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 3ejw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENQIAFIPKL VGVGFFTSGG AGAVKAGEEV GAKVTYDGPT EPSVSGQVQF DATA SEQUENCE INNFVNQGYN ALIVSSVSPD GLcPALKRAM ERGVLVMTWD SDVNPDcRSY DATA SEQUENCE YINQGTPEQL GGLLVDMAAE GVKKEKAKVA FFYSSPTVTD QNAWAEAAKA DATA SEQUENCE KIAKEHPGWE IVTTQYGYND AQKSLQTAES ILQTYPDLDA IIAPDANALP DATA SEQUENCE AAAQAAENLK RAEGVTIVGF STPNVMRPYI ERGTIQRFGL WDVTQQGKIS DATA SEQUENCE VFVADHVLKN GPMKVGEKLE IPGVGTVEVS ANKVQGYDYE ADGNGIILLP DATA SEQUENCE ERTVFTKENI GNFDF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.660 29.700 -0.068 0.000 0.812 2 N N 1.583 120.235 118.700 -0.080 0.000 2.492 2 N HA 0.058 4.799 4.740 0.001 0.000 0.260 2 N C -0.883 174.545 175.510 -0.137 0.000 1.215 2 N CA 0.438 53.435 53.050 -0.089 0.000 0.923 2 N CB 0.584 39.032 38.487 -0.066 0.000 1.092 2 N HN 0.311 nan 8.380 nan 0.000 0.448 3 Q N 1.620 121.301 119.800 -0.199 0.000 2.325 3 Q HA 0.522 4.863 4.340 0.001 0.000 0.262 3 Q C -0.511 175.360 176.000 -0.216 0.000 0.968 3 Q CA -0.233 55.338 55.803 -0.387 0.000 0.877 3 Q CB 1.454 29.692 28.738 -0.833 0.000 1.253 3 Q HN 0.467 nan 8.270 nan 0.000 0.448 4 I N 1.890 122.422 120.570 -0.063 0.000 2.447 4 I HA 0.495 4.666 4.170 0.001 0.000 0.287 4 I C -0.520 175.686 176.117 0.148 0.000 1.023 4 I CA -0.836 60.519 61.300 0.091 0.000 1.083 4 I CB 1.873 39.893 38.000 0.033 0.000 1.245 4 I HN 0.550 nan 8.210 nan 0.000 0.434 5 A N 6.434 129.290 122.820 0.061 0.000 2.301 5 A HA 0.615 4.935 4.320 0.001 0.000 0.298 5 A C -1.155 176.407 177.584 -0.037 0.000 1.185 5 A CA -0.183 51.657 52.037 -0.328 0.000 0.830 5 A CB 0.420 18.698 19.000 -1.203 0.000 1.112 5 A HN 0.626 nan 8.150 nan 0.000 0.508 6 F N 3.500 123.381 119.950 -0.115 0.000 2.445 6 F HA 0.637 5.165 4.527 0.001 0.000 0.348 6 F C -0.735 175.145 175.800 0.133 0.000 1.125 6 F CA -0.628 57.385 58.000 0.021 0.000 0.983 6 F CB 0.938 39.936 39.000 -0.003 0.000 1.198 6 F HN 0.425 nan 8.300 nan 0.000 0.436 7 I N 8.609 129.110 120.570 -0.114 0.000 2.389 7 I HA 0.398 4.569 4.170 0.001 0.000 0.288 7 I C -2.298 173.855 176.117 0.060 0.000 0.999 7 I CA -2.096 59.173 61.300 -0.051 0.000 1.129 7 I CB 1.906 39.891 38.000 -0.025 0.000 1.288 7 I HN 0.374 nan 8.210 nan 0.000 0.444 8 P HA 0.273 nan 4.420 nan 0.000 0.281 8 P C -0.081 176.923 177.300 -0.493 0.000 1.281 8 P CA -0.589 62.453 63.100 -0.097 0.000 0.811 8 P CB 1.439 33.122 31.700 -0.028 0.000 1.154 9 K N -0.586 119.252 120.400 -0.937 0.000 2.063 9 K HA -0.024 4.297 4.320 0.001 0.000 0.208 9 K C 0.956 177.274 176.600 -0.470 0.000 1.048 9 K CA 1.556 57.488 56.287 -0.590 0.000 0.928 9 K CB -0.448 31.777 32.500 -0.458 0.000 0.713 9 K HN 0.482 nan 8.250 nan 0.000 0.442 10 L N -4.089 116.760 121.223 -0.622 0.000 2.775 10 L HA 0.445 4.785 4.340 0.001 0.000 0.263 10 L C -0.521 176.257 176.870 -0.153 0.000 1.017 10 L CA -1.417 53.257 54.840 -0.277 0.000 0.891 10 L CB 1.270 43.267 42.059 -0.104 0.000 1.482 10 L HN -0.223 nan 8.230 nan 0.000 0.410 11 V N -1.706 118.184 119.914 -0.040 0.000 3.134 11 V HA 0.921 5.042 4.120 0.001 0.000 0.313 11 V C 1.032 177.229 176.094 0.173 0.000 1.069 11 V CA 0.406 62.773 62.300 0.112 0.000 1.048 11 V CB 0.779 32.620 31.823 0.030 0.000 1.119 11 V HN 1.793 nan 8.190 nan 0.000 0.461 12 G N 0.671 109.610 108.800 0.231 0.000 2.141 12 G HA2 -0.128 3.833 3.960 0.001 0.000 0.242 12 G HA3 -0.128 3.833 3.960 0.001 0.000 0.242 12 G C -0.191 174.838 174.900 0.215 0.000 0.982 12 G CA 0.015 45.230 45.100 0.190 0.000 0.662 12 G HN 1.399 nan 8.290 nan 0.000 0.527 13 V N 0.363 120.464 119.914 0.310 0.000 2.444 13 V HA 0.654 4.774 4.120 0.001 0.000 0.294 13 V C 1.709 178.000 176.094 0.328 0.000 1.022 13 V CA 0.171 62.665 62.300 0.324 0.000 0.850 13 V CB 1.165 33.261 31.823 0.456 0.000 0.992 13 V HN 0.569 nan 8.190 nan 0.000 0.426 14 G N 3.045 111.972 108.800 0.212 0.000 2.505 14 G HA2 -0.325 3.635 3.960 0.001 0.000 0.220 14 G HA3 -0.325 3.635 3.960 0.001 0.000 0.220 14 G C 1.277 176.294 174.900 0.195 0.000 1.145 14 G CA 1.532 46.732 45.100 0.167 0.000 0.761 14 G HN 0.720 nan 8.290 nan 0.000 0.571 15 F N 0.676 120.644 119.950 0.030 0.000 2.091 15 F HA -0.088 4.439 4.527 0.001 0.000 0.299 15 F C 2.241 178.056 175.800 0.026 0.000 1.103 15 F CA 1.756 59.720 58.000 -0.060 0.000 1.228 15 F CB -0.176 38.635 39.000 -0.314 0.000 0.984 15 F HN 0.128 nan 8.300 nan 0.000 0.477 16 F N 0.047 120.264 119.950 0.445 0.000 2.234 16 F HA -0.073 4.455 4.527 0.001 0.000 0.296 16 F C 2.517 178.456 175.800 0.231 0.000 1.089 16 F CA 1.503 59.793 58.000 0.482 0.000 1.343 16 F CB -1.406 37.949 39.000 0.590 0.000 1.040 16 F HN -0.162 nan 8.300 nan 0.000 0.498 17 T N -0.918 113.827 114.554 0.318 0.000 2.720 17 T HA -0.186 4.164 4.350 0.001 0.000 0.268 17 T C 2.263 176.895 174.700 -0.115 0.000 1.037 17 T CA 1.847 63.980 62.100 0.055 0.000 1.144 17 T CB -0.462 68.484 68.868 0.130 0.000 0.864 17 T HN 0.158 nan 8.240 nan 0.000 0.444 18 S N 0.712 116.388 115.700 -0.040 0.000 2.371 18 S HA 0.021 4.492 4.470 0.001 0.000 0.224 18 S C 2.472 176.940 174.600 -0.221 0.000 1.029 18 S CA 0.999 59.144 58.200 -0.091 0.000 0.978 18 S CB -0.811 62.407 63.200 0.030 0.000 0.833 18 S HN 0.635 nan 8.310 nan 0.000 0.466 19 G N 1.375 110.041 108.800 -0.223 0.000 2.446 19 G HA2 -0.106 3.855 3.960 0.001 0.000 0.217 19 G HA3 -0.106 3.855 3.960 0.001 0.000 0.217 19 G C 1.459 176.081 174.900 -0.462 0.000 1.168 19 G CA 0.997 45.930 45.100 -0.279 0.000 0.771 19 G HN 0.558 nan 8.290 nan 0.000 0.551 20 G N 1.020 109.582 108.800 -0.396 0.000 2.422 20 G HA2 0.046 4.007 3.960 0.001 0.000 0.218 20 G HA3 0.046 4.007 3.960 0.001 0.000 0.218 20 G C 2.039 176.594 174.900 -0.575 0.000 1.146 20 G CA 1.522 46.198 45.100 -0.706 0.000 0.769 20 G HN 0.663 nan 8.290 nan 0.000 0.547 21 A N 0.898 123.458 122.820 -0.432 0.000 1.902 21 A HA 0.160 4.480 4.320 0.001 0.000 0.217 21 A C 2.707 180.127 177.584 -0.272 0.000 1.181 21 A CA 2.066 53.939 52.037 -0.273 0.000 0.623 21 A CB -1.045 17.848 19.000 -0.177 0.000 0.818 21 A HN 0.512 nan 8.150 nan 0.000 0.443 22 G N -0.454 108.148 108.800 -0.329 0.000 2.418 22 G HA2 -0.014 3.946 3.960 0.001 0.000 0.217 22 G HA3 -0.014 3.946 3.960 0.001 0.000 0.217 22 G C 1.761 176.438 174.900 -0.371 0.000 1.158 22 G CA 1.520 46.435 45.100 -0.309 0.000 0.771 22 G HN 0.796 nan 8.290 nan 0.000 0.545 23 A N 0.089 122.528 122.820 -0.635 0.000 1.877 23 A HA 0.053 4.373 4.320 0.001 0.000 0.216 23 A C 2.621 179.984 177.584 -0.368 0.000 1.186 23 A CA 1.925 53.547 52.037 -0.691 0.000 0.620 23 A CB -0.708 17.447 19.000 -1.410 0.000 0.822 23 A HN 0.267 nan 8.150 nan 0.000 0.443 24 V N 0.223 119.962 119.914 -0.292 0.000 2.343 24 V HA -0.267 3.854 4.120 0.001 0.000 0.247 24 V C 2.543 178.562 176.094 -0.124 0.000 1.051 24 V CA 2.370 64.580 62.300 -0.150 0.000 1.036 24 V CB -0.649 31.121 31.823 -0.089 0.000 0.654 24 V HN 0.673 nan 8.190 nan 0.000 0.451 25 K N 0.243 120.566 120.400 -0.129 0.000 2.032 25 K HA -0.211 4.110 4.320 0.001 0.000 0.209 25 K C 2.188 178.746 176.600 -0.070 0.000 1.048 25 K CA 1.683 57.919 56.287 -0.085 0.000 0.927 25 K CB -0.347 32.106 32.500 -0.078 0.000 0.712 25 K HN 0.434 nan 8.250 nan 0.000 0.441 26 A N 0.701 123.471 122.820 -0.084 0.000 1.933 26 A HA -0.082 4.238 4.320 0.001 0.000 0.218 26 A C 2.319 179.767 177.584 -0.227 0.000 1.175 26 A CA 1.869 53.870 52.037 -0.059 0.000 0.628 26 A CB -1.145 17.853 19.000 -0.005 0.000 0.814 26 A HN 0.567 nan 8.150 nan 0.000 0.444 27 G N -0.289 108.396 108.800 -0.193 0.000 2.446 27 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 27 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 27 G C 1.415 176.224 174.900 -0.152 0.000 1.168 27 G CA 1.118 46.108 45.100 -0.184 0.000 0.771 27 G HN 0.661 nan 8.290 nan 0.000 0.551 28 E N 0.366 120.503 120.200 -0.105 0.000 2.106 28 E HA -0.072 4.279 4.350 0.001 0.000 0.192 28 E C 2.477 179.036 176.600 -0.068 0.000 0.984 28 E CA 1.036 57.393 56.400 -0.071 0.000 0.806 28 E CB -0.071 29.602 29.700 -0.045 0.000 0.750 28 E HN 0.592 nan 8.360 nan 0.000 0.458 29 E N 0.276 120.438 120.200 -0.064 0.000 2.077 29 E HA -0.141 4.209 4.350 0.001 0.000 0.193 29 E C 2.048 178.600 176.600 -0.080 0.000 0.989 29 E CA 0.983 57.377 56.400 -0.009 0.000 0.800 29 E CB 0.035 29.817 29.700 0.137 0.000 0.746 29 E HN 0.066 nan 8.360 nan 0.000 0.452 30 V N -0.094 119.651 119.914 -0.281 0.000 3.506 30 V HA 0.118 4.239 4.120 0.001 0.000 0.263 30 V C 0.825 176.799 176.094 -0.200 0.000 1.203 30 V CA 1.067 63.147 62.300 -0.366 0.000 1.133 30 V CB 0.164 31.484 31.823 -0.837 0.000 0.802 30 V HN 0.504 nan 8.190 nan 0.000 0.459 31 G N 0.531 109.239 108.800 -0.154 0.000 2.370 31 G HA2 0.076 4.037 3.960 0.001 0.000 0.268 31 G HA3 0.076 4.037 3.960 0.001 0.000 0.268 31 G C -0.105 174.729 174.900 -0.111 0.000 1.122 31 G CA 0.307 45.345 45.100 -0.104 0.000 0.963 31 G HN 1.352 nan 8.290 nan 0.000 0.500 32 A N -0.246 122.497 122.820 -0.129 0.000 2.515 32 A HA 0.863 5.183 4.320 0.001 0.000 0.296 32 A C -0.021 177.502 177.584 -0.100 0.000 1.094 32 A CA -0.830 51.136 52.037 -0.117 0.000 0.718 32 A CB 1.239 20.156 19.000 -0.138 0.000 1.307 32 A HN 0.358 nan 8.150 nan 0.000 0.408 33 K N 1.203 121.545 120.400 -0.096 0.000 2.284 33 K HA 0.466 4.787 4.320 0.001 0.000 0.287 33 K C -1.112 175.454 176.600 -0.056 0.000 1.081 33 K CA -0.184 56.058 56.287 -0.075 0.000 0.910 33 K CB 1.191 33.636 32.500 -0.092 0.000 1.088 33 K HN 0.367 nan 8.250 nan 0.000 0.478 34 V N 3.209 123.109 119.914 -0.023 0.000 2.398 34 V HA 0.181 4.302 4.120 0.001 0.000 0.286 34 V C -0.003 176.144 176.094 0.089 0.000 1.026 34 V CA -0.591 61.717 62.300 0.014 0.000 0.868 34 V CB 1.700 33.496 31.823 -0.045 0.000 0.982 34 V HN 0.689 nan 8.190 nan 0.000 0.443 35 T N 5.235 119.880 114.554 0.152 0.000 2.756 35 T HA 0.350 4.700 4.350 0.001 0.000 0.290 35 T C -0.807 174.016 174.700 0.205 0.000 0.985 35 T CA -0.141 62.080 62.100 0.202 0.000 0.955 35 T CB 0.377 69.424 68.868 0.298 0.000 0.930 35 T HN 0.522 nan 8.240 nan 0.000 0.451 36 Y N 3.942 124.324 120.300 0.136 0.000 2.383 36 Y HA 0.545 5.095 4.550 0.001 0.000 0.344 36 Y C -0.384 175.617 175.900 0.168 0.000 0.986 36 Y CA -0.761 57.445 58.100 0.177 0.000 1.175 36 Y CB 0.441 39.002 38.460 0.168 0.000 1.152 36 Y HN 0.523 nan 8.280 nan 0.000 0.511 37 D N 3.100 123.299 120.400 -0.335 0.000 2.717 37 D HA 0.667 5.308 4.640 0.001 0.000 0.223 37 D C -0.968 174.969 176.300 -0.605 0.000 1.240 37 D CA 0.158 53.957 54.000 -0.334 0.000 0.801 37 D CB 2.039 42.952 40.800 0.188 0.000 1.556 37 D HN 0.895 nan 8.370 nan 0.000 0.462 38 G N 0.906 109.113 108.800 -0.988 0.000 2.441 38 G HA2 0.512 4.472 3.960 0.001 0.000 0.294 38 G HA3 0.512 4.472 3.960 0.001 0.000 0.294 38 G C -3.080 171.133 174.900 -1.145 0.000 1.393 38 G CA -0.857 43.452 45.100 -1.318 0.000 0.796 38 G HN 0.329 nan 8.290 nan 0.000 0.494 39 P HA 0.206 nan 4.420 nan 0.000 0.274 39 P C 0.901 178.153 177.300 -0.080 0.000 1.246 39 P CA 0.171 63.215 63.100 -0.092 0.000 0.795 39 P CB 