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 2cmv_1_A DATA FIRST_RESID 4 DATA SEQUENCE KIQGGSVVEM QGDEMTRIIW ELIKEKLILP YVELDLHSYD LGIENRDATN DATA SEQUENCE DQVTKDAAEA IKKYNVGVKC ATITPDEKRV EEFKLKQMWK SPNGTIRNIL DATA SEQUENCE GGTVFREAII CKNIPRLVTG WVKPIIIGRH AYGDQYRATD FVVPGPGKVE DATA SEQUENCE ITYTPKDGTQ KVTYMVHDFE EGGGVAMGMY NQDKSIEDFA HSSFQMALSK DATA SEQUENCE GWPLYLSTKN TILKKYDGRF KDIFQEIYDK KYKSQFEAQN ICYEHRLIDD DATA SEQUENCE MVAQAMKSEG GFIWACKNYD GDVQSDSVAQ GYGSLGMMTS VLICPDGKTV DATA SEQUENCE EAEAAHGTVT RHYRMYQKGQ ETSTNPIASI FAWSRGLAHR AKLDNNTELS DATA SEQUENCE FFAKALEDVC IETIEAGFMT KDLAACIKGL PNVQRSDYLN TFEFMDKLGE DATA SEQUENCE NLKAKLAQAK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.581 176.600 -0.032 0.000 0.988 4 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 4 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 5 I N 2.826 123.365 120.570 -0.053 0.000 2.710 5 I HA -0.060 4.102 4.170 -0.012 0.000 0.286 5 I C 0.416 176.491 176.117 -0.070 0.000 1.181 5 I CA 0.085 61.349 61.300 -0.061 0.000 1.430 5 I CB 0.303 38.245 38.000 -0.096 0.000 1.367 5 I HN 0.257 nan 8.210 nan 0.000 0.577 6 Q N 5.632 125.407 119.800 -0.042 0.000 2.389 6 Q HA 0.171 4.504 4.340 -0.012 0.000 0.244 6 Q C 0.968 176.949 176.000 -0.032 0.000 1.056 6 Q CA -0.029 55.753 55.803 -0.035 0.000 0.908 6 Q CB 1.316 30.041 28.738 -0.021 0.000 1.273 6 Q HN 0.896 nan 8.270 nan 0.000 0.471 7 G N 1.530 110.307 108.800 -0.039 0.000 2.408 7 G HA2 0.241 4.193 3.960 -0.012 0.000 0.215 7 G HA3 0.241 4.193 3.960 -0.012 0.000 0.215 7 G C 0.698 175.598 174.900 0.001 0.000 1.156 7 G CA 0.584 45.669 45.100 -0.026 0.000 0.793 7 G HN 0.897 nan 8.290 nan 0.000 0.535 8 G N -1.014 107.788 108.800 0.003 0.000 2.548 8 G HA2 0.013 3.965 3.960 -0.012 0.000 0.208 8 G HA3 0.013 3.965 3.960 -0.012 0.000 0.208 8 G C -0.316 174.594 174.900 0.016 0.000 1.308 8 G CA -0.120 44.987 45.100 0.012 0.000 0.924 8 G HN 0.819 nan 8.290 nan 0.000 0.540 9 S N -0.654 115.050 115.700 0.007 0.000 2.475 9 S HA 0.646 5.109 4.470 -0.012 0.000 0.281 9 S C 0.023 174.623 174.600 0.001 0.000 1.198 9 S CA -0.383 57.794 58.200 -0.039 0.000 1.063 9 S CB 1.609 64.674 63.200 -0.225 0.000 0.972 9 S HN 1.173 nan 8.310 nan 0.000 0.486 10 V N 3.797 123.736 119.914 0.042 0.000 2.638 10 V HA 0.359 4.472 4.120 -0.012 0.000 0.306 10 V C -0.353 175.802 176.094 0.101 0.000 1.052 10 V CA -0.804 61.538 62.300 0.071 0.000 0.885 10 V CB 2.092 33.974 31.823 0.099 0.000 0.999 10 V HN 0.662 nan 8.190 nan 0.000 0.424 11 V N 4.327 124.298 119.914 0.096 0.000 2.461 11 V HA 0.355 4.467 4.120 -0.012 0.000 0.275 11 V C 0.218 176.385 176.094 0.121 0.000 1.047 11 V CA -0.131 62.266 62.300 0.162 0.000 0.955 11 V CB 1.290 33.185 31.823 0.120 0.000 0.988 11 V HN 0.947 nan 8.190 nan 0.000 0.471 12 E N 5.657 125.984 120.200 0.212 0.000 2.187 12 E HA 0.603 4.945 4.350 -0.012 0.000 0.268 12 E C -1.382 175.342 176.600 0.207 0.000 0.896 12 E CA -0.855 55.657 56.400 0.185 0.000 0.766 12 E CB 1.689 31.571 29.700 0.303 0.000 1.142 12 E HN 0.650 nan 8.360 nan 0.000 0.408 13 M N 3.428 123.067 119.600 0.066 0.000 2.125 13 M HA 0.266 4.739 4.480 -0.012 0.000 0.321 13 M C -0.501 175.625 176.300 -0.290 0.000 0.983 13 M CA -0.435 54.834 55.300 -0.051 0.000 0.934 13 M CB 2.080 34.609 32.600 -0.118 0.000 1.542 13 M HN 0.376 nan 8.290 nan 0.000 0.424 14 Q N 0.968 120.648 119.800 -0.199 0.000 2.306 14 Q HA 0.621 4.954 4.340 -0.012 0.000 0.241 14 Q C 0.411 176.205 176.000 -0.344 0.000 0.948 14 Q CA -0.208 55.390 55.803 -0.342 0.000 0.886 14 Q CB 1.561 30.248 28.738 -0.084 0.000 1.227 14 Q HN 0.914 nan 8.270 nan 0.000 0.457 15 G N 0.889 109.457 108.800 -0.386 0.000 3.234 15 G HA2 0.342 4.294 3.960 -0.012 0.000 0.159 15 G HA3 0.342 4.294 3.960 -0.012 0.000 0.159 15 G C -0.947 173.838 174.900 -0.192 0.000 1.175 15 G CA -0.360 44.565 45.100 -0.291 0.000 0.900 15 G HN 0.555 nan 8.290 nan 0.000 0.621 16 D N -0.643 119.653 120.400 -0.174 0.000 2.497 16 D HA 0.378 5.010 4.640 -0.012 0.000 0.243 16 D C 0.190 176.370 176.300 -0.200 0.000 1.039 16 D CA -0.260 53.636 54.000 -0.173 0.000 1.052 16 D CB 2.236 42.930 40.800 -0.177 0.000 1.344 16 D HN 0.575 nan 8.370 nan 0.000 0.553 17 E N -0.467 119.510 120.200 -0.372 0.000 3.498 17 E HA -0.351 3.992 4.350 -0.012 0.000 0.395 17 E C 1.097 177.489 176.600 -0.347 0.000 1.577 17 E CA 1.383 57.298 56.400 -0.809 0.000 1.700 17 E CB -0.647 28.633 29.700 -0.700 0.000 1.647 17 E HN 0.343 nan 8.360 nan 0.000 0.442 18 M N 1.001 120.538 119.600 -0.105 0.000 2.296 18 M HA -0.086 4.387 4.480 -0.012 0.000 0.265 18 M C 2.163 178.515 176.300 0.087 0.000 1.064 18 M CA 2.579 57.944 55.300 0.109 0.000 1.109 18 M CB -0.234 32.466 32.600 0.167 0.000 1.396 18 M HN 0.546 nan 8.290 nan 0.000 0.430 19 T N -2.788 111.807 114.554 0.068 0.000 3.014 19 T HA -0.025 4.318 4.350 -0.012 0.000 0.263 19 T C 1.945 176.742 174.700 0.162 0.000 1.078 19 T CA 0.909 63.097 62.100 0.147 0.000 1.135 19 T CB -0.417 68.542 68.868 0.152 0.000 0.895 19 T HN 0.423 nan 8.240 nan 0.000 0.480 20 R N 0.974 121.511 120.500 0.061 0.000 2.080 20 R HA -0.035 4.297 4.340 -0.012 0.000 0.236 20 R C 2.293 178.702 176.300 0.181 0.000 1.137 20 R CA 1.652 57.803 56.100 0.084 0.000 0.943 20 R CB -0.607 29.701 30.300 0.014 0.000 0.846 20 R HN 0.422 nan 8.270 nan 0.000 0.431 21 I N 0.486 121.137 120.570 0.136 0.000 2.099 21 I HA -0.327 3.835 4.170 -0.012 0.000 0.239 21 I C 2.323 178.505 176.117 0.108 0.000 1.066 21 I CA 1.522 62.887 61.300 0.108 0.000 1.324 21 I CB -0.252 37.771 38.000 0.039 0.000 1.037 21 I HN 0.242 nan 8.210 nan 0.000 0.401 22 I N -0.453 120.203 120.570 0.143 0.000 2.248 22 I HA -0.359 3.803 4.170 -0.012 0.000 0.248 22 I C 2.405 178.651 176.117 0.214 0.000 1.107 22 I CA 1.460 62.858 61.300 0.164 0.000 1.373 22 I CB -0.409 37.722 38.000 0.219 0.000 1.055 22 I HN 0.531 nan 8.210 nan 0.000 0.418 23 W N 1.875 123.231 121.300 0.093 0.000 2.355 23 W HA -0.196 4.456 4.660 -0.013 0.000 0.309 23 W C 2.381 178.941 176.519 0.069 0.000 1.206 23 W CA 1.356 58.789 57.345 0.147 0.000 1.284 23 W CB -0.033 29.538 29.460 0.186 0.000 1.145 23 W HN 0.131 nan 8.180 nan 0.000 0.502 24 E N 0.620 120.954 120.200 0.223 0.000 2.077 24 E HA -0.204 4.139 4.350 -0.012 0.000 0.193 24 E C 2.285 178.843 176.600 -0.070 0.000 0.989 24 E CA 1.288 57.730 56.400 0.069 0.000 0.800 24 E CB -0.912 28.838 29.700 0.083 0.000 0.746 24 E HN 0.405 nan 8.360 nan 0.000 0.452 25 L N 0.351 121.531 121.223 -0.071 0.000 2.046 25 L HA -0.176 4.156 4.340 -0.012 0.000 0.208 25 L C 2.543 179.304 176.870 -0.182 0.000 1.077 25 L CA 0.945 55.709 54.840 -0.127 0.000 0.747 25 L CB -0.477 41.511 42.059 -0.118 0.000 0.896 25 L HN 0.117 nan 8.230 nan 0.000 0.432 26 I N -0.279 120.153 120.570 -0.230 0.000 2.179 26 I HA -0.304 3.859 4.170 -0.012 0.000 0.242 26 I C 2.624 178.397 176.117 -0.575 0.000 1.088 26 I CA 1.384 62.451 61.300 -0.388 0.000 1.357 26 I CB -0.359 37.350 38.000 -0.486 0.000 1.051 26 I HN 0.186 nan 8.210 nan 0.000 0.409 27 K N 0.257 120.251 120.400 -0.677 0.000 2.063 27 K HA -0.238 4.075 4.320 -0.012 0.000 0.208 27 K C 2.123 178.493 176.600 -0.384 0.000 1.048 27 K CA 1.532 57.418 56.287 -0.669 0.000 0.928 27 K CB -0.168 32.054 32.500 -0.463 0.000 0.713 27 K HN 0.392 nan 8.250 nan 0.000 0.442 28 E N 0.658 120.696 120.200 -0.269 0.000 2.102 28 E HA -0.077 4.266 4.350 -0.012 0.000 0.190 28 E C 1.519 178.010 176.600 -0.183 0.000 0.971 28 E CA 0.783 57.067 56.400 -0.193 0.000 0.821 28 E CB 0.358 29.974 29.700 -0.140 0.000 0.777 28 E HN 0.142 nan 8.360 nan 0.000 0.460 29 K N -0.295 120.003 120.400 -0.170 0.000 2.356 29 K HA 0.144 4.457 4.320 -0.012 0.000 0.195 29 K C 1.640 178.198 176.600 -0.070 0.000 1.037 29 K CA 0.225 56.439 56.287 -0.122 0.000 1.014 29 K CB 0.599 33.036 32.500 -0.104 0.000 0.815 29 K HN 0.115 nan 8.250 nan 0.000 0.507 30 L N -0.432 120.734 121.223 -0.094 0.000 2.993 30 L HA 0.195 4.527 4.340 -0.012 0.000 0.264 30 L C 1.219 178.184 176.870 0.157 0.000 1.154 30 L CA -0.107 54.751 54.840 0.030 0.000 0.972 30 L CB 0.392 42.393 42.059 -0.098 0.000 1.373 30 L HN -0.001 nan 8.230 nan 0.000 0.564 31 I N -0.600 119.932 120.570 -0.064 0.000 3.674 31 I HA 0.032 4.194 4.170 -0.012 0.000 0.248 31 I C 2.171 178.193 176.117 -0.159 0.000 1.134 31 I CA 0.489 61.740 61.300 -0.082 0.000 1.519 31 I CB -0.586 37.142 38.000 -0.453 0.000 1.598 31 I HN 0.045 nan 8.210 nan 0.000 0.442 32 L N 1.638 122.715 121.223 -0.244 0.000 2.043 32 L HA -0.177 4.156 4.340 -0.012 0.000 0.212 32 L C -0.414 176.302 176.870 -0.256 0.000 1.075 32 L CA 1.956 56.664 54.840 -0.220 0.000 0.752 32 L CB -1.983 39.957 42.059 -0.198 0.000 0.891 32 L HN 0.190 nan 8.230 nan 0.000 0.432 33 P HA -0.162 nan 4.420 nan 0.000 