.320 -0.002 0.000 0.261 278 K C -0.736 175.935 176.600 0.118 0.000 1.014 278 K CA -0.568 55.779 56.287 0.101 0.000 0.920 278 K CB 1.496 34.040 32.500 0.074 0.000 1.149 278 K HN 0.220 nan 8.250 nan 0.000 0.444 279 I N -0.409 120.213 120.570 0.086 0.000 2.785 279 I HA 0.627 4.796 4.170 -0.002 0.000 0.302 279 I C -0.371 175.772 176.117 0.044 0.000 1.069 279 I CA -1.343 59.938 61.300 -0.032 0.000 1.045 279 I CB 2.005 39.875 38.000 -0.217 0.000 1.236 279 I HN 0.076 nan 8.210 nan 0.000 0.429 280 V N 2.139 122.042 119.914 -0.018 0.000 2.932 280 V HA 0.983 5.102 4.120 -0.002 0.000 0.307 280 V C -0.283 175.826 176.094 0.025 0.000 1.147 280 V CA -0.284 62.089 62.300 0.120 0.000 0.951 280 V CB 1.540 33.519 31.823 0.260 0.000 1.031 280 V HN 1.259 nan 8.190 nan 0.000 0.426 281 A N 3.009 125.843 122.820 0.024 0.000 2.568 281 A HA 0.777 5.096 4.320 -0.002 0.000 0.291 281 A C -0.859 176.621 177.584 -0.174 0.000 1.159 281 A CA -0.777 51.223 52.037 -0.062 0.000 0.679 281 A CB 1.706 20.592 19.000 -0.191 0.000 1.285 281 A HN 0.733 nan 8.150 nan 0.000 0.428 282 K N 1.778 121.947 120.400 -0.384 0.000 2.180 282 K HA 0.333 4.652 4.320 -0.002 0.000 0.250 282 K C -0.414 175.891 176.600 -0.493 0.000 1.135 282 K CA -0.396 55.432 56.287 -0.764 0.000 1.037 282 K CB -0.465 31.509 32.500 -0.877 0.000 1.624 282 K HN 0.512 nan 8.250 nan 0.000 0.382 283 I N 2.254 122.597 120.570 -0.377 0.000 3.004 283 I HA 0.113 4.282 4.170 -0.002 0.000 0.287 283 I C 0.182 176.102 176.117 -0.329 0.000 1.144 283 I CA -0.018 61.099 61.300 -0.305 0.000 1.353 283 I CB 0.508 38.425 38.000 -0.138 0.000 1.417 283 I HN 0.481 nan 8.210 nan 0.000 0.602 284 K N 4.585 124.761 120.400 -0.372 0.000 2.652 284 K HA 0.435 4.754 4.320 -0.002 0.000 0.249 284 K C -0.564 175.845 176.600 -0.319 0.000 0.986 284 K CA -0.549 55.528 56.287 -0.350 0.000 0.867 284 K CB 2.380 34.608 32.500 -0.453 0.000 1.201 284 K HN 0.591 nan 8.250 nan 0.000 0.450 285 I N -0.171 120.248 120.570 -0.251 0.000 2.779 285 I HA 0.187 4.356 4.170 -0.002 0.000 0.285 285 I C 0.694 176.607 176.117 -0.339 0.000 1.134 285 I CA -0.193 60.940 61.300 -0.278 0.000 1.398 285 I CB 1.042 38.931 38.000 -0.187 0.000 1.404 285 I HN 0.556 nan 8.210 nan 0.000 0.587 286 S N 2.402 117.920 115.700 -0.303 0.000 2.560 286 S HA -0.074 4.395 4.470 -0.002 0.000 0.276 286 S C 0.656 175.162 174.600 -0.157 0.000 1.350 286 S CA 0.252 58.394 58.200 -0.096 0.000 1.024 286 S CB 0.743 63.967 63.200 0.039 0.000 0.864 286 S HN 0.880 nan 8.310 nan 0.000 0.536 287 D N 0.475 120.943 120.400 0.113 0.000 2.228 287 D HA -0.090 4.549 4.640 -0.002 0.000 0.203 287 D C 0.289 176.509 176.300 -0.133 0.000 0.988 287 D CA 0.918 54.924 54.000 0.010 0.000 0.864 287 D CB -0.359 40.496 40.800 0.093 0.000 0.928 287 D HN 0.673 nan 8.370 nan 0.000 0.469 288 I N 1.468 122.013 120.570 -0.042 0.000 2.357 288 I HA -0.004 4.165 4.170 -0.002 0.000 0.300 288 I C -0.161 175.968 176.117 0.021 0.000 1.159 288 I CA -0.403 60.926 61.300 0.049 0.000 1.339 288 I CB -0.149 37.879 38.000 0.046 0.000 1.458 288 I HN -0.127 nan 8.210 nan 0.000 0.577 289 F N 6.202 126.191 119.950 0.065 0.000 2.588 289 F HA 0.022 4.548 4.527 -0.002 0.000 0.367 289 F C 1.485 177.331 175.800 0.078 0.000 1.228 289 F CA 0.244 58.287 58.000 0.071 0.000 1.289 289 F CB -0.532 38.502 39.000 0.057 0.000 1.738 289 F HN 0.363 nan 8.300 nan 0.000 0.680 290 K N -0.111 120.397 120.400 0.180 0.000 2.367 290 K HA 0.032 4.351 4.320 -0.002 0.000 0.194 290 K C -0.169 176.570 176.600 0.231 0.000 1.027 290 K CA 0.069 56.455 56.287 0.164 0.000 1.075 290 K CB 0.013 32.577 32.500 0.106 0.000 0.845 290 K HN 0.224 nan 8.250 nan 0.000 0.529 291 Y N 2.331 122.657 120.300 0.044 0.000 2.327 291 Y HA 0.198 4.747 4.550 -0.002 0.000 0.336 291 Y C 0.436 176.364 175.900 0.047 0.000 1.035 291 Y CA -1.867 56.250 58.100 0.027 0.000 1.165 291 Y CB 0.368 38.825 38.460 -0.006 0.000 1.181 291 Y HN -0.037 nan 8.280 nan 0.000 0.494 292 N N 4.419 123.050 118.700 -0.114 0.000 2.525 292 N HA 0.133 4.872 4.740 -0.002 0.000 0.271 292 N C -0.505 174.871 175.510 -0.223 0.000 1.194 292 N CA 0.002 52.974 53.050 -0.130 0.000 0.964 292 N CB 0.702 39.115 38.487 -0.124 0.000 1.126 292 N HN 0.733 nan 8.380 nan 0.000 0.452 293 L N 2.441 123.602 121.223 -0.104 0.000 3.029 293 L HA 0.211 4.550 4.340 -0.002 0.000 0.231 293 L C 0.049 176.872 176.870 -0.079 0.000 1.327 293 L CA -0.122 54.665 54.840 -0.090 0.000 1.166 293 L CB -0.270 41.780 42.059 -0.016 0.000 1.532 293 L HN 0.302 nan 8.230 nan 0.000 0.473 294 T N 0.944 115.424 114.554 -0.124 0.000 2.749 294 T HA 0.353 4.702 4.350 -0.002 0.000 0.287 294 T C -2.243 172.402 174.700 -0.092 0.000 0.970 294 T CA -1.279 60.772 62.100 -0.083 0.000 0.980 294 T CB 1.732 70.553 68.868 -0.079 0.000 0.924 294 T HN 0.042 nan 8.240 nan 0.000 0.456 295 P HA 0.088 nan 4.420 nan 0.000 0.270 295 P C -0.540 176.724 177.300 -0.060 0.000 1.227 295 P CA -0.255 62.825 63.100 -0.034 0.000 0.788 295 P CB 0.253 31.975 31.700 0.037 0.000 0.926 296 K N 0.523 120.871 120.400 -0.087 0.000 6.121 296 K HA -0.189 4.130 4.320 -0.002 0.000 0.674 296 K C -0.727 175.815 176.600 -0.096 0.000 2.018 296 K CA 0.894 57.125 56.287 -0.094 0.000 1.539 296 K CB -0.940 31.530 32.500 -0.051 0.000 1.825 296 K HN 0.467 nan 8.250 nan 0.000 0.297 297 M N 2.507 122.036 119.600 -0.118 0.000 2.365 297 M HA 0.189 4.668 4.480 -0.002 0.000 0.287 297 M C -0.608 175.647 176.300 -0.075 0.000 1.154 297 M CA -0.955 54.292 55.300 -0.089 0.000 0.941 297 M CB 2.140 34.675 32.600 -0.108 0.000 1.704 297 M HN 0.091 nan 8.290 nan 0.000 0.479 298 K N 3.480 123.851 120.400 -0.049 0.000 2.150 298 K HA 0.363 4.682 4.320 -0.002 0.000 0.261 298 K C -0.328 176.233 176.600 -0.065 0.000 1.127 298 K CA -0.033 56.216 56.287 -0.063 0.000 0.989 298 K CB -0.261 32.205 32.500 -0.057 0.000 1.475 298 K HN 0.619 nan 8.250 nan 0.000 0.391 299 V N -0.506 119.375 119.914 -0.053 0.000 3.547 299 V HA 0.526 4.645 4.120 -0.002 0.000 0.289 299 V C -0.378 175.621 176.094 -0.158 0.000 1.226 299 V CA -0.828 61.476 62.300 0.006 0.000 0.966 299 V CB 0.803 32.718 31.823 0.155 0.000 1.255 299 V HN 0.570 nan 8.190 nan 0.000 0.466 300 H N 0.040 119.171 119.070 0.101 0.000 2.823 300 H HA 0.743 5.298 4.556 -0.002 0.000 0.332 300 H C -0.849 174.541 175.328 0.104 0.000 0.980 300 H CA -0.226 55.874 56.048 0.087 0.000 1.286 300 H CB 1.528 31.319 29.762 0.049 0.000 1.541 300 H HN 0.738 nan 8.280 nan 0.000 0.521 301 L N 2.658 124.005 121.223 0.206 0.000 2.360 301 L HA 0.518 