1.129 32.862 31.700 0.054 0.000 1.006 40 T N -3.211 111.354 114.554 0.019 0.000 3.081 40 T HA 0.138 4.488 4.350 0.001 0.000 0.255 40 T C 0.367 175.082 174.700 0.024 0.000 1.113 40 T CA 0.388 62.500 62.100 0.021 0.000 1.082 40 T CB -0.185 68.710 68.868 0.047 0.000 0.939 40 T HN 0.402 nan 8.240 nan 0.000 0.506 41 E N 1.760 121.972 120.200 0.021 0.000 2.266 41 E HA 0.358 4.708 4.350 0.001 0.000 0.268 41 E C -2.913 173.689 176.600 0.004 0.000 0.879 41 E CA -2.880 53.534 56.400 0.022 0.000 0.762 41 E CB 2.266 31.982 29.700 0.027 0.000 1.199 41 E HN -0.013 nan 8.360 nan 0.000 0.422 42 P HA 0.027 nan 4.420 nan 0.000 0.226 42 P C -0.968 176.333 177.300 0.002 0.000 1.783 42 P CA -0.113 62.979 63.100 -0.013 0.000 0.980 42 P CB -0.320 31.391 31.700 0.019 0.000 1.967 43 S N -1.141 114.559 115.700 0.001 0.000 2.549 43 S HA 0.317 4.787 4.470 0.001 0.000 0.297 43 S C 1.214 175.814 174.600 0.000 0.000 1.115 43 S CA -0.732 57.470 58.200 0.004 0.000 1.059 43 S CB 1.425 64.630 63.200 0.007 0.000 1.046 43 S HN -0.067 nan 8.310 nan 0.000 0.506 44 V N 2.546 122.456 119.914 -0.006 0.000 2.287 44 V HA -0.188 3.933 4.120 0.001 0.000 0.248 44 V C 2.705 178.800 176.094 0.002 0.000 1.053 44 V CA 2.566 64.861 62.300 -0.009 0.000 1.027 44 V CB -1.291 30.522 31.823 -0.018 0.000 0.646 44 V HN 0.986 nan 8.190 nan 0.000 0.447 45 S N 0.421 116.121 115.700 -0.000 0.000 2.359 45 S HA -0.180 4.290 4.470 0.001 0.000 0.224 45 S C 2.075 176.688 174.600 0.021 0.000 1.035 45 S CA 1.536 59.736 58.200 -0.001 0.000 1.018 45 S CB -0.865 62.329 63.200 -0.010 0.000 0.876 45 S HN 0.713 nan 8.310 nan 0.000 0.448 46 G N 1.016 109.845 108.800 0.048 0.000 2.446 46 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 46 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 46 G C 1.335 176.367 174.900 0.221 0.000 1.168 46 G CA 0.691 45.867 45.100 0.127 0.000 0.771 46 G HN 0.485 nan 8.290 nan 0.000 0.551 47 Q N -0.245 119.629 119.800 0.124 0.000 2.084 47 Q HA -0.060 4.281 4.340 0.001 0.000 0.202 47 Q C 2.874 178.951 176.000 0.127 0.000 0.978 47 Q CA 1.259 57.135 55.803 0.121 0.000 0.844 47 Q CB -0.268 28.485 28.738 0.025 0.000 0.898 47 Q HN 0.393 nan 8.270 nan 0.000 0.426 48 V N 1.178 121.131 119.914 0.064 0.000 2.407 48 V HA -0.295 3.825 4.120 0.001 0.000 0.248 48 V C 2.088 178.189 176.094 0.013 0.000 1.055 48 V CA 1.898 64.217 62.300 0.032 0.000 1.049 48 V CB -0.473 31.351 31.823 0.002 0.000 0.662 48 V HN 0.381 nan 8.190 nan 0.000 0.455 49 Q N -1.119 118.674 119.800 -0.013 0.000 2.079 49 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 49 Q C 2.130 177.995 176.000 -0.225 0.000 0.974 49 Q CA 1.784 57.504 55.803 -0.137 0.000 0.840 49 Q CB -0.226 28.391 28.738 -0.201 0.000 0.898 49 Q HN 0.605 nan 8.270 nan 0.000 0.430 50 F N 0.412 120.304 119.950 -0.095 0.000 2.146 50 F HA -0.176 4.352 4.527 0.001 0.000 0.298 50 F C 2.028 177.800 175.800 -0.047 0.000 1.096 50 F CA 0.978 58.899 58.000 -0.130 0.000 1.275 50 F CB -0.222 38.761 39.000 -0.028 0.000 1.008 50 F HN 0.023 nan 8.300 nan 0.000 0.480 51 I N 0.112 120.809 120.570 0.211 0.000 2.163 51 I HA -0.373 3.798 4.170 0.001 0.000 0.243 51 I C 2.100 178.266 176.117 0.083 0.000 1.085 51 I CA 1.357 62.760 61.300 0.172 0.000 1.347 51 I CB -0.518 37.548 38.000 0.111 0.000 1.044 51 I HN 0.136 nan 8.210 nan 0.000 0.408 52 N N 0.753 119.454 118.700 0.003 0.000 2.166 52 N HA -0.204 4.536 4.740 0.001 0.000 0.186 52 N C 1.651 177.112 175.510 -0.081 0.000 1.019 52 N CA 1.298 54.328 53.050 -0.034 0.000 0.856 52 N CB -0.721 37.731 38.487 -0.059 0.000 0.993 52 N HN 0.327 nan 8.380 nan 0.000 0.426 53 N N 0.347 118.931 118.700 -0.193 0.000 2.084 53 N HA -0.076 4.665 4.740 0.001 0.000 0.190 53 N C 1.371 176.704 175.510 -0.295 0.000 1.030 53 N CA 1.067 53.928 53.050 -0.315 0.000 0.849 53 N CB -0.313 37.844 38.487 -0.549 0.000 1.012 53 N HN 0.064 nan 8.380 nan 0.000 0.423 54 F N -0.058 119.794 119.950 -0.162 0.000 2.186 54 F HA -0.002 4.526 4.527 0.001 0.000 0.299 54 F C 2.343 178.101 175.800 -0.071 0.000 1.090 54 F CA 0.441 58.247 58.000 -0.323 0.000 1.307 54 F CB -0.731 37.965 39.000 -0.506 0.000 1.019 54 F HN -0.103 nan 8.300 nan 0.000 0.489 55 V N 0.342 120.347 119.914 0.151 0.000 2.295 55 V HA -0.317 3.804 4.120 0.001 0.000 0.246 55 V C 1.796 177.955 176.094 0.108 0.000 1.049 55 V CA 2.249 64.630 62.300 0.135 0.000 1.024 55 V CB -0.867 31.009 31.823 0.087 0.000 0.648 55 V HN 0.380 nan 8.190 nan 0.000 0.447 56 N N -0.296 118.436 118.700 0.054 0.000 2.289 56 N HA -0.194 4.546 4.740 0.001 0.000 0.184 56 N C 1.679 177.232 175.510 0.071 0.000 1.016 56 N CA 0.786 53.858 53.050 0.037 0.000 0.872 56 N CB -0.109 38.370 38.487 -0.012 0.000 0.973 56 N HN 0.603 nan 8.380 nan 0.000 0.433 57 Q N -0.180 119.695 119.800 0.124 0.000 2.444 57 Q HA 0.094 4.435 4.340 0.001 0.000 0.206 57 Q C 0.748 176.905 176.000 0.262 0.000 0.948 57 Q CA 0.205 56.134 55.803 0.210 0.000 0.946 57 Q CB 0.571 29.503 28.738 0.324 0.000 1.027 57 Q HN 0.425 nan 8.270 nan 0.000 0.513 58 G N 0.673 109.611 108.800 0.230 0.000 2.176 58 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 58 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 58 G C -0.358 174.679 174.900 0.228 0.000 1.024 58 G CA -0.270 44.941 45.100 0.183 0.000 0.755 58 G HN 0.262 nan 8.290 nan 0.000 0.507 59 Y N 0.413 120.781 120.300 0.115 0.000 2.652 59 Y HA 0.093 4.644 4.550 0.001 0.000 0.344 59 Y C 1.895 177.834 175.900 0.065 0.000 1.254 59 Y CA 0.627 58.786 58.100 0.098 0.000 1.480 59 Y CB 0.430 38.967 38.460 0.127 0.000 1.345 59 Y HN 0.199 nan 8.280 nan 0.000 0.617 60 N N 1.006 119.772 118.700 0.110 0.000 2.395 60 N HA 0.183 4.924 4.740 0.001 0.000 0.175 60 N C -0.257 175.317 175.510 0.106 0.000 1.029 60 N CA 0.852 53.949 53.050 0.077 0.000 0.897 60 N CB 0.401 38.897 38.487 0.015 0.000 0.991 60 N HN 0.511 nan 8.380 nan 0.000 0.441 61 A N 0.570 123.474 122.820 0.140 0.000 2.604 61 A HA 0.636 4.956 4.320 0.001 0.000 0.295 61 A C -1.697 175.972 177.584 0.143 0.000 1.067 61 A CA -0.714 51.403 52.037 0.133 0.000 0.683 61 A CB 1.136 20.203 19.000 0.113 0.000 1.281 61 A HN 0.108 nan 8.150 nan 0.000 0.407 62 L N -0.964 120.333 121.223 0.124 0.000 2.409 62 L HA 0.956 5.296 4.340 0.001 0.000 0.262 62 L C -1.145 175.806 176.870 0.134 0.000 0.992 62 L CA -0.546 54.349 54.840 0.092 0.000 0.817 62 L CB 1.670 43.768 42.059 0.065 0.000 1.350 62 L HN 0.499 nan 8.230 nan 0.000 0.411 63 I N 2.974 123.630 120.570 0.142 0.000 2.468 63 I HA 0.646 4.817 4.170 0.001 0.000 0.284 63 I C -0.991 175.250 176.117 0.207 0.000 1.038 63 I CA -0.869 60.563 61.300 0.221 0.000 1.083 63 I CB 2.039 40.212 38.000 0.288 0.000 1.223 63 I HN 0.544 nan 8.210 nan 0.000 0.443 64 V N 4.863 124.938 119.914 0.269 0.000 2.735 64 V HA 0.514 4.635 4.120 0.001 0.000 0.310 64 V C -0.399 175.724 176.094 0.049 0.000 1.061 64 V CA -0.232 62.172 62.300 0.173 0.000 0.913 64 V CB 2.397 34.259 31.823 0.066 0.000 1.005 64 V HN 0.734 nan 8.190 nan 0.000 0.428 65 S N 4.542 120.106 115.700 -0.226 0.000 2.410 65 S HA 0.415 4.886 4.470 0.001 0.000 0.304 65 S C -0.083 174.386 174.600 -0.219 0.000 1.095 65 S CA -0.092 57.836 58.200 -0.453 0.000 1.089 65 S CB 0.638 63.387 63.200 -0.752 0.000 0.968 65 S HN 1.040 nan 8.310 nan 0.000 0.480 66 S N 3.418 119.019 115.700 -0.165 0.000 2.562 66 S HA 0.256 4.727 4.470 0.001 0.000 0.275 66 S C 1.226 175.757 174.600 -0.114 0.000 1.281 66 S CA -0.566 57.560 58.200 -0.124 0.000 1.045 66 S CB 0.890 64.019 63.200 -0.118 0.000 0.962 66 S HN 1.022 nan 8.310 nan 0.000 0.503 67 V N 2.343 122.203 119.914 -0.090 0.000 3.573 67 V HA 0.376 4.497 4.120 0.001 0.000 0.270 67 V C 0.515 176.573 176.094 -0.060 0.000 1.221 67 V CA 0.491 62.751 62.300 -0.066 0.000 1.163 67 V CB -0.568 31.228 31.823 -0.045 0.000 0.847 67 V HN 0.615 nan 8.190 nan 0.000 0.468 68 S N -0.540 115.116 115.700 -0.074 0.000 2.543 68 S HA 0.607 5.077 4.470 0.001 0.000 0.271 68 S C -2.469 172.077 174.600 -0.090 0.000 1.148 68 S CA -0.632 57.526 58.200 -0.070 0.000 0.914 68 S CB 2.135 65.302 63.200 -0.055 0.000 1.096 68 S HN 0.050 nan 8.310 nan 0.000 0.471 69 P HA -0.029 nan 4.420 nan 0.000 0.216 69 P C 0.380 177.613 177.300 -0.112 0.000 1.153 69 P CA 1.426 64.462 63.100 -0.107 0.000 0.848 69 P CB 0.051 31.700 31.700 -0.086 0.000 0.787 70 D N -3.267 117.080 120.400 -0.088 0.000 2.502 70 D HA 0.099 4.740 4.640 0.001 0.000 0.232 70 D C 1.933 178.192 176.300 -0.067 0.000 1.137 70 D CA 0.390 54.339 54.000 -0.085 0.000 0.827 70 D CB -1.366 39.386 40.800 -0.078 0.000 1.141 70 D HN 0.048 nan 8.370 nan 0.000 0.517 71 G N 1.200 109.965 108.800 -0.058 0.000 2.448 71 G HA2 -0.126 3.834 3.960 0.001 0.000 0.219 71 G HA3 -0.126 3.834 3.960 0.001 0.000 0.219 71 G C 1.453 176.329 174.900 -0.040 0.000 1.127 71 G CA 0.528 45.601 45.100 -0.045 0.000 0.766 71 G HN 0.327 nan 8.290 nan 0.000 0.552 72 L N -0.092 121.103 121.223 -0.046 0.000 2.567 72 L HA 0.107 4.448 4.340 0.001 0.000 0.225 72 L C 2.547 179.394 176.870 -0.038 0.000 1.119 72 L CA -0.414 54.405 54.840 -0.034 0.000 0.871 72 L CB -0.190 41.850 42.059 -0.033 0.000 1.036 72 L HN 0.168 nan 8.230 nan 0.000 0.459 73 c N 1.221 119.789 118.600 -0.054 0.000 2.413 73 c HA -0.101 4.470 4.570 0.001 0.000 0.276 73 c C 0.437 174.502 174.090 -0.042 0.000 1.236 73 c CA 0.963 57.255 56.329 -0.060 0.000 1.735 73 c CB -1.293 41.170 42.510 -0.079 0.000 2.031 73 c HN 0.362 nan 8.230 nan 0.000 0.474 74 P HA -0.089 nan 4.420 nan 0.000 0.215 74 P C 1.574 178.864 177.300 -0.016 0.000 1.153 74 P CA 2.513 65.598 63.100 -0.025 0.000 0.853 74 P CB -0.202 31.484 31.700 -0.024 0.000 0.788 75 A N -0.792 122.021 122.820 -0.012 0.000 1.930 75 A HA -0.135 4.186 4.320 0.001 0.000 0.217 75 A C 2.218 179.807 177.584 0.008 0.000 1.175 75 A CA 1.343 53.380 52.037 -0.000 0.000 0.627 75 A CB -1.579 17.423 19.000 0.004 0.000 0.815 75 A HN 0.107 nan 8.150 nan 0.000 0.443 76 L N -0.890 120.334 121.223 0.001 0.000 2.109 76 L HA -0.133 4.208 4.340 0.001 0.000 0.207 76 L C 2.489 179.360 176.870 0.002 0.000 1.086 76 L CA 1.319 56.163 54.840 0.006 0.000 0.760 76 L CB -0.405 41.649 42.059 -0.008 0.000 0.910 76 L HN 0.350 nan 8.230 nan 0.000 0.437 77 K N -0.107 120.287 120.400 -0.011 0.000 2.148 77 K HA -0.121 4.200 4.320 0.001 0.000 0.204 77 K C 2.233 178.834 176.600 0.002 0.000 1.050 77 K CA 0.942 57.223 56.287 -0.011 0.000 0.942 77 K CB -0.045 32.442 32.500 -0.021 0.000 0.724 77 K HN 0.283 nan 8.250 nan 0.000 0.446 78 R N 0.444 120.946 120.500 0.005 0.000 2.075 78 R HA -0.077 4.264 4.340 0.001 0.000 0.232 78 R C 2.416 178.729 176.300 0.023 0.000 1.126 78 R CA 1.172 57.278 56.100 0.011 0.000 0.963 78 R CB -0.360 29.945 30.300 0.008 0.000 0.858 78 R HN 0.162 nan 8.270 nan 0.000 0.435 79 A N 1.337 124.175 122.820 0.031 0.000 1.865 79 A HA -0.192 4.128 4.320 0.001 0.000 0.217 79 A C 2.209 179.820 177.584 0.045 0.000 1.191 79 A CA 1.560 53.626 52.037 0.048 0.000 0.623 79 A CB -0.465 18.571 19.000 0.060 0.000 0.826 79 A HN 0.191 nan 8.150 nan 0.000 0.444 80 M N -0.269 119.350 119.600 0.032 