0.222 33 P C 0.540 177.471 177.300 -0.615 0.000 1.147 33 P CA 1.508 64.268 63.100 -0.567 0.000 0.790 33 P CB -0.007 31.190 31.700 -0.838 0.000 0.780 34 Y N -2.987 117.248 120.300 -0.108 0.000 2.500 34 Y HA 0.283 4.826 4.550 -0.013 0.000 0.246 34 Y C 0.430 176.152 175.900 -0.296 0.000 1.146 34 Y CA -0.405 57.614 58.100 -0.136 0.000 1.230 34 Y CB 0.781 39.236 38.460 -0.008 0.000 1.214 34 Y HN -0.356 nan 8.280 nan 0.000 0.526 35 V N 0.568 120.356 119.914 -0.211 0.000 2.623 35 V HA 0.287 4.400 4.120 -0.012 0.000 0.304 35 V C -0.867 175.134 176.094 -0.156 0.000 1.054 35 V CA -1.109 61.035 62.300 -0.259 0.000 0.882 35 V CB 2.150 33.713 31.823 -0.432 0.000 1.002 35 V HN -0.085 nan 8.190 nan 0.000 0.424 36 E N 4.018 124.151 120.200 -0.111 0.000 2.180 36 E HA 0.546 4.888 4.350 -0.012 0.000 0.283 36 E C -1.177 175.390 176.600 -0.055 0.000 1.061 36 E CA 0.189 56.544 56.400 -0.075 0.000 0.861 36 E CB 0.695 30.360 29.700 -0.057 0.000 1.056 36 E HN 0.599 nan 8.360 nan 0.000 0.407 37 L N 3.420 124.621 121.223 -0.035 0.000 2.362 37 L HA 0.342 4.674 4.340 -0.012 0.000 0.271 37 L C -0.360 176.512 176.870 0.003 0.000 1.002 37 L CA -1.049 53.791 54.840 0.001 0.000 0.818 37 L CB 1.867 43.954 42.059 0.047 0.000 1.298 37 L HN 0.469 nan 8.230 nan 0.000 0.420 38 D N 3.168 123.575 120.400 0.011 0.000 2.551 38 D HA 0.153 4.785 4.640 -0.012 0.000 0.223 38 D C -0.501 175.842 176.300 0.072 0.000 1.144 38 D CA -0.316 53.686 54.000 0.004 0.000 1.025 38 D CB 0.170 40.972 40.800 0.004 0.000 1.085 38 D HN 0.063 nan 8.370 nan 0.000 0.506 39 L N 4.554 125.809 121.223 0.054 0.000 2.433 39 L HA 0.114 4.447 4.340 -0.012 0.000 0.284 39 L C 0.143 177.054 176.870 0.068 0.000 1.120 39 L CA 0.071 54.981 54.840 0.117 0.000 0.879 39 L CB 0.038 42.174 42.059 0.128 0.000 1.232 39 L HN 0.381 nan 8.230 nan 0.000 0.454 40 H N 2.783 121.853 119.070 -0.001 0.000 2.934 40 H HA 0.214 4.762 4.556 -0.012 0.000 0.273 40 H C -0.022 175.364 175.328 0.097 0.000 1.121 40 H CA -0.427 55.635 56.048 0.024 0.000 1.451 40 H CB 0.651 30.480 29.762 0.111 0.000 1.469 40 H HN 0.502 nan 8.280 nan 0.000 0.476 41 S N 3.378 119.081 115.700 0.005 0.000 2.554 41 S HA 0.337 4.800 4.470 -0.012 0.000 0.278 41 S C -0.699 173.736 174.600 -0.274 0.000 1.242 41 S CA -0.508 57.701 58.200 0.016 0.000 1.051 41 S CB 0.637 63.852 63.200 0.024 0.000 0.986 41 S HN 0.427 nan 8.310 nan 0.000 0.502 42 Y N 0.753 121.083 120.300 0.050 0.000 2.354 42 Y HA 0.271 4.813 4.550 -0.013 0.000 0.330 42 Y C -0.361 175.523 175.900 -0.026 0.000 1.011 42 Y CA -1.166 56.938 58.100 0.007 0.000 1.099 42 Y CB 1.262 39.720 38.460 -0.003 0.000 1.179 42 Y HN 0.518 nan 8.280 nan 0.000 0.442 43 D N 4.031 124.461 120.400 0.051 0.000 2.316 43 D HA 0.246 4.878 4.640 -0.012 0.000 0.245 43 D C -0.111 176.171 176.300 -0.031 0.000 1.171 43 D CA 0.187 54.185 54.000 -0.002 0.000 0.856 43 D CB 0.879 41.667 40.800 -0.020 0.000 1.090 43 D HN 0.646 nan 8.370 nan 0.000 0.476 44 L N 3.341 124.517 121.223 -0.078 0.000 2.965 44 L HA 0.362 4.695 4.340 -0.012 0.000 0.254 44 L C 1.318 178.096 176.870 -0.154 0.000 1.220 44 L CA -0.665 54.104 54.840 -0.118 0.000 1.023 44 L CB 0.435 42.415 42.059 -0.131 0.000 1.355 44 L HN 0.368 nan 8.230 nan 0.000 0.545 45 G N 0.093 108.807 108.800 -0.143 0.000 2.614 45 G HA2 0.089 4.042 3.960 -0.012 0.000 0.239 45 G HA3 0.089 4.042 3.960 -0.012 0.000 0.239 45 G C 0.848 175.627 174.900 -0.202 0.000 1.240 45 G CA -0.326 44.676 45.100 -0.164 0.000 0.842 45 G HN 0.118 nan 8.290 nan 0.000 0.584 46 I N 0.247 120.643 120.570 -0.290 0.000 2.361 46 I HA -0.090 4.072 4.170 -0.012 0.000 0.251 46 I C 2.353 178.305 176.117 -0.275 0.000 1.133 46 I CA 1.586 62.674 61.300 -0.354 0.000 1.413 46 I CB -0.133 37.476 38.000 -0.651 0.000 1.073 46 I HN 0.653 nan 8.210 nan 0.000 0.424 47 E N 0.145 120.208 120.200 -0.227 0.000 2.047 47 E HA -0.213 4.129 4.350 -0.012 0.000 0.191 47 E C 2.026 178.580 176.600 -0.077 0.000 0.987 47 E CA 1.426 57.770 56.400 -0.093 0.000 0.799 47 E CB -0.466 29.224 29.700 -0.016 0.000 0.752 47 E HN 0.448 nan 8.360 nan 0.000 0.449 48 N N 0.374 119.016 118.700 -0.097 0.000 2.270 48 N HA -0.066 4.667 4.740 -0.012 0.000 0.181 48 N C 1.458 176.874 175.510 -0.157 0.000 1.016 48 N CA 0.821 53.814 53.050 -0.095 0.000 0.870 48 N CB 0.165 38.607 38.487 -0.076 0.000 0.979 48 N HN 0.015 nan 8.380 nan 0.000 0.431 49 R N -0.104 120.261 120.500 -0.224 0.000 2.066 49 R HA -0.094 4.239 4.340 -0.012 0.000 0.232 49 R C 1.517 177.477 176.300 -0.567 0.000 1.131 49 R CA 1.516 57.388 56.100 -0.380 0.000 0.955 49 R CB -0.444 29.617 30.300 -0.397 0.000 0.851 49 R HN 0.290 nan 8.270 nan 0.000 0.432 50 D N 0.398 120.575 120.400 -0.372 0.000 2.106 50 D HA -0.170 4.463 4.640 -0.012 0.000 0.191 50 D C 1.715 177.982 176.300 -0.056 0.000 0.997 50 D CA 1.824 55.767 54.000 -0.096 0.000 0.834 50 D CB -0.052 40.878 40.800 0.216 0.000 0.956 50 D HN 0.257 nan 8.370 nan 0.000 0.448 51 A N -0.786 122.001 122.820 -0.056 0.000 2.015 51 A HA -0.074 4.238 4.320 -0.012 0.000 0.219 51 A C 2.062 179.614 177.584 -0.054 0.000 1.163 51 A CA 2.078 54.104 52.037 -0.019 0.000 0.646 51 A CB -0.730 18.265 19.000 -0.008 0.000 0.806 51 A HN 0.428 nan 8.150 nan 0.000 0.448 52 T N -3.319 111.155 114.554 -0.133 0.000 3.206 52 T HA 0.137 4.480 4.350 -0.012 0.000 0.253 52 T C 0.254 174.836 174.700 -0.197 0.000 1.042 52 T CA 0.064 62.088 62.100 -0.126 0.000 0.931 52 T CB -0.558 68.242 68.868 -0.114 0.000 1.029 52 T HN 0.435 nan 8.240 nan 0.000 0.564 53 N N 2.455 120.984 118.700 -0.285 0.000 2.707 53 N HA -0.225 4.507 4.740 -0.012 0.000 0.253 53 N C 0.175 175.270 175.510 -0.691 0.000 0.998 53 N CA 1.382 54.139 53.050 -0.487 0.000 0.751 53 N CB -1.441 37.036 38.487 -0.017 0.000 0.920 53 N HN 0.740 nan 8.380 nan 0.000 0.539 54 D N -1.783 118.127 120.400 -0.817 0.000 3.028 54 D HA -0.236 4.397 4.640 -0.012 0.000 0.207 54 D C 1.087 177.229 176.300 -0.264 0.000 1.100 54 D CA 1.865 55.522 54.000 -0.573 0.000 0.995 54 D CB -0.712 39.757 40.800 -0.551 0.000 1.108 54 D HN 0.541 nan 8.370 nan 0.000 0.421 55 Q N 0.169 119.852 119.800 -0.196 0.000 2.167 55 Q HA 0.035 4.368 4.340 -0.012 0.000 0.202 55 Q C 2.078 178.042 176.000 -0.061 0.000 0.970 55 Q CA 1.800 57.546 55.803 -0.094 0.000 0.855 55 Q CB -0.353 28.352 28.738 -0.056 0.000 0.911 55 Q HN 0.435 nan 8.270 nan 0.000 0.438 56 V N -0.005 119.870 119.914 -0.065 0.000 2.380 56 V HA -0.307 3.806 4.120 -0.012 0.000 0.251 56 V C 1.653 177.731 176.094 -0.027 0.000 1.063 56 V CA 2.599 64.909 62.300 0.016 0.000 1.055 56 V CB -0.660 31.171 31.823 0.013 0.000 0.657 56 V HN 0.589 nan 8.190 nan 0.000 0.455 57 T N -0.329 114.166 114.554 -0.097 0.000 2.746 57 T HA -0.192 4.151 4.350 -0.012 0.000 0.267 57 T C 1.842 176.467 174.700 -0.124 0.000 1.039 57 T CA 1.881 63.910 62.100 -0.118 0.000 1.142 57 T CB -0.212 68.584 68.868 -0.120 0.000 0.866 57 T HN 0.536 nan 8.240 nan 0.000 0.444 58 K N 0.837 121.179 120.400 -0.096 0.000 2.062 58 K HA -0.046 4.267 4.320 -0.012 0.000 0.205 58 K C 2.131 178.668 176.600 -0.106 0.000 1.051 58 K CA 1.185 57.422 56.287 -0.083 0.000 0.941 58 K CB -0.073 32.398 32.500 -0.048 0.000 0.719 58 K HN 0.241 nan 8.250 nan 0.000 0.440 59 D N 1.135 121.482 120.400 -0.088 0.000 2.123 59 D HA -0.181 4.452 4.640 -0.012 0.000 0.196 59 D C 1.873 177.940 176.300 -0.388 0.000 0.992 59 D CA 1.473 55.420 54.000 -0.088 0.000 0.833 59 D CB -0.202 40.673 40.800 0.125 0.000 0.954 59 D HN 0.221 nan 8.370 nan 0.000 0.455 60 A N 1.288 123.728 122.820 -0.633 0.000 1.873 60 A HA -0.012 4.301 4.320 -0.012 0.000 0.215 60 A C 2.382 179.680 177.584 -0.476 0.000 1.186 60 A CA 2.212 53.649 52.037 -0.999 0.000 0.616 60 A CB -0.770 17.823 19.000 -0.677 0.000 0.823 60 A HN 0.237 nan 8.150 nan 0.000 0.442 61 A N -0.385 122.264 122.820 -0.285 0.000 1.892 61 A HA -0.216 4.097 4.320 -0.012 0.000 0.218 61 A C 1.943 179.432 177.584 -0.159 0.000 1.188 61 A CA 2.237 54.167 52.037 -0.178 0.000 0.631 61 A CB -0.574 18.352 19.000 -0.123 0.000 0.822 61 A HN 0.472 nan 8.150 nan 0.000 0.447 62 E N -0.272 119.835 120.200 -0.156 0.000 2.153 62 E HA -0.049 4.293 4.350 -0.012 0.000 0.194 62 E C 2.113 178.621 176.600 -0.152 0.000 0.988 62 E CA 1.284 57.609 56.400 -0.124 0.000 0.811 62 E CB -0.407 29.243 29.700 -0.084 0.000 0.746 62 E HN 0.554 nan 8.360 nan 0.000 0.466 63 A N 0.189 122.909 122.820 -0.166 0.000 1.898 63 A HA -0.116 4.197 4.320 -0.012 0.000 0.216 63 A C 2.215 179.735 177.584 -0.107 0.000 1.181 63 A CA 1.140 53.123 52.037 -0.089 0.000 0.620 63 A CB -0.578 18.463 19.000 0.069 0.000 0.819 63 A HN 0.270 nan 8.150 nan 0.000 0.442 64 I N -0.189 120.319 120.570 -0.102 0.000 2.208 64 I HA -0.314 3.849 4.170 -0.012 0.000 0.245 64 I C 2.407 178.468 176.117 -0.094 0.000 