4.857 4.340 -0.002 0.000 0.271 301 L C -0.662 176.261 176.870 0.088 0.000 1.057 301 L CA -0.316 54.600 54.840 0.126 0.000 0.803 301 L CB 1.013 43.125 42.059 0.088 0.000 1.207 301 L HN 0.664 nan 8.230 nan 0.000 0.445 302 N N 3.296 122.022 118.700 0.043 0.000 2.558 302 N HA 0.343 5.082 4.740 -0.002 0.000 0.285 302 N C -1.606 173.928 175.510 0.039 0.000 1.112 302 N CA -0.225 52.856 53.050 0.052 0.000 0.857 302 N CB 2.181 40.706 38.487 0.063 0.000 1.376 302 N HN 0.414 nan 8.380 nan 0.000 0.526 303 V N 0.650 120.581 119.914 0.029 0.000 3.046 303 V HA 0.795 4.914 4.120 -0.002 0.000 0.316 303 V C 1.241 177.352 176.094 0.029 0.000 1.104 303 V CA 0.852 63.166 62.300 0.023 0.000 1.006 303 V CB 1.337 33.165 31.823 0.008 0.000 1.058 303 V HN 0.861 nan 8.190 nan 0.000 0.440 304 G N 3.605 112.417 108.800 0.020 0.000 4.608 304 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.352 304 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.352 304 G C 0.650 175.558 174.900 0.013 0.000 1.395 304 G CA 1.460 46.571 45.100 0.018 0.000 1.148 304 G HN 1.415 nan 8.290 nan 0.000 0.804 305 M N -1.445 118.174 119.600 0.031 0.000 4.364 305 M HA 0.431 4.910 4.480 -0.002 0.000 0.583 305 M C -0.889 175.440 176.300 0.048 0.000 1.913 305 M CA -0.199 55.121 55.300 0.034 0.000 0.635 305 M CB 0.475 33.098 32.600 0.038 0.000 1.726 305 M HN 0.385 nan 8.290 nan 0.000 0.652 306 L N 1.784 123.040 121.223 0.055 0.000 2.342 306 L HA 0.720 5.059 4.340 -0.002 0.000 0.271 306 L C -0.518 176.394 176.870 0.070 0.000 1.008 306 L CA -0.734 54.146 54.840 0.067 0.000 0.818 306 L CB 1.728 43.837 42.059 0.083 0.000 1.296 306 L HN 0.281 nan 8.230 nan 0.000 0.427 307 I N 2.187 122.803 120.570 0.075 0.000 2.395 307 I HA 0.716 4.885 4.170 -0.002 0.000 0.289 307 I C -1.108 175.084 176.117 0.125 0.000 1.023 307 I CA -0.450 60.907 61.300 0.095 0.000 1.350 307 I CB 1.337 39.381 38.000 0.074 0.000 1.409 307 I HN 0.254 nan 8.210 nan 0.000 0.507 308 V N 5.940 125.942 119.914 0.147 0.000 2.711 308 V HA 0.406 4.525 4.120 -0.002 0.000 0.304 308 V C -2.211 173.945 176.094 0.104 0.000 1.097 308 V CA -1.293 61.083 62.300 0.126 0.000 0.906 308 V CB 1.885 33.765 31.823 0.094 0.000 1.015 308 V HN 0.689 nan 8.190 nan 0.000 0.427 309 P HA 0.617 nan 4.420 nan 0.000 0.285 309 P C -0.083 177.208 177.300 -0.015 0.000 1.282 309 P CA 0.561 63.588 63.100 -0.122 0.000 0.778 309 P CB 0.641 32.250 31.700 -0.152 0.000 1.222 310 A N -2.562 120.238 122.820 -0.033 0.000 3.565 310 A HA 0.503 4.822 4.320 -0.002 0.000 0.253 310 A C -1.797 175.769 177.584 -0.029 0.000 0.988 310 A CA 0.028 52.078 52.037 0.022 0.000 0.543 310 A CB -0.266 18.817 19.000 0.138 0.000 1.714 310 A HN 0.491 nan 8.150 nan 0.000 0.847 311 V N -3.676 116.206 119.914 -0.053 0.000 2.924 311 V HA 0.880 4.999 4.120 -0.002 0.000 0.300 311 V C -0.214 175.672 176.094 -0.347 0.000 1.227 311 V CA -0.193 62.010 62.300 -0.161 0.000 0.954 311 V CB 0.732 32.487 31.823 -0.114 0.000 1.055 311 V HN 2.586 nan 8.190 nan 0.000 0.429 312 A N 2.531 125.062 122.820 -0.481 0.000 2.330 312 A HA 1.000 5.319 4.320 -0.002 0.000 0.329 312 A C -0.437 176.958 177.584 -0.316 0.000 1.135 312 A CA -0.775 50.854 52.037 -0.679 0.000 0.817 312 A CB 2.104 20.573 19.000 -0.886 0.000 1.269 312 A HN 1.865 nan 8.150 nan 0.000 0.469 313 V N 2.346 122.134 119.914 -0.211 0.000 3.020 313 V HA 0.202 4.321 4.120 -0.002 0.000 0.275 313 V C -2.521 173.612 176.094 0.066 0.000 0.868 313 V CA -0.900 61.369 62.300 -0.053 0.000 1.087 313 V CB 0.566 32.380 31.823 -0.015 0.000 0.954 313 V HN 0.881 nan 8.190 nan 0.000 0.495 314 P HA 0.126 nan 4.420 nan 0.000 0.272 314 P C -0.642 176.765 177.300 0.178 0.000 1.210 314 P CA 0.672 63.774 63.100 0.002 0.000 0.789 314 P CB 0.578 32.252 31.700 -0.043 0.000 0.849 315 F N -2.952 117.044 119.950 0.077 0.000 2.843 315 F HA 0.532 5.058 4.527 -0.002 0.000 0.323 315 F C -1.439 174.433 175.800 0.120 0.000 1.142 315 F CA -1.326 56.719 58.000 0.076 0.000 0.925 315 F CB 0.684 39.714 39.000 0.050 0.000 1.277 315 F HN 0.459 nan 8.300 nan 0.000 0.446 316 K N 1.316 121.934 120.400 0.365 0.000 2.316 316 K HA 0.699 5.018 4.320 -0.002 0.000 0.234 316 K C -1.624 175.148 176.600 0.286 0.000 1.054 316 K CA -1.207 55.244 56.287 0.274 0.000 0.879 316 K CB 2.592 35.199 32.500 0.179 0.000 1.252 316 K HN 0.801 nan 8.250 nan 0.000 0.471 317 K N 1.591 122.068 120.400 0.128 0.000 2.521 317 K HA 0.299 4.618 4.320 -0.002 0.000 0.248 317 K C -1.777 174.811 176.600 -0.020 0.000 0.978 317 K CA -0.633 55.645 56.287 -0.015 0.000 0.947 317 K CB 1.404 33.776 32.500 -0.213 0.000 1.165 317 K HN 0.496 nan 8.250 nan 0.000 0.445 318 V N 2.473 122.348 119.914 -0.065 0.000 2.735 318 V HA 0.427 4.546 4.120 -0.002 0.000 0.310 318 V C -0.407 175.480 176.094 -0.345 0.000 1.061 318 V CA -0.805 61.435 62.300 -0.100 0.000 0.913 318 V CB 2.206 34.044 31.823 0.025 0.000 1.005 318 V HN 0.703 nan 8.190 nan 0.000 0.428 319 T N 4.642 119.023 114.554 -0.288 0.000 2.797 319 T HA 0.622 4.971 4.350 -0.002 0.000 0.279 319 T C 0.006 174.547 174.700 -0.266 0.000 0.991 319 T CA -0.086 61.775 62.100 -0.400 0.000 0.979 319 T CB 0.999 69.755 68.868 -0.187 0.000 0.943 319 T HN 0.679 nan 8.240 nan 0.000 0.444 320 F N -1.138 118.815 119.950 0.006 0.000 2.953 320 F HA 0.518 5.044 4.527 -0.001 0.000 0.382 320 F C 1.092 176.894 175.800 0.003 0.000 0.965 320 F CA -0.740 57.264 58.000 0.006 0.000 1.081 320 F CB 0.064 39.069 39.000 0.008 0.000 1.132 320 F HN 0.597 nan 8.300 nan 0.000 0.567 321 G N 0.558 109.510 108.800 0.253 0.000 4.250 321 G HA2 0.337 4.296 3.960 -0.002 0.000 0.295 321 G HA3 0.337 4.296 3.960 -0.002 0.000 0.295 321 G C 0.680 175.609 174.900 0.048 0.000 1.081 321 G CA -0.113 45.105 45.100 0.195 0.000 0.854 321 G HN 0.026 nan 8.290 nan 0.000 0.524 322 K N -0.673 119.724 120.400 -0.005 0.000 3.610 322 K HA -0.152 4.167 4.320 -0.002 0.000 0.283 322 K C -0.032 176.525 176.600 -0.072 0.000 1.210 322 K CA 1.420 57.689 56.287 -0.030 0.000 1.026 322 K CB -1.644 30.853 32.500 -0.005 0.000 1.295 322 K HN 0.447 nan 8.250 nan 0.000 0.468 323 T N 1.999 116.482 114.554 -0.117 0.000 2.791 323 T HA 0.314 4.663 4.350 -0.002 0.000 0.288 323 T C 0.271 174.807 174.700 -0.274 0.000 0.999 323 T CA -0.547 61.465 62.100 -0.148 0.000 0.952 323 T CB 1.379 70.189 68.868 -0.096 0.000 0.938 323 T HN 0.025 nan 8.240 nan 0.000 0.444 324 E N 1.306 121.371 120.200 -0.225 0.000 2.405 324 E HA 0.028 4.377 4.350 -0.002 0.000 0.194 324 E C 0.474 176.932 176.600 -0.236 0.000 1.149 324 E