0.000 2.229 80 M HA -0.149 4.331 4.480 0.001 0.000 0.264 80 M C 2.088 178.404 176.300 0.027 0.000 1.063 80 M CA 1.718 57.035 55.300 0.030 0.000 1.114 80 M CB -0.495 32.115 32.600 0.016 0.000 1.387 80 M HN 0.739 nan 8.290 nan 0.000 0.420 81 E N 0.698 120.911 120.200 0.022 0.000 2.347 81 E HA -0.161 4.190 4.350 0.001 0.000 0.196 81 E C 1.338 177.952 176.600 0.024 0.000 1.008 81 E CA 0.729 57.141 56.400 0.020 0.000 0.852 81 E CB -0.161 29.547 29.700 0.014 0.000 0.783 81 E HN 0.509 nan 8.360 nan 0.000 0.505 82 R N 0.009 120.528 120.500 0.031 0.000 2.388 82 R HA 0.163 4.503 4.340 0.001 0.000 0.247 82 R C 0.818 177.143 176.300 0.042 0.000 0.931 82 R CA 0.415 56.537 56.100 0.036 0.000 1.082 82 R CB 0.632 30.957 30.300 0.042 0.000 1.135 82 R HN 0.362 nan 8.270 nan 0.000 0.525 83 G N 0.671 109.495 108.800 0.040 0.000 2.143 83 G HA2 -0.252 3.709 3.960 0.001 0.000 0.249 83 G HA3 -0.252 3.709 3.960 0.001 0.000 0.249 83 G C 0.157 175.091 174.900 0.055 0.000 0.981 83 G CA -0.039 45.087 45.100 0.043 0.000 0.665 83 G HN 0.150 nan 8.290 nan 0.000 0.528 84 V N 1.481 121.434 119.914 0.065 0.000 2.555 84 V HA 0.480 4.600 4.120 0.001 0.000 0.286 84 V C 0.945 177.088 176.094 0.081 0.000 1.044 84 V CA -0.424 61.927 62.300 0.084 0.000 1.026 84 V CB 1.479 33.363 31.823 0.101 0.000 0.981 84 V HN 0.494 nan 8.190 nan 0.000 0.480 85 L N 7.381 128.660 121.223 0.093 0.000 2.410 85 L HA 0.350 4.691 4.340 0.001 0.000 0.273 85 L C -0.166 176.772 176.870 0.114 0.000 1.144 85 L CA 0.765 55.668 54.840 0.105 0.000 0.863 85 L CB 0.934 43.069 42.059 0.127 0.000 1.140 85 L HN 0.431 nan 8.230 nan 0.000 0.463 86 V N 7.410 127.382 119.914 0.097 0.000 2.417 86 V HA 0.529 4.649 4.120 0.001 0.000 0.291 86 V C 0.209 176.376 176.094 0.122 0.000 1.024 86 V CA -0.367 61.992 62.300 0.097 0.000 0.861 86 V CB 1.432 33.290 31.823 0.058 0.000 0.985 86 V HN 0.869 nan 8.190 nan 0.000 0.436 87 M N 3.543 123.246 119.600 0.173 0.000 2.658 87 M HA 0.640 5.121 4.480 0.001 0.000 0.295 87 M C -0.248 176.201 176.300 0.248 0.000 1.248 87 M CA -0.510 54.935 55.300 0.241 0.000 0.843 87 M CB 2.938 35.732 32.600 0.323 0.000 1.749 87 M HN 0.704 nan 8.290 nan 0.000 0.464 88 T N -1.699 113.039 114.554 0.307 0.000 2.942 88 T HA 0.814 5.165 4.350 0.001 0.000 0.289 88 T C -1.427 173.619 174.700 0.576 0.000 1.044 88 T CA -0.734 61.562 62.100 0.327 0.000 1.023 88 T CB 1.748 70.696 68.868 0.133 0.000 1.123 88 T HN 0.811 nan 8.240 nan 0.000 0.512 89 W N 1.639 123.132 121.300 0.322 0.000 3.127 89 W HA 0.543 5.203 4.660 0.001 0.000 0.330 89 W C -0.123 176.676 176.519 0.465 0.000 1.187 89 W CA -0.636 56.947 57.345 0.397 0.000 1.198 89 W CB 0.449 30.107 29.460 0.330 0.000 1.408 89 W HN 0.836 nan 8.180 nan 0.000 0.529 90 D N 1.402 122.061 120.400 0.432 0.000 4.365 90 D HA -0.260 4.381 4.640 0.001 0.000 0.198 90 D C -0.519 175.968 176.300 0.313 0.000 0.997 90 D CA 2.844 57.000 54.000 0.260 0.000 2.182 90 D CB -1.396 39.271 40.800 -0.220 0.000 1.147 90 D HN 0.492 nan 8.370 nan 0.000 0.409 91 S N 0.435 116.155 115.700 0.033 0.000 2.449 91 S HA 0.511 4.981 4.470 0.001 0.000 0.310 91 S C -0.892 173.552 174.600 -0.260 0.000 1.096 91 S CA -0.270 57.873 58.200 -0.095 0.000 1.095 91 S CB 1.434 64.549 63.200 -0.142 0.000 1.007 91 S HN 0.372 nan 8.310 nan 0.000 0.474 92 D N 2.019 122.100 120.400 -0.532 0.000 2.423 92 D HA 0.524 5.165 4.640 0.001 0.000 0.255 92 D C 0.107 176.208 176.300 -0.332 0.000 1.174 92 D CA -0.281 53.298 54.000 -0.702 0.000 1.008 92 D CB 1.462 41.601 40.800 -1.101 0.000 1.101 92 D HN 0.419 nan 8.370 nan 0.000 0.516 93 V N -1.307 118.441 119.914 -0.276 0.000 3.166 93 V HA 0.544 4.665 4.120 0.001 0.000 0.317 93 V C 0.037 175.962 176.094 -0.282 0.000 1.136 93 V CA -1.146 61.025 62.300 -0.215 0.000 1.035 93 V CB 0.968 32.696 31.823 -0.158 0.000 1.110 93 V HN 0.555 nan 8.190 nan 0.000 0.450 94 N N 2.039 120.569 118.700 -0.283 0.000 2.293 94 N HA 0.079 4.820 4.740 0.001 0.000 0.253 94 N C -1.907 173.321 175.510 -0.470 0.000 1.248 94 N CA -0.446 52.361 53.050 -0.405 0.000 0.845 94 N CB 0.794 39.090 38.487 -0.318 0.000 1.073 94 N HN 0.595 nan 8.380 nan 0.000 0.464 95 P HA -0.179 nan 4.420 nan 0.000 0.219 95 P C 0.563 177.536 177.300 -0.544 0.000 1.146 95 P CA 1.134 63.919 63.100 -0.524 0.000 0.808 95 P CB 0.059 31.464 31.700 -0.491 0.000 0.779 96 D N -1.591 118.326 120.400 -0.805 0.000 2.363 96 D HA -0.056 4.585 4.640 0.001 0.000 0.226 96 D C 0.566 176.711 176.300 -0.259 0.000 1.020 96 D CA 0.338 53.995 54.000 -0.571 0.000 0.892 96 D CB -0.876 39.582 40.800 -0.570 0.000 0.900 96 D HN 0.169 nan 8.370 nan 0.000 0.531 97 c N 0.289 118.744 118.600 -0.242 0.000 3.183 97 c HA 0.363 4.933 4.570 0.001 0.000 0.285 97 c C 0.757 174.787 174.090 -0.099 0.000 1.313 97 c CA -0.511 55.730 56.329 -0.147 0.000 1.711 97 c CB -0.972 41.449 42.510 -0.149 0.000 2.135 97 c HN 0.406 nan 8.230 nan 0.000 0.651 98 R N -1.490 118.948 120.500 -0.103 0.000 2.870 98 R HA 0.644 4.985 4.340 0.001 0.000 0.262 98 R C 0.027 176.274 176.300 -0.088 0.000 1.112 98 R CA -0.320 55.747 56.100 -0.055 0.000 0.976 98 R CB 0.107 30.396 30.300 -0.018 0.000 1.261 98 R HN -0.226 nan 8.270 nan 0.000 0.453 99 S N -1.463 114.162 115.700 -0.126 0.000 2.559 99 S HA 0.359 4.830 4.470 0.001 0.000 0.212 99 S C -0.492 173.775 174.600 -0.555 0.000 0.994 99 S CA 0.400 58.344 58.200 -0.426 0.000 0.903 99 S CB -0.155 62.703 63.200 -0.571 0.000 0.861 99 S HN 0.420 nan 8.310 nan 0.000 0.601 100 Y N -0.031 120.372 120.300 0.171 0.000 2.485 100 Y HA 0.584 5.135 4.550 0.001 0.000 0.345 100 Y C -0.887 175.187 175.900 0.291 0.000 0.998 100 Y CA -1.387 56.839 58.100 0.211 0.000 1.059 100 Y CB 0.844 39.413 38.460 0.180 0.000 1.234 100 Y HN 0.208 nan 8.280 nan 0.000 0.461 101 Y N 4.088 124.568 120.300 0.301 0.000 2.345 101 Y HA 0.499 5.050 4.550 0.001 0.000 0.331 101 Y C -1.159 174.890 175.900 0.248 0.000 0.959 101 Y CA -2.480 55.770 58.100 0.251 0.000 1.204 101 Y CB 0.549 39.141 38.460 0.220 0.000 1.135 101 Y HN 0.469 nan 8.280 nan 0.000 0.477 102 I N 6.572 127.316 120.570 0.290 0.000 2.347 102 I HA 0.103 4.273 4.170 0.001 0.000 0.294 102 I C -0.059 175.980 176.117 -0.130 0.000 1.090 102 I CA -0.016 61.352 61.300 0.113 0.000 1.314 102 I CB -0.422 37.748 38.000 0.284 0.000 1.423 102 I HN 0.575 nan 8.210 nan 0.000 0.503 103 N N 6.163 124.625 118.700 -0.396 0.000 2.399 103 N HA 0.173 4.914 4.740 0.001 0.000 0.280 103 N C 0.971 176.237 175.510 -0.408 0.000 1.008 103 N CA -0.536 52.113 53.050 -0.668 0.000 0.894 103 N CB 1.609 39.449 38.487 -1.078 0.000 1.273 103 N HN 0.422 nan 8.380 nan 0.000 0.486 104 Q N 1.812 121.320 119.800 -0.487 0.000 2.291 104 Q HA 0.129 4.470 4.340 0.001 0.000 0.206 104 Q C 0.226 175.880 176.000 -0.578 0.000 0.976 104 Q CA 0.841 56.196 55.803 -0.748 0.000 0.875 104 Q CB 0.127 27.759 28.738 -1.842 0.000 0.927 104 Q HN 0.587 nan 8.270 nan 0.000 0.450 105 G N 0.498 109.037 108.800 -0.435 0.000 2.338 105 G HA2 0.262 4.222 3.960 0.001 0.000 0.295 105 G HA3 0.262 4.222 3.960 0.001 0.000 0.295 105 G C -0.988 173.808 174.900 -0.172 0.000 1.461 105 G CA -0.331 44.586 45.100 -0.305 0.000 0.817 105 G HN 0.186 nan 8.290 nan 0.000 0.556 106 T N -0.926 113.560 114.554 -0.114 0.000 2.868 106 T HA 0.511 4.862 4.350 0.001 0.000 0.292 106 T C -1.487 173.218 174.700 0.008 0.000 1.028 106 T CA -0.995 61.085 62.100 -0.034 0.000 1.059 106 T CB 1.860 70.707 68.868 -0.035 0.000 0.991 106 T HN 0.126 nan 8.240 nan 0.000 0.531 107 P HA -0.034 nan 4.420 nan 0.000 0.218 107 P C 1.162 178.524 177.300 0.103 0.000 1.148 107 P CA 0.909 64.138 63.100 0.214 0.000 0.822 107 P CB 0.077 31.887 31.700 0.183 0.000 0.784 108 E N -0.639 119.587 120.200 0.043 0.000 2.072 108 E HA -0.148 4.202 4.350 0.001 0.000 0.190 108 E C 2.155 178.758 176.600 0.005 0.000 0.982 108 E CA 1.079 57.495 56.400 0.026 0.000 0.803 108 E CB -0.727 28.978 29.700 0.008 0.000 0.755 108 E HN 0.350 nan 8.360 nan 0.000 0.453 109 Q N -0.081 119.701 119.800 -0.030 0.000 2.084 109 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 109 Q C 2.179 178.144 176.000 -0.059 0.000 0.978 109 Q CA 1.077 56.848 55.803 -0.053 0.000 0.844 109 Q CB -0.072 28.611 28.738 -0.092 0.000 0.898 109 Q HN 0.280 nan 8.270 nan 0.000 0.426 110 L N -0.716 120.431 121.223 -0.127 0.000 2.095 110 L HA -0.024 4.316 4.340 0.001 0.000 0.204 110 L C 2.412 179.318 176.870 0.059 0.000 1.080 110 L CA 0.934 55.679 54.840 -0.159 0.000 0.759 110 L CB -0.695 40.935 42.059 -0.714 0.000 0.914 110 L HN 0.314 nan 8.230 nan 0.000 0.439 111 G N -0.136 108.713 108.800 0.081 0.000 2.440 111 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 111 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 111 G C 1.585 176.558 174.900 0.121 0.000 1.154 111 G CA 0.782 45.974 45.100 0.153 0.000 0.767 111 G HN 0.482 nan 8.290 nan 0.000 0.552 112 G N 0.611 109.459 108.800 0.079 0.000 2.408 112 G HA2 -0.087 3.873 3.960 0.001 0.000 0.217 112 G HA3 -0.087 3.873 3.960 0.001 0.000 0.217 112 G C 1.713 176.659 174.900 0.076 0.000 1.150 112 G CA 0.963 46.102 45.100 0.065 0.000 0.776 112 G HN 0.394 nan 8.290 nan 0.000 0.542 113 L N 0.616 121.892 121.223 0.088 0.000 2.017 113 L HA 0.078 4.419 4.340 0.001 0.000 0.208 113 L C 2.713 179.656 176.870 0.122 0.000 1.073 113 L CA 1.384 56.293 54.840 0.116 0.000 0.745 113 L CB -0.601 41.559 42.059 0.167 0.000 0.894 113 L HN 0.213 nan 8.230 nan 0.000 0.432 114 L N -1.689 119.595 121.223 0.103 0.000 2.012 114 L HA -0.245 4.095 4.340 0.001 0.000 0.210 114 L C 2.440 179.337 176.870 0.045 0.000 1.073 114 L CA 1.369 56.202 54.840 -0.011 0.000 0.748 114 L CB -0.805 41.203 42.059 -0.086 0.000 0.891 114 L HN 0.127 nan 8.230 nan 0.000 0.431 115 V N -0.305 119.674 119.914 0.109 0.000 2.295 115 V HA -0.282 3.839 4.120 0.001 0.000 0.246 115 V C 2.135 178.322 176.094 0.156 0.000 1.049 115 V CA 1.931 64.329 62.300 0.163 0.000 1.024 115 V CB -0.549 31.375 31.823 0.168 0.000 0.648 115 V HN 0.425 nan 8.190 nan 0.000 0.447 116 D N -0.264 120.208 120.400 0.119 0.000 2.117 116 D HA -0.166 4.475 4.640 0.001 0.000 0.197 116 D C 2.212 178.567 176.300 0.091 0.000 0.987 116 D CA 1.441 55.505 54.000 0.105 0.000 0.829 116 D CB -0.297 40.546 40.800 0.073 0.000 0.961 116 D HN 0.344 nan 8.370 nan 0.000 0.460 117 M N 0.403 120.048 119.600 0.075 0.000 2.108 117 M HA -0.148 4.333 4.480 0.001 0.000 0.261 117 M C 2.284 178.615 176.300 0.050 0.000 1.066 117 M CA 1.453 56.787 55.300 0.057 0.000 1.107 117 M CB -0.207 32.426 32.600 0.054 0.000 1.356 117 M HN -0.005 nan 8.290 nan 0.000 0.406 118 A N 0.332 123.188 122.820 0.061 0.000 1.898 118 A HA -0.009 4.312 4.320 0.001 0.000 0.216 118 A C 2.370 180.010 177.584 0.094 0.000 1.181 118 A CA 1.756 53.813 52.037 0.035 0.000 0.620 118 A CB -0.922 18.097 19.000 0.032 0.000 0.819 118 A HN 0.492 nan 8.150 nan 0.000 0.442 119 A N -0.426 122.526 122.820 0.220 0.000 1.978 119 A HA -0.172 4.149 4.320 0.001 0.000 0.220 119 A C 1.882 179.541 177.584 0.126 0.000 1.170 119 A CA 1.692 53.863 52.037 0.224 0.000 0.636 119 A CB -0.431 18.658 