1.097 64 I CA 1.543 62.804 61.300 -0.065 0.000 1.363 64 I CB -0.336 37.618 38.000 -0.076 0.000 1.051 64 I HN 0.293 nan 8.210 nan 0.000 0.413 65 K N 1.066 121.390 120.400 -0.127 0.000 2.063 65 K HA -0.204 4.108 4.320 -0.012 0.000 0.208 65 K C 2.131 178.605 176.600 -0.209 0.000 1.048 65 K CA 1.496 57.704 56.287 -0.131 0.000 0.928 65 K CB -0.196 32.234 32.500 -0.117 0.000 0.713 65 K HN 0.356 nan 8.250 nan 0.000 0.442 66 K N -0.412 119.764 120.400 -0.373 0.000 2.155 66 K HA -0.112 4.201 4.320 -0.012 0.000 0.203 66 K C 1.290 177.426 176.600 -0.773 0.000 1.052 66 K CA 1.284 57.161 56.287 -0.683 0.000 0.948 66 K CB 0.083 31.909 32.500 -1.123 0.000 0.728 66 K HN 0.203 nan 8.250 nan 0.000 0.448 67 Y N -0.570 119.678 120.300 -0.086 0.000 2.500 67 Y HA 0.228 4.771 4.550 -0.013 0.000 0.246 67 Y C 0.340 176.222 175.900 -0.031 0.000 1.146 67 Y CA -0.678 57.372 58.100 -0.083 0.000 1.230 67 Y CB 0.380 38.741 38.460 -0.166 0.000 1.214 67 Y HN 0.036 nan 8.280 nan 0.000 0.526 68 N N -0.790 117.950 118.700 0.065 0.000 2.967 68 N HA -0.149 4.583 4.740 -0.012 0.000 0.218 68 N C -0.777 174.806 175.510 0.122 0.000 0.870 68 N CA 1.116 54.217 53.050 0.085 0.000 1.030 68 N CB -1.153 37.399 38.487 0.109 0.000 1.027 68 N HN 0.106 nan 8.380 nan 0.000 0.603 69 V N 0.355 120.338 119.914 0.115 0.000 2.482 69 V HA 0.766 4.879 4.120 -0.012 0.000 0.295 69 V C 0.491 176.611 176.094 0.043 0.000 1.026 69 V CA -0.391 61.968 62.300 0.098 0.000 0.856 69 V CB 1.798 33.702 31.823 0.135 0.000 1.001 69 V HN 0.259 nan 8.190 nan 0.000 0.424 70 G N 2.883 111.681 108.800 -0.005 0.000 2.495 70 G HA2 0.720 4.673 3.960 -0.012 0.000 0.318 70 G HA3 0.720 4.673 3.960 -0.012 0.000 0.318 70 G C -0.897 173.957 174.900 -0.077 0.000 1.257 70 G CA -0.687 44.391 45.100 -0.036 0.000 0.962 70 G HN 1.042 nan 8.290 nan 0.000 0.483 71 V N -0.640 119.203 119.914 -0.119 0.000 2.444 71 V HA 0.770 4.883 4.120 -0.012 0.000 0.294 71 V C -0.505 175.542 176.094 -0.077 0.000 1.022 71 V CA -1.271 60.930 62.300 -0.165 0.000 0.850 71 V CB 1.469 32.991 31.823 -0.502 0.000 0.992 71 V HN 0.718 nan 8.190 nan 0.000 0.426 72 K N 3.876 124.220 120.400 -0.093 0.000 2.292 72 K HA 0.626 4.939 4.320 -0.012 0.000 0.257 72 K C -0.708 175.606 176.600 -0.476 0.000 0.940 72 K CA -0.477 55.652 56.287 -0.264 0.000 0.811 72 K CB 1.837 34.214 32.500 -0.205 0.000 1.120 72 K HN 1.017 nan 8.250 nan 0.000 0.428 73 C N 3.529 122.216 119.300 -1.022 0.000 2.539 73 C HA 0.609 5.061 4.460 -0.012 0.000 0.392 73 C C 0.731 175.452 174.990 -0.449 0.000 1.269 73 C CA -0.458 57.966 59.018 -0.990 0.000 2.250 73 C CB -0.245 26.567 27.740 -1.548 0.000 2.584 73 C HN 0.920 nan 8.230 nan 0.000 0.589 74 A N 4.234 126.897 122.820 -0.262 0.000 2.520 74 A HA 0.507 4.819 4.320 -0.012 0.000 0.235 74 A C 0.504 177.989 177.584 -0.164 0.000 1.065 74 A CA 0.841 52.780 52.037 -0.164 0.000 0.764 74 A CB -0.078 18.885 19.000 -0.062 0.000 1.002 74 A HN 1.287 nan 8.150 nan 0.000 0.502 75 T N -0.457 114.020 114.554 -0.128 0.000 2.916 75 T HA 0.595 4.938 4.350 -0.012 0.000 0.305 75 T C -0.353 174.297 174.700 -0.085 0.000 1.119 75 T CA -0.585 61.439 62.100 -0.128 0.000 1.008 75 T CB 0.757 69.544 68.868 -0.135 0.000 1.129 75 T HN 0.464 nan 8.240 nan 0.000 0.480 76 I N 2.514 123.030 120.570 -0.090 0.000 2.517 76 I HA 0.169 4.331 4.170 -0.012 0.000 0.285 76 I C 0.450 176.552 176.117 -0.024 0.000 1.106 76 I CA -0.075 61.197 61.300 -0.047 0.000 1.402 76 I CB 0.640 38.599 38.000 -0.068 0.000 1.399 76 I HN 0.684 nan 8.210 nan 0.000 0.535 77 T N 8.155 122.714 114.554 0.009 0.000 2.727 77 T HA 0.289 4.631 4.350 -0.012 0.000 0.298 77 T C -2.234 172.501 174.700 0.058 0.000 0.942 77 T CA -1.146 60.975 62.100 0.036 0.000 0.997 77 T CB 0.565 69.454 68.868 0.036 0.000 0.917 77 T HN 0.356 nan 8.240 nan 0.000 0.487 78 P HA 0.290 nan 4.420 nan 0.000 0.281 78 P C -0.451 176.883 177.300 0.058 0.000 1.252 78 P CA -0.521 62.632 63.100 0.089 0.000 0.778 78 P CB 0.772 32.543 31.700 0.117 0.000 0.895 79 D N 1.373 121.806 120.400 0.054 0.000 2.560 79 D HA 0.097 4.730 4.640 -0.012 0.000 0.277 79 D C 0.921 177.241 176.300 0.033 0.000 1.194 79 D CA -0.403 53.616 54.000 0.030 0.000 1.092 79 D CB 0.321 41.136 40.800 0.025 0.000 1.169 79 D HN 0.285 nan 8.370 nan 0.000 0.607 80 E N -0.093 120.118 120.200 0.018 0.000 2.072 80 E HA -0.131 4.212 4.350 -0.012 0.000 0.191 80 E C 1.753 178.370 176.600 0.027 0.000 0.985 80 E CA 0.713 57.120 56.400 0.012 0.000 0.801 80 E CB -0.099 29.602 29.700 0.001 0.000 0.750 80 E HN 0.410 nan 8.360 nan 0.000 0.452 81 K N 0.633 121.052 120.400 0.033 0.000 2.103 81 K HA -0.088 4.225 4.320 -0.012 0.000 0.207 81 K C 2.177 178.812 176.600 0.059 0.000 1.048 81 K CA 0.773 57.081 56.287 0.035 0.000 0.930 81 K CB -0.042 32.477 32.500 0.031 0.000 0.716 81 K HN -0.002 nan 8.250 nan 0.000 0.444 82 R N 0.577 121.140 120.500 0.104 0.000 2.090 82 R HA -0.026 4.307 4.340 -0.012 0.000 0.228 82 R C 2.354 178.797 176.300 0.239 0.000 1.110 82 R CA 0.607 56.834 56.100 0.213 0.000 0.973 82 R CB -0.867 29.581 30.300 0.246 0.000 0.869 82 R HN 0.037 nan 8.270 nan 0.000 0.440 83 V N 1.959 121.952 119.914 0.131 0.000 2.287 83 V HA -0.266 3.847 4.120 -0.012 0.000 0.248 83 V C 2.173 178.322 176.094 0.091 0.000 1.053 83 V CA 1.932 64.289 62.300 0.095 0.000 1.027 83 V CB -0.424 31.407 31.823 0.013 0.000 0.646 83 V HN 0.386 nan 8.190 nan 0.000 0.447 84 E N 0.056 120.288 120.200 0.053 0.000 2.001 84 E HA -0.302 4.040 4.350 -0.012 0.000 0.195 84 E C 2.229 178.834 176.600 0.009 0.000 1.002 84 E CA 1.412 57.828 56.400 0.026 0.000 0.819 84 E CB -0.375 29.329 29.700 0.007 0.000 0.769 84 E HN 0.713 nan 8.360 nan 0.000 0.454 85 E N 0.151 120.327 120.200 -0.040 0.000 2.172 85 E HA -0.248 4.094 4.350 -0.012 0.000 0.213 85 E C 1.176 177.610 176.600 -0.277 0.000 1.051 85 E CA 1.633 57.907 56.400 -0.209 0.000 0.860 85 E CB -0.113 29.379 29.700 -0.346 0.000 0.755 85 E HN 0.218 nan 8.360 nan 0.000 0.462 86 F N -0.732 119.253 119.950 0.058 0.000 2.661 86 F HA 0.290 4.809 4.527 -0.013 0.000 0.306 86 F C 0.799 176.639 175.800 0.066 0.000 1.094 86 F CA 0.580 58.621 58.000 0.068 0.000 1.254 86 F CB 0.851 39.900 39.000 0.081 0.000 1.040 86 F HN -0.011 nan 8.300 nan 0.000 0.562 87 K N 1.188 121.698 120.400 0.184 0.000 3.419 87 K HA -0.205 4.108 4.320 -0.012 0.000 0.272 87 K C -0.212 176.474 176.600 0.144 0.000 0.973 87 K CA 1.050 57.413 56.287 0.126 0.000 0.749 87 K CB -2.989 29.573 32.500 0.103 0.000 1.403 87 K HN 0.451 nan 8.250 nan 0.000 0.456 88 L N -0.208 121.101 121.223 0.142 0.000 2.456 88 L HA 0.300 4.632 4.340 -0.012 0.000 0.257 88 L C 2.009 178.895 176.870 0.027 0.000 1.162 88 L CA -0.475 54.444 54.840 0.131 0.000 0.808 88 L CB 1.048 43.177 42.059 0.118 0.000 1.136 88 L HN 0.461 nan 8.230 nan 0.000 0.466 89 K N -0.025 120.383 120.400 0.014 0.000 2.243 89 K HA 0.064 4.377 4.320 -0.012 0.000 0.201 89 K C 0.159 176.549 176.600 -0.349 0.000 1.051 89 K CA 0.693 56.926 56.287 -0.090 0.000 0.970 89 K CB 0.349 32.888 32.500 0.065 0.000 0.755 89 K HN 0.458 nan 8.250 nan 0.000 0.465 90 Q N -0.437 118.956 119.800 -0.679 0.000 2.545 90 Q HA 0.213 4.546 4.340 -0.012 0.000 0.273 90 Q C -1.487 173.983 176.000 -0.883 0.000 0.975 90 Q CA -0.250 55.044 55.803 -0.847 0.000 0.876 90 Q CB 1.612 29.536 28.738 -1.356 0.000 1.472 90 Q HN 0.026 nan 8.270 nan 0.000 0.389 91 M N 3.037 122.362 119.600 -0.458 0.000 3.070 91 M HA 0.114 4.587 4.480 -0.012 0.000 0.275 91 M C -1.047 175.152 176.300 -0.170 0.000 1.510 91 M CA 0.364 55.518 55.300 -0.243 0.000 1.608 91 M CB -0.281 32.250 32.600 -0.114 0.000 1.266 91 M HN 0.342 nan 8.290 nan 0.000 0.514 92 W N 3.245 124.544 121.300 -0.002 0.000 2.231 92 W HA 0.051 4.704 4.660 -0.013 0.000 0.341 92 W C 0.691 177.203 176.519 -0.012 0.000 1.298 92 W CA -0.523 56.816 57.345 -0.010 0.000 1.266 92 W CB 0.166 29.612 29.460 -0.023 0.000 1.172 92 W HN 0.378 nan 8.180 nan 0.000 0.568 93 K N 1.613 122.162 120.400 0.250 0.000 2.276 93 K HA 0.075 4.387 4.320 -0.012 0.000 0.259 93 K C 0.550 177.211 176.600 0.101 0.000 1.001 93 K CA -0.469 55.898 56.287 0.134 0.000 0.927 93 K CB 0.553 33.117 32.500 0.108 0.000 0.969 93 K HN 0.381 nan 8.250 nan 0.000 0.490 94 S N 2.253 117.994 115.700 0.068 0.000 2.629 94 S HA 0.008 4.470 4.470 -0.012 0.000 0.302 94 S C -1.717 172.888 174.600 0.008 0.000 1.244 94 S CA -1.219 57.005 58.200 0.040 0.000 1.098 94 S CB 0.255 63.491 63.200 0.059 0.000 0.858 94 S HN 0.313 nan 8.310 nan 0.000 0.502 95 P HA -0.096 nan 4.420 nan 0.000 0.216 95 P C 1.149 178.407 177.300 -0.070 0.000 1.150 95 P CA 0.973 64.037 63.100 -0.060 0.000 0.837 95 P CB 0.052 31.698 31.700 -0.090 0.000 0.786 96 N N -0.325 118.332 118.700 -0.071 0.000 2.104 96 N HA -0.115 4.617 4.740 -0.012 0.000 