CA -0.162 56.086 56.400 -0.254 0.000 0.933 324 E CB -0.368 29.231 29.700 -0.169 0.000 1.028 324 E HN 0.688 nan 8.360 nan 0.000 0.487 325 E N 1.634 121.696 120.200 -0.231 0.000 3.513 325 E HA -0.217 4.132 4.350 -0.002 0.000 0.295 325 E C -0.803 175.707 176.600 -0.150 0.000 0.838 325 E CA 0.100 56.403 56.400 -0.161 0.000 0.995 325 E CB 0.158 29.799 29.700 -0.098 0.000 0.968 325 E HN 0.255 nan 8.360 nan 0.000 0.532 326 N N 4.412 122.994 118.700 -0.197 0.000 2.412 326 N HA 0.079 4.818 4.740 -0.002 0.000 0.279 326 N C -0.784 174.654 175.510 -0.120 0.000 1.287 326 N CA 0.383 53.256 53.050 -0.295 0.000 0.948 326 N CB 0.122 38.245 38.487 -0.607 0.000 1.255 326 N HN 0.294 nan 8.380 nan 0.000 0.485 327 I N 3.153 123.742 120.570 0.033 0.000 2.315 327 I HA 0.222 4.391 4.170 -0.002 0.000 0.291 327 I C 0.515 176.746 176.117 0.191 0.000 1.006 327 I CA -0.978 60.390 61.300 0.114 0.000 1.265 327 I CB 0.553 38.644 38.000 0.151 0.000 1.387 327 I HN 0.246 nan 8.210 nan 0.000 0.475 328 I N 5.824 126.489 120.570 0.158 0.000 3.543 328 I HA -0.128 4.041 4.170 -0.002 0.000 0.262 328 I C 0.371 176.585 176.117 0.161 0.000 1.301 328 I CA -0.059 61.351 61.300 0.183 0.000 1.242 328 I CB -0.017 38.062 38.000 0.132 0.000 1.402 328 I HN 0.382 nan 8.210 nan 0.000 0.671 329 L N 1.542 122.842 121.223 0.129 0.000 2.525 329 L HA 0.130 4.469 4.340 -0.002 0.000 0.278 329 L C 0.876 177.790 176.870 0.074 0.000 1.218 329 L CA -0.021 54.872 54.840 0.088 0.000 0.878 329 L CB -0.373 41.717 42.059 0.052 0.000 1.127 329 L HN 0.663 nan 8.230 nan 0.000 0.492 330 N N 1.580 120.322 118.700 0.069 0.000 2.336 330 N HA -0.082 4.657 4.740 -0.002 0.000 0.189 330 N C 0.719 176.252 175.510 0.038 0.000 1.113 330 N CA 0.564 53.648 53.050 0.056 0.000 0.858 330 N CB -0.254 38.270 38.487 0.062 0.000 0.970 330 N HN 1.079 nan 8.380 nan 0.000 0.471 331 E N -2.411 117.810 120.200 0.035 0.000 4.129 331 E HA -0.225 4.124 4.350 -0.002 0.000 0.354 331 E C -1.389 175.224 176.600 0.023 0.000 0.673 331 E CA 0.717 57.131 56.400 0.023 0.000 1.347 331 E CB -1.656 28.053 29.700 0.015 0.000 1.722 331 E HN 0.094 nan 8.360 nan 0.000 0.410 332 V N 1.952 121.884 119.914 0.029 0.000 2.487 332 V HA 0.515 4.634 4.120 -0.002 0.000 0.298 332 V C 0.091 176.214 176.094 0.050 0.000 1.028 332 V CA -0.694 61.619 62.300 0.021 0.000 0.860 332 V CB 1.487 33.312 31.823 0.004 0.000 0.991 332 V HN 0.295 nan 8.190 nan 0.000 0.427 333 I N 6.567 127.183 120.570 0.076 0.000 2.270 333 I HA 0.210 4.379 4.170 -0.002 0.000 0.300 333 I C 0.632 176.836 176.117 0.145 0.000 1.186 333 I CA 0.391 61.788 61.300 0.162 0.000 1.431 333 I CB 0.194 38.422 38.000 0.379 0.000 1.485 333 I HN 0.514 nan 8.210 nan 0.000 0.650 334 S N 3.354 119.111 115.700 0.094 0.000 2.565 334 S HA 0.175 4.644 4.470 -0.002 0.000 0.274 334 S C 1.609 176.266 174.600 0.096 0.000 1.309 334 S CA -0.282 57.963 58.200 0.076 0.000 1.043 334 S CB 1.679 64.913 63.200 0.056 0.000 0.939 334 S HN 0.816 nan 8.310 nan 0.000 0.504 335 G N 3.054 111.911 108.800 0.095 0.000 2.550 335 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.222 335 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.222 335 G C 0.557 175.487 174.900 0.051 0.000 1.113 335 G CA 0.798 45.950 45.100 0.086 0.000 0.748 335 G HN 0.600 nan 8.290 nan 0.000 0.585 336 N N 0.901 119.631 118.700 0.051 0.000 2.483 336 N HA 0.278 5.017 4.740 -0.002 0.000 0.269 336 N C 0.454 175.991 175.510 0.046 0.000 1.209 336 N CA -0.438 52.640 53.050 0.045 0.000 0.969 336 N CB 0.566 39.089 38.487 0.059 0.000 1.173 336 N HN 0.212 nan 8.380 nan 0.000 0.475 342 F N 1.223 121.200 119.950 0.046 0.000 2.385 342 F HA 0.535 5.061 4.527 -0.002 0.000 0.336 342 F C 1.033 176.838 175.800 0.007 0.000 1.100 342 F CA 0.143 58.152 58.000 0.015 0.000 1.116 342 F CB 1.674 40.673 39.000 -0.002 0.000 1.166 342 F HN 0.543 nan 8.300 nan 0.000 0.511 343 E N 4.496 124.770 120.200 0.123 0.000 3.108 343 E HA 0.204 4.553 4.350 -0.002 0.000 0.228 343 E C -0.768 175.876 176.600 0.074 0.000 1.176 343 E CA -0.333 56.111 56.400 0.074 0.000 0.881 343 E CB 1.127 30.829 29.700 0.003 0.000 1.354 343 E HN 0.501 nan 8.360 nan 0.000 0.400 344 L N 2.466 123.755 121.223 0.111 0.000 2.559 344 L HA -0.104 4.235 4.340 -0.002 0.000 0.282 344 L C 1.812 178.714 176.870 0.053 0.000 1.232 344 L CA 0.760 55.654 54.840 0.090 0.000 0.885 344 L CB 0.355 42.469 42.059 0.092 0.000 1.131 344 L HN 0.579 nan 8.230 nan 0.000 0.498 345 E N 1.292 121.515 120.200 0.039 0.000 2.478 345 E HA 0.060 4.409 4.350 -0.002 0.000 0.194 345 E C -0.119 176.500 176.600 0.031 0.000 1.045 345 E CA 0.240 56.654 56.400 0.025 0.000 0.868 345 E CB 0.389 30.096 29.700 0.012 0.000 0.885 345 E HN 0.657 nan 8.360 nan 0.000 0.505 346 E N 0.555 120.781 120.200 0.043 0.000 2.410 346 E HA 0.356 4.705 4.350 -0.002 0.000 0.269 346 E C -0.936 175.690 176.600 0.043 0.000 0.937 346 E CA -1.036 55.390 56.400 0.043 0.000 0.793 346 E CB 1.825 31.558 29.700 0.056 0.000 1.314 346 E HN -0.074 nan 8.360 nan 0.000 0.447 347 K N 1.218 121.636 120.400 0.031 0.000 2.183 347 K HA 0.506 4.825 4.320 -0.002 0.000 0.274 347 K C -0.941 175.675 176.600 0.027 0.000 1.009 347 K CA -0.432 55.870 56.287 0.026 0.000 0.888 347 K CB 1.511 34.012 32.500 0.002 0.000 1.078 347 K HN 0.171 nan 8.250 nan 0.000 0.459 348 V N 3.652 123.593 119.914 0.046 0.000 2.888 348 V HA 0.268 4.387 4.120 -0.002 0.000 0.309 348 V C -0.010 176.120 176.094 0.061 0.000 1.114 348 V CA -1.176 61.153 62.300 0.048 0.000 0.940 348 V CB 1.970 33.829 31.823 0.060 0.000 1.021 348 V HN 0.579 nan 8.190 nan 0.000 0.426 349 L N 2.478 123.726 121.223 0.042 0.000 2.474 349 L HA 0.751 5.090 4.340 -0.002 0.000 0.259 349 L C 0.524 177.452 176.870 0.096 0.000 1.232 349 L CA 0.821 55.688 54.840 0.045 0.000 0.821 349 L CB 0.525 42.596 42.059 0.020 0.000 1.108 349 L HN 1.117 nan 8.230 nan 0.000 0.495 350 A N 0.630 123.521 122.820 0.118 0.000 2.613 350 A HA 0.352 4.671 4.320 -0.002 0.000 0.303 350 A C -0.770 176.961 177.584 0.245 0.000 0.915 350 A CA -0.581 51.569 52.037 0.189 0.000 0.654 350 A CB 0.396 19.541 19.000 0.242 0.000 1.280 350 A HN 0.719 nan 8.150 nan 0.000 0.407 351 E N 0.240 120.596 120.200 0.260 0.000 2.469 351 E HA 0.794 5.143 4.350 -0.002 0.000 0.246 351 E C -0.637 176.201 176.600 0.397 0.000 0.969 351 E CA -0.661 55.897 56.400 0.263 0.000 0.881 351 E CB 1.690 31.511 29.700 0.202 0.000 1.320 351 E HN 0.737 nan 8.360 nan 0.000 0.421 352 V N -0.025 120.081 119.914 0.320 0.000 2.997 352 V HA 0.406 4.525 4.120 -0.002 0.000 0.311 352 V C 0.817 176.989 176.094 0.130 0.000 1.066 352 V CA 0.382 62.851 62.300 0.282 0.000 1.039 352 V CB 1.028 33.013 31.823 0.269 0.000 1.081 352 V HN 1.021 nan 8.190 nan 0.000 0.467 353 G N 1.586 110.429 108.800 0.070 0.000 2.221 353 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.265 353 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.265 353 G C -0.187 174.731 174.900 0.030 0.000 1.041 353 G CA 0.200 45.321 45.100 0.036 0.000 0.807 353 G HN 0.736 nan 8.290 nan 0.000 0.502 354 D N 0.546 120.961 120.400 0.026 0.000 2.460 354 D HA 0.235 4.874 4.640 -0.002 0.000 0.232 354 D C 0.890 177.206 176.300 0.026 0.000 1.079 354 D CA -0.547 53.470 54.000 0.029 0.000 0.864 354 D CB 0.724 41.550 40.800 0.043 0.000 1.048 354 D HN 0.313 nan 8.370 nan 0.000 0.523 355 R N 1.017 121.565 120.500 0.081 0.000 2.494 355 R HA 0.113 4.452 4.340 -0.002 0.000 0.291 355 R C -0.000 176.410 176.300 0.184 0.000 0.953 355 R CA 0.201 56.398 56.100 0.161 0.000 1.098 355 R CB 0.481 31.006 30.300 0.375 0.000 0.911 355 R HN 0.178 nan 8.270 nan 0.000 0.407 356 V N 4.365 124.318 119.914 0.065 0.000 2.815 356 V HA 0.405 4.524 4.120 -0.002 0.000 0.314 356 V C -0.405 175.692 176.094 0.005 0.000 1.064 356 V CA -1.059 61.255 62.300 0.023 0.000 0.952 356 V CB 1.895 33.631 31.823 -0.145 0.000 1.020 356 V HN 0.495 nan 8.190 nan 0.000 0.439 357 L N 4.005 125.248 121.223 0.033 0.000 2.325 357 L HA 0.648 4.987 4.340 -0.002 0.000 0.281 357 L C -0.636 176.208 176.870 -0.044 0.000 1.004 357 L CA -0.131 54.685 54.840 -0.039 0.000 0.823 357 L CB 1.286 43.365 42.059 0.034 0.000 1.236 357 L HN 0.710 nan 8.230 nan 0.000 0.415 358 I N 5.091 125.617 120.570 -0.074 0.000 2.331 358 I HA 0.498 4.667 4.170 -0.002 0.000 0.292 358 I C 0.142 176.242 176.117 -0.027 0.000 0.998 358 I CA 0.143 61.449 61.300 0.010 0.000 1.267 358 I CB 1.238 39.307 38.000 0.115 0.000 1.386 358 I HN 0.896 nan 8.210 nan 0.000 0.476 359 T N 4.026 118.604 114.554 0.041 0.000 2.797 359 T HA 0.584 4.933 4.350 -0.002 0.000 0.267 359 T C 0.113 174.855 174.700 0.070 0.000 0.986 359 T CA -0.652 61.450 62.100 0.003 0.000 0.999 359 T CB 1.478 70.331 68.868 -0.025 0.000 1.508 359 T HN 0.676 nan 8.240 nan 0.000 0.595 360 R N 0.075 120.589 120.500 0.024 0.000 2.410 360 R HA 0.264 4.603 4.340 -0.002 0.000 0.288 360 R C 1.307 177.589 176.300 -0.030 0.000 1.023 360 R CA 0.295 56.445 56.100 0.084 0.000 1.161 360 R CB -1.085 29.258 30.300 0.071 0.000 1.390 360 R HN 0.704 nan 8.270 nan 0.000 0.703 361 L N -1.223 119.901 121.223 -0.165 0.000 2.081 361 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 361 L C 1.277 178.064 176.870 -0.138 0.000 1.080 361 L CA 2.089 56.815 54.840 -0.189 0.000 0.754 361 L CB -0.663 41.234 42.059 -0.269 0.000 0.893 361 L HN 0.245 nan 8.230 nan 0.000 0.433 362 D N 1.552 121.879 120.400 -0.123 0.000 2.248 362 D HA -0.260 4.379 4.640 -0.002 0.000 0.191 362 D C 1.308 177.610 176.300 0.004 0.000 1.013 362 D CA 1.481 55.483 54.000 0.003 0.000 0.883 362 D CB -0.760 40.138 40.800 0.163 0.000 0.915 362 D HN 0.501 nan 8.370 nan 0.000 0.448 363 L N 1.163 122.389 121.223 0.004 0.000 2.425 363 L HA 0.176 4.515 4.340 -0.002 0.000 0.225 363 L C -1.741 175.119 176.870 -0.016 0.000 1.222 363 L CA -1.597 53.246 54.840 0.005 0.000 0.832 363 L CB -0.513 41.553 42.059 0.012 0.000 1.238 363 L HN -0.052 nan 8.230 nan 0.000 0.533 364 P HA 0.078 nan 4.420 nan 0.000 0.275 364 P C -2.299 174.987 177.300 -0.024 0.000 1.227 364 P CA -1.472 61.622 63.100 -0.010 0.000 0.781 364 P CB 0.462 32.166 31.700 0.007 0.000 0.906 365 P HA -0.070 nan 4.420 nan 0.000 0.234 365 P C 1.046 178.343 177.300 -0.004 0.000 1.167 365 P CA 1.008 64.077 63.100 -0.051 0.000 0.763 365 P CB -0.283 31.371 31.700 -0.077 0.000 0.835 366 T N -0.983 113.581 114.554 0.017 0.000 3.118 366 T HA 0.049 4.398 4.350 -0.002 0.000 0.260 366 T C 0.700 175.413 174.700 0.021 0.000 1.139 366 T CA 0.982 63.104 62.100 0.037 0.000 1.085 366 T CB -0.115 68.777 68.868 0.039 0.000 0.934 366 T HN 0.221 nan 8.240 nan 0.000 0.518 367 T N 0.972 115.528 114.554 0.004 0.000 2.906 367 T HA 0.542 4.891 4.350 -0.002 0.000 0.295 367 T C -0.337 174.352 174.700 -0.019 0.000 1.075 367 T CA -0.902 61.197 62.100 -0.001 0.000 1.005 367 T CB 1.662 70.533 68.868 0.006 0.000 1.136 367 T HN 0.019 nan 8.240 nan 0.000 0.498 368 L N 1.924 123.136 121.223 -0.019 0.000 2.667 368 L HA 0.028 4.367 4.340 -0.002 0.000 0.296 368 L C 0.846 177.689 176.870 -0.045 0.000 1.252 368 L CA 0.783 55.603 54.840 -0.034 0.000 0.891 368 L CB -0.068 41.978 42.059 -0.022 0.000 1.141 368 L HN 0.515 nan 8.230 nan 0.000 0.501 369 R N 5.010 125.468 120.500 -0.070 0.000 2.684 369 R HA 0.583 4.922 4.340 -0.002 0.000 0.252 369 R C -1.105 175.137 176.300 -0.097 0.000 1.628 369 R CA -0.239 55.815 56.100 -0.077 0.000 1.622 369 R CB 0.611 30.861 30.300 -0.085 0.000 1.418 369 R HN 0.534 nan 8.270 nan 0.000 0.697 373 H N -0.841 117.972 119.070 -0.429 0.000 6.156 373 H HA 0.302 4.857 4.556 -0.002 0.000 0.882 373 H C 0.401 175.528 175.328 -0.335 0.000 1.982 373 H CA -0.116 55.635 56.048 -0.495 0.000 1.433 373 H CB -0.574 28.764 29.762 -0.708 0.000 4.558 373 H HN 1.179 nan 8.280 nan 0.000 0.682 374 G N 1.107 109.810 108.800 -0.161 0.000 2.529 374 G HA2 0.379 4.338 3.960 -0.002 0.000 0.277 374 G HA3 0.379 4.338 3.960 -0.002 0.000 0.277 374 G C -0.133 174.661 174.900 -0.177 0.000 1.383 374 G CA 0.058 45.025 45.100 -0.223 0.000 1.050 374 G HN 0.600 nan 8.290 nan 0.000 0.526 375 L N -0.847 120.268 121.223 -0.180 0.000 3.305 375 L HA 0.205 4.544 4.340 -0.002 0.000 0.215 375 L C -0.065 176.724 176.870 -0.136 0.000 1.032 375 L CA -0.463 54.303 54.840 -0.124 0.000 1.264 375 L CB -0.396 41.569 42.059 -0.157 0.000 1.536 375 L HN 0.559 nan 8.230 nan 0.000 0.685 376 I N 3.176 123.663 120.570 -0.138 0.000 3.352 376 I HA -0.205 3.964 4.170 -0.002 0.000 0.344 376 I C 1.077 177.134 176.117 -0.100 0.000 1.229 376 I CA 0.772 61.968 61.300 -0.172 0.000 1.458 376 I CB 0.382 38.263 38.000 -0.198 0.000 1.321 376 I HN 0.690 nan 8.210 nan 0.000 0.494 377 E N 5.501 125.648 120.200 -0.088 0.000 2.134 377 E HA 0.170 4.519 4.350 -0.002 0.000 0.194 377 E C -0.110 176.519 176.600 0.049 0.000 0.937 377 E CA 0.844 57.261 56.400 0.027 0.000 0.874 377 E CB 0.435 30.221 29.700 0.144 0.000 0.853 377 E HN 0.659 nan 8.360 nan 0.000 0.471 378 E N -0.647 119.553 120.200 0.001 0.000 2.375 378 E HA 0.292 4.641 4.350 -0.002 0.000 0.280 378 E C -1.447 175.137 176.600 -0.027 0.000 0.972 378 