19.000 0.149 0.000 0.810 119 A HN 0.480 nan 8.150 nan 0.000 0.448 120 E N -0.694 119.557 120.200 0.085 0.000 2.153 120 E HA -0.145 4.205 4.350 0.001 0.000 0.194 120 E C 1.992 178.614 176.600 0.036 0.000 0.988 120 E CA 1.295 57.729 56.400 0.056 0.000 0.811 120 E CB -0.377 29.349 29.700 0.043 0.000 0.746 120 E HN 0.622 nan 8.360 nan 0.000 0.466 121 G N -0.161 108.650 108.800 0.017 0.000 2.762 121 G HA2 0.004 3.964 3.960 0.001 0.000 0.209 121 G HA3 0.004 3.964 3.960 0.001 0.000 0.209 121 G C 1.732 176.611 174.900 -0.034 0.000 1.134 121 G CA 0.037 45.131 45.100 -0.011 0.000 0.781 121 G HN 0.102 nan 8.290 nan 0.000 0.528 122 V N 0.598 120.485 119.914 -0.046 0.000 2.323 122 V HA 0.007 4.127 4.120 0.001 0.000 0.244 122 V C 1.545 177.632 176.094 -0.011 0.000 1.041 122 V CA 1.482 63.724 62.300 -0.097 0.000 1.025 122 V CB -0.490 31.183 31.823 -0.250 0.000 0.656 122 V HN 0.482 nan 8.190 nan 0.000 0.451 123 K N 0.279 120.716 120.400 0.062 0.000 3.003 123 K HA -0.263 4.058 4.320 0.001 0.000 0.257 123 K C 0.099 176.740 176.600 0.069 0.000 0.958 123 K CA 0.820 57.150 56.287 0.072 0.000 0.707 123 K CB -0.982 31.543 32.500 0.042 0.000 1.279 123 K HN 0.555 nan 8.250 nan 0.000 0.479 124 K N -0.098 120.362 120.400 0.100 0.000 2.498 124 K HA 0.182 4.503 4.320 0.001 0.000 0.254 124 K C 0.291 177.008 176.600 0.195 0.000 0.933 124 K CA -0.599 55.742 56.287 0.090 0.000 0.806 124 K CB 1.767 34.274 32.500 0.013 0.000 1.301 124 K HN 0.043 nan 8.250 nan 0.000 0.432 125 E N 2.091 122.394 120.200 0.171 0.000 2.076 125 E HA -0.041 4.310 4.350 0.001 0.000 0.190 125 E C -0.363 176.403 176.600 0.277 0.000 0.979 125 E CA 0.967 57.500 56.400 0.222 0.000 0.807 125 E CB 0.366 30.147 29.700 0.135 0.000 0.761 125 E HN 0.328 nan 8.360 nan 0.000 0.454 126 K N 0.262 120.763 120.400 0.169 0.000 2.265 126 K HA 0.554 4.874 4.320 0.001 0.000 0.267 126 K C -1.565 175.063 176.600 0.046 0.000 0.994 126 K CA -0.368 56.004 56.287 0.141 0.000 0.860 126 K CB 1.503 34.054 32.500 0.085 0.000 1.099 126 K HN 0.100 nan 8.250 nan 0.000 0.448 127 A N 4.035 126.847 122.820 -0.012 0.000 2.609 127 A HA 0.534 4.854 4.320 0.001 0.000 0.291 127 A C -1.610 175.845 177.584 -0.214 0.000 1.096 127 A CA -0.954 50.943 52.037 -0.233 0.000 0.684 127 A CB 1.427 20.056 19.000 -0.618 0.000 1.282 127 A HN 0.692 nan 8.150 nan 0.000 0.412 128 K N 0.593 120.848 120.400 -0.241 0.000 2.323 128 K HA 0.661 4.982 4.320 0.001 0.000 0.259 128 K C -1.413 175.015 176.600 -0.286 0.000 0.947 128 K CA -0.566 55.600 56.287 -0.201 0.000 0.819 128 K CB 2.240 34.652 32.500 -0.146 0.000 1.109 128 K HN 0.402 nan 8.250 nan 0.000 0.429 129 V N 1.664 121.432 119.914 -0.242 0.000 2.656 129 V HA 0.634 4.755 4.120 0.001 0.000 0.307 129 V C -0.683 175.309 176.094 -0.170 0.000 1.051 129 V CA -0.980 61.170 62.300 -0.250 0.000 0.893 129 V CB 1.789 33.488 31.823 -0.205 0.000 0.999 129 V HN 0.907 nan 8.190 nan 0.000 0.426 130 A N 3.605 126.306 122.820 -0.200 0.000 2.337 130 A HA 0.911 5.231 4.320 0.001 0.000 0.329 130 A C -1.193 176.341 177.584 -0.084 0.000 1.146 130 A CA -0.350 51.613 52.037 -0.122 0.000 0.800 130 A CB 0.803 19.695 19.000 -0.180 0.000 1.220 130 A HN 0.587 nan 8.150 nan 0.000 0.472 131 F N 1.150 121.084 119.950 -0.027 0.000 2.422 131 F HA 0.667 5.195 4.527 0.001 0.000 0.333 131 F C -0.407 175.432 175.800 0.065 0.000 1.095 131 F CA -0.263 57.778 58.000 0.069 0.000 1.038 131 F CB 1.855 40.939 39.000 0.140 0.000 1.156 131 F HN 0.460 nan 8.300 nan 0.000 0.483 132 F N 5.990 125.979 119.950 0.064 0.000 2.915 132 F HA 0.435 4.963 4.527 0.001 0.000 0.350 132 F C -1.797 174.026 175.800 0.039 0.000 1.248 132 F CA -1.420 56.514 58.000 -0.110 0.000 1.084 132 F CB 0.288 39.220 39.000 -0.113 0.000 1.391 132 F HN 0.472 nan 8.300 nan 0.000 0.548 133 Y N 1.742 121.938 120.300 -0.175 0.000 3.059 133 Y HA 0.583 5.133 4.550 0.001 0.000 0.301 133 Y C 0.897 176.708 175.900 -0.148 0.000 1.677 133 Y CA -0.308 57.649 58.100 -0.239 0.000 1.079 133 Y CB -0.145 38.284 38.460 -0.052 0.000 1.534 133 Y HN 0.196 nan 8.280 nan 0.000 0.473 134 S N 0.878 116.656 115.700 0.130 0.000 2.329 134 S HA 0.198 4.669 4.470 0.001 0.000 0.215 134 S C 0.600 175.063 174.600 -0.229 0.000 1.031 134 S CA 0.920 59.104 58.200 -0.027 0.000 0.985 134 S CB -0.906 62.323 63.200 0.047 0.000 0.917 134 S HN 1.260 nan 8.310 nan 0.000 0.441 135 S N 0.285 115.942 115.700 -0.071 0.000 2.570 135 S HA 0.557 5.027 4.470 0.001 0.000 0.270 135 S C -2.955 171.468 174.600 -0.294 0.000 1.149 135 S CA -1.162 56.807 58.200 -0.385 0.000 0.837 135 S CB 1.706 64.822 63.200 -0.141 0.000 1.124 135 S HN 0.143 nan 8.310 nan 0.000 0.465 136 P HA 0.101 nan 4.420 nan 0.000 0.245 136 P C 1.090 178.330 177.300 -0.100 0.000 1.212 136 P CA 0.800 63.673 63.100 -0.379 0.000 0.774 136 P CB -0.248 31.114 31.700 -0.563 0.000 0.999 137 T N -4.435 110.070 114.554 -0.081 0.000 3.000 137 T HA 0.114 4.465 4.350 0.001 0.000 0.248 137 T C 0.836 175.514 174.700 -0.036 0.000 1.034 137 T CA -0.102 61.972 62.100 -0.044 0.000 1.060 137 T CB -0.786 68.058 68.868 -0.039 0.000 0.983 137 T HN -0.120 nan 8.240 nan 0.000 0.482 138 V N 3.359 123.258 119.914 -0.025 0.000 2.673 138 V HA 0.103 4.223 4.120 0.001 0.000 0.303 138 V C 1.586 177.612 176.094 -0.114 0.000 1.046 138 V CA 0.839 63.104 62.300 -0.058 0.000 1.126 138 V CB 0.777 32.575 31.823 -0.042 0.000 0.934 138 V HN 0.633 nan 8.190 nan 0.000 0.487 139 T N 4.606 119.070 114.554 -0.149 0.000 2.674 139 T HA -0.157 4.193 4.350 0.001 0.000 0.265 139 T C 1.502 176.017 174.700 -0.307 0.000 1.039 139 T CA 1.697 63.690 62.100 -0.179 0.000 1.150 139 T CB -0.359 68.406 68.868 -0.171 0.000 0.864 139 T HN 0.997 nan 8.240 nan 0.000 0.427 140 D N 1.895 122.032 120.400 -0.438 0.000 2.077 140 D HA -0.166 4.475 4.640 0.001 0.000 0.196 140 D C 2.088 177.505 176.300 -1.471 0.000 0.986 140 D CA 1.333 54.804 54.000 -0.882 0.000 0.829 140 D CB -0.818 39.496 40.800 -0.810 0.000 0.983 140 D HN 0.425 nan 8.370 nan 0.000 0.453 141 Q N -0.010 119.160 119.800 -1.049 0.000 2.119 141 Q HA -0.042 4.299 4.340 0.001 0.000 0.201 141 Q C 2.129 177.736 176.000 -0.656 0.000 0.972 141 Q CA 0.923 56.212 55.803 -0.857 0.000 0.847 141 Q CB -0.155 28.305 28.738 -0.462 0.000 0.903 141 Q HN 0.382 nan 8.270 nan 0.000 0.433 142 N N 0.603 119.071 118.700 -0.386 0.000 2.188 142 N HA -0.109 4.631 4.740 0.001 0.000 0.184 142 N C 1.762 177.181 175.510 -0.152 0.000 1.018 142 N CA 1.168 54.119 53.050 -0.166 0.000 0.858 142 N CB -0.093 38.398 38.487 0.008 0.000 0.989 142 N HN 0.212 nan 8.380 nan 0.000 0.426 143 A N 1.452 124.142 122.820 -0.216 0.000 1.883 143 A HA -0.146 4.175 4.320 0.001 0.000 0.217 143 A C 1.874 179.493 177.584 0.057 0.000 1.186 143 A CA 1.156 53.137 52.037 -0.094 0.000 0.624 143 A CB -0.868 18.065 19.000 -0.111 0.000 0.822 143 A HN 0.352 nan 8.150 nan 0.000 0.444 144 W N -0.529 120.754 121.300 -0.029 0.000 2.381 144 W HA 0.057 4.718 4.660 0.001 0.000 0.301 144 W C 2.776 179.287 176.519 -0.014 0.000 1.205 144 W CA 0.534 57.885 57.345 0.010 0.000 1.285 144 W CB -1.453 28.054 29.460 0.080 0.000 1.133 144 W HN 0.446 nan 8.180 nan 0.000 0.521 145 A N 0.360 123.229 122.820 0.081 0.000 1.902 145 A HA -0.233 4.087 4.320 0.001 0.000 0.217 145 A C 2.021 179.548 177.584 -0.096 0.000 1.181 145 A CA 1.939 53.955 52.037 -0.035 0.000 0.623 145 A CB -0.941 17.909 19.000 -0.249 0.000 0.818 145 A HN 0.375 nan 8.150 nan 0.000 0.443 146 E N -0.088 120.083 120.200 -0.047 0.000 2.077 146 E HA -0.148 4.203 4.350 0.001 0.000 0.193 146 E C 2.104 178.705 176.600 0.003 0.000 0.989 146 E CA 1.103 57.481 56.400 -0.037 0.000 0.800 146 E CB -0.252 29.443 29.700 -0.009 0.000 0.746 146 E HN 0.534 nan 8.360 nan 0.000 0.452 147 A N 1.097 123.953 122.820 0.059 0.000 1.930 147 A HA -0.044 4.276 4.320 0.001 0.000 0.217 147 A C 2.378 180.016 177.584 0.090 0.000 1.175 147 A CA 1.638 53.721 52.037 0.076 0.000 0.627 147 A CB -0.681 18.385 19.000 0.109 0.000 0.815 147 A HN 0.414 nan 8.150 nan 0.000 0.443 148 A N -0.009 122.895 122.820 0.140 0.000 1.902 148 A HA -0.166 4.155 4.320 0.001 0.000 0.217 148 A C 2.101 179.802 177.584 0.194 0.000 1.181 148 A CA 1.839 54.006 52.037 0.217 0.000 0.623 148 A CB -0.432 18.807 19.000 0.399 0.000 0.818 148 A HN 0.537 nan 8.150 nan 0.000 0.443 149 K N -0.301 120.131 120.400 0.053 0.000 2.097 149 K HA -0.035 4.286 4.320 0.001 0.000 0.206 149 K C 2.259 178.881 176.600 0.037 0.000 1.049 149 K CA 1.052 57.341 56.287 0.004 0.000 0.933 149 K CB -0.302 32.094 32.500 -0.172 0.000 0.717 149 K HN 0.448 nan 8.250 nan 0.000 0.442 150 A N 1.768 124.601 122.820 0.022 0.000 1.902 150 A HA -0.186 4.134 4.320 0.001 0.000 0.217 150 A C 1.867 179.456 177.584 0.008 0.000 1.181 150 A CA 1.467 53.512 52.037 0.013 0.000 0.623 150 A CB -0.230 18.776 19.000 0.010 0.000 0.818 150 A HN 0.173 nan 8.150 nan 0.000 0.443 151 K N -0.478 119.936 120.400 0.024 0.000 2.057 151 K HA 0.009 4.329 4.320 0.001 0.000 0.206 151 K C 1.783 178.360 176.600 -0.038 0.000 1.050 151 K CA 1.372 57.654 56.287 -0.008 0.000 0.935 151 K CB -0.332 32.179 32.500 0.019 0.000 0.715 151 K HN 0.511 nan 8.250 nan 0.000 0.439 152 I N 1.124 121.719 120.570 0.042 0.000 2.208 152 I HA -0.296 3.875 4.170 0.001 0.000 0.245 152 I C 2.447 178.551 176.117 -0.023 0.000 1.097 152 I CA 1.158 62.477 61.300 0.032 0.000 1.363 152 I CB -0.365 37.770 38.000 0.225 0.000 1.051 152 I HN 0.160 nan 8.210 nan 0.000 0.413 153 A N 0.156 122.982 122.820 0.010 0.000 1.972 153 A HA -0.237 4.084 4.320 0.001 0.000 0.219 153 A C 2.372 179.927 177.584 -0.049 0.000 1.169 153 A CA 1.763 53.801 52.037 0.000 0.000 0.635 153 A CB -0.352 18.654 19.000 0.011 0.000 0.810 153 A HN 0.366 nan 8.150 nan 0.000 0.446 154 K N -0.932 119.418 120.400 -0.083 0.000 2.141 154 K HA 0.032 4.353 4.320 0.001 0.000 0.202 154 K C 1.827 178.309 176.600 -0.196 0.000 1.045 154 K CA 0.893 57.114 56.287 -0.110 0.000 0.971 154 K CB 0.043 32.491 32.500 -0.087 0.000 0.795 154 K HN 0.528 nan 8.250 nan 0.000 0.459 155 E N -0.773 119.234 120.200 -0.322 0.000 2.170 155 E HA -0.040 4.310 4.350 0.001 0.000 0.191 155 E C -0.087 176.015 176.600 -0.830 0.000 0.981 155 E CA 0.582 56.629 56.400 -0.590 0.000 0.830 155 E CB 0.372 29.595 29.700 -0.795 0.000 0.775 155 E HN 0.312 nan 8.360 nan 0.000 0.470 156 H N -0.069 118.757 119.070 -0.407 0.000 2.379 156 H HA 0.146 4.703 4.556 0.001 0.000 0.229 156 H C -1.989 173.153 175.328 -0.309 0.000 1.423 156 H CA -1.695 53.992 56.048 -0.602 0.000 1.375 156 H CB 0.759 29.545 29.762 -1.627 0.000 1.592 156 H HN 0.117 nan 8.280 nan 0.000 0.507 157 P HA -0.077 nan 4.420 nan 0.000 0.225 157 P C 1.597 178.947 177.300 0.084 0.000 1.148 157 P CA 0.864 63.967 63.100 0.005 0.000 0.779 157 P CB 0.091 31.784 31.700 -0.011 0.000 0.780 158 G N -1.959 106.920 108.800 0.131 0.000 2.712 158 G HA2 -0.060 3.901 3.960 0.001 0.000 0.212 158 G HA3 -0.060 3.901 3.960 0.001 0.000 0.212 158 G C -0.115 174.995 174.900 0.349 0.000 1.142 158 G CA -0.250 44.974 45.100 0.208 0.000 0.789 158 G HN 0.116 nan 8.290 nan 0.000 