0.190 96 N C 2.053 177.511 175.510 -0.086 0.000 1.024 96 N CA 1.865 54.860 53.050 -0.091 0.000 0.853 96 N CB -1.290 37.136 38.487 -0.102 0.000 1.008 96 N HN 0.191 nan 8.380 nan 0.000 0.424 97 G N 0.420 109.194 108.800 -0.044 0.000 2.422 97 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.218 97 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.218 97 G C 1.611 176.489 174.900 -0.038 0.000 1.146 97 G CA 1.323 46.405 45.100 -0.031 0.000 0.769 97 G HN 0.274 nan 8.290 nan 0.000 0.547 98 T N 1.197 115.735 114.554 -0.027 0.000 2.777 98 T HA -0.013 4.330 4.350 -0.012 0.000 0.266 98 T C 2.395 177.072 174.700 -0.038 0.000 1.040 98 T CA 0.893 62.979 62.100 -0.023 0.000 1.141 98 T CB -0.106 68.749 68.868 -0.022 0.000 0.868 98 T HN 0.226 nan 8.240 nan 0.000 0.444 99 I N 0.598 121.131 120.570 -0.062 0.000 2.202 99 I HA -0.134 4.028 4.170 -0.012 0.000 0.242 99 I C 2.763 178.845 176.117 -0.057 0.000 1.091 99 I CA 1.282 62.539 61.300 -0.072 0.000 1.368 99 I CB -0.225 37.717 38.000 -0.096 0.000 1.058 99 I HN 0.081 nan 8.210 nan 0.000 0.410 100 R N 0.489 120.948 120.500 -0.069 0.000 2.081 100 R HA -0.183 4.150 4.340 -0.012 0.000 0.235 100 R C 2.218 178.519 176.300 0.002 0.000 1.131 100 R CA 1.633 57.697 56.100 -0.061 0.000 0.960 100 R CB -0.622 29.604 30.300 -0.124 0.000 0.856 100 R HN 0.463 nan 8.270 nan 0.000 0.436 101 N N 1.048 119.749 118.700 0.003 0.000 2.149 101 N HA -0.174 4.558 4.740 -0.012 0.000 0.188 101 N C 1.702 177.301 175.510 0.149 0.000 1.019 101 N CA 1.285 54.385 53.050 0.082 0.000 0.857 101 N CB 0.066 38.557 38.487 0.007 0.000 0.997 101 N HN 0.203 nan 8.380 nan 0.000 0.426 102 I N 0.647 121.255 120.570 0.063 0.000 2.333 102 I HA -0.187 3.975 4.170 -0.012 0.000 0.246 102 I C 2.139 178.273 176.117 0.028 0.000 1.106 102 I CA 0.618 61.944 61.300 0.044 0.000 1.411 102 I CB -0.035 37.965 38.000 0.001 0.000 1.082 102 I HN 0.122 nan 8.210 nan 0.000 0.420 103 L N 0.140 121.369 121.223 0.010 0.000 2.131 103 L HA 0.167 4.500 4.340 -0.012 0.000 0.206 103 L C 1.266 178.142 176.870 0.011 0.000 1.087 103 L CA 0.507 55.345 54.840 -0.004 0.000 0.767 103 L CB -0.870 41.174 42.059 -0.025 0.000 0.917 103 L HN 0.432 nan 8.230 nan 0.000 0.441 104 G N -0.727 108.095 108.800 0.037 0.000 2.888 104 G HA2 0.158 4.110 3.960 -0.012 0.000 0.441 104 G HA3 0.158 4.110 3.960 -0.012 0.000 0.441 104 G C 0.150 175.070 174.900 0.033 0.000 1.461 104 G CA -0.244 44.881 45.100 0.042 0.000 0.897 104 G HN 0.837 nan 8.290 nan 0.000 0.547 105 G N -2.108 106.730 108.800 0.063 0.000 2.297 105 G HA2 0.538 4.490 3.960 -0.012 0.000 0.209 105 G HA3 0.538 4.490 3.960 -0.012 0.000 0.209 105 G C -0.342 174.599 174.900 0.069 0.000 1.267 105 G CA 0.472 45.621 45.100 0.083 0.000 1.127 105 G HN 2.154 nan 8.290 nan 0.000 0.498 106 T N 0.320 114.895 114.554 0.035 0.000 2.848 106 T HA 0.571 4.914 4.350 -0.012 0.000 0.285 106 T C -0.060 174.503 174.700 -0.228 0.000 0.995 106 T CA -0.284 61.726 62.100 -0.150 0.000 0.970 106 T CB 1.882 70.607 68.868 -0.239 0.000 0.976 106 T HN 1.029 nan 8.240 nan 0.000 0.441 107 V N 4.199 123.933 119.914 -0.300 0.000 2.389 107 V HA 0.340 4.452 4.120 -0.012 0.000 0.264 107 V C -0.536 175.363 176.094 -0.325 0.000 1.049 107 V CA -0.469 61.696 62.300 -0.226 0.000 0.932 107 V CB -0.554 31.147 31.823 -0.203 0.000 1.011 107 V HN 0.735 nan 8.190 nan 0.000 0.475 108 F N 5.649 125.583 119.950 -0.026 0.000 2.371 108 F HA 0.554 5.074 4.527 -0.013 0.000 0.363 108 F C 0.903 176.682 175.800 -0.035 0.000 1.122 108 F CA -0.458 57.533 58.000 -0.015 0.000 1.129 108 F CB 0.832 39.832 39.000 -0.000 0.000 1.173 108 F HN 0.374 nan 8.300 nan 0.000 0.489 109 R N 2.807 123.362 120.500 0.091 0.000 2.604 109 R HA 0.637 4.970 4.340 -0.012 0.000 0.287 109 R C -0.862 175.453 176.300 0.025 0.000 0.970 109 R CA -0.844 55.272 56.100 0.027 0.000 0.946 109 R CB 2.503 32.776 30.300 -0.045 0.000 1.127 109 R HN 0.651 nan 8.270 nan 0.000 0.473 110 E N 0.637 120.828 120.200 -0.014 0.000 2.372 110 E HA 0.409 4.751 4.350 -0.012 0.000 0.279 110 E C -1.373 175.147 176.600 -0.133 0.000 0.946 110 E CA -0.642 55.718 56.400 -0.068 0.000 0.769 110 E CB 2.384 32.070 29.700 -0.022 0.000 1.230 110 E HN 0.712 nan 8.360 nan 0.000 0.442 111 A N 3.725 126.381 122.820 -0.273 0.000 2.498 111 A HA 0.290 4.602 4.320 -0.012 0.000 0.239 111 A C -0.028 177.421 177.584 -0.226 0.000 1.068 111 A CA 0.143 51.994 52.037 -0.310 0.000 0.766 111 A CB 0.003 18.605 19.000 -0.663 0.000 1.003 111 A HN 0.530 nan 8.150 nan 0.000 0.497 112 I N 3.424 123.880 120.570 -0.191 0.000 2.304 112 I HA 0.195 4.358 4.170 -0.012 0.000 0.291 112 I C -0.389 175.666 176.117 -0.104 0.000 1.018 112 I CA -0.199 60.982 61.300 -0.199 0.000 1.260 112 I CB 0.687 38.443 38.000 -0.407 0.000 1.390 112 I HN 0.399 nan 8.210 nan 0.000 0.475 113 I N 5.855 126.398 120.570 -0.045 0.000 2.412 113 I HA 0.332 4.494 4.170 -0.012 0.000 0.296 113 I C -0.294 175.854 176.117 0.052 0.000 0.987 113 I CA -0.401 60.914 61.300 0.025 0.000 1.180 113 I CB 1.600 39.630 38.000 0.051 0.000 1.340 113 I HN 0.538 nan 8.210 nan 0.000 0.455 114 C N 5.327 124.668 119.300 0.069 0.000 2.408 114 C HA 0.300 4.753 4.460 -0.012 0.000 0.321 114 C C 1.792 176.827 174.990 0.076 0.000 1.245 114 C CA -0.843 58.220 59.018 0.074 0.000 1.523 114 C CB 1.587 29.372 27.740 0.076 0.000 2.178 114 C HN 0.835 nan 8.230 nan 0.000 0.488 115 K N 2.222 122.665 120.400 0.072 0.000 2.107 115 K HA -0.214 4.099 4.320 -0.012 0.000 0.211 115 K C 1.748 178.382 176.600 0.056 0.000 1.049 115 K CA 2.288 58.613 56.287 0.064 0.000 0.927 115 K CB 0.007 32.542 32.500 0.058 0.000 0.714 115 K HN 0.826 nan 8.250 nan 0.000 0.452 116 N N 0.273 119.005 118.700 0.053 0.000 2.398 116 N HA -0.066 4.667 4.740 -0.012 0.000 0.188 116 N C -0.369 175.163 175.510 0.037 0.000 1.122 116 N CA 0.394 53.469 53.050 0.041 0.000 0.866 116 N CB 0.235 38.746 38.487 0.039 0.000 0.970 116 N HN 0.015 nan 8.380 nan 0.000 0.462 117 I N 2.517 123.116 120.570 0.047 0.000 2.307 117 I HA 0.376 4.538 4.170 -0.012 0.000 0.289 117 I C -2.227 173.915 176.117 0.041 0.000 1.021 117 I CA -3.094 58.232 61.300 0.042 0.000 1.224 117 I CB 0.608 38.638 38.000 0.050 0.000 1.376 117 I HN -0.182 nan 8.210 nan 0.000 0.470 118 P HA 0.286 nan 4.420 nan 0.000 0.271 118 P C -0.087 177.210 177.300 -0.004 0.000 1.216 118 P CA -0.291 62.810 63.100 0.003 0.000 0.776 118 P CB 0.667 32.359 31.700 -0.013 0.000 0.881 119 R N 1.507 121.990 120.500 -0.029 0.000 2.583 119 R HA 0.350 4.683 4.340 -0.012 0.000 0.268 119 R C 1.188 177.412 176.300 -0.127 0.000 1.101 119 R CA -0.693 55.361 56.100 -0.077 0.000 1.180 119 R CB 0.301 30.511 30.300 -0.151 0.000 1.128 119 R HN 0.420 nan 8.270 nan 0.000 0.568 120 L N 0.534 121.651 121.223 -0.176 0.000 2.416 120 L HA 0.125 4.457 4.340 -0.012 0.000 0.216 120 L C 0.088 176.777 176.870 -0.302 0.000 1.098 120 L CA 0.270 54.996 54.840 -0.190 0.000 0.840 120 L CB 0.559 42.528 42.059 -0.149 0.000 0.981 120 L HN 0.239 nan 8.230 nan 0.000 0.462 121 V N 0.199 119.815 119.914 -0.497 0.000 2.364 121 V HA 0.056 4.169 4.120 -0.012 0.000 0.272 121 V C 1.430 177.180 176.094 -0.574 0.000 1.036 121 V CA 0.132 61.989 62.300 -0.740 0.000 0.880 121 V CB 1.059 31.921 31.823 -1.602 0.000 0.991 121 V HN 0.365 nan 8.190 nan 0.000 0.460 122 T N 1.637 115.959 114.554 -0.386 0.000 2.821 122 T HA -0.085 4.258 4.350 -0.012 0.000 0.267 122 T C 1.861 176.452 174.700 -0.182 0.000 1.046 122 T CA 1.353 63.316 62.100 -0.229 0.000 1.139 122 T CB -0.231 68.545 68.868 -0.154 0.000 0.871 122 T HN 0.722 nan 8.240 nan 0.000 0.454 123 G N -0.054 108.619 108.800 -0.211 0.000 2.551 123 G HA2 0.040 3.993 3.960 -0.012 0.000 0.216 123 G HA3 0.040 3.993 3.960 -0.012 0.000 0.216 123 G C 0.195 175.166 174.900 0.119 0.000 1.137 123 G CA -0.519 44.557 45.100 -0.040 0.000 0.798 123 G HN 0.505 nan 8.290 nan 0.000 0.536 124 W N 2.417 123.634 121.300 -0.138 0.000 2.160 124 W HA 0.361 5.018 4.660 -0.005 0.000 0.464 124 W C 1.098 177.585 176.519 -0.055 0.000 0.914 124 W CA -1.262 55.992 57.345 -0.151 0.000 1.742 124 W CB -0.695 28.505 29.460 -0.432 0.000 1.780 124 W HN 0.040 nan 8.180 nan 0.000 0.307 125 V N -0.353 119.669 119.914 0.180 0.000 3.608 125 V HA 0.186 4.299 4.120 -0.012 0.000 0.269 125 V C 0.677 176.835 176.094 0.106 0.000 1.245 125 V CA 0.513 62.890 62.300 0.128 0.000 1.138 125 V CB -0.397 31.472 31.823 0.077 0.000 0.841 125 V HN 0.091 nan 8.190 nan 0.000 0.451 126 K N 1.053 121.493 120.400 0.068 0.000 2.385 126 K HA 0.576 4.889 4.320 -0.012 0.000 0.248 126 K C -3.027 173.529 176.600 -0.074 0.000 0.955 126 K CA -2.102 54.152 56.287 -0.055 0.000 0.816 126 K CB 2.110 34.458 32.500 -0.253 0.000 1.250 126 K HN -0.002 nan 8.250 nan 0.000 0.434 127 P HA 0.213 nan 4.420 nan 0.000 