E CA -0.397 56.046 56.400 0.071 0.000 0.782 378 E CB 1.561 31.338 29.700 0.129 0.000 1.229 378 E HN -0.137 nan 8.360 nan 0.000 0.439 379 F N 2.220 122.202 119.950 0.054 0.000 2.334 379 F HA 0.424 4.950 4.527 -0.001 0.000 0.365 379 F C -0.021 175.803 175.800 0.040 0.000 1.124 379 F CA -0.453 57.575 58.000 0.047 0.000 1.166 379 F CB 0.436 39.453 39.000 0.030 0.000 1.355 379 F HN 0.037 nan 8.300 nan 0.000 0.532 380 K N 3.423 123.923 120.400 0.166 0.000 2.525 380 K HA 0.476 4.795 4.320 -0.002 0.000 0.254 380 K C -2.983 173.661 176.600 0.074 0.000 0.934 380 K CA -1.930 54.421 56.287 0.107 0.000 0.802 380 K CB 2.611 35.156 32.500 0.074 0.000 1.295 380 K HN 0.120 nan 8.250 nan 0.000 0.433 381 P HA 0.200 nan 4.420 nan 0.000 0.276 381 P C 0.355 177.645 177.300 -0.016 0.000 1.252 381 P CA -0.636 62.474 63.100 0.017 0.000 0.802 381 P CB 0.473 32.175 31.700 0.003 0.000 1.035 382 I N 0.181 120.724 120.570 -0.045 0.000 2.567 382 I HA -0.216 3.953 4.170 -0.002 0.000 0.257 382 I C 2.167 178.230 176.117 -0.090 0.000 1.184 382 I CA 1.346 62.594 61.300 -0.086 0.000 1.451 382 I CB -1.187 36.737 38.000 -0.126 0.000 1.089 382 I HN 0.409 nan 8.210 nan 0.000 0.441 383 K N 1.018 121.374 120.400 -0.073 0.000 2.077 383 K HA -0.305 4.014 4.320 -0.002 0.000 0.213 383 K C 1.790 178.362 176.600 -0.047 0.000 1.051 383 K CA 2.209 58.462 56.287 -0.058 0.000 0.929 383 K CB -0.239 32.237 32.500 -0.041 0.000 0.715 383 K HN 0.336 nan 8.250 nan 0.000 0.451 384 D N -0.052 120.322 120.400 -0.044 0.000 2.328 384 D HA -0.007 4.632 4.640 -0.002 0.000 0.226 384 D C -0.703 175.553 176.300 -0.074 0.000 1.066 384 D CA 0.139 54.112 54.000 -0.044 0.000 0.861 384 D CB 0.260 41.044 40.800 -0.028 0.000 0.912 384 D HN 0.038 nan 8.370 nan 0.000 0.521 385 L N 2.204 123.366 121.223 -0.102 0.000 2.280 385 L HA 0.187 4.526 4.340 -0.002 0.000 0.287 385 L C 0.761 177.551 176.870 -0.133 0.000 1.023 385 L CA -0.363 54.375 54.840 -0.170 0.000 0.819 385 L CB 1.069 42.968 42.059 -0.267 0.000 1.212 385 L HN -0.071 nan 8.230 nan 0.000 0.420 386 N N 2.595 121.225 118.700 -0.117 0.000 2.627 386 N HA -0.095 4.644 4.740 -0.002 0.000 0.196 386 N C 0.536 176.016 175.510 -0.049 0.000 1.268 386 N CA -0.242 52.772 53.050 -0.060 0.000 0.904 386 N CB -0.840 37.618 38.487 -0.049 0.000 1.016 386 N HN 0.550 nan 8.380 nan 0.000 0.448 387 I N -1.488 119.017 120.570 -0.107 0.000 2.877 387 I HA -0.291 3.878 4.170 -0.002 0.000 0.151 387 I C -0.212 175.927 176.117 0.037 0.000 0.911 387 I CA 0.485 61.742 61.300 -0.073 0.000 2.705 387 I CB -1.567 36.402 38.000 -0.052 0.000 0.703 387 I HN 0.115 nan 8.210 nan 0.000 0.389 388 K N 4.303 124.720 120.400 0.028 0.000 2.244 388 K HA 0.504 4.823 4.320 -0.002 0.000 0.260 388 K C 0.144 176.785 176.600 0.069 0.000 0.951 388 K CA -1.257 55.063 56.287 0.056 0.000 0.826 388 K CB 1.994 34.523 32.500 0.049 0.000 1.108 388 K HN 0.433 nan 8.250 nan 0.000 0.433 389 K N 1.295 121.733 120.400 0.063 0.000 2.219 389 K HA -0.022 4.297 4.320 -0.002 0.000 0.258 389 K C -0.106 176.530 176.600 0.060 0.000 1.008 389 K CA 0.024 56.349 56.287 0.063 0.000 0.928 389 K CB 0.712 33.236 32.500 0.041 0.000 0.983 389 K HN 0.359 nan 8.250 nan 0.000 0.484 390 E N 2.708 122.945 120.200 0.061 0.000 2.427 390 E HA 0.168 4.517 4.350 -0.002 0.000 0.259 390 E C -1.385 175.218 176.600 0.006 0.000 1.267 390 E CA -0.421 56.002 56.400 0.038 0.000 1.425 390 E CB -0.009 29.728 29.700 0.061 0.000 1.482 390 E HN 0.381 nan 8.360 nan 0.000 0.460 391 V N 3.631 123.544 119.914 -0.003 0.000 2.421 391 V HA 0.078 4.198 4.120 -0.002 0.000 0.271 391 V C -0.125 175.953 176.094 -0.026 0.000 1.031 391 V CA -0.039 62.252 62.300 -0.014 0.000 1.032 391 V CB 0.235 32.047 31.823 -0.018 0.000 1.009 391 V HN 0.427 nan 8.190 nan 0.000 0.477 392 L N 6.367 127.575 121.223 -0.025 0.000 2.316 392 L HA 0.532 4.871 4.340 -0.002 0.000 0.280 392 L C -0.002 176.852 176.870 -0.026 0.000 1.006 392 L CA -0.314 54.507 54.840 -0.032 0.000 0.836 392 L CB 1.518 43.556 42.059 -0.034 0.000 1.221 392 L HN 0.549 nan 8.230 nan 0.000 0.418 393 R N 2.413 122.896 120.500 -0.027 0.000 2.254 393 R HA 0.535 4.874 4.340 -0.002 0.000 0.318 393 R C -0.584 175.702 176.300 -0.023 0.000 1.031 393 R CA -0.218 55.868 56.100 -0.023 0.000 0.905 393 R CB 0.771 31.057 30.300 -0.023 0.000 1.050 393 R HN 0.522 nan 8.270 nan 0.000 0.456 394 E N 1.320 121.508 120.200 -0.021 0.000 2.263 394 E HA 0.797 5.146 4.350 -0.002 0.000 0.264 394 E C -1.098 175.490 176.600 -0.020 0.000 0.923 394 E CA -0.541 55.847 56.400 -0.021 0.000 0.802 394 E CB 1.934 31.622 29.700 -0.019 0.000 1.228 394 E HN 0.775 nan 8.360 nan 0.000 0.417 395 G N 1.706 110.493 108.800 -0.021 0.000 2.579 395 G HA2 0.352 4.311 3.960 -0.002 0.000 0.292 395 G HA3 0.352 4.311 3.960 -0.002 0.000 0.292 395 G C -1.354 173.531 174.900 -0.024 0.000 1.484 395 G CA -0.855 44.232 45.100 -0.022 0.000 0.813 395 G HN 0.370 nan 8.290 nan 0.000 0.515 396 K N -0.420 119.964 120.400 -0.026 0.000 2.087 396 K HA 0.630 4.949 4.320 -0.002 0.000 0.255 396 K C -0.494 176.085 176.600 -0.034 0.000 0.988 396 K CA -0.737 55.533 56.287 -0.028 0.000 0.915 396 K CB 2.338 34.822 32.500 -0.026 0.000 1.043 396 K HN 0.183 nan 8.250 nan 0.000 0.457 397 V N 3.063 122.957 119.914 -0.034 0.000 2.311 397 V HA 0.179 4.298 4.120 -0.002 0.000 0.275 397 V C -0.359 175.708 176.094 -0.045 0.000 1.022 397 V CA -0.670 61.605 62.300 -0.041 0.000 0.830 397 V CB 0.601 32.403 31.823 -0.034 0.000 1.012 397 V HN 0.594 nan 8.190 nan 0.000 0.452 398 K N 5.655 126.019 120.400 -0.059 0.000 2.211 398 K HA 0.644 4.963 4.320 -0.002 0.000 0.275 398 K C -0.838 175.719 176.600 -0.073 0.000 1.024 398 K CA -0.318 55.931 56.287 -0.064 0.000 0.887 398 K CB 1.727 34.182 32.500 -0.075 0.000 1.084 398 K HN 0.536 nan 8.250 nan 0.000 0.463 399 I N 1.966 122.502 120.570 -0.057 0.000 2.433 399 I HA 0.131 4.300 4.170 -0.002 0.000 0.292 399 I C -0.493 175.595 176.117 -0.047 0.000 1.001 399 I CA -0.536 60.732 61.300 -0.053 0.000 1.119 399 I CB 1.781 39.758 38.000 -0.038 0.000 1.289 399 I HN 0.540 nan 8.210 nan 0.000 0.438 400 D N 8.497 128.867 120.400 -0.050 0.000 2.434 400 D HA 0.096 4.735 4.640 -0.002 0.000 0.275 400 D C -0.326 175.960 176.300 -0.023 0.000 1.172 400 D CA -0.404 53.574 54.000 -0.037 0.000 0.916 400 D CB 0.631 41.406 40.800 -0.043 0.000 1.041 400 D HN 0.567 nan 8.370 nan 0.000 0.501 401 K N 1.496 121.885 120.400 -0.018 0.000 4.814 401 K HA -0.222 4.097 4.320 -0.002 0.000 0.295 401 K C 0.704 177.300 176.600 -0.007 