0.535 159 W N 1.141 122.480 121.300 0.064 0.000 2.238 159 W HA 0.493 5.154 4.660 0.001 0.000 0.321 159 W C 0.362 176.904 176.519 0.037 0.000 1.293 159 W CA -1.598 55.771 57.345 0.041 0.000 1.204 159 W CB 0.489 29.980 29.460 0.052 0.000 1.167 159 W HN -0.027 nan 8.180 nan 0.000 0.553 160 E N 3.491 123.807 120.200 0.193 0.000 2.129 160 E HA 0.224 4.575 4.350 0.001 0.000 0.268 160 E C -0.684 175.960 176.600 0.074 0.000 0.900 160 E CA -0.641 55.826 56.400 0.111 0.000 0.755 160 E CB 0.737 30.468 29.700 0.052 0.000 1.117 160 E HN 0.135 nan 8.360 nan 0.000 0.410 161 I N 6.878 127.514 120.570 0.111 0.000 2.389 161 I HA -0.032 4.138 4.170 0.001 0.000 0.295 161 I C 1.421 177.538 176.117 0.001 0.000 1.117 161 I CA 0.171 61.531 61.300 0.099 0.000 1.317 161 I CB 0.237 38.337 38.000 0.166 0.000 1.431 161 I HN 0.487 nan 8.210 nan 0.000 0.521 162 V N 2.800 122.639 119.914 -0.126 0.000 3.052 162 V HA 0.187 4.308 4.120 0.001 0.000 0.254 162 V C 0.816 176.780 176.094 -0.216 0.000 1.100 162 V CA 0.758 62.915 62.300 -0.238 0.000 1.112 162 V CB 0.178 31.655 31.823 -0.577 0.000 0.738 162 V HN 0.785 nan 8.190 nan 0.000 0.469 163 T N -0.677 113.775 114.554 -0.170 0.000 2.893 163 T HA 0.487 4.838 4.350 0.001 0.000 0.337 163 T C -1.193 173.498 174.700 -0.016 0.000 1.587 163 T CA 0.051 62.109 62.100 -0.069 0.000 1.066 163 T CB 2.002 70.838 68.868 -0.053 0.000 1.414 163 T HN 0.343 nan 8.240 nan 0.000 0.488 164 T N 3.979 118.513 114.554 -0.034 0.000 2.881 164 T HA 0.634 4.985 4.350 0.001 0.000 0.291 164 T C -0.854 173.638 174.700 -0.346 0.000 0.990 164 T CA -0.611 61.414 62.100 -0.125 0.000 0.976 164 T CB 1.549 70.357 68.868 -0.099 0.000 0.970 164 T HN 0.574 nan 8.240 nan 0.000 0.438 165 Q N 1.501 120.997 119.800 -0.506 0.000 2.587 165 Q HA 0.642 4.983 4.340 0.001 0.000 0.293 165 Q C -1.561 173.996 176.000 -0.739 0.000 1.083 165 Q CA -1.061 54.428 55.803 -0.523 0.000 0.792 165 Q CB 2.508 31.122 28.738 -0.207 0.000 1.484 165 Q HN 0.629 nan 8.270 nan 0.000 0.446 166 Y N -1.671 118.613 120.300 -0.027 0.000 2.512 166 Y HA 0.535 5.086 4.550 0.001 0.000 0.348 166 Y C 0.695 176.609 175.900 0.024 0.000 0.990 166 Y CA -0.779 57.211 58.100 -0.183 0.000 1.033 166 Y CB 2.102 40.184 38.460 -0.631 0.000 1.259 166 Y HN 0.831 nan 8.280 nan 0.000 0.461 167 G N -0.387 108.489 108.800 0.127 0.000 3.079 167 G HA2 0.060 4.021 3.960 0.001 0.000 0.233 167 G HA3 0.060 4.021 3.960 0.001 0.000 0.233 167 G C -0.545 174.490 174.900 0.225 0.000 1.062 167 G CA -0.249 45.006 45.100 0.259 0.000 0.809 167 G HN 0.771 nan 8.290 nan 0.000 0.535 168 Y N 0.682 121.064 120.300 0.136 0.000 3.825 168 Y HA -0.269 4.281 4.550 0.001 0.000 0.221 168 Y C 1.050 176.993 175.900 0.072 0.000 1.195 168 Y CA 0.467 58.620 58.100 0.088 0.000 1.699 168 Y CB -2.581 35.919 38.460 0.068 0.000 1.531 168 Y HN 0.470 nan 8.280 nan 0.000 0.640 169 N N -0.652 118.128 118.700 0.134 0.000 2.714 169 N HA -0.242 4.499 4.740 0.001 0.000 0.250 169 N C -0.434 175.154 175.510 0.131 0.000 1.117 169 N CA 1.441 54.566 53.050 0.125 0.000 0.719 169 N CB -0.672 37.898 38.487 0.138 0.000 1.081 169 N HN 0.774 nan 8.380 nan 0.000 0.557 170 D N -1.247 119.237 120.400 0.140 0.000 2.629 170 D HA 0.632 5.272 4.640 0.001 0.000 0.250 170 D C 0.802 177.173 176.300 0.119 0.000 1.126 170 D CA -0.011 54.067 54.000 0.130 0.000 0.852 170 D CB 1.314 42.202 40.800 0.146 0.000 1.335 170 D HN 0.087 nan 8.370 nan 0.000 0.518 171 A N 3.101 125.980 122.820 0.099 0.000 1.877 171 A HA -0.193 4.128 4.320 0.001 0.000 0.216 171 A C 1.901 179.542 177.584 0.096 0.000 1.186 171 A CA 1.256 53.347 52.037 0.090 0.000 0.620 171 A CB -0.375 18.671 19.000 0.078 0.000 0.822 171 A HN 0.659 nan 8.150 nan 0.000 0.443 172 Q N -0.028 119.825 119.800 0.088 0.000 2.046 172 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 172 Q C 2.044 178.103 176.000 0.097 0.000 0.975 172 Q CA 1.759 57.610 55.803 0.080 0.000 0.836 172 Q CB -0.392 28.384 28.738 0.063 0.000 0.896 172 Q HN 0.734 nan 8.270 nan 0.000 0.428 173 K N 0.253 120.726 120.400 0.122 0.000 2.057 173 K HA -0.060 4.261 4.320 0.001 0.000 0.207 173 K C 2.337 179.056 176.600 0.198 0.000 1.049 173 K CA 1.371 57.754 56.287 0.159 0.000 0.931 173 K CB -0.059 32.572 32.500 0.218 0.000 0.714 173 K HN -0.003 nan 8.250 nan 0.000 0.440 174 S N 1.187 117.023 115.700 0.226 0.000 2.383 174 S HA -0.069 4.402 4.470 0.001 0.000 0.227 174 S C 1.723 176.494 174.600 0.284 0.000 1.026 174 S CA 0.663 59.081 58.200 0.363 0.000 0.981 174 S CB -0.140 63.214 63.200 0.256 0.000 0.818 174 S HN 0.171 nan 8.310 nan 0.000 0.472 175 L N 1.987 123.304 121.223 0.156 0.000 2.017 175 L HA -0.088 4.253 4.340 0.001 0.000 0.208 175 L C 2.394 179.285 176.870 0.035 0.000 1.073 175 L CA 1.829 56.721 54.840 0.086 0.000 0.745 175 L CB -1.281 40.819 42.059 0.068 0.000 0.894 175 L HN 0.295 nan 8.230 nan 0.000 0.432 176 Q N -1.007 118.817 119.800 0.041 0.000 2.084 176 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 176 Q C 2.084 178.058 176.000 -0.043 0.000 0.978 176 Q CA 1.912 57.719 55.803 0.007 0.000 0.844 176 Q CB -0.721 28.033 28.738 0.027 0.000 0.898 176 Q HN 0.476 nan 8.270 nan 0.000 0.426 177 T N 1.448 115.970 114.554 -0.053 0.000 2.708 177 T HA -0.107 4.244 4.350 0.001 0.000 0.266 177 T C 1.866 176.312 174.700 -0.423 0.000 1.037 177 T CA 1.510 63.484 62.100 -0.211 0.000 1.146 177 T CB -0.265 68.477 68.868 -0.211 0.000 0.865 177 T HN 0.419 nan 8.240 nan 0.000 0.435 178 A N 1.586 124.136 122.820 -0.450 0.000 1.902 178 A HA -0.147 4.173 4.320 0.001 0.000 0.217 178 A C 2.203 179.663 177.584 -0.207 0.000 1.181 178 A CA 1.672 53.463 52.037 -0.410 0.000 0.623 178 A CB -0.549 18.360 19.000 -0.150 0.000 0.818 178 A HN 0.572 nan 8.150 nan 0.000 0.443 179 E N -0.653 119.473 120.200 -0.123 0.000 2.106 179 E HA -0.134 4.216 4.350 0.001 0.000 0.192 179 E C 2.281 178.829 176.600 -0.087 0.000 0.984 179 E CA 1.103 57.455 56.400 -0.080 0.000 0.806 179 E CB -0.183 29.489 29.700 -0.046 0.000 0.750 179 E HN 0.589 nan 8.360 nan 0.000 0.458 180 S N 0.703 116.342 115.700 -0.101 0.000 2.356 180 S HA -0.156 4.314 4.470 0.001 0.000 0.223 180 S C 2.013 176.559 174.600 -0.091 0.000 1.032 180 S CA 0.876 59.020 58.200 -0.093 0.000 1.005 180 S CB -0.209 62.941 63.200 -0.083 0.000 0.867 180 S HN 0.175 nan 8.310 nan 0.000 0.449 181 I N 1.172 121.674 120.570 -0.113 0.000 2.163 181 I HA -0.223 3.948 4.170 0.001 0.000 0.243 181 I C 2.284 178.428 176.117 0.045 0.000 1.085 181 I CA 1.328 62.617 61.300 -0.018 0.000 1.347 181 I CB -0.384 37.529 38.000 -0.145 0.000 1.044 181 I HN 0.322 nan 8.210 nan 0.000 0.408 182 L N -0.191 121.011 121.223 -0.035 0.000 2.056 182 L HA -0.239 4.101 4.340 0.001 0.000 0.207 182 L C 2.612 179.465 176.870 -0.029 0.000 1.078 182 L CA 1.469 56.297 54.840 -0.020 0.000 0.749 182 L CB -0.529 41.503 42.059 -0.044 0.000 0.901 182 L HN 0.302 nan 8.230 nan 0.000 0.433 183 Q N -0.981 118.783 119.800 -0.059 0.000 2.224 183 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 183 Q C 2.078 177.997 176.000 -0.135 0.000 0.970 183 Q CA 1.716 57.472 55.803 -0.079 0.000 0.865 183 Q CB -0.005 28.689 28.738 -0.072 0.000 0.922 183 Q HN 0.461 nan 8.270 nan 0.000 0.445 184 T N -0.513 113.917 114.554 -0.208 0.000 2.942 184 T HA -0.067 4.284 4.350 0.001 0.000 0.265 184 T C -0.243 174.069 174.700 -0.646 0.000 1.062 184 T CA 0.889 62.714 62.100 -0.457 0.000 1.139 184 T CB 0.038 68.528 68.868 -0.630 0.000 0.883 184 T HN 0.166 nan 8.240 nan 0.000 0.468 185 Y N 1.390 121.656 120.300 -0.058 0.000 2.863 185 Y HA 0.311 4.862 4.550 0.001 0.000 0.348 185 Y C -1.864 174.002 175.900 -0.056 0.000 1.028 185 Y CA -3.096 54.970 58.100 -0.056 0.000 1.213 185 Y CB 1.080 39.502 38.460 -0.064 0.000 1.120 185 Y HN 0.042 nan 8.280 nan 0.000 0.598 186 P HA -0.123 nan 4.420 nan 0.000 0.225 186 P C 0.252 177.561 177.300 0.015 0.000 1.148 186 P CA 1.358 64.462 63.100 0.006 0.000 0.779 186 P CB 0.433 32.124 31.700 -0.015 0.000 0.780 187 D N -1.379 119.043 120.400 0.036 0.000 2.501 187 D HA 0.083 4.724 4.640 0.001 0.000 0.226 187 D C 0.425 176.720 176.300 -0.008 0.000 1.198 187 D CA -0.890 53.116 54.000 0.010 0.000 0.830 187 D CB -0.790 40.017 40.800 0.011 0.000 1.014 187 D HN 0.018 nan 8.370 nan 0.000 0.496 188 L N 1.202 122.427 121.223 0.004 0.000 2.525 188 L HA 0.089 4.429 4.340 0.001 0.000 0.278 188 L C 0.730 177.534 176.870 -0.109 0.000 1.218 188 L CA 0.871 55.675 54.840 -0.059 0.000 0.878 188 L CB 0.650 42.686 42.059 -0.038 0.000 1.127 188 L HN -0.087 nan 8.230 nan 0.000 0.492 189 D N 3.413 123.706 120.400 -0.179 0.000 2.422 189 D HA 0.298 4.938 4.640 0.001 0.000 0.218 189 D C -0.080 176.069 176.300 -0.251 0.000 1.047 189 D CA 0.812 54.684 54.000 -0.213 0.000 0.885 189 D CB 0.651 41.285 40.800 -0.277 0.000 1.035 189 D HN 0.560 nan 8.370 nan 0.000 0.502 190 A N 0.407 123.057 122.820 -0.284 0.000 2.604 190 A HA 0.661 4.981 4.320 0.001 0.000 0.295 190 A C -1.567 175.866 177.584 -0.251 0.000 1.067 190 A CA -0.568 51.298 52.037 -0.284 0.000 0.683 190 A CB 1.362 20.120 19.000 -0.403 0.000 1.281 190 A HN 0.006 nan 8.150 nan 0.000 0.407 191 I N 1.741 122.185 120.570 -0.210 0.000 2.447 191 I HA 0.403 4.574 4.170 0.001 0.000 0.287 191 I C -0.979 175.002 176.117 -0.225 0.000 1.023 191 I CA -0.296 60.893 61.300 -0.185 0.000 1.083 191 I CB 1.823 39.770 38.000 -0.088 0.000 1.245 191 I HN 0.493 nan 8.210 nan 0.000 0.434 192 I N 5.909 126.265 120.570 -0.356 0.000 2.328 192 I HA 0.473 4.643 4.170 0.001 0.000 0.287 192 I C 0.204 176.151 176.117 -0.283 0.000 1.012 192 I CA -0.285 60.755 61.300 -0.433 0.000 1.195 192 I CB 1.553 39.053 38.000 -0.832 0.000 1.350 192 I HN 0.637 nan 8.210 nan 0.000 0.464 193 A N 8.952 131.650 122.820 -0.204 0.000 2.938 193 A HA 0.524 4.844 4.320 0.001 0.000 0.344 193 A C -2.419 175.050 177.584 -0.191 0.000 1.142 193 A CA -1.256 50.691 52.037 -0.151 0.000 0.841 193 A CB -0.022 18.879 19.000 -0.165 0.000 1.083 193 A HN 0.395 nan 8.150 nan 0.000 0.479 194 P HA 0.249 nan 4.420 nan 0.000 0.220 194 P C -1.071 176.315 177.300 0.143 0.000 1.806 194 P CA 0.600 63.625 63.100 -0.126 0.000 0.976 194 P CB -0.264 31.426 31.700 -0.017 0.000 1.952 195 D N -0.341 120.079 120.400 0.033 0.000 2.836 195 D HA 0.409 5.049 4.640 0.001 0.000 0.215 195 D C 0.862 177.115 176.300 -0.078 0.000 1.255 195 D CA -0.639 53.366 54.000 0.009 0.000 0.822 195 D CB 1.170 41.945 40.800 -0.042 0.000 1.656 195 D HN -0.120 nan 8.370 nan 0.000 0.511 196 A N 3.198 125.970 122.820 -0.080 0.000 2.019 196 A HA -0.141 4.179 4.320 0.001 0.000 0.219 196 A C 1.545 179.080 177.584 -0.082 0.000 1.164 196 A CA 1.193 53.171 52.037 -0.099 0.000 0.644 196 A CB -0.299 18.638 19.000 -0.106 0.000 0.805 196 A HN 0.655 nan 8.150 nan 0.000 0.449 197 N N -0.532 118.126 118.700 -0.070 0.000 2.432 197 N HA 0.080 4.821 4.740 0.001 0.000 0.174 197 N C 1.925 177.342 175.510 -0.155 0.000 1.037 197 N CA 1.013 54.026 53.050 -0.062 0.000 0.892 197 N CB -0.156 38.333 38.487 0.003 0.000 1.049 197 N HN 0.415 nan 8.380 nan 0.000 0.442 198 A N 1.527 124.155 