0.272 127 P C -0.549 176.565 177.300 -0.310 0.000 1.230 127 P CA -0.125 62.900 63.100 -0.125 0.000 0.788 127 P CB 0.528 32.267 31.700 0.065 0.000 0.949 128 I N 2.320 122.698 120.570 -0.319 0.000 2.406 128 I HA 0.387 4.550 4.170 -0.012 0.000 0.290 128 I C -0.059 175.964 176.117 -0.157 0.000 0.999 128 I CA -0.598 60.403 61.300 -0.498 0.000 1.124 128 I CB 1.183 38.782 38.000 -0.669 0.000 1.289 128 I HN 0.098 nan 8.210 nan 0.000 0.441 129 I N 7.090 127.678 120.570 0.029 0.000 2.362 129 I HA 0.425 4.587 4.170 -0.012 0.000 0.289 129 I C -0.293 175.957 176.117 0.221 0.000 0.994 129 I CA -0.519 60.878 61.300 0.162 0.000 1.158 129 I CB 1.802 39.953 38.000 0.253 0.000 1.315 129 I HN 0.380 nan 8.210 nan 0.000 0.451 130 I N 4.811 125.463 120.570 0.136 0.000 2.385 130 I HA 0.415 4.577 4.170 -0.012 0.000 0.294 130 I C 0.648 176.783 176.117 0.029 0.000 0.988 130 I CA -0.229 61.100 61.300 0.050 0.000 1.265 130 I CB 1.657 39.552 38.000 -0.176 0.000 1.388 130 I HN 0.631 nan 8.210 nan 0.000 0.480 131 G N 5.655 114.445 108.800 -0.017 0.000 2.522 131 G HA2 0.429 4.382 3.960 -0.012 0.000 0.318 131 G HA3 0.429 4.382 3.960 -0.012 0.000 0.318 131 G C -0.652 174.137 174.900 -0.185 0.000 1.192 131 G CA -0.575 44.336 45.100 -0.316 0.000 0.988 131 G HN 0.602 nan 8.290 nan 0.000 0.480 132 R N 2.318 122.612 120.500 -0.344 0.000 2.229 132 R HA 0.221 4.554 4.340 -0.012 0.000 0.328 132 R C -0.346 175.713 176.300 -0.401 0.000 1.009 132 R CA -0.701 55.210 56.100 -0.316 0.000 0.864 132 R CB 0.393 30.506 30.300 -0.312 0.000 1.085 132 R HN 0.707 nan 8.270 nan 0.000 0.453 133 H N 3.266 121.866 119.070 -0.782 0.000 3.107 133 H HA -0.001 4.547 4.556 -0.013 0.000 0.301 133 H C 0.310 175.369 175.328 -0.448 0.000 0.981 133 H CA 0.429 55.904 56.048 -0.954 0.000 1.443 133 H CB 1.105 30.095 29.762 -1.286 0.000 1.479 133 H HN 0.812 nan 8.280 nan 0.000 0.564 134 A N 5.500 128.111 122.820 -0.347 0.000 2.275 134 A HA 0.008 4.320 4.320 -0.012 0.000 0.212 134 A C -0.234 177.170 177.584 -0.301 0.000 1.201 134 A CA 0.025 51.879 52.037 -0.304 0.000 0.843 134 A CB 0.010 18.911 19.000 -0.164 0.000 0.873 134 A HN 0.694 nan 8.150 nan 0.000 0.492 135 Y N -0.860 119.030 120.300 -0.684 0.000 2.462 135 Y HA 0.491 5.033 4.550 -0.012 0.000 0.346 135 Y C 0.647 176.267 175.900 -0.467 0.000 0.976 135 Y CA 0.139 57.945 58.100 -0.490 0.000 1.044 135 Y CB 1.236 39.492 38.460 -0.341 0.000 1.230 135 Y HN 0.718 nan 8.280 nan 0.000 0.455 136 G N 3.816 112.082 108.800 -0.891 0.000 2.527 136 G HA2 -0.135 3.817 3.960 -0.012 0.000 0.227 136 G HA3 -0.135 3.817 3.960 -0.012 0.000 0.227 136 G C -0.352 174.362 174.900 -0.310 0.000 1.291 136 G CA -0.099 44.551 45.100 -0.749 0.000 0.904 136 G HN 0.995 nan 8.290 nan 0.000 0.577 137 D N -1.842 118.444 120.400 -0.191 0.000 3.287 137 D HA -0.231 4.401 4.640 -0.012 0.000 0.177 137 D C 1.866 178.088 176.300 -0.130 0.000 1.205 137 D CA 2.065 56.040 54.000 -0.043 0.000 1.054 137 D CB -1.115 39.721 40.800 0.060 0.000 0.550 137 D HN 0.842 nan 8.370 nan 0.000 0.595 138 Q N -0.960 118.743 119.800 -0.161 0.000 2.248 138 Q HA -0.142 4.190 4.340 -0.012 0.000 0.208 138 Q C 1.789 177.552 176.000 -0.395 0.000 0.984 138 Q CA 1.728 57.331 55.803 -0.334 0.000 0.875 138 Q CB -0.317 28.118 28.738 -0.504 0.000 0.910 138 Q HN 0.570 nan 8.270 nan 0.000 0.433 139 Y N -1.058 119.156 120.300 -0.144 0.000 2.471 139 Y HA 0.206 4.748 4.550 -0.013 0.000 0.286 139 Y C 0.802 176.598 175.900 -0.174 0.000 1.188 139 Y CA 0.079 58.094 58.100 -0.141 0.000 1.286 139 Y CB 0.450 38.819 38.460 -0.152 0.000 1.072 139 Y HN -0.123 nan 8.280 nan 0.000 0.517 140 R N 0.500 120.932 120.500 -0.113 0.000 2.583 140 R HA 0.500 4.833 4.340 -0.012 0.000 0.329 140 R C -0.658 175.618 176.300 -0.040 0.000 1.166 140 R CA -0.154 55.888 56.100 -0.097 0.000 1.264 140 R CB 0.011 30.194 30.300 -0.196 0.000 1.324 140 R HN 0.146 nan 8.270 nan 0.000 0.684 141 A N -0.062 122.731 122.820 -0.045 0.000 2.252 141 A HA 0.632 4.945 4.320 -0.012 0.000 0.305 141 A C -0.305 177.308 177.584 0.048 0.000 1.097 141 A CA -0.209 51.823 52.037 -0.008 0.000 0.849 141 A CB 1.063 20.014 19.000 -0.082 0.000 1.142 141 A HN 0.230 nan 8.150 nan 0.000 0.499 142 T N 2.087 116.691 114.554 0.084 0.000 2.892 142 T HA 0.495 4.837 4.350 -0.012 0.000 0.311 142 T C -1.380 173.410 174.700 0.149 0.000 1.033 142 T CA -0.591 61.586 62.100 0.127 0.000 0.991 142 T CB 0.488 69.455 68.868 0.165 0.000 0.981 142 T HN 0.750 nan 8.240 nan 0.000 0.457 143 D N 2.322 122.790 120.400 0.113 0.000 2.457 143 D HA 0.713 5.346 4.640 -0.012 0.000 0.240 143 D C -0.547 175.831 176.300 0.130 0.000 1.041 143 D CA -0.828 53.180 54.000 0.013 0.000 0.861 143 D CB 1.665 42.413 40.800 -0.087 0.000 1.394 143 D HN 0.433 nan 8.370 nan 0.000 0.473 144 F N -1.734 118.198 119.950 -0.030 0.000 2.686 144 F HA 0.582 5.102 4.527 -0.012 0.000 0.311 144 F C -1.358 174.410 175.800 -0.053 0.000 1.128 144 F CA -1.442 56.534 58.000 -0.039 0.000 0.946 144 F CB 0.843 39.821 39.000 -0.037 0.000 1.336 144 F HN 0.128 nan 8.300 nan 0.000 0.457 145 V N 2.203 122.180 119.914 0.105 0.000 2.583 145 V HA 0.380 4.493 4.120 -0.012 0.000 0.287 145 V C -0.186 175.945 176.094 0.061 0.000 1.051 145 V CA -0.740 61.560 62.300 0.001 0.000 1.010 145 V CB 1.315 33.140 31.823 0.004 0.000 0.988 145 V HN 0.659 nan 8.190 nan 0.000 0.478 146 V N 8.247 128.091 119.914 -0.116 0.000 2.334 146 V HA 0.234 4.347 4.120 -0.012 0.000 0.267 146 V C -1.189 174.799 176.094 -0.178 0.000 1.040 146 V CA -0.918 61.257 62.300 -0.209 0.000 0.866 146 V CB 1.420 32.817 31.823 -0.709 0.000 1.019 146 V HN 0.853 nan 8.190 nan 0.000 0.468 147 P HA 0.205 nan 4.420 nan 0.000 0.240 147 P C 0.603 177.874 177.300 -0.048 0.000 1.190 147 P CA 0.785 63.854 63.100 -0.053 0.000 0.781 147 P CB 0.778 32.462 31.700 -0.026 0.000 0.931 148 G N -0.709 108.049 108.800 -0.069 0.000 2.488 148 G HA2 0.408 4.360 3.960 -0.012 0.000 0.301 148 G HA3 0.408 4.360 3.960 -0.012 0.000 0.301 148 G C -3.379 171.513 174.900 -0.013 0.000 1.339 148 G CA -0.986 44.100 45.100 -0.023 0.000 0.803 148 G HN -0.321 nan 8.290 nan 0.000 0.482 149 P HA 0.450 nan 4.420 nan 0.000 0.264 149 P C 0.493 177.837 177.300 0.074 0.000 1.183 149 P CA 1.253 64.413 63.100 0.101 0.000 0.763 149 P CB 1.095 32.843 31.700 0.080 0.000 0.807 150 G N 1.307 110.183 108.800 0.127 0.000 2.320 150 G HA2 0.445 4.398 3.960 -0.012 0.000 0.296 150 G HA3 0.445 4.398 3.960 -0.012 0.000 0.296 150 G C -1.888 173.112 174.900 0.167 0.000 1.306 150 G CA -0.937 44.222 45.100 0.097 0.000 0.836 150 G HN 0.586 nan 8.290 nan 0.000 0.517 151 K N -0.776 119.702 120.400 0.131 0.000 2.221 151 K HA 0.790 5.102 4.320 -0.012 0.000 0.258 151 K C -1.046 175.668 176.600 0.190 0.000 0.944 151 K CA -0.881 55.501 56.287 0.159 0.000 0.823 151 K CB 2.687 35.240 32.500 0.089 0.000 1.113 151 K HN 0.324 nan 8.250 nan 0.000 0.431 152 V N 3.049 123.127 119.914 0.273 0.000 2.370 152 V HA 0.276 4.389 4.120 -0.012 0.000 0.283 152 V C -0.529 175.702 176.094 0.228 0.000 1.023 152 V CA -0.577 61.890 62.300 0.278 0.000 0.857 152 V CB 1.068 33.120 31.823 0.381 0.000 0.985 152 V HN 0.865 nan 8.190 nan 0.000 0.443 153 E N 3.791 124.106 120.200 0.192 0.000 2.299 153 E HA 0.642 4.985 4.350 -0.012 0.000 0.265 153 E C -1.085 175.631 176.600 0.192 0.000 0.911 153 E CA -0.839 55.668 56.400 0.178 0.000 0.789 153 E CB 3.375 33.156 29.700 0.134 0.000 1.246 153 E HN 0.580 nan 8.360 nan 0.000 0.427 154 I N 1.123 121.827 120.570 0.223 0.000 2.466 154 I HA 0.335 4.498 4.170 -0.012 0.000 0.289 154 I C -1.274 175.026 176.117 0.306 0.000 1.026 154 I CA -0.165 61.277 61.300 0.236 0.000 1.078 154 I CB 1.608 39.730 38.000 0.204 0.000 1.249 154 I HN 0.423 nan 8.210 nan 0.000 0.429 155 T N 6.524 121.225 114.554 0.245 0.000 2.807 155 T HA 0.344 4.686 4.350 -0.012 0.000 0.279 155 T C -1.253 173.621 174.700 0.289 0.000 0.993 155 T CA -0.239 61.998 62.100 0.229 0.000 0.970 155 T CB 1.017 69.959 68.868 0.124 0.000 0.950 155 T HN 0.388 nan 8.240 nan 0.000 0.441 156 Y N 2.145 122.541 120.300 0.160 0.000 2.387 156 Y HA 0.584 5.127 4.550 -0.012 0.000 0.336 156 Y C -0.408 175.533 175.900 0.067 0.000 1.067 156 Y CA -0.930 57.241 58.100 0.120 0.000 1.114 156 Y CB 1.433 39.989 38.460 0.160 0.000 1.208 156 Y HN 0.583 nan 8.280 nan 0.000 0.458 157 T N 8.282 122.526 114.554 -0.517 0.000 3.008 157 T HA 0.330 4.673 4.350 -0.012 0.000 0.328 157 T C -2.776 171.518 174.700 -0.676 0.000 1.020 157 T CA -1.173 60.645 62.100 -0.470 0.000 1.043 157 T CB 1.031 69.792 68.868 -0.179 0.000 1.010 157 T HN 0.407 nan 8.240 nan 0.000 0.466 158 P HA 0.180 nan 4.420 nan 0.000 0.269 158 P C 1.103 178.288 177.300 -0.192 0.000 1.209 158 P CA -0.497 62.324 63.100 -0.464 0.000 0.776 158 P CB 0.938 32.484 31.700 -0.256 0.000 0.876 159 K N 1.941 122.298 120.400 -0.072 0.000 2.063 159 K HA -0.181 4.132 4.320 -0.012 0.000 0.208 159 K C 0.764 177.344 176.600 -0.034 0.000 1.048 159 K CA 1.864 58.131 56.287 -0.032 0.000 0.928 159 K CB -0.383 32.121 32.500 0.006 0.000 0.713 159 K HN 0.596 nan 8.250 nan 0.000 0.442 160 D N -0.773 119.612 120.400 -0.026 0.000 2.396 160 D HA 0.012 4.644 4.640 -0.012 0.000 0.255 160 D C 0.994 177.275 176.300 -0.031 0.000 1.224 160 D CA 0.813 54.803 54.000 -0.018 0.000 0.894 160 D CB -0.392 40.408 40.800 0.001 0.000 0.939 160 D HN 0.423 nan 8.370 nan 0.000 0.506 161 G N 0.075 108.845 108.800 -0.049 0.000 2.322 161 G HA2 -0.410 3.543 3.960 -0.012 0.000 0.264 161 G HA3 -0.410 3.543 3.960 -0.012 0.000 0.264 161 G C 0.846 175.714 174.900 -0.052 0.000 0.992 161 G CA 1.395 46.465 45.100 -0.049 0.000 0.624 161 G HN 0.865 nan 8.290 nan 0.000 0.543 162 T N -0.719 113.806 114.554 -0.048 0.000 2.718 162 T HA 0.342 4.685 4.350 -0.012 0.000 0.377 162 T C 0.925 175.589 174.700 -0.059 0.000 1.072 162 T CA 0.755 62.832 62.100 -0.039 0.000 1.065 162 T CB 0.027 68.886 68.868 -0.015 0.000 1.194 162 T HN 1.201 nan 8.240 nan 0.000 0.517 163 Q N 0.522 120.299 119.800 -0.038 0.000 2.239 163 Q HA 0.104 4.437 4.340 -0.012 0.000 0.286 163 Q C -0.084 175.875 176.000 -0.069 0.000 1.102 163 Q CA -0.251 55.529 55.803 -0.038 0.000 0.936 163 Q CB 0.138 28.870 28.738 -0.010 0.000 1.127 163 Q HN 0.640 nan 8.270 nan 0.000 0.380 164 K N 3.189 123.541 120.400 -0.079 0.000 2.276 164 K HA 0.287 4.599 4.320 -0.012 0.000 0.283 164 K C -1.215 175.350 176.600 -0.058 0.000 1.044 164 K CA -0.541 55.689 56.287 -0.095 0.000 0.944 164 K CB 0.934 33.384 32.500 -0.084 0.000 1.012 164 K HN 0.571 nan 8.250 nan 0.000 0.472 165 V N 3.442 123.340 119.914 -0.027 0.000 2.459 165 V HA 0.282 4.395 4.120 -0.012 0.000 0.295 165 V C -0.376 175.666 176.094 -0.087 0.000 1.029 165 V CA -0.797 61.449 62.300 -0.091 0.000 0.874 165 V CB 1.724 33.485 31.823 -0.103 0.000 0.985 165 V HN 0.839 nan 8.190 nan 0.000 0.438 166 T N 4.722 119.171 114.554 -0.175 0.000 2.791 166 T HA 0.611 4.954 4.350 -0.012 0.000 0.288 166 T C -0.953 173.653 174.700 -0.157 0.000 0.999 166 T CA -0.191 61.868 62.100 -0.069 0.000 0.952 166 T CB 0.426 69.287 68.868 -0.013 0.000 0.938 166 T HN 0.432 nan 8.240 nan 0.000 0.444 167 Y N 1.916 122.266 120.300 0.083 0.000 2.361 167 Y HA 0.582 5.125 4.550 -0.012 0.000 0.332 167 Y C 0.417 176.364 175.900 0.078 0.000 1.101 167 Y CA -1.510 56.636 58.100 0.078 0.000 1.137 167 Y CB 1.078 39.590 38.460 0.086 0.000 1.207 167 Y HN 0.447 nan 8.280 nan 0.000 0.463 168 M N 2.818 122.551 119.600 0.221 0.000 2.184 168 M HA 0.179 4.651 4.480 -0.012 0.000 0.351 168 M C -0.307 176.095 176.300 0.170 0.000 1.395 168 M CA 0.074 55.469 55.300 0.158 0.000 1.117 168 M CB 0.405 33.064 32.600 0.099 0.000 1.708 168 M HN 0.657 nan 8.290 nan 0.000 0.468 169 V N 3.430 123.449 119.914 0.176 0.000 2.326 169 V HA 0.088 4.200 4.120 -0.012 0.000 0.238 169 V C 0.247 176.459 176.094 0.197 0.000 1.038 169 V CA 0.949 63.351 62.300 0.170 0.000 1.032 169 V CB -0.594 31.343 31.823 0.191 0.000 0.675 169 V HN 0.885 nan 8.190 nan 0.000 0.467 170 H N -0.709 118.411 119.070 0.084 0.000 3.129 170 H HA 0.395 4.944 4.556 -0.012 0.000 0.342 170 H C -1.707 173.654 175.328 0.056 0.000 1.092 170 H CA -0.925 55.103 56.048 -0.032 0.000 1.310 170 H CB 1.255 30.851 29.762 -0.277 0.000 1.932 170 H HN 0.159 nan 8.280 nan 0.000 0.507 171 D N 4.088 124.155 120.400 -0.554 0.000 2.339 171 D HA 0.121 4.754 4.640 -0.012 0.000 0.241 171 D C -0.666 175.271 176.300 -0.605 0.000 1.183 171 D CA -0.216 53.575 54.000 -0.350 0.000 0.859 171 D CB -0.033 40.631 40.800 -0.225 0.000 1.067 171 D HN 0.268 nan 8.370 nan 0.000 0.484 172 F N 3.814 123.643 119.950 -0.202 0.000 2.464 172 F HA 0.103 4.622 4.527 -0.013 0.000 0.353 172 F C 1.866 177.659 175.800 -0.013 0.000 1.191 172 F CA -0.425 57.573 58.000 -0.003 0.000 1.147 172 F CB 0.823 39.891 39.000 0.112 0.000 1.294 172 F HN 0.389 nan 8.300 nan 0.000 0.583 173 E N 1.774 122.023 120.200 0.081 0.000 2.170 173 E HA -0.044 4.299 4.350 -0.012 0.000 0.191 173 E C -0.344 176.307 176.600 0.084 0.000 0.981 173 E CA 0.842 57.275 56.400 0.054 0.000 0.830 173 E CB 0.068 29.770 29.700 0.004 0.000 0.775 173 E HN 0.571 nan 8.360 nan 0.000 0.470 174 E N 0.009 120.279 120.200 0.117 0.000 2.290 174 E HA 0.490 4.832 4.350 -0.012 0.000 0.274 174 E C -0.485 176.200 176.600 0.142 0.000 0.889 174 E CA -0.273 56.189 56.400 0.103 0.000 0.760 174 E CB 2.101 31.842 29.700 0.067 0.000 1.206 174 E HN 0.300 nan 8.360 nan 0.000 0.419 175 G N 1.552 110.422 108.800 0.116 0.000 2.916 175 G HA2 -0.142 3.810 3.960 -0.012 0.000 0.533 175 G HA3 -0.142 3.810 3.960 -0.012 0.000 0.533 175 G C 0.352 175.348 174.900 0.161 0.000 1.516 175 G CA -0.485 44.682 45.100 0.110 0.000 0.944 175 G HN 0.721 nan 8.290 nan 0.000 0.555 176 G N -0.931 107.916 108.800 0.078 0.000 2.582 176 G HA2 1.010 4.963 3.960 -0.012 0.000 0.232 176 G HA3 1.010 4.963 3.960 -0.012 0.000 0.232 176 G C 0.810 175.751 174.900 0.069 0.000 1.458 176 G CA 0.799 45.883 45.100 -0.026 0.000 1.062 176 G HN 2.358 nan 8.290 nan 0.000 0.566 177 G N -2.509 106.240 108.800 -0.083 0.000 2.498 177 G HA2 0.558 4.510 3.960 -0.012 0.000 0.181 177 G HA3 0.558 4.510 3.960 -0.012 0.000 0.181 177 G C -1.243 173.606 174.900 -0.084 0.000 1.169 177 G CA 0.570 45.707 45.100 0.061 0.000 0.992 177 G HN 1.844 nan 8.290 nan 0.000 0.490 178 V N -2.811 117.080 119.914 -0.038 0.000 2.971 178 V HA 1.004 5.117 4.120 -0.012 0.000 0.309 178 V C -0.146 175.823 176.094 -0.208 0.000 1.130 178 V CA -0.096 62.095 62.300 -0.182 0.000 0.964 178 V CB 1.051 32.784 31.823 -0.149 0.000 1.029 178 V HN 2.509 nan 8.190 nan 0.000 0.427 179 A N 4.854 127.351 122.820 -0.539 0.000 2.566 179 A HA 1.068 5.380 4.320 -0.012 0.000 0.292 179 A C -0.725 176.482 177.584 -0.630 0.000 1.112 179 A CA -0.344 51.391 52.037 -0.502 0.000 0.707 179 A CB 2.360 21.095 19.000 -0.441 0.000 1.302 179 A HN 2.279 nan 8.150 nan 0.000 0.409 180 M N 0.166 119.586 119.600 -0.299 0.000 2.534 180 M HA 0.748 5.220 4.480 -0.012 0.000 0.280 180 M C -0.525 175.772 176.300 -0.004 0.000 1.217 180 M CA -0.336 54.876 55.300 -0.147 0.000 0.893 180 M CB 1.837 34.352 32.600 -0.142 0.000 1.730 180 M HN 1.182 nan 8.290 nan 0.000 0.483 181 G N 2.734 111.584 108.800 0.084 0.000 2.448 181 G HA2 0.818 4.770 3.960 -0.012 0.000 0.324 181 G HA3 0.818 4.770 3.960 -0.012 0.000 0.324 181 G C -1.052 173.915 174.900 0.113 0.000 1.203 181 G CA -0.958 44.208 45.100 0.110 0.000 0.954 181 G HN 1.092 nan 8.290 nan 0.000 0.480 182 M N 0.856 120.534 119.600 0.130 0.000 2.664 182 M HA 0.864 5.337 4.480 -0.012 0.000 0.279 182 M C -1.626 174.885 176.300 0.352 0.000 1.275 182 M CA -1.146 54.248 55.300 0.157 0.000 0.829 182 M CB 2.584 35.181 32.600 -0.006 0.000 1.727 182 M HN 0.759 nan 8.290 nan 0.000 0.459 183 Y N -1.678 118.764 120.300 0.237 0.000 2.655 183 Y HA 0.776 5.319 4.550 -0.012 0.000 0.336 183 Y C -1.904 174.152 175.900 0.261 0.000 1.154 183 Y CA -0.917 57.338 58.100 0.258 0.000 1.055 183 Y CB 1.473 40.019 38.460 0.144 0.000 1.295 183 Y HN 0.895 nan 8.280 nan 0.000 0.465 184 N N 0.196 119.033 118.700 0.228 0.000 2.774 184 N HA 0.362 5.095 4.740 -0.012 0.000 0.264 184 N C -1.934 173.784 175.510 0.348 0.000 1.415 184 N CA -0.652 52.556 53.050 0.263 0.000 0.815 184 N CB 2.856 41.520 38.487 0.296 0.000 1.514 184 N HN 0.862 nan 8.380 nan 0.000 0.523 185 Q N 0.350 120.341 119.800 0.320 0.000 2.309 185 Q HA 0.290 4.623 4.340 -0.012 0.000 0.264 185 Q C -0.101 175.897 176.000 -0.003 0.000 1.008 185 Q CA -0.722 55.166 55.803 0.142 0.000 0.853 185 Q CB 1.734 30.534 28.738 0.102 0.000 1.314 185 Q HN 0.479 nan 8.270 nan 0.000 0.448 186 D N 1.479 121.855 120.400 -0.040 0.000 2.104 186 D HA -0.197 4.435 4.640 -0.012 0.000 0.194 186 D C 1.467 177.725 176.300 -0.069 0.000 0.994 186 D CA 1.417 55.369 54.000 -0.079 0.000 0.830 186 D CB 0.286 41.054 40.800 -0.055 0.000 0.959 186 D HN 0.293 nan 8.370 nan 0.000 0.452 187 K N 0.963 121.334 120.400 -0.048 0.000 2.009 187 K HA -0.098 4.215 4.320 -0.012 0.000 0.210 187 K C 2.108 178.680 176.600 -0.046 0.000 1.049 187 K CA 1.464 57.725 56.287 -0.043 0.000 0.929 187 K CB -0.920 31.553 32.500 -0.045 0.000 0.714 187 K HN -0.041 nan 8.250 nan 0.000 0.440 188 S N -0.147 115.506 115.700 -0.078 0.000 2.359 188 S HA -0.083 4.380 4.470 -0.012 0.000 0.224 188 S C 1.929 176.556 174.600 0.045 0.000 1.035 188 S CA 1.518 59.706 58.200 -0.020 0.000 1.018 188 S CB -0.383 62.745 63.200 -0.120 0.000 0.876 188 S HN 0.385 nan 8.310 nan 0.000 0.448 189 I N 1.149 121.680 120.570 -0.064 0.000 2.335 189 I HA -0.194 3.969 4.170 -0.012 0.000 0.251 189 I C 2.497 