0.000 0.828 401 K CA 1.052 57.333 56.287 -0.011 0.000 0.895 401 K CB -2.139 30.357 32.500 -0.007 0.000 1.810 401 K HN 0.590 nan 8.250 nan 0.000 0.418 402 G N 0.765 109.560 108.800 -0.009 0.000 2.238 402 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 402 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 402 G C 0.411 175.308 174.900 -0.004 0.000 0.996 402 G CA 0.233 45.331 45.100 -0.004 0.000 0.632 402 G HN 0.608 nan 8.290 nan 0.000 0.503 403 R N 0.040 120.531 120.500 -0.015 0.000 2.596 403 R HA 0.752 5.091 4.340 -0.002 0.000 0.216 403 R C -0.136 176.141 176.300 -0.038 0.000 1.348 403 R CA 0.457 56.542 56.100 -0.025 0.000 1.009 403 R CB 0.485 30.754 30.300 -0.051 0.000 1.947 403 R HN 0.662 nan 8.270 nan 0.000 0.526 404 T N -2.182 112.333 114.554 -0.065 0.000 4.111 404 T HA 0.134 4.483 4.350 -0.002 0.000 0.370 404 T C -1.371 173.274 174.700 -0.092 0.000 0.846 404 T CA -0.741 61.320 62.100 -0.065 0.000 0.979 404 T CB -0.193 68.652 68.868 -0.037 0.000 1.246 404 T HN 0.315 nan 8.240 nan 0.000 0.443 405 V N 4.659 124.498 119.914 -0.125 0.000 2.525 405 V HA 0.582 4.701 4.120 -0.002 0.000 0.299 405 V C -0.615 175.416 176.094 -0.105 0.000 1.034 405 V CA -1.188 61.021 62.300 -0.152 0.000 0.863 405 V CB 1.211 32.851 31.823 -0.306 0.000 0.999 405 V HN 0.891 nan 8.190 nan 0.000 0.423 406 I N 5.458 125.986 120.570 -0.070 0.000 2.505 406 I HA 0.254 4.423 4.170 -0.002 0.000 0.287 406 I C 0.421 176.508 176.117 -0.050 0.000 1.104 406 I CA 0.431 61.701 61.300 -0.050 0.000 1.387 406 I CB 0.543 38.524 38.000 -0.032 0.000 1.404 406 I HN 0.670 nan 8.210 nan 0.000 0.528 407 D N 4.257 124.628 120.400 -0.049 0.000 2.432 407 D HA 0.413 5.052 4.640 -0.002 0.000 0.258 407 D C 1.256 177.539 176.300 -0.029 0.000 1.146 407 D CA 0.381 54.356 54.000 -0.042 0.000 1.015 407 D CB 1.371 42.143 40.800 -0.046 0.000 1.107 407 D HN 0.725 nan 8.370 nan 0.000 0.529 408 G N 0.477 109.263 108.800 -0.023 0.000 2.320 408 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.291 408 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.291 408 G C 0.813 175.703 174.900 -0.017 0.000 0.994 408 G CA 0.985 46.074 45.100 -0.018 0.000 0.760 408 G HN 0.406 nan 8.290 nan 0.000 0.514 409 L N -0.637 120.576 121.223 -0.016 0.000 2.477 409 L HA 0.730 5.069 4.340 -0.002 0.000 0.220 409 L C 1.490 178.353 176.870 -0.012 0.000 1.106 409 L CA 1.722 56.553 54.840 -0.015 0.000 0.851 409 L CB 0.164 42.213 42.059 -0.016 0.000 0.994 409 L HN 0.665 nan 8.230 nan 0.000 0.462 410 A N -1.610 121.205 122.820 -0.008 0.000 2.593 410 A HA 0.591 4.910 4.320 -0.002 0.000 0.290 410 A C -0.279 177.304 177.584 -0.002 0.000 1.126 410 A CA -0.360 51.674 52.037 -0.004 0.000 0.695 410 A CB 0.937 19.938 19.000 0.002 0.000 1.290 410 A HN 0.102 nan 8.150 nan 0.000 0.414 411 Q N -0.289 119.510 119.800 -0.002 0.000 2.245 411 Q HA 0.245 4.584 4.340 -0.002 0.000 0.236 411 Q C 0.238 176.241 176.000 0.005 0.000 0.842 411 Q CA 0.849 56.651 55.803 -0.000 0.000 0.945 411 Q CB 0.498 29.233 28.738 -0.004 0.000 1.122 411 Q HN 0.998 nan 8.270 nan 0.000 0.506 412 S N -0.852 114.852 115.700 0.006 0.000 2.607 412 S HA 0.427 4.896 4.470 -0.002 0.000 0.273 412 S C 0.266 174.874 174.600 0.014 0.000 1.148 412 S CA -0.820 57.385 58.200 0.010 0.000 0.833 412 S CB 2.646 65.848 63.200 0.003 0.000 1.130 412 S HN 0.021 nan 8.310 nan 0.000 0.470 413 K N 0.301 120.711 120.400 0.017 0.000 2.026 413 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 413 K C 1.762 178.367 176.600 0.010 0.000 1.048 413 K CA 1.975 58.273 56.287 0.018 0.000 0.929 413 K CB -0.665 31.842 32.500 0.012 0.000 0.713 413 K HN 0.523 nan 8.250 nan 0.000 0.439 414 V N 1.391 121.307 119.914 0.003 0.000 2.219 414 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 414 V C 2.454 178.547 176.094 -0.002 0.000 1.053 414 V CA 2.249 64.548 62.300 -0.002 0.000 1.009 414 V CB -0.989 30.831 31.823 -0.005 0.000 0.636 414 V HN 0.518 nan 8.190 nan 0.000 0.445 415 A N -0.363 122.456 122.820 -0.003 0.000 2.070 415 A HA -0.044 4.275 4.320 -0.002 0.000 0.220 415 A C 2.351 179.934 177.584 -0.002 0.000 1.159 415 A CA 1.984 54.017 52.037 -0.006 0.000 0.656 415 A CB -0.680 18.315 19.000 -0.008 0.000 0.800 415 A HN 0.621 nan 8.150 nan 0.000 0.453 416 A N 0.240 123.063 122.820 0.005 0.000 1.841 416 A HA -0.173 4.146 4.320 -0.002 0.000 0.214 416 A C 1.819 179.408 177.584 0.009 0.000 1.195 416 A CA 1.586 53.629 52.037 0.011 0.000 0.611 416 A CB -0.705 18.309 19.000 0.025 0.000 0.835 416 A HN 0.596 nan 8.150 nan 0.000 0.443 417 E N 0.241 120.447 120.200 0.009 0.000 2.108 417 E HA -0.291 4.058 4.350 -0.002 0.000 0.203 417 E C 2.013 178.613 176.600 0.001 0.000 1.022 417 E CA 1.812 58.215 56.400 0.005 0.000 0.823 417 E CB -0.300 29.401 29.700 0.001 0.000 0.744 417 E HN 0.588 nan 8.360 nan 0.000 0.456 418 K N 0.489 120.887 120.400 -0.003 0.000 1.988 418 K HA -0.174 4.145 4.320 -0.002 0.000 0.221 418 K C 0.702 177.298 176.600 -0.007 0.000 1.053 418 K CA 0.896 57.178 56.287 -0.007 0.000 0.959 418 K CB -0.560 31.933 32.500 -0.011 0.000 0.728 418 K HN 0.047 nan 8.250 nan 0.000 0.447 419 L N 1.440 122.659 121.223 -0.007 0.000 2.737 419 L HA -0.028 4.311 4.340 -0.002 0.000 0.288 419 L C 0.124 176.992 176.870 -0.003 0.000 1.185 419 L CA 1.057 55.893 54.840 -0.007 0.000 1.127 419 L CB -1.088 40.966 42.059 -0.008 0.000 1.432 419 L HN 0.179 nan 8.230 nan 0.000 0.449 420 I N 0.893 121.461 120.570 -0.004 0.000 2.560 420 I HA 0.730 4.899 4.170 -0.002 0.000 0.283 420 I C 0.916 177.031 176.117 -0.003 0.000 1.115 420 I CA -0.006 61.293 61.300 -0.001 0.000 1.066 420 I CB 1.231 39.232 38.000 0.001 0.000 1.221 420 I HN 0.536 nan 8.210 nan 0.000 0.450 421 G N 2.550 111.347 108.800 -0.004 0.000 2.151 421 G HA2 0.489 4.448 3.960 -0.002 0.000 0.156 421 G HA3 0.489 4.448 3.960 -0.002 0.000 0.156 421 G C -0.181 174.714 174.900 -0.008 0.000 1.017 421 G CA 0.779 45.876 45.100 -0.005 0.000 0.686 421 G HN 2.333 nan 8.290 nan 0.000 0.503 422 E N -0.647 119.546 120.200 -0.010 0.000 2.292 422 E HA 0.827 5.176 4.350 -0.002 0.000 0.258 422 E C 1.204 177.794 176.600 -0.017 0.000 1.115 422 E CA 1.051 57.442 56.400 -0.015 0.000 0.929 422 E CB -0.211 29.478 29.700 -0.018 0.000 1.161 422 E HN 1.485 nan 8.360 nan 0.000 0.453 423 E N -0.519 119.668 120.200 -0.022 0.000 2.051 423 E HA 0.176 4.525 4.350 -0.002 0.000 0.192 423 E C 1.991 178.577 176.600 -0.023 0.000 0.991 423 E CA 2.881 59.266 56.400 -0.024 0.000 0.799 423 E CB -1.592 28.088 29.700 -0.034 0.000 0.748 