122.820 -0.320 0.000 1.898 198 A HA -0.081 4.240 4.320 0.001 0.000 0.216 198 A C 2.206 179.528 177.584 -0.437 0.000 1.181 198 A CA 0.872 52.476 52.037 -0.723 0.000 0.620 198 A CB -0.587 17.631 19.000 -1.303 0.000 0.819 198 A HN 0.186 nan 8.150 nan 0.000 0.442 199 L N 0.735 121.774 121.223 -0.306 0.000 1.994 199 L HA -0.045 4.296 4.340 0.001 0.000 0.208 199 L C -0.673 176.042 176.870 -0.260 0.000 1.071 199 L CA 2.569 57.266 54.840 -0.238 0.000 0.745 199 L CB -1.087 40.831 42.059 -0.236 0.000 0.892 199 L HN 0.220 nan 8.230 nan 0.000 0.431 200 P HA -0.103 nan 4.420 nan 0.000 0.221 200 P C 1.378 178.498 177.300 -0.300 0.000 1.150 200 P CA 1.794 64.682 63.100 -0.352 0.000 0.800 200 P CB -0.169 31.456 31.700 -0.125 0.000 0.787 201 A N 0.709 123.465 122.820 -0.107 0.000 1.898 201 A HA -0.025 4.296 4.320 0.001 0.000 0.216 201 A C 2.477 180.074 177.584 0.021 0.000 1.181 201 A CA 2.003 54.049 52.037 0.015 0.000 0.620 201 A CB -1.477 17.618 19.000 0.158 0.000 0.819 201 A HN 0.219 nan 8.150 nan 0.000 0.442 202 A N 0.005 122.869 122.820 0.072 0.000 1.877 202 A HA 0.155 4.476 4.320 0.001 0.000 0.216 202 A C 2.533 180.044 177.584 -0.121 0.000 1.186 202 A CA 2.139 54.200 52.037 0.039 0.000 0.620 202 A CB -1.127 17.944 19.000 0.118 0.000 0.822 202 A HN 1.077 nan 8.150 nan 0.000 0.443 203 A N -0.935 121.710 122.820 -0.291 0.000 1.892 203 A HA -0.262 4.059 4.320 0.001 0.000 0.218 203 A C 2.180 179.567 177.584 -0.327 0.000 1.188 203 A CA 2.354 54.129 52.037 -0.437 0.000 0.631 203 A CB -0.593 17.818 19.000 -0.983 0.000 0.822 203 A HN 0.547 nan 8.150 nan 0.000 0.447 204 Q N -0.301 119.296 119.800 -0.339 0.000 2.050 204 Q HA -0.009 4.331 4.340 0.001 0.000 0.202 204 Q C 2.097 178.100 176.000 0.005 0.000 0.980 204 Q CA 2.280 58.070 55.803 -0.021 0.000 0.840 204 Q CB -0.684 28.085 28.738 0.052 0.000 0.898 204 Q HN 0.552 nan 8.270 nan 0.000 0.424 205 A N 0.282 123.086 122.820 -0.027 0.000 1.933 205 A HA -0.062 4.259 4.320 0.001 0.000 0.218 205 A C 2.287 179.859 177.584 -0.021 0.000 1.175 205 A CA 1.935 53.961 52.037 -0.019 0.000 0.628 205 A CB -1.173 17.805 19.000 -0.036 0.000 0.814 205 A HN 0.516 nan 8.150 nan 0.000 0.444 206 A N -0.196 122.604 122.820 -0.034 0.000 1.902 206 A HA -0.185 4.136 4.320 0.001 0.000 0.217 206 A C 1.936 179.521 177.584 0.001 0.000 1.181 206 A CA 1.663 53.684 52.037 -0.026 0.000 0.623 206 A CB -0.507 18.470 19.000 -0.039 0.000 0.818 206 A HN 0.652 nan 8.150 nan 0.000 0.443 207 E N -0.133 120.081 120.200 0.025 0.000 2.047 207 E HA -0.185 4.166 4.350 0.001 0.000 0.191 207 E C 1.808 178.428 176.600 0.033 0.000 0.987 207 E CA 1.091 57.521 56.400 0.050 0.000 0.799 207 E CB -0.269 29.494 29.700 0.105 0.000 0.752 207 E HN 0.535 nan 8.360 nan 0.000 0.449 208 N N 0.767 119.485 118.700 0.030 0.000 2.094 208 N HA -0.160 4.580 4.740 0.001 0.000 0.191 208 N C 1.573 177.088 175.510 0.008 0.000 1.023 208 N CA 1.114 54.175 53.050 0.020 0.000 0.857 208 N CB -0.119 38.377 38.487 0.016 0.000 1.013 208 N HN 0.170 nan 8.380 nan 0.000 0.426 209 L N 0.233 121.457 121.223 0.001 0.000 2.667 209 L HA 0.200 4.540 4.340 0.001 0.000 0.232 209 L C -0.135 176.732 176.870 -0.006 0.000 1.138 209 L CA -0.167 54.669 54.840 -0.007 0.000 0.921 209 L CB 0.112 42.162 42.059 -0.016 0.000 1.180 209 L HN -0.096 nan 8.230 nan 0.000 0.487 210 K N 1.192 121.592 120.400 0.000 0.000 3.148 210 K HA -0.190 4.130 4.320 0.001 0.000 0.267 210 K C 0.521 177.118 176.600 -0.006 0.000 0.996 210 K CA 0.421 56.708 56.287 0.001 0.000 0.737 210 K CB -1.365 31.135 32.500 0.000 0.000 1.308 210 K HN 0.268 nan 8.250 nan 0.000 0.470 211 R N -1.273 119.221 120.500 -0.009 0.000 2.437 211 R HA 0.238 4.579 4.340 0.001 0.000 0.257 211 R C 1.678 177.966 176.300 -0.020 0.000 0.927 211 R CA 0.710 56.799 56.100 -0.017 0.000 1.078 211 R CB 0.496 30.781 30.300 -0.024 0.000 1.161 211 R HN 0.294 nan 8.270 nan 0.000 0.529 212 A N 1.069 123.882 122.820 -0.011 0.000 2.066 212 A HA -0.077 4.243 4.320 0.001 0.000 0.218 212 A C 1.499 179.076 177.584 -0.011 0.000 1.157 212 A CA 0.982 53.013 52.037 -0.009 0.000 0.670 212 A CB 0.054 19.060 19.000 0.010 0.000 0.804 212 A HN 0.032 nan 8.150 nan 0.000 0.453 213 E N -0.400 119.794 120.200 -0.010 0.000 2.285 213 E HA -0.042 4.309 4.350 0.001 0.000 0.194 213 E C 1.798 178.384 176.600 -0.022 0.000 0.997 213 E CA 1.054 57.447 56.400 -0.011 0.000 0.845 213 E CB -0.383 29.313 29.700 -0.007 0.000 0.782 213 E HN 0.573 nan 8.360 nan 0.000 0.491 214 G N 0.162 108.944 108.800 -0.030 0.000 2.784 214 G HA2 0.132 4.093 3.960 0.001 0.000 0.208 214 G HA3 0.132 4.093 3.960 0.001 0.000 0.208 214 G C 0.396 175.259 174.900 -0.062 0.000 1.120 214 G CA -0.111 44.964 45.100 -0.041 0.000 0.774 214 G HN 0.039 nan 8.290 nan 0.000 0.528 215 V N 1.836 121.713 119.914 -0.062 0.000 2.370 215 V HA 0.368 4.489 4.120 0.001 0.000 0.283 215 V C -0.060 175.982 176.094 -0.086 0.000 1.023 215 V CA -0.591 61.657 62.300 -0.087 0.000 0.857 215 V CB 1.331 33.105 31.823 -0.081 0.000 0.985 215 V HN 0.028 nan 8.190 nan 0.000 0.443 216 T N 6.955 121.441 114.554 -0.114 0.000 2.779 216 T HA 0.500 4.850 4.350 0.001 0.000 0.296 216 T C -0.048 174.588 174.700 -0.107 0.000 0.938 216 T CA 0.315 62.354 62.100 -0.100 0.000 1.119 216 T CB -0.076 68.719 68.868 -0.121 0.000 0.891 216 T HN 0.404 nan 8.240 nan 0.000 0.526 217 I N 4.929 125.455 120.570 -0.073 0.000 2.382 217 I HA 0.525 4.695 4.170 0.001 0.000 0.286 217 I C 0.050 176.137 176.117 -0.051 0.000 1.002 217 I CA -0.973 60.280 61.300 -0.077 0.000 1.135 217 I CB 1.336 39.291 38.000 -0.075 0.000 1.288 217 I HN 0.353 nan 8.210 nan 0.000 0.448 218 V N 2.688 122.556 119.914 -0.076 0.000 3.102 218 V HA 1.121 5.242 4.120 0.001 0.000 0.312 218 V C -0.162 175.869 176.094 -0.105 0.000 1.135 218 V CA -0.242 62.034 62.300 -0.040 0.000 1.022 218 V CB 1.681 33.484 31.823 -0.033 0.000 1.056 218 V HN 0.919 nan 8.190 nan 0.000 0.436 219 G N 0.587 109.343 108.800 -0.073 0.000 2.360 219 G HA2 0.498 4.458 3.960 0.001 0.000 0.276 219 G HA3 0.498 4.458 3.960 0.001 0.000 0.276 219 G C -2.244 172.634 174.900 -0.038 0.000 1.256 219 G CA -0.525 44.434 45.100 -0.236 0.000 0.890 219 G HN 0.854 nan 8.290 nan 0.000 0.486 220 F N 0.946 120.923 119.950 0.046 0.000 2.477 220 F HA 0.910 5.437 4.527 0.001 0.000 0.335 220 F C 0.563 176.300 175.800 -0.106 0.000 1.130 220 F CA -1.097 56.923 58.000 0.034 0.000 0.948 220 F CB 1.807 40.831 39.000 0.038 0.000 1.154 220 F HN 0.616 nan 8.300 nan 0.000 0.439 221 S N 0.499 116.228 115.700 0.048 0.000 2.727 221 S HA 0.697 5.167 4.470 0.001 0.000 0.278 221 S C -0.913 173.578 174.600 -0.182 0.000 1.186 221 S CA -0.515 57.586 58.200 -0.165 0.000 0.836 221 S CB 1.245 64.252 63.200 -0.322 0.000 1.186 221 S HN 0.673 nan 8.310 nan 0.000 0.499 222 T N 0.783 115.194 114.554 -0.238 0.000 2.922 222 T HA 0.532 4.883 4.350 0.001 0.000 0.285 222 T C -2.244 172.145 174.700 -0.519 0.000 1.005 222 T CA -1.542 60.334 62.100 -0.373 0.000 1.061 222 T CB 0.925 69.631 68.868 -0.269 0.000 1.007 222 T HN 0.289 nan 8.240 nan 0.000 0.502 223 P HA -0.098 nan 4.420 nan 0.000 0.215 223 P C 1.330 178.439 177.300 -0.317 0.000 1.157 223 P CA 0.987 63.770 63.100 -0.530 0.000 0.874 223 P CB -0.024 31.231 31.700 -0.741 0.000 0.790 224 N N -1.006 117.495 118.700 -0.331 0.000 2.223 224 N HA -0.092 4.649 4.740 0.001 0.000 0.185 224 N C 1.655 177.086 175.510 -0.132 0.000 1.016 224 N CA 0.835 53.782 53.050 -0.172 0.000 0.863 224 N CB -1.082 37.332 38.487 -0.122 0.000 0.983 224 N HN 0.020 nan 8.380 nan 0.000 0.429 225 V N 0.638 120.459 119.914 -0.155 0.000 2.453 225 V HA -0.061 4.060 4.120 0.001 0.000 0.247 225 V C 1.948 177.991 176.094 -0.086 0.000 1.048 225 V CA 1.099 63.338 62.300 -0.102 0.000 1.049 225 V CB -0.232 31.531 31.823 -0.100 0.000 0.672 225 V HN 0.253 nan 8.190 nan 0.000 0.457 226 M N -0.864 118.617 119.600 -0.199 0.000 2.541 226 M HA 0.089 4.570 4.480 0.001 0.000 0.252 226 M C 2.035 178.323 176.300 -0.020 0.000 1.125 226 M CA 0.720 55.923 55.300 -0.161 0.000 1.091 226 M CB -1.234 30.908 32.600 -0.764 0.000 1.420 226 M HN 0.262 nan 8.290 nan 0.000 0.486 227 R N 1.220 121.684 120.500 -0.059 0.000 2.112 227 R HA -0.190 4.150 4.340 0.001 0.000 0.242 227 R C -0.870 175.386 176.300 -0.074 0.000 1.137 227 R CA 2.103 58.186 56.100 -0.029 0.000 0.944 227 R CB -1.240 29.032 30.300 -0.047 0.000 0.857 227 R HN 0.167 nan 8.270 nan 0.000 0.435 228 P HA -0.148 nan 4.420 nan 0.000 0.216 228 P C 0.548 177.665 177.300 -0.306 0.000 1.150 228 P CA 1.460 64.363 63.100 -0.328 0.000 0.837 228 P CB -0.136 31.213 31.700 -0.585 0.000 0.786 229 Y N -1.264 119.022 120.300 -0.024 0.000 2.263 229 Y HA -0.074 4.476 4.550 0.001 0.000 0.292 229 Y C 2.418 178.330 175.900 0.019 0.000 1.130 229 Y CA 0.521 58.612 58.100 -0.014 0.000 1.179 229 Y CB -1.124 37.309 38.460 -0.045 0.000 0.998 229 Y HN -0.109 nan 8.280 nan 0.000 0.532 230 I N 0.267 120.940 120.570 0.170 0.000 2.252 230 I HA -0.215 3.956 4.170 0.001 0.000 0.245 230 I C 1.955 178.128 176.117 0.094 0.000 1.102 230 I CA 1.515 62.910 61.300 0.159 0.000 1.385 230 I CB -0.904 37.223 38.000 0.212 0.000 1.064 230 I HN 0.343 nan 8.210 nan 0.000 0.414 231 E N 0.447 120.677 120.200 0.051 0.000 2.150 231 E HA -0.172 4.179 4.350 0.001 0.000 0.193 231 E C 2.229 178.842 176.600 0.020 0.000 0.985 231 E CA 0.819 57.235 56.400 0.027 0.000 0.814 231 E CB -0.001 29.698 29.700 -0.001 0.000 0.752 231 E HN 0.437 nan 8.360 nan 0.000 0.466 232 R N -0.756 119.753 120.500 0.015 0.000 2.193 232 R HA 0.020 4.361 4.340 0.001 0.000 0.213 232 R C 1.370 177.695 176.300 0.041 0.000 1.055 232 R CA 0.682 56.794 56.100 0.020 0.000 0.995 232 R CB 0.281 30.589 30.300 0.013 0.000 0.893 232 R HN 0.275 nan 8.270 nan 0.000 0.459 233 G N 0.062 108.898 108.800 0.061 0.000 2.157 233 G HA2 -0.273 3.688 3.960 0.001 0.000 0.239 233 G HA3 -0.273 3.688 3.960 0.001 0.000 0.239 233 G C 0.853 175.794 174.900 0.068 0.000 0.982 233 G CA 0.581 45.717 45.100 0.061 0.000 0.650 233 G HN 0.294 nan 8.290 nan 0.000 0.527 234 T N 0.335 114.946 114.554 0.095 0.000 2.720 234 T HA 0.124 4.475 4.350 0.001 0.000 0.268 234 T C 1.425 176.167 174.700 0.070 0.000 1.037 234 T CA 1.587 63.745 62.100 0.096 0.000 1.144 234 T CB -0.126 68.846 68.868 0.173 0.000 0.864 234 T HN 1.200 nan 8.240 nan 0.000 0.444 235 I N -2.159 118.468 120.570 0.095 0.000 2.846 235 I HA 0.491 4.662 4.170 0.001 0.000 0.307 235 I C 0.560 176.740 176.117 0.105 0.000 1.053 235 I CA -1.042 60.306 61.300 0.079 0.000 1.050 235 I CB 2.016 40.061 38.000 0.075 0.000 1.239 235 I HN -0.361 nan 8.210 nan 0.000 0.439 236 Q N 2.559 122.412 119.800 0.089 0.000 2.297 236 Q HA 0.198 4.539 4.340 0.001 0.000 0.203 236 Q C 0.015 176.081 176.000 0.109 0.000 0.931 236 Q CA 0.933 56.787 55.803 0.085 0.000 0.885 236 Q CB 0.309 29.078 28.738 0.051 0.000 0.991 236 Q HN 0.813 nan 8.270 nan 0.000 0.498 237 R N -0.925 119.658 120.500 0.138 0.000 2.692 237 R HA 0.595 4.935 4.340 0.001 0.000 0.269 237 R C -1.223 175.231 176.300 0.257 0.000 1.030 237 R CA -0.705 55.473 56.100 0.129 0.000 0.882 237 R CB 1.099 31.427 30.300 0.047 0.000 1.250 237 R HN -0.057 nan 8.270 nan 0.000 0.465 238 F N -1.526 118.493 119.950 0.116 0.000 2.779 238 F HA 0.854 5.381 4.527 0.001 0.000 0.316 238 F C -1.048 174.905 175.800 0.254 0.000 1.164 238 F CA -0.889 57.192 58.000 0.135 0.000 0.924 238 F CB 1.233 40.284 39.000 0.085 0.000 1.348 238 F HN 0.775 nan 8.300 nan 0.000 0.467 239 G N 0.452 109.539 108.800 0.479 0.000 2.537 239 G HA2 0.764 4.725 3.960 0.001 0.000 0.308 239 G HA3 0.764 4.725 3.960 0.001 0.000 0.308 239 G C -2.078 173.068 174.900 0.410 0.000 1.237 239 G CA -0.810 44.514 45.100 0.374 0.000 0.968 239 G HN 0.965 nan 8.290 nan 0.000 0.481 240 L N -1.294 120.048 121.223 0.198 0.000 2.643 240 L HA 0.806 5.146 4.340 0.001 0.000 0.256 240 L C -1.783 175.153 176.870 0.110 0.000 0.828 240 L CA -0.371 54.340 54.840 -0.214 0.000 1.186 240 L CB 0.907 42.826 42.059 -0.234 0.000 1.621 240 L HN 0.909 nan 8.230 nan 0.000 0.368 241 W N -1.842 119.565 121.300 0.178 0.000 2.881 241 W HA 0.435 5.096 4.660 0.001 0.000 0.380 241 W C -1.397 175.178 176.519 0.094 0.000 1.170 241 W CA -0.579 56.806 57.345 0.068 0.000 1.171 241 W CB -0.162 29.288 29.460 -0.018 0.000 1.464 241 W HN 0.368 nan 8.180 nan 0.000 0.574 242 D N 1.544 122.097 120.400 0.254 0.000 2.470 242 D HA 0.084 4.725 4.640 0.001 0.000 0.226 242 D C 0.827 177.128 176.300 0.002 0.000 1.196 242 D CA 0.236 54.236 54.000 0.001 0.000 0.979 242 D CB 1.331 42.141 40.800 0.018 0.000 1.059 242 D HN 0.442 nan 8.370 nan 0.000 0.515 243 V N 3.520 123.319 119.914 -0.193 0.000 2.548 243 V HA -0.181 3.939 4.120 0.001 0.000 0.249 243 V C 1.924 177.887 176.094 -0.218 0.000 1.055 243 V CA 1.967 64.210 62.300 -0.095 0.000 1.065 243 V CB -0.175 31.417 31.823 -0.385 0.000 0.681 243 V HN 0.535 nan 8.190 nan 0.000 0.462 244 T N -0.213 114.113 114.554 -0.379 0.000 2.652 244 T HA -0.294 4.057 4.350 0.001 0.000 0.267 244 T C 1.779 176.349 174.700 -0.217 0.000 1.039 244 T CA 2.266 64.180 62.100 -0.310 0.000 1.153 244 T CB -0.289 68.388 68.868 -0.318 0.000 0.863 244 T HN 0.642 nan 8.240 nan 0.000 0.428 245 Q N 0.485 120.189 119.800 -0.160 0.000 2.170 245 Q HA -0.179 4.161 4.340 0.001 0.000 0.203 245 Q C 2.406 178.371 176.000 -0.059 0.000 0.976 245 Q CA 1.368 57.111 55.803 -0.100 0.000 0.858 245 Q CB -0.124 28.574 28.738 -0.068 0.000 0.907 245 Q HN 0.612 nan 8.270 nan 0.000 0.433 246 Q N -0.721 119.079 119.800 0.001 0.000 2.096 246 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 246 Q C 1.884 177.882 176.000 -0.003 0.000 0.982 246 Q CA 1.703 57.562 55.803 0.093 0.000 0.850 246 Q CB -0.379 28.538 28.738 0.298 0.000 0.901 246 Q HN 0.520 nan 8.270 nan 0.000 0.422 247 G N 1.000 109.679 108.800 -0.201 0.000 2.418 247 G HA2 -0.307 3.654 3.960 0.001 0.000 0.217 247 G HA3 -0.307 3.654 3.960 0.001 0.000 0.217 247 G C 1.365 176.033 174.900 -0.386 0.000 1.158 247 G CA 0.971 45.738 45.100 -0.554 0.000 0.771 247 G HN 0.387 nan 8.290 nan 0.000 0.545 248 K N 0.194 120.469 120.400 -0.208 0.000 2.002 248 K HA -0.015 4.306 4.320 0.001 0.000 0.209 248 K C 2.463 179.124 176.600 0.101 0.000 1.048 248 K CA 1.201 57.468 56.287 -0.033 0.000 0.930 248 K CB -0.325 32.166 32.500 -0.015 0.000 0.714 248 K HN 0.337 nan 8.250 nan 0.000 0.438 249 I N 1.133 121.720 120.570 0.027 0.000 2.208 249 I HA -0.308 3.863 4.170 0.001 0.000 0.245 249 I C 2.254 178.437 176.117 0.109 0.000 1.097 249 I CA 1.270 62.604 61.300 0.056 0.000 1.363 249 I CB -0.235 37.774 38.000 0.016 0.000 1.051 249 I HN 0.211 nan 8.210 nan 0.000 0.413 250 S N 0.240 115.995 115.700 0.092 0.000 2.359 250 S HA -0.149 4.322 4.470 0.001 0.000 0.224 250 S C 2.085 176.755 174.600 0.116 0.000 1.035 250 S CA 1.368 59.656 58.200 0.148 0.000 1.018 250 S CB -0.337 63.000 63.200 0.228 0.000 0.876 250 S HN 0.237 nan 8.310 nan 0.000 0.448 251 V N 0.882 120.816 119.914 0.034 0.000 2.358 251 V HA -0.122 3.999 4.120 0.001 0.000 0.246 251 V C 1.909 177.987 176.094 -0.026 0.000 1.047 251 V CA 1.602 63.885 62.300 -0.028 0.000 1.035 251 V CB -0.786 30.947 31.823 -0.149 0.000 0.658 251 V HN 0.389 nan 8.190 nan 0.000 0.452 252 F N -0.228 119.702 119.950 -0.033 0.000 2.134 252 F HA -0.177 4.350 4.527 0.001 0.000 0.299 252 F C 2.332 178.142 175.800 0.016 0.000 1.097 252 F CA 1.761 59.751 58.000 -0.017 0.000 1.264 252 F CB -0.588 38.387 39.000 -0.043 0.000 1.001 252 F HN -0.074 nan 8.300 nan 0.000 0.479 253 V N -0.220 119.808 119.914 0.189 0.000 2.295 253 V HA -0.325 3.796 4.120 0.001 0.000 0.246 253 V C 2.549 178.714 176.094 0.118 0.000 1.049 253 V CA 1.774 64.141 62.300 0.111 0.000 1.024 253 V CB -1.292 30.553 31.823 0.036 0.000 0.648 253 V HN 0.370 nan 8.190 nan 0.000 0.447 254 A N 0.016 122.904 122.820 0.114 0.000 1.883 254 A HA -0.346 3.975 4.320 0.001 0.000 0.217 254 A C 2.050 179.675 177.584 0.069 0.000 1.186 254 A CA 2.503 54.605 52.037 0.109 0.000 0.624 254 A CB -0.816 18.247 19.000 0.105 0.000 0.822 254 A HN 0.616 nan 8.150 nan 0.000 0.444 255 D N -1.997 118.422 120.400 0.031 0.000 2.144 255 D HA -0.192 4.449 4.640 0.001 0.000 0.200 255 D C 1.777 178.098 176.300 0.034 0.000 0.978 255 D CA 1.544 55.540 54.000 -0.008 0.000 0.833 255 D CB -0.184 40.557 40.800 -0.099 0.000 0.961 255 D HN 0.679 nan 8.370 nan 0.000 0.470 256 H N -0.592 118.481 119.070 0.005 0.000 2.319 256 H HA -0.069 4.488 4.556 0.001 0.000 0.299 256 H C 1.901 177.239 175.328 0.016 0.000 1.092 256 H CA 1.992 58.049 56.048 0.016 0.000 1.302 256 H CB -0.392 29.384 29.762 0.024 0.000 1.373 256 H HN 0.062 nan 8.280 nan 0.000 0.497 257 V N 0.654 120.519 119.914 -0.081 0.000 2.427 257 V HA -0.216 3.904 4.120 0.001 0.000 0.248 257 V C 2.709 178.762 176.094 -0.069 0.000 1.051 257 V CA 1.704 63.947 62.300 -0.096 0.000 1.048 257 V CB -0.586 31.292 31.823 0.091 0.000 0.666 257 V HN 0.418 nan 8.190 nan 0.000 0.456 258 L N -0.561 120.647 121.223 -0.025 0.000 2.083 258 L HA -0.200 4.140 4.340 0.001 0.000 0.209 258 L C 2.504 179.345 176.870 -0.048 0.000 1.083 258 L CA 1.747 56.577 54.840 -0.016 0.000 0.752 258 L CB -0.493 41.565 42.059 -0.003 0.000 0.899 258 L HN 0.285 nan 8.230 nan 0.000 0.433 259 K N -0.703 119.648 120.400 -0.081 0.000 2.243 259 K HA 0.030 4.351 4.320 0.001 0.000 0.201 259 K C 1.117 177.653 176.600 -0.107 0.000 1.051 259 K CA 0.660 56.902 56.287 -0.076 0.000 0.970 259 K CB 0.212 32.681 32.500 -0.051 0.000 0.755 259 K HN 0.297 nan 8.250 nan 0.000 0.465 260 N N -0.422 118.152 118.700 -0.210 0.000 2.143 260 N HA 0.090 4.830 4.740 0.001 0.000 0.222 260 N C 0.043 175.450 175.510 -0.172 0.000 1.264 260 N CA 0.572 53.490 53.050 -0.220 0.000 0.897 260 N CB 1.912 40.180 38.487 -0.365 0.000 1.092 260 N HN 0.199 nan 8.380 nan 0.000 0.516 261 G N 2.062 110.780 108.800 -0.137 0.000 2.707 261 G HA2 -0.168 3.792 3.960 0.001 0.000 0.686 261 G HA3 -0.168 3.792 3.960 0.001 0.000 0.686 261 G C -3.072 171.821 174.900 -0.012 0.000 1.315 261 G CA -1.109 43.963 45.100 -0.046 0.000 0.832 261 G HN -0.072 nan 8.290 nan 0.000 0.573 262 P HA 0.290 nan 4.420 nan 0.000 0.266 262 P C 0.491 177.899 177.300 0.181 0.000 1.195 262 P CA 0.289 63.502 63.100 0.189 0.000 0.768 262 P CB 0.349 32.150 31.700 0.169 0.000 0.838 263 M N 2.022 121.766 119.600 0.241 0.000 2.288 263 M HA 0.281 4.761 4.480 0.001 0.000 0.334 263 M C 0.698 177.138 176.300 0.232 0.000 1.150 263 M CA 0.005 55.406 55.300 0.169 0.000 1.118 263 M CB 0.899 33.508 32.600 0.015 0.000 1.501 263 M HN 0.216 nan 8.290 nan 0.000 0.462 264 K N 0.657 121.150 120.400 0.153 0.000 2.185 264 K HA 0.544 4.865 4.320 0.001 0.000 0.240 264 K C -1.144 175.531 176.600 0.125 0.000 0.983 264 K CA -0.793 55.576 56.287 0.137 0.000 0.873 264 K CB 1.880 34.434 32.500 0.089 0.000 1.118 264 K HN 0.411 nan 8.250 nan 0.000 0.441 265 V N 2.012 121.993 119.914 0.111 0.000 2.599 265 V HA 0.080 4.201 4.120 0.001 0.000 0.300 265 V C 1.291 177.422 176.094 0.061 0.000 1.034 265 V CA 1.891 64.247 62.300 0.092 0.000 1.115 265 V CB 0.474 32.343 31.823 0.077 0.000 0.934 265 V HN 1.163 nan 8.190 nan 0.000 0.485 266 G N 3.541 112.370 108.800 0.050 0.000 2.234 266 G HA2 -0.187 3.773 3.960 0.001 0.000 0.235 266 G HA3 -0.187 3.773 3.960 0.001 0.000 0.235 266 G C 0.120 175.033 174.900 0.021 0.000 0.997 266 G CA 0.107 45.225 45.100 0.030 0.000 0.623 266 G HN 0.650 nan 8.290 nan 0.000 0.514 267 E N 0.858 121.076 120.200 0.030 0.000 2.373 267 E HA 0.535 4.885 4.350 0.001 0.000 0.263 267 E C 0.013 176.606 176.600 -0.013 0.000 1.073 267 E CA 0.067 56.477 56.400 0.017 0.000 0.894 267 E CB 0.761 30.485 29.700 0.039 0.000 1.008 267 E HN 0.374 nan 8.360 nan 0.000 0.420 268 K N 1.460 121.840 120.400 -0.033 0.000 2.328 268 K HA 0.556 4.876 4.320 0.001 0.000 0.246 268 K C -0.922 175.607 176.600 -0.119 0.000 0.955 268 K CA -0.768 55.479 56.287 -0.066 0.000 0.817 268 K CB 1.801 34.269 32.500 -0.053 0.000 1.208 268 K HN 0.262 nan 8.250 nan 0.000 0.432 269 L N 1.949 123.081 121.223 -0.153 0.000 2.409 269 L HA 0.365 4.706 4.340 0.001 0.000 0.272 269 L C -1.125 175.641 176.870 -0.174 0.000 0.980 269 L CA -0.629 54.070 54.840 -0.236 0.000 0.826 269 L CB 2.060 43.937 42.059 -0.304 0.000 1.268 269 L HN 0.708 nan 8.230 nan 0.000 0.407 270 E N 4.979 125.083 120.200 -0.159 0.000 2.229 270 E HA 0.437 4.788 4.350 0.001 0.000 0.283 270 E C -0.938 175.565 176.600 -0.162 0.000 1.030 270 E CA -0.085 56.234 56.400 -0.134 0.000 0.836 270 E CB 1.836 31.477 29.700 -0.098 0.000 1.068 270 E HN 0.401 nan 8.360 nan 0.000 0.401 271 I N 5.337 125.777 120.570 -0.217 0.000 2.410 271 I HA 0.264 4.435 4.170 0.001 0.000 0.286 271 I C -2.314 173.569 176.117 -0.390 0.000 1.009 271 I CA -2.698 58.370 61.300 -0.386 0.000 1.111 271 I CB 1.669 39.382 38.000 -0.480 0.000 1.262 271 I HN 0.240 nan 8.210 nan 0.000 0.443 272 P HA 0.070 nan 4.420 nan 0.000 0.263 272 P C 0.922 178.062 177.300 -0.267 0.000 1.195 272 P CA 0.673 63.632 63.100 -0.236 0.000 0.762 272 P CB 0.599 32.220 31.700 -0.131 0.000 0.799 273 G N 1.447 110.144 108.800 -0.172 0.000 2.184 273 G HA2 -0.274 3.687 3.960 0.001 0.000 0.264 273 G HA3 -0.274 3.687 3.960 0.001 0.000 0.264 273 G C 0.617 175.421 174.900 -0.160 0.000 0.975 273 G CA 0.326 45.339 45.100 -0.145 0.000 0.642 273 G HN 0.435 nan 8.290 nan 0.000 0.536 274 V N -1.014 118.780 119.914 -0.200 0.000 3.054 274 V HA 0.731 4.852 4.120 0.001 0.000 0.227 274 V C 1.722 177.735 176.094 -0.135 0.000 1.252 274 V CA 1.914 64.109 62.300 -0.175 0.000 1.279 274 V CB 0.281 31.964 31.823 -0.233 0.000 1.118 274 V HN 2.003 nan 8.190 nan 0.000 0.504 275 G N 0.036 108.747 108.800 -0.147 0.000 2.236 275 G HA2 0.061 4.022 3.960 0.001 0.000 0.231 275 G HA3 0.061 4.022 3.960 0.001 0.000 0.231 275 G C -0.640 174.189 174.900 -0.118 0.000 1.334 275 G CA -0.028 45.005 45.100 -0.112 0.000 1.137 275 G HN 0.162 nan 8.290 nan 0.000 0.482 276 T N 0.968 115.465 114.554 -0.094 0.000 2.797 276 T HA 0.660 5.011 4.350 0.001 0.000 0.279 276 T C 0.361 175.010 174.700 -0.085 0.000 0.991 276 T CA 0.234 62.279 62.100 -0.093 0.000 0.979 276 T CB 1.285 70.108 68.868 -0.075 0.000 