423 E HN 2.440 nan 8.360 nan 0.000 0.449 424 I N -0.316 120.239 120.570 -0.025 0.000 4.936 424 I HA 0.196 4.365 4.170 -0.002 0.000 0.126 424 I C 0.595 176.699 176.117 -0.023 0.000 1.225 424 I CA 1.073 62.359 61.300 -0.024 0.000 2.654 424 I CB -2.700 35.289 38.000 -0.019 0.000 2.044 424 I HN 1.266 nan 8.210 nan 0.000 0.324 425 S N 3.183 118.867 115.700 -0.026 0.000 2.525 425 S HA 1.083 5.552 4.470 -0.002 0.000 0.290 425 S C 0.383 174.969 174.600 -0.023 0.000 1.152 425 S CA 0.086 58.271 58.200 -0.024 0.000 1.072 425 S CB 0.966 64.150 63.200 -0.026 0.000 1.027 425 S HN 2.523 nan 8.310 nan 0.000 0.500 426 I N 0.925 121.484 120.570 -0.019 0.000 2.713 426 I HA 0.834 5.003 4.170 -0.002 0.000 0.300 426 I C 1.173 177.279 176.117 -0.017 0.000 1.009 426 I CA -0.013 61.276 61.300 -0.018 0.000 1.305 426 I CB -0.452 37.538 38.000 -0.016 0.000 1.430 426 I HN 1.034 nan 8.210 nan 0.000 0.546 427 E N 2.671 122.861 120.200 -0.017 0.000 2.208 427 E HA 0.108 4.457 4.350 -0.002 0.000 0.193 427 E C 2.153 178.746 176.600 -0.012 0.000 0.988 427 E CA 1.462 57.853 56.400 -0.015 0.000 0.828 427 E CB -1.066 28.626 29.700 -0.014 0.000 0.763 427 E HN 1.643 nan 8.360 nan 0.000 0.478 428 G N 0.561 109.354 108.800 -0.012 0.000 2.844 428 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.211 428 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.211 428 G C 1.822 176.717 174.900 -0.009 0.000 1.368 428 G CA 2.450 47.544 45.100 -0.010 0.000 0.815 428 G HN 0.941 nan 8.290 nan 0.000 0.649 429 K N -0.570 119.825 120.400 -0.009 0.000 2.399 429 K HA 0.513 4.832 4.320 -0.002 0.000 0.204 429 K C 1.066 177.661 176.600 -0.008 0.000 1.023 429 K CA 1.816 58.098 56.287 -0.007 0.000 1.127 429 K CB -1.013 31.483 32.500 -0.006 0.000 0.856 429 K HN 1.569 nan 8.250 nan 0.000 0.514 430 D N -2.470 117.924 120.400 -0.010 0.000 2.978 430 D HA -0.034 4.605 4.640 -0.002 0.000 0.205 430 D C 0.944 177.237 176.300 -0.012 0.000 1.093 430 D CA 1.382 55.374 54.000 -0.012 0.000 1.006 430 D CB -2.712 38.081 40.800 -0.011 0.000 1.116 430 D HN 1.894 nan 8.370 nan 0.000 0.419 431 I N -0.989 119.574 120.570 -0.011 0.000 3.114 431 I HA 0.534 4.703 4.170 -0.002 0.000 0.320 431 I C 1.752 177.862 176.117 -0.011 0.000 1.230 431 I CA 0.837 62.131 61.300 -0.010 0.000 1.440 431 I CB -1.333 36.662 38.000 -0.009 0.000 1.334 431 I HN 1.860 nan 8.210 nan 0.000 0.532 432 V N 5.304 125.212 119.914 -0.010 0.000 3.376 432 V HA 0.841 4.960 4.120 -0.002 0.000 0.303 432 V C 1.013 177.101 176.094 -0.011 0.000 1.100 432 V CA 0.306 62.599 62.300 -0.011 0.000 1.126 432 V CB 0.715 32.532 31.823 -0.010 0.000 1.085 432 V HN 2.397 nan 8.190 nan 0.000 0.480 433 G N 0.313 109.106 108.800 -0.012 0.000 2.576 433 G HA2 0.817 4.776 3.960 -0.002 0.000 0.290 433 G HA3 0.817 4.776 3.960 -0.002 0.000 0.290 433 G C -0.924 173.970 174.900 -0.010 0.000 1.442 433 G CA 0.148 45.242 45.100 -0.010 0.000 0.792 433 G HN 1.585 nan 8.290 nan 0.000 0.491 434 K N 0.556 120.952 120.400 -0.007 0.000 2.656 434 K HA 0.686 5.005 4.320 -0.002 0.000 0.241 434 K C -0.211 176.387 176.600 -0.003 0.000 0.967 434 K CA -0.614 55.670 56.287 -0.006 0.000 0.946 434 K CB 1.273 33.771 32.500 -0.004 0.000 1.164 434 K HN 1.338 nan 8.250 nan 0.000 0.459 435 I N 2.782 123.350 120.570 -0.005 0.000 2.671 435 I HA 0.159 4.328 4.170 -0.002 0.000 0.285 435 I C -0.368 175.752 176.117 0.004 0.000 1.148 435 I CA 0.540 61.839 61.300 -0.001 0.000 1.386 435 I CB 0.145 38.142 38.000 -0.004 0.000 1.406 435 I HN 0.653 nan 8.210 nan 0.000 0.540 436 K N 5.415 125.821 120.400 0.010 0.000 2.443 436 K HA 0.779 5.098 4.320 -0.002 0.000 0.251 436 K C 0.001 176.616 176.600 0.026 0.000 0.972 436 K CA -0.315 55.981 56.287 0.014 0.000 0.833 436 K CB 1.907 34.413 32.500 0.011 0.000 1.317 436 K HN 0.875 nan 8.250 nan 0.000 0.441 437 G N 0.141 108.957 108.800 0.027 0.000 2.632 437 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.224 437 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.224 437 G C -0.720 174.212 174.900 0.054 0.000 1.341 437 G CA -0.147 44.977 45.100 0.039 0.000 0.880 437 G HN 0.780 nan 8.290 nan 0.000 0.566 438 T N -1.586 113.019 114.554 0.085 0.000 3.402 438 T HA 0.446 4.795 4.350 -0.002 0.000 0.413 438 T C -1.663 173.133 174.700 0.160 0.000 1.695 438 T CA -0.135 62.033 62.100 0.113 0.000 1.127 438 T CB 0.342 69.246 68.868 0.060 0.000 1.562 438 T HN 1.319 nan 8.240 nan 0.000 0.470 439 F N 2.742 122.687 119.950 -0.008 0.000 2.385 439 F HA 0.687 5.213 4.527 -0.002 0.000 0.336 439 F C 1.226 177.022 175.800 -0.007 0.000 1.100 439 F CA 0.382 58.378 58.000 -0.007 0.000 1.116 439 F CB 1.517 40.512 39.000 -0.007 0.000 1.166 439 F HN 0.726 nan 8.300 nan 0.000 0.511 440 G N 1.100 109.897 108.800 -0.003 0.000 2.476 440 G HA2 0.450 4.409 3.960 -0.002 0.000 0.286 440 G HA3 0.450 4.409 3.960 -0.002 0.000 0.286 440 G C 0.231 175.163 174.900 0.052 0.000 1.177 440 G CA 0.205 45.311 45.100 0.009 0.000 0.870 440 G HN 0.776 nan 8.290 nan 0.000 0.528 441 T N -1.004 113.571 114.554 0.035 0.000 7.880 441 T HA -0.195 4.154 4.350 -0.002 0.000 0.303 441 T C 1.208 175.934 174.700 0.043 0.000 2.087 441 T CA 1.799 63.919 62.100 0.035 0.000 3.396 441 T CB -1.003 67.885 68.868 0.032 0.000 1.703 441 T HN 0.616 nan 8.240 nan 0.000 0.997 442 K N 0.117 120.555 120.400 0.063 0.000 2.644 442 K HA 0.458 4.777 4.320 -0.002 0.000 0.198 442 K C 1.321 177.946 176.600 0.041 0.000 1.113 442 K CA 0.428 56.744 56.287 0.048 0.000 1.073 442 K CB 1.068 33.597 32.500 0.049 0.000 0.811 442 K HN 0.413 nan 8.250 nan 0.000 0.508 443 G N 1.840 110.667 108.800 0.046 0.000 2.238 443 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.270 443 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.270 443 G C 0.326 175.252 174.900 0.042 0.000 0.977 443 G CA 0.414 45.535 45.100 0.036 0.000 0.639 443 G HN 0.285 nan 8.290 nan 0.000 0.544 444 L N 0.329 121.585 121.223 0.056 0.000 2.667 444 L HA 0.194 4.533 4.340 -0.002 0.000 0.278 444 L C 0.799 177.707 176.870 0.063 0.000 1.217 444 L CA 0.384 55.241 54.840 0.029 0.000 0.935 444 L CB 0.137 42.197 42.059 0.000 0.000 1.193 444 L HN 0.113 nan 8.230 nan 0.000 0.493 445 L N 3.679 124.914 121.223 0.020 0.000 2.319 445 L HA 0.328 4.667 4.340 -0.002 0.000 0.281 445 L C 0.595 177.475 176.870 0.017 0.000 1.005 445 L CA -0.305 54.556 54.840 0.035 0.000 0.828 445 L CB 1.893 43.962 42.059 0.017 0.000 1.227 445 L HN 0.630 nan 8.230 nan 0.000 0.415 446 T N 2.354 116.941 114.554 0.054 0.000 2.813 446 T HA 0.679 5.028 