0.943 276 T HN 1.656 nan 8.240 nan 0.000 0.444 277 V N 0.986 120.844 119.914 -0.093 0.000 2.850 277 V HA 0.833 4.954 4.120 0.001 0.000 0.315 277 V C -0.418 175.634 176.094 -0.070 0.000 1.064 277 V CA -0.963 61.291 62.300 -0.077 0.000 0.979 277 V CB 1.924 33.701 31.823 -0.076 0.000 1.039 277 V HN 0.929 nan 8.190 nan 0.000 0.452 278 E N 1.276 121.446 120.200 -0.050 0.000 2.340 278 E HA 0.609 4.960 4.350 0.001 0.000 0.273 278 E C -1.798 174.796 176.600 -0.011 0.000 0.891 278 E CA -0.893 55.486 56.400 -0.034 0.000 0.757 278 E CB 2.687 32.373 29.700 -0.025 0.000 1.231 278 E HN 0.682 nan 8.360 nan 0.000 0.439 279 V N 3.142 123.062 119.914 0.010 0.000 2.408 279 V HA 0.215 4.336 4.120 0.001 0.000 0.267 279 V C -0.082 176.056 176.094 0.073 0.000 1.047 279 V CA -0.195 62.143 62.300 0.062 0.000 0.937 279 V CB 0.926 32.813 31.823 0.106 0.000 0.999 279 V HN 0.597 nan 8.190 nan 0.000 0.472 280 S N 3.412 119.161 115.700 0.081 0.000 2.654 280 S HA 0.735 5.206 4.470 0.001 0.000 0.283 280 S C 0.452 175.117 174.600 0.107 0.000 1.180 280 S CA -0.362 57.881 58.200 0.072 0.000 1.021 280 S CB 1.642 64.869 63.200 0.046 0.000 1.018 280 S HN 1.013 nan 8.310 nan 0.000 0.532 281 A N 1.726 124.600 122.820 0.089 0.000 2.425 281 A HA 0.196 4.517 4.320 0.001 0.000 0.242 281 A C 1.149 178.819 177.584 0.144 0.000 1.077 281 A CA -0.447 51.653 52.037 0.106 0.000 0.781 281 A CB -0.100 18.945 19.000 0.074 0.000 1.020 281 A HN 0.859 nan 8.150 nan 0.000 0.494 282 N N 0.761 119.583 118.700 0.204 0.000 2.348 282 N HA -0.158 4.583 4.740 0.001 0.000 0.185 282 N C 1.449 177.088 175.510 0.214 0.000 1.019 282 N CA 1.396 54.637 53.050 0.318 0.000 0.880 282 N CB -0.114 38.655 38.487 0.470 0.000 0.965 282 N HN 0.793 nan 8.380 nan 0.000 0.437 283 K N 1.450 121.935 120.400 0.142 0.000 2.152 283 K HA -0.110 4.210 4.320 0.001 0.000 0.206 283 K C 1.907 178.523 176.600 0.026 0.000 1.048 283 K CA 0.902 57.238 56.287 0.083 0.000 0.933 283 K CB 0.047 32.586 32.500 0.064 0.000 0.721 283 K HN 0.120 nan 8.250 nan 0.000 0.447 284 V N -0.966 118.963 119.914 0.025 0.000 2.720 284 V HA -0.177 3.943 4.120 0.001 0.000 0.256 284 V C 1.904 177.968 176.094 -0.050 0.000 1.082 284 V CA 1.839 64.136 62.300 -0.005 0.000 1.101 284 V CB -0.544 31.281 31.823 0.004 0.000 0.693 284 V HN 0.301 nan 8.190 nan 0.000 0.479 285 Q N 0.936 120.665 119.800 -0.118 0.000 2.392 285 Q HA 0.339 4.680 4.340 0.001 0.000 0.203 285 Q C 1.564 177.357 176.000 -0.345 0.000 0.917 285 Q CA 0.995 56.641 55.803 -0.261 0.000 0.939 285 Q CB 0.269 28.722 28.738 -0.474 0.000 1.063 285 Q HN 0.953 nan 8.270 nan 0.000 0.516 286 G N -0.953 107.722 108.800 -0.208 0.000 2.176 286 G HA2 -0.262 3.699 3.960 0.001 0.000 0.232 286 G HA3 -0.262 3.699 3.960 0.001 0.000 0.232 286 G C -0.518 174.370 174.900 -0.020 0.000 0.986 286 G CA 0.062 45.098 45.100 -0.107 0.000 0.643 286 G HN 0.227 nan 8.290 nan 0.000 0.522 287 Y N 0.714 121.059 120.300 0.076 0.000 2.314 287 Y HA 0.516 5.066 4.550 0.001 0.000 0.334 287 Y C 0.734 176.689 175.900 0.090 0.000 1.266 287 Y CA -0.989 57.160 58.100 0.082 0.000 1.391 287 Y CB 0.745 39.269 38.460 0.107 0.000 1.306 287 Y HN 0.089 nan 8.280 nan 0.000 0.558 288 D N 1.479 122.047 120.400 0.281 0.000 2.590 288 D HA 0.163 4.804 4.640 0.001 0.000 0.280 288 D C -1.856 174.586 176.300 0.237 0.000 1.197 288 D CA -0.143 53.972 54.000 0.192 0.000 0.967 288 D CB -0.780 40.098 40.800 0.129 0.000 0.987 288 D HN 0.421 nan 8.370 nan 0.000 0.508 289 Y N 1.045 121.396 120.300 0.086 0.000 2.376 289 Y HA 0.335 4.886 4.550 0.001 0.000 0.321 289 Y C -1.814 174.118 175.900 0.053 0.000 1.189 289 Y CA -0.671 57.453 58.100 0.039 0.000 1.069 289 Y CB 1.203 39.652 38.460 -0.018 0.000 1.292 289 Y HN -0.029 nan 8.280 nan 0.000 0.430 290 E N 3.911 123.781 120.200 -0.550 0.000 2.367 290 E HA 0.883 5.233 4.350 0.001 0.000 0.273 290 E C -1.499 174.737 176.600 -0.606 0.000 0.903 290 E CA -0.973 55.188 56.400 -0.398 0.000 0.764 290 E CB 2.312 31.926 29.700 -0.144 0.000 1.252 290 E HN 0.783 nan 8.360 nan 0.000 0.446 291 A N 1.459 124.088 122.820 -0.319 0.000 2.604 291 A HA 0.461 4.782 4.320 0.001 0.000 0.295 291 A C -1.318 176.230 177.584 -0.060 0.000 1.067 291 A CA -0.870 51.044 52.037 -0.204 0.000 0.683 291 A CB 0.966 19.861 19.000 -0.175 0.000 1.281 291 A HN 0.451 nan 8.150 nan 0.000 0.407 292 D N 0.833 121.215 120.400 -0.031 0.000 2.571 292 D HA 0.378 5.019 4.640 0.001 0.000 0.231 292 D C 1.393 177.712 176.300 0.031 0.000 1.133 292 D CA 2.330 56.338 54.000 0.013 0.000 0.862 292 D CB 0.358 41.168 40.800 0.016 0.000 1.179 292 D HN 1.673 nan 8.370 nan 0.000 0.474 293 G N 2.074 110.924 108.800 0.082 0.000 2.249 293 G HA2 -0.291 3.670 3.960 0.001 0.000 0.273 293 G HA3 -0.291 3.670 3.960 0.001 0.000 0.273 293 G C 0.078 174.946 174.900 -0.054 0.000 1.036 293 G CA 0.167 45.343 45.100 0.127 0.000 0.824 293 G HN 0.674 nan 8.290 nan 0.000 0.504 294 N N -0.155 118.544 118.700 -0.002 0.000 2.336 294 N HA 0.680 5.421 4.740 0.001 0.000 0.290 294 N C 0.139 175.712 175.510 0.105 0.000 1.058 294 N CA 0.788 53.780 53.050 -0.097 0.000 0.865 294 N CB 1.809 40.307 38.487 0.019 0.000 1.581 294 N HN 1.025 nan 8.380 nan 0.000 0.480 295 G N 1.590 110.498 108.800 0.179 0.000 2.325 295 G HA2 0.327 4.287 3.960 0.001 0.000 0.295 295 G HA3 0.327 4.287 3.960 0.001 0.000 0.295 295 G C -1.773 173.337 174.900 0.350 0.000 1.274 295 G CA -0.622 44.648 45.100 0.283 0.000 0.857 295 G HN 0.428 nan 8.290 nan 0.000 0.499 296 I N 0.691 121.427 120.570 0.277 0.000 2.465 296 I HA 0.464 4.635 4.170 0.001 0.000 0.291 296 I C -0.585 175.601 176.117 0.115 0.000 1.014 296 I CA -0.684 60.749 61.300 0.221 0.000 1.093 296 I CB 2.074 40.185 38.000 0.185 0.000 1.267 296 I HN 0.229 nan 8.210 nan 0.000 0.431 297 I N 7.075 127.685 120.570 0.067 0.000 2.330 297 I HA 0.316 4.487 4.170 0.001 0.000 0.286 297 I C -0.351 175.725 176.117 -0.068 0.000 1.025 297 I CA -0.451 60.854 61.300 0.009 0.000 1.197 297 I CB 0.984 38.997 38.000 0.021 0.000 1.358 297 I HN 0.314 nan 8.210 nan 0.000 0.467 298 L N 6.688 127.865 121.223 -0.077 0.000 2.349 298 L HA 0.388 4.728 4.340 0.001 0.000 0.275 298 L C 0.109 176.917 176.870 -0.103 0.000 1.115 298 L CA -0.529 54.240 54.840 -0.119 0.000 0.820 298 L CB 0.740 42.739 42.059 -0.100 0.000 1.135 298 L HN 0.402 nan 8.230 nan 0.000 0.445 299 L N 4.125 125.269 121.223 -0.132 0.000 2.439 299 L HA 0.127 4.468 4.340 0.001 0.000 0.269 299 L C -1.174 175.646 176.870 -0.082 0.000 1.179 299 L CA -1.394 53.389 54.840 -0.095 0.000 0.828 299 L CB 0.412 42.406 42.059 -0.109 0.000 1.106 299 L HN 0.489 nan 8.230 nan 0.000 0.467 300 P HA -0.078 nan 4.420 nan 0.000 0.221 300 P C -0.415 176.859 177.300 -0.043 0.000 1.150 300 P CA 0.900 63.971 63.100 -0.047 0.000 0.800 300 P CB 0.248 31.925 31.700 -0.038 0.000 0.787 301 E N -2.017 118.165 120.200 -0.029 0.000 2.392 301 E HA 0.549 4.900 4.350 0.001 0.000 0.279 301 E C -1.121 175.485 176.600 0.009 0.000 0.964 301 E CA -1.078 55.311 56.400 -0.019 0.000 0.777 301 E CB 1.520 31.216 29.700 -0.007 0.000 1.249 301 E HN -0.283 nan 8.360 nan 0.000 0.449 302 R N 0.277 120.772 120.500 -0.008 0.000 2.787 302 R HA 0.639 4.979 4.340 0.001 0.000 0.271 302 R C -0.948 175.324 176.300 -0.046 0.000 0.993 302 R CA -0.389 55.729 56.100 0.030 0.000 0.993 302 R CB 2.404 32.698 30.300 -0.010 0.000 1.155 302 R HN 0.579 nan 8.270 nan 0.000 0.486 303 T N 0.638 115.125 114.554 -0.111 0.000 2.876 303 T HA 0.441 4.792 4.350 0.001 0.000 0.289 303 T C -1.063 173.317 174.700 -0.533 0.000 1.014 303 T CA -0.630 61.235 62.100 -0.392 0.000 0.986 303 T CB 1.803 70.273 68.868 -0.663 0.000 1.021 303 T HN 0.116 nan 8.240 nan 0.000 0.458 304 V N 3.644 123.232 119.914 -0.543 0.000 2.398 304 V HA 0.516 4.637 4.120 0.001 0.000 0.286 304 V C -0.904 174.779 176.094 -0.686 0.000 1.026 304 V CA -0.749 61.278 62.300 -0.455 0.000 0.868 304 V CB 0.631 32.330 31.823 -0.207 0.000 0.982 304 V HN 0.764 nan 8.190 nan 0.000 0.443 305 F N 3.274 122.875 119.950 -0.582 0.000 2.421 305 F HA 0.701 5.229 4.527 0.001 0.000 0.337 305 F C 0.773 176.336 175.800 -0.394 0.000 1.105 305 F CA -0.324 57.311 58.000 -0.607 0.000 1.049 305 F CB 1.969 40.313 39.000 -1.094 0.000 1.139 305 F HN 0.590 nan 8.300 nan 0.000 0.479 306 T N -1.769 112.781 114.554 -0.007 0.000 2.716 306 T HA 0.300 4.651 4.350 0.001 0.000 0.286 306 T C 0.710 175.469 174.700 0.098 0.000 1.052 306 T CA -0.953 61.175 62.100 0.046 0.000 1.024 306 T CB 1.646 70.526 68.868 0.021 0.000 1.349 306 T HN 0.662 nan 8.240 nan 0.000 0.525 307 K N 0.101 120.555 120.400 0.090 0.000 2.280 307 K HA -0.094 4.227 4.320 0.001 0.000 0.202 307 K C 1.279 177.927 176.600 0.079 0.000 1.047 307 K CA 1.263 57.603 56.287 0.088 0.000 0.942 307 K CB -0.137 32.404 32.500 0.068 0.000 0.739 307 K HN 0.471 nan 8.250 nan 0.000 0.457 308 E N 1.723 121.963 120.200 0.067 0.000 2.152 308 E HA -0.140 4.211 4.350 0.001 0.000 0.192 308 E C 1.133 177.782 176.600 0.081 0.000 0.983 308 E CA 1.297 57.732 56.400 0.057 0.000 0.818 308 E CB -0.143 29.579 29.700 0.036 0.000 0.758 308 E HN 0.734 nan 8.360 nan 0.000 0.467 309 N N -0.191 118.587 118.700 0.130 0.000 2.145 309 N HA 0.024 4.765 4.740 0.001 0.000 0.219 309 N C 1.518 177.263 175.510 0.391 0.000 1.266 309 N CA -0.117 53.062 53.050 0.216 0.000 0.902 309 N CB -0.457 38.172 38.487 0.236 0.000 1.078 309 N HN 0.083 nan 8.380 nan 0.000 0.513 310 I N 1.140 121.907 120.570 0.329 0.000 2.454 310 I HA -0.061 4.110 4.170 0.001 0.000 0.254 310 I C 1.875 178.178 176.117 0.311 0.000 1.156 310 I CA 1.318 62.847 61.300 0.380 0.000 1.433 310 I CB -0.231 37.907 38.000 0.231 0.000 1.082 310 I HN 0.251 nan 8.210 nan 0.000 0.432 311 G N 0.369 109.282 108.800 0.189 0.000 2.535 311 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 311 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 311 G C 1.118 176.056 174.900 0.065 0.000 1.122 311 G CA 0.482 45.645 45.100 0.105 0.000 0.769 311 G HN 0.399 nan 8.290 nan 0.000 0.549 312 N N -0.158 118.570 118.700 0.047 0.000 2.322 312 N HA 0.181 4.921 4.740 0.001 0.000 0.194 312 N C -0.733 174.487 175.510 -0.484 0.000 1.126 312 N CA 0.139 53.038 53.050 -0.251 0.000 0.845 312 N CB 0.223 38.454 38.487 -0.427 0.000 0.976 312 N HN 0.260 nan 8.380 nan 0.000 0.475 313 F N -0.369 119.654 119.950 0.122 0.000 2.576 313 F HA 0.330 4.858 4.527 0.001 0.000 0.313 313 F C -0.086 175.755 175.800 0.069 0.000 1.078 313 F CA -1.246 56.851 58.000 0.163 0.000 0.921 313 F CB 1.973 41.111 39.000 0.230 0.000 1.232 313 F HN -0.280 nan 8.300 nan 0.000 0.459 314 D N 3.086 123.674 120.400 0.313 0.000 2.517 314 D HA 0.315 4.956 4.640 0.001 0.000 0.263 314 D C -1.342 175.111 176.300 0.254 0.000 1.233 314 D CA -0.064 54.037 54.000 0.169 0.000 0.849 314 D CB 0.308 41.176 40.800 0.114 0.000 1.261 314 D HN 0.341 nan 8.370 nan 0.000 0.516 315 F N 0.000 119.973 119.950 0.039 0.000 2.286 315 F HA 0.000 4.528 4.527 0.001 0.000 0.279 315 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 315 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574