4.350 -0.002 0.000 0.297 446 T C -0.170 174.542 174.700 0.019 0.000 1.036 446 T CA -0.052 62.069 62.100 0.036 0.000 1.044 446 T CB 1.056 69.977 68.868 0.089 0.000 0.993 446 T HN 0.756 nan 8.240 nan 0.000 0.535 447 A N 1.113 123.938 122.820 0.008 0.000 2.574 447 A HA 0.726 5.045 4.320 -0.002 0.000 0.297 447 A C 0.444 178.029 177.584 0.002 0.000 1.062 447 A CA 0.134 52.172 52.037 0.003 0.000 0.686 447 A CB 0.527 19.523 19.000 -0.007 0.000 1.285 447 A HN 1.015 nan 8.150 nan 0.000 0.403 448 E N 0.154 120.355 120.200 0.002 0.000 2.442 448 E HA 0.422 4.771 4.350 -0.002 0.000 0.195 448 E C 1.064 177.662 176.600 -0.002 0.000 1.030 448 E CA 0.514 56.915 56.400 0.002 0.000 0.869 448 E CB -1.042 28.660 29.700 0.003 0.000 0.857 448 E HN 2.134 nan 8.360 nan 0.000 0.505 449 F N 0.430 120.377 119.950 -0.006 0.000 2.604 449 F HA 0.464 4.990 4.527 -0.002 0.000 0.390 449 F C 1.071 176.866 175.800 -0.008 0.000 1.053 449 F CA 0.249 58.244 58.000 -0.008 0.000 1.256 449 F CB -0.870 38.124 39.000 -0.011 0.000 0.996 449 F HN 0.705 nan 8.300 nan 0.000 0.564 450 S N 0.556 116.252 115.700 -0.007 0.000 2.704 450 S HA 1.011 5.480 4.470 -0.002 0.000 0.296 450 S C 0.998 175.593 174.600 -0.007 0.000 1.138 450 S CA -0.434 57.761 58.200 -0.007 0.000 0.875 450 S CB 1.570 64.767 63.200 -0.005 0.000 1.151 450 S HN 2.665 nan 8.310 nan 0.000 0.500 451 G N -0.723 108.073 108.800 -0.007 0.000 2.340 451 G HA2 0.493 4.452 3.960 -0.002 0.000 0.106 451 G HA3 0.493 4.452 3.960 -0.002 0.000 0.106 451 G C -0.054 174.842 174.900 -0.007 0.000 2.445 451 G CA 0.840 45.936 45.100 -0.007 0.000 1.363 451 G HN 2.314 nan 8.290 nan 0.000 0.412 452 N N -1.427 117.268 118.700 -0.009 0.000 3.466 452 N HA 0.700 5.439 4.740 -0.002 0.000 0.217 452 N C -0.642 174.861 175.510 -0.011 0.000 1.265 452 N CA 0.642 53.687 53.050 -0.009 0.000 0.887 452 N CB 0.527 39.009 38.487 -0.008 0.000 1.626 452 N HN 2.081 nan 8.380 nan 0.000 0.700 453 V N -1.114 118.792 119.914 -0.014 0.000 2.604 453 V HA 1.051 5.170 4.120 -0.002 0.000 0.305 453 V C 0.247 176.331 176.094 -0.018 0.000 1.043 453 V CA -0.164 62.126 62.300 -0.016 0.000 0.888 453 V CB 0.975 32.786 31.823 -0.019 0.000 0.995 453 V HN 1.304 nan 8.190 nan 0.000 0.429 454 E N 1.601 121.790 120.200 -0.018 0.000 2.264 454 E HA 0.615 4.964 4.350 -0.002 0.000 0.260 454 E C 0.672 177.259 176.600 -0.022 0.000 0.961 454 E CA -0.329 56.060 56.400 -0.018 0.000 0.834 454 E CB 0.857 30.548 29.700 -0.015 0.000 1.230 454 E HN 2.139 nan 8.360 nan 0.000 0.412 455 N N -1.082 117.604 118.700 -0.023 0.000 2.738 455 N HA 0.290 5.029 4.740 -0.002 0.000 0.220 455 N C 1.119 176.615 175.510 -0.024 0.000 1.546 455 N CA 1.886 54.921 53.050 -0.026 0.000 0.924 455 N CB -0.876 37.596 38.487 -0.025 0.000 1.271 455 N HN 0.992 nan 8.380 nan 0.000 0.504 456 R N -1.126 119.361 120.500 -0.022 0.000 3.001 456 R HA 0.423 4.762 4.340 -0.002 0.000 0.160 456 R C 1.088 177.376 176.300 -0.020 0.000 0.830 456 R CA 0.943 57.031 56.100 -0.020 0.000 1.363 456 R CB -1.305 28.985 30.300 -0.017 0.000 1.669 456 R HN 0.895 nan 8.270 nan 0.000 0.553 457 D N 2.181 122.569 120.400 -0.019 0.000 2.982 457 D HA 0.396 5.035 4.640 -0.002 0.000 0.222 457 D C 0.408 176.696 176.300 -0.020 0.000 1.124 457 D CA 0.809 54.798 54.000 -0.019 0.000 0.810 457 D CB -0.702 40.087 40.800 -0.019 0.000 1.152 457 D HN 1.112 nan 8.370 nan 0.000 0.538 458 K N 0.495 120.884 120.400 -0.019 0.000 2.350 458 K HA 0.674 4.993 4.320 -0.002 0.000 0.279 458 K C 0.357 176.944 176.600 -0.022 0.000 1.027 458 K CA 0.226 56.501 56.287 -0.020 0.000 0.969 458 K CB 0.685 33.174 32.500 -0.019 0.000 0.954 458 K HN 1.884 nan 8.250 nan 0.000 0.474 459 V N 1.261 121.161 119.914 -0.023 0.000 2.334 459 V HA 0.631 4.750 4.120 -0.002 0.000 0.267 459 V C 0.617 176.696 176.094 -0.025 0.000 1.040 459 V CA -0.337 61.949 62.300 -0.024 0.000 0.866 459 V CB 0.347 32.156 31.823 -0.024 0.000 1.019 459 V HN 1.238 nan 8.190 nan 0.000 0.468 460 I N 4.240 124.793 120.570 -0.027 0.000 2.363 460 I HA 0.769 4.938 4.170 -0.002 0.000 0.292 460 I C 0.116 176.212 176.117 -0.035 0.000 1.075 460 I CA -0.019 61.262 61.300 -0.032 0.000 1.333 460 I CB 0.454 38.433 38.000 -0.035 0.000 1.415 460 I HN 1.622 nan 8.210 nan 0.000 0.502 461 L N 4.101 125.302 121.223 -0.036 0.000 2.316 461 L HA 0.885 5.224 4.340 -0.002 0.000 0.280 461 L C 0.157 177.000 176.870 -0.046 0.000 1.006 461 L CA -0.256 54.562 54.840 -0.037 0.000 0.836 461 L CB 0.245 42.286 42.059 -0.030 0.000 1.221 461 L HN 1.334 nan 8.230 nan 0.000 0.418 462 N N 1.803 120.469 118.700 -0.057 0.000 2.437 462 N HA 0.894 5.633 4.740 -0.002 0.000 0.259 462 N C 0.042 175.516 175.510 -0.060 0.000 0.983 462 N CA 0.336 53.342 53.050 -0.074 0.000 0.937 462 N CB 1.089 39.507 38.487 -0.115 0.000 1.122 462 N HN 1.580 nan 8.380 nan 0.000 0.499 463 R N -0.386 120.085 120.500 -0.048 0.000 3.006 463 R HA 1.050 5.389 4.340 -0.002 0.000 0.235 463 R C -0.232 176.055 176.300 -0.022 0.000 1.362 463 R CA 0.117 56.197 56.100 -0.033 0.000 1.067 463 R CB -0.085 30.198 30.300 -0.029 0.000 1.396 463 R HN 1.987 nan 8.270 nan 0.000 0.504 464 L N -1.863 119.353 121.223 -0.012 0.000 2.434 464 L HA 1.020 5.359 4.340 -0.002 0.000 0.260 464 L C 0.126 176.990 176.870 -0.010 0.000 0.983 464 L CA -0.630 54.211 54.840 0.003 0.000 0.820 464 L CB 1.207 43.277 42.059 0.019 0.000 1.361 464 L HN 1.663 nan 8.230 nan 0.000 0.410 465 R N 2.180 122.675 120.500 -0.008 0.000 2.435 465 R HA 0.728 5.067 4.340 -0.002 0.000 0.308 465 R C 0.236 176.523 176.300 -0.021 0.000 0.975 465 R CA -0.269 55.809 56.100 -0.037 0.000 0.867 465 R CB 0.862 31.128 30.300 -0.057 0.000 1.171 465 R HN 1.688 nan 8.270 nan 0.000 0.470 466 R N 2.888 123.369 120.500 -0.031 0.000 2.538 466 R HA 0.071 4.410 4.340 -0.002 0.000 0.282 466 R C 0.161 176.506 176.300 0.075 0.000 1.009 466 R CA 0.495 56.609 56.100 0.022 0.000 1.063 466 R CB 0.345 30.653 30.300 0.012 0.000 0.945 466 R HN 1.290 nan 8.270 nan 0.000 0.414 467 W N 2.642 123.928 121.300 -0.022 0.000 3.098 467 W HA -0.206 4.454 4.660 -0.001 0.000 0.443 467 W C -1.328 175.181 176.519 -0.017 0.000 1.850 467 W CA -0.254 57.076 57.345 -0.025 0.000 0.463 467 W CB -0.885 28.563 29.460 -0.021 0.000 2.859 467 W HN 0.992 nan 8.180 nan 0.000 0.424 468 G N 0.000 109.152 108.800 0.587 0.000 5.446 468 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 468 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 468 G CA 0.000 45.358 45.100 0.429 0.000 0.502 468 G HN 0.000 nan 8.290 nan 0.000 0.925