178.525 176.117 -0.147 0.000 1.129 189 I CA 1.433 62.620 61.300 -0.189 0.000 1.402 189 I CB -0.426 37.329 38.000 -0.409 0.000 1.069 189 I HN 0.375 nan 8.210 nan 0.000 0.424 190 E N 0.832 120.970 120.200 -0.104 0.000 2.047 190 E HA -0.209 4.134 4.350 -0.012 0.000 0.191 190 E C 1.800 178.408 176.600 0.012 0.000 0.987 190 E CA 1.356 57.703 56.400 -0.089 0.000 0.799 190 E CB -0.044 29.662 29.700 0.011 0.000 0.752 190 E HN 0.430 nan 8.360 nan 0.000 0.449 191 D N 0.388 120.843 120.400 0.091 0.000 2.123 191 D HA -0.187 4.446 4.640 -0.012 0.000 0.196 191 D C 1.691 178.087 176.300 0.161 0.000 0.992 191 D CA 0.798 54.892 54.000 0.157 0.000 0.833 191 D CB -0.359 40.511 40.800 0.117 0.000 0.954 191 D HN 0.092 nan 8.370 nan 0.000 0.455 192 F N 2.014 121.905 119.950 -0.098 0.000 2.069 192 F HA -0.168 4.351 4.527 -0.013 0.000 0.298 192 F C 2.228 177.902 175.800 -0.211 0.000 1.113 192 F CA 1.435 59.358 58.000 -0.129 0.000 1.214 192 F CB -0.916 37.869 39.000 -0.360 0.000 0.978 192 F HN -0.043 nan 8.300 nan 0.000 0.474 193 A N -0.127 122.235 122.820 -0.764 0.000 1.873 193 A HA -0.300 4.013 4.320 -0.012 0.000 0.218 193 A C 2.077 179.229 177.584 -0.720 0.000 1.193 193 A CA 2.271 53.398 52.037 -1.516 0.000 0.629 193 A CB -1.612 16.510 19.000 -1.462 0.000 0.826 193 A HN 0.672 nan 8.150 nan 0.000 0.447 194 H N 0.253 119.214 119.070 -0.182 0.000 2.353 194 H HA -0.097 4.451 4.556 -0.012 0.000 0.300 194 H C 2.702 178.045 175.328 0.025 0.000 1.090 194 H CA 2.038 58.113 56.048 0.045 0.000 1.327 194 H CB -0.028 29.808 29.762 0.123 0.000 1.383 194 H HN 0.676 nan 8.280 nan 0.000 0.508 195 S N -0.261 115.549 115.700 0.184 0.000 2.399 195 S HA -0.163 4.300 4.470 -0.012 0.000 0.231 195 S C 2.165 176.924 174.600 0.265 0.000 1.022 195 S CA 1.221 59.585 58.200 0.274 0.000 0.983 195 S CB -0.191 63.262 63.200 0.422 0.000 0.803 195 S HN 0.269 nan 8.310 nan 0.000 0.480 196 S N 1.865 117.605 115.700 0.068 0.000 2.345 196 S HA 0.112 4.575 4.470 -0.012 0.000 0.219 196 S C 1.511 176.069 174.600 -0.071 0.000 1.031 196 S CA 1.052 59.264 58.200 0.020 0.000 0.984 196 S CB -0.664 62.434 63.200 -0.171 0.000 0.874 196 S HN 0.497 nan 8.310 nan 0.000 0.451 197 F N 2.277 122.143 119.950 -0.139 0.000 2.069 197 F HA -0.148 4.372 4.527 -0.012 0.000 0.298 197 F C 2.742 178.439 175.800 -0.172 0.000 1.113 197 F CA 1.123 58.990 58.000 -0.221 0.000 1.214 197 F CB -1.146 37.291 39.000 -0.937 0.000 0.978 197 F HN 0.190 nan 8.300 nan 0.000 0.474 198 Q N -0.706 119.094 119.800 -0.000 0.000 2.045 198 Q HA -0.309 4.024 4.340 -0.012 0.000 0.206 198 Q C 2.263 178.264 176.000 0.002 0.000 0.991 198 Q CA 2.263 58.099 55.803 0.054 0.000 0.851 198 Q CB -0.478 28.321 28.738 0.102 0.000 0.911 198 Q HN 0.367 nan 8.270 nan 0.000 0.418 199 M N 0.570 120.161 119.600 -0.015 0.000 2.080 199 M HA -0.146 4.327 4.480 -0.012 0.000 0.260 199 M C 1.993 178.241 176.300 -0.087 0.000 1.068 199 M CA 1.997 57.224 55.300 -0.121 0.000 1.109 199 M CB -0.540 31.962 32.600 -0.163 0.000 1.342 199 M HN 0.187 nan 8.290 nan 0.000 0.405 200 A N -0.050 122.787 122.820 0.028 0.000 1.908 200 A HA -0.165 4.148 4.320 -0.012 0.000 0.218 200 A C 2.231 179.743 177.584 -0.120 0.000 1.181 200 A CA 2.045 54.106 52.037 0.040 0.000 0.627 200 A CB -1.167 17.959 19.000 0.210 0.000 0.818 200 A HN 0.598 nan 8.150 nan 0.000 0.445 201 L N -0.091 121.052 121.223 -0.134 0.000 2.044 201 L HA -0.154 4.178 4.340 -0.012 0.000 0.205 201 L C 3.075 179.858 176.870 -0.144 0.000 1.075 201 L CA 1.569 56.306 54.840 -0.170 0.000 0.747 201 L CB -0.407 41.614 42.059 -0.062 0.000 0.903 201 L HN 0.622 nan 8.230 nan 0.000 0.435 202 S N -0.594 115.026 115.700 -0.134 0.000 2.399 202 S HA -0.159 4.303 4.470 -0.012 0.000 0.231 202 S C 1.998 176.455 174.600 -0.238 0.000 1.022 202 S CA 0.853 58.961 58.200 -0.154 0.000 0.983 202 S CB -0.115 62.999 63.200 -0.143 0.000 0.803 202 S HN 0.267 nan 8.310 nan 0.000 0.480 203 K N 0.564 120.754 120.400 -0.351 0.000 2.211 203 K HA 0.204 4.516 4.320 -0.012 0.000 0.201 203 K C 1.535 177.798 176.600 -0.561 0.000 1.052 203 K CA 0.807 56.720 56.287 -0.623 0.000 0.973 203 K CB -0.652 31.232 32.500 -1.027 0.000 0.766 203 K HN 0.638 nan 8.250 nan 0.000 0.466 204 G N 1.224 109.842 108.800 -0.304 0.000 2.142 204 G HA2 -0.153 3.800 3.960 -0.012 0.000 0.225 204 G HA3 -0.153 3.800 3.960 -0.012 0.000 0.225 204 G C -0.597 174.393 174.900 0.151 0.000 1.015 204 G CA -0.128 44.913 45.100 -0.098 0.000 0.716 204 G HN 0.030 nan 8.290 nan 0.000 0.508 205 W N -0.088 121.200 121.300 -0.020 0.000 2.719 205 W HA 0.624 5.278 4.660 -0.012 0.000 0.352 205 W C -1.881 174.663 176.519 0.042 0.000 1.085 205 W CA -3.038 54.332 57.345 0.042 0.000 1.187 205 W CB 0.377 29.894 29.460 0.095 0.000 1.417 205 W HN -0.017 nan 8.180 nan 0.000 0.557 206 P HA 0.170 nan 4.420 nan 0.000 0.271 206 P C -0.905 176.504 177.300 0.183 0.000 1.244 206 P CA -0.141 63.063 63.100 0.173 0.000 0.793 206 P CB 1.008 32.699 31.700 -0.015 0.000 0.984 207 L N 1.630 122.886 121.223 0.055 0.000 2.409 207 L HA 0.512 4.845 4.340 -0.012 0.000 0.272 207 L C -1.610 175.130 176.870 -0.216 0.000 0.980 207 L CA -0.789 54.131 54.840 0.134 0.000 0.826 207 L CB 1.115 43.392 42.059 0.364 0.000 1.268 207 L HN 0.215 nan 8.230 nan 0.000 0.407 208 Y N 4.757 125.137 120.300 0.132 0.000 2.446 208 Y HA 0.672 5.215 4.550 -0.011 0.000 0.345 208 Y C -0.583 175.328 175.900 0.018 0.000 0.984 208 Y CA -0.985 57.065 58.100 -0.083 0.000 1.058 208 Y CB 1.969 40.249 38.460 -0.299 0.000 1.220 208 Y HN 0.624 nan 8.280 nan 0.000 0.455 209 L N 2.994 124.241 121.223 0.040 0.000 2.325 209 L HA 0.761 5.093 4.340 -0.012 0.000 0.278 209 L C -0.368 176.409 176.870 -0.154 0.000 1.023 209 L CA -0.218 54.566 54.840 -0.092 0.000 0.811 209 L CB 1.426 43.247 42.059 -0.398 0.000 1.249 209 L HN 0.676 nan 8.230 nan 0.000 0.431 210 S N 2.083 117.780 115.700 -0.006 0.000 2.503 210 S HA 0.947 5.410 4.470 -0.012 0.000 0.301 210 S C -0.279 174.280 174.600 -0.069 0.000 1.087 210 S CA -0.043 58.113 58.200 -0.072 0.000 1.042 210 S CB 1.525 64.851 63.200 0.210 0.000 1.043 210 S HN 0.959 nan 8.310 nan 0.000 0.489 211 T N -1.315 113.179 114.554 -0.100 0.000 2.787 211 T HA 0.645 4.987 4.350 -0.012 0.000 0.297 211 T C -1.008 173.728 174.700 0.060 0.000 1.221 211 T CA -0.891 61.230 62.100 0.035 0.000 1.006 211 T CB 1.607 70.603 68.868 0.213 0.000 1.328 211 T HN 0.501 nan 8.240 nan 0.000 0.509 212 K N 1.128 121.567 120.400 0.065 0.000 3.082 212 K HA 0.335 4.647 4.320 -0.012 0.000 0.203 212 K C 1.299 177.949 176.600 0.084 0.000 1.177 212 K CA -0.293 56.029 56.287 0.059 0.000 1.041 212 K CB -0.877 31.633 32.500 0.016 0.000 1.312 212 K HN 0.666 nan 8.250 nan 0.000 0.526 213 N N -0.918 117.867 118.700 0.141 0.000 2.381 213 N HA -0.198 4.534 4.740 -0.012 0.000 0.182 213 N C 0.982 176.538 175.510 0.077 0.000 1.025 213 N CA 1.454 54.576 53.050 0.121 0.000 0.888 213 N CB -0.110 38.444 38.487 0.112 0.000 0.965 213 N HN 0.331 nan 8.380 nan 0.000 0.438 214 T N -0.767 113.828 114.554 0.068 0.000 2.881 214 T HA -0.032 4.311 4.350 -0.012 0.000 0.270 214 T C 1.819 176.539 174.700 0.033 0.000 1.068 214 T CA 0.720 62.846 62.100 0.044 0.000 1.131 214 T CB -0.081 68.809 68.868 0.036 0.000 0.871 214 T HN 0.189 nan 8.240 nan 0.000 0.479 215 I N -0.046 120.542 120.570 0.030 0.000 3.445 215 I HA 0.350 4.513 4.170 -0.012 0.000 0.288 215 I C 1.052 177.179 176.117 0.017 0.000 1.198 215 I CA 0.337 61.644 61.300 0.013 0.000 1.417 215 I CB -0.310 37.687 38.000 -0.005 0.000 1.205 215 I HN 0.263 nan 8.210 nan 0.000 0.448 216 L N 2.078 123.322 121.223 0.035 0.000 2.589 216 L HA 0.263 4.595 4.340 -0.012 0.000 0.244 216 L C 1.323 178.261 176.870 0.114 0.000 1.159 216 L CA -0.163 54.715 54.840 0.063 0.000 1.074 216 L CB 0.408 42.497 42.059 0.050 0.000 1.391 216 L HN 0.069 nan 8.230 nan 0.000 0.423 217 K N -0.022 120.429 120.400 0.085 0.000 2.057 217 K HA -0.101 4.212 4.320 -0.012 0.000 0.206 217 K C 1.608 178.267 176.600 0.099 0.000 1.050 217 K CA 0.958 57.293 56.287 0.080 0.000 0.935 217 K CB 0.156 32.689 32.500 0.056 0.000 0.715 217 K HN 0.312 nan 8.250 nan 0.000 0.439 218 K N 0.628 121.092 120.400 0.106 0.000 1.980 218 K HA -0.129 4.183 4.320 -0.012 0.000 0.208 218 K C 2.221 178.920 176.600 0.164 0.000 1.043 218 K CA 1.399 57.750 56.287 0.108 0.000 0.938 218 K CB -0.796 31.752 32.500 0.080 0.000 0.724 218 K HN 0.141 nan 8.250 nan 0.000 0.438 219 Y N 2.503 122.854 120.300 0.085 0.000 2.114 219 Y HA -0.230 4.313 4.550 -0.012 0.000 0.284 219 Y C 1.804 177.860 175.900 0.260 0.000 1.143 219 Y CA 1.967 60.157 58.100 0.149 0.000 1.135 219 Y CB -0.172 38.350 38.460 0.104 0.000 0.980 219 Y HN 0.140 nan 8.280 nan 0.000 0.499 220 D N -1.138 119.533 120.400 0.452 0.000 2.234 220 D HA -0.011 4.621 4.640 -0.012 0.000 0.205 220 D C 2.281 178.775 176.300 0.322 0.000 0.962 220 D CA 1.071 55.300 54.000 0.381 0.000 0.855 220 D CB -0.656 40.279 40.800 0.226 0.000 0.951 220 D HN 0.481 nan 8.370 nan 0.000 0.500 221 G N 0.572 109.503 108.800 0.218 0.000 2.442 221 G HA2 -0.325 3.628 3.960 -0.012 0.000 0.219 221 G HA3 -0.325 3.628 3.960 -0.012 0.000 0.219 221 G C 1.794 176.782 174.900 0.147 0.000 1.141 221 G CA 0.664 45.846 45.100 0.137 0.000 0.763 221 G HN 0.175 nan 8.290 nan 0.000 0.554 222 R N -0.395 120.200 120.500 0.158 0.000 2.081 222 R HA -0.002 4.331 4.340 -0.012 0.000 0.235 222 R C 2.258 178.636 176.300 0.131 0.000 1.131 222 R CA 1.275 57.430 56.100 0.091 0.000 0.960 222 R CB -0.621 29.682 30.300 0.005 0.000 0.856 222 R HN 0.368 nan 8.270 nan 0.000 0.436 223 F N 0.775 120.811 119.950 0.144 0.000 2.095 223 F HA -0.179 4.341 4.527 -0.011 0.000 0.298 223 F C 2.380 178.334 175.800 0.257 0.000 1.104 223 F CA 1.860 60.000 58.000 0.233 0.000 1.232 223 F CB -0.363 38.787 39.000 0.249 0.000 0.987 223 F HN 0.048 nan 8.300 nan 0.000 0.475 224 K N 0.357 120.974 120.400 0.361 0.000 1.991 224 K HA -0.207 4.105 4.320 -0.012 0.000 0.212 224 K C 1.802 178.537 176.600 0.225 0.000 1.049 224 K CA 2.060 58.482 56.287 0.226 0.000 0.932 224 K CB -0.302 32.172 32.500 -0.043 0.000 0.717 224 K HN 0.108 nan 8.250 nan 0.000 0.441 225 D N 0.802 121.293 120.400 0.151 0.000 2.104 225 D HA -0.185 4.448 4.640 -0.012 0.000 0.194 225 D C 1.985 178.360 176.300 0.126 0.000 0.994 225 D CA 1.260 55.329 54.000 0.115 0.000 0.830 225 D CB -0.247 40.594 40.800 0.069 0.000 0.959 225 D HN 0.323 nan 8.370 nan 0.000 0.452 226 I N -0.081 120.559 120.570 0.117 0.000 2.361 226 I HA -0.249 3.913 4.170 -0.012 0.000 0.251 226 I C 2.108 178.259 176.117 0.056 0.000 1.133 226 I CA 0.669 61.996 61.300 0.046 0.000 1.413 226 I CB -0.153 37.828 38.000 -0.032 0.000 1.073 226 I HN -0.116 nan 8.210 nan 0.000 0.424 227 F N 0.747 120.714 119.950 0.028 0.000 2.163 227 F HA -0.224 4.296 4.527 -0.012 0.000 0.297 227 F C 2.705 178.584 175.800 0.133 0.000 1.094 227 F CA 1.422 59.448 58.000 0.043 0.000 1.290 227 F CB -0.407 38.586 39.000 -0.012 0.000 1.017 227 F HN 0.025 nan 8.300 nan 0.000 0.483 228 Q N 0.906 120.910 119.800 0.341 0.000 2.020 228 Q HA -0.197 4.136 4.340 -0.012 0.000 0.202 228 Q C 2.002 178.098 176.000 0.161 0.000 0.982 228 Q CA 2.043 58.018 55.803 0.287 0.000 0.838 228 Q CB -0.432 28.443 28.738 0.230 0.000 0.899 228 Q HN 0.472 nan 8.270 nan 0.000 0.423 229 E N -0.366 119.887 120.200 0.090 0.000 2.058 229 E HA -0.178 4.165 4.350 -0.012 0.000 0.194 229 E C 2.084 178.664 176.600 -0.034 0.000 0.997 229 E CA 1.429 57.842 56.400 0.021 0.000 0.801 229 E CB -0.238 29.467 29.700 0.008 0.000 0.746 229 E HN 0.393 nan 8.360 nan 0.000 0.450 230 I N 0.142 120.676 120.570 -0.061 0.000 2.394 230 I HA -0.243 3.919 4.170 -0.012 0.000 0.251 230 I C 2.318 178.288 176.117 -0.245 0.000 1.136 230 I CA 0.735 61.947 61.300 -0.147 0.000 1.425 230 I CB -0.174 37.683 38.000 -0.237 0.000 1.079 230 I HN 0.141 nan 8.210 nan 0.000 0.425 231 Y N 2.200 122.194 120.300 -0.510 0.000 2.114 231 Y HA -0.310 4.233 4.550 -0.012 0.000 0.284 231 Y C 2.200 177.897 175.900 -0.339 0.000 1.143 231 Y CA 1.671 59.343 58.100 -0.713 0.000 1.135 231 Y CB -0.490 37.655 38.460 -0.525 0.000 0.980 231 Y HN 0.205 nan 8.280 nan 0.000 0.499 232 D N -0.257 120.020 120.400 -0.206 0.000 2.087 232 D HA -0.186 4.447 4.640 -0.012 0.000 0.192 232 D C 2.259 178.415 176.300 -0.240 0.000 0.993 232 D CA 2.160 56.021 54.000 -0.231 0.000 0.828 232 D CB -0.391 40.362 40.800 -0.079 0.000 0.968 232 D HN 0.194 nan 8.370 nan 0.000 0.448 233 K N 0.096 120.384 120.400 -0.186 0.000 2.148 233 K HA -0.023 4.289 4.320 -0.012 0.000 0.204 233 K C 1.923 178.373 176.600 -0.250 0.000 1.050 233 K CA 0.922 57.104 56.287 -0.175 0.000 0.942 233 K CB 0.083 32.511 32.500 -0.121 0.000 0.724 233 K HN 0.149 nan 8.250 nan 0.000 0.446 234 K N -2.256 117.928 120.400 -0.360 0.000 2.502 234 K HA 0.259 4.572 4.320 -0.012 0.000 0.211 234 K C 0.657 176.776 176.600 -0.802 0.000 1.259 234 K CA 0.464 56.392 56.287 -0.597 0.000 0.983 234 K CB 0.849 32.912 32.500 -0.729 0.000 1.054 234 K HN 0.345 nan 8.250 nan 0.000 0.572 235 Y N 0.121 120.209 120.300 -0.353 0.000 2.435 235 Y HA 0.241 4.784 4.550 -0.012 0.000 0.270 235 Y C 1.930 177.670 175.900 -0.266 0.000 1.093 235 Y CA -0.367 57.590 58.100 -0.238 0.000 1.226 235 Y CB 0.452 38.748 38.460 -0.274 0.000 1.289 235 Y HN -0.188 nan 8.280 nan 0.000 0.529 236 K N 1.109 121.124 120.400 -0.641 0.000 2.089 236 K HA -0.239 4.074 4.320 -0.012 0.000 0.210 236 K C 2.030 178.546 176.600 -0.141 0.000 1.048 236 K CA 2.352 58.195 56.287 -0.741 0.000 0.926 236 K CB -0.053 31.998 32.500 -0.750 0.000 0.714 236 K HN 0.403 nan 8.250 nan 0.000 0.448 237 S N -0.050 115.593 115.700 -0.095 0.000 2.377 237 S HA -0.125 4.338 4.470 -0.012 0.000 0.223 237 S C 1.997 176.641 174.600 0.073 0.000 1.030 237 S CA 0.612 58.808 58.200 -0.007 0.000 0.970 237 S CB -0.323 62.853 63.200 -0.040 0.000 0.830 237 S HN 0.367 nan 8.310 nan 0.000 0.473 238 Q N -0.092 119.766 119.800 0.097 0.000 2.152 238 Q HA -0.084 4.248 4.340 -0.012 0.000 0.206 238 Q C 1.752 177.867 176.000 0.192 0.000 0.985 238 Q CA 1.651 57.539 55.803 0.141 0.000 0.863 238 Q CB -0.335 28.516 28.738 0.189 0.000 0.904 238 Q HN 0.573 nan 8.270 nan 0.000 0.422 239 F N 0.901 120.927 119.950 0.126 0.000 2.075 239 F HA -0.184 4.335 4.527 -0.013 0.000 0.297 239 F C 2.189 178.071 175.800 0.137 0.000 1.113 239 F CA 1.568 59.683 58.000 0.192 0.000 1.218 239 F CB -0.188 39.028 39.000 0.360 0.000 0.984 239 F HN 0.056 nan 8.300 nan 0.000 0.472 240 E N -0.227 120.146 120.200 0.289 0.000 2.085 240 E HA -0.240 4.102 4.350 -0.012 0.000 0.194 240 E C 2.285 178.949 176.600 0.107 0.000 0.994 240 E CA 1.186 57.689 56.400 0.172 0.000 0.801 240 E CB -0.379 29.393 29.700 0.120 0.000 0.743 240 E HN 0.379 nan 8.360 nan 0.000 0.453 241 A N 0.654 123.524 122.820 0.085 0.000 1.978 241 A HA -0.237 4.076 4.320 -0.012 0.000 0.220 241 A C 1.995 179.602 177.584 0.038 0.000 1.170 241 A CA 1.334 53.401 52.037 0.051 0.000 0.636 241 A CB -0.210 18.813 19.000 0.039 0.000 0.810 241 A HN 0.187 nan 8.150 nan 0.000 0.448 242 Q N -1.754 118.064 119.800 0.029 0.000 2.376 242 Q HA 0.042 4.374 4.340 -0.012 0.000 0.206 242 Q C -0.547 175.469 176.000 0.026 0.000 0.921 242 Q CA 0.421 56.225 55.803 0.001 0.000 0.911 242 Q CB 0.153 28.852 28.738 -0.066 0.000 1.032 242 Q HN 0.815 nan 8.270 nan 0.000 0.510 243 N N 0.545 119.280 118.700 0.058 0.000 2.846 243 N HA -0.128 4.605 4.740 -0.012 0.000 0.249 243 N C -1.057 174.510 175.510 0.096 0.000 1.090 243 N CA 0.235 53.334 53.050 0.083 0.000 0.674 243 N CB -1.203 37.325 38.487 0.068 0.000 0.938 243 N HN 0.281 nan 8.380 nan 0.000 0.559 244 I N -3.363 117.285 120.570 0.130 0.000 3.006 244 I HA 0.794 4.957 4.170 -0.012 0.000 0.306 244 I C 0.349 176.700 176.117 0.390 0.000 1.250 244 I CA -1.076 60.324 61.300 0.166 0.000 0.996 244 I CB 1.754 39.772 38.000 0.029 0.000 1.261 244 I HN 0.108 nan 8.210 nan 0.000 0.442 245 C N 1.530 121.039 119.300 0.350 0.000 2.531 245 C HA 0.828 5.280 4.460 -0.012 0.000 0.369 245 C C -0.576 174.583 174.990 0.283 0.000 1.258 245 C CA -0.820 58.402 59.018 0.340 0.000 1.876 245 C CB 1.247 29.054 27.740 0.112 0.000 2.256 245 C HN 0.891 nan 8.230 nan 0.000 0.510 246 Y N 0.252 120.408 120.300 -0.240 0.000 2.462 246 Y HA 0.718 5.260 4.550 -0.012 0.000 0.346 246 Y C -0.613 175.068 175.900 -0.366 0.000 0.976 246 Y CA -0.672 57.142 58.100 -0.476 0.000 1.044 246 Y CB 1.361 39.216 38.460 -1.008 0.000 1.230 246 Y HN 1.001 nan 8.280 nan 0.000 0.455 247 E N 4.359 123.681 120.200 -1.464 0.000 2.343 247 E HA 0.126 4.468 4.350 -0.012 0.000 0.286 247 E C -1.993 174.152 176.600 -0.758 0.000 0.915 247 E CA -0.744 55.120 56.400 -0.894 0.000 0.784 247 E CB 0.816 30.331 29.700 -0.308 0.000 1.251 247 E HN 0.848 nan 8.360 nan 0.000 0.407 248 H N 5.199 123.907 119.070 -0.604 0.000 2.742 248 H HA 0.379 4.928 4.556 -0.012 0.000 0.302 248 H C -0.924 174.311 175.328 -0.155 0.000 1.069 248 H CA 0.227 56.110 56.048 -0.276 0.000 1.446 248 H CB 0.632 30.321 29.762 -0.122 0.000 1.462 248 H HN 0.473 nan 8.280 nan 0.000 0.499 249 R N 3.863 124.056 120.500 -0.511 0.000 2.778 249 R HA 0.388 4.720 4.340 -0.012 0.000 0.277 249 R C -0.154 175.841 176.300 -0.509 0.000 0.977 249 R CA -0.933 54.941 56.100 -0.376 0.000 0.950 249 R CB 1.971 32.086 30.300 -0.309 0.000 1.165 249 R HN 0.537 nan 8.270 nan 0.000 0.474 250 L N 2.923 124.022 121.223 -0.207 0.000 2.456 250 L HA 0.003 4.336 4.340 -0.012 0.000 0.272 250 L C 1.665 178.475 176.870 -0.101 0.000 1.189 250 L CA 0.154 54.934 54.840 -0.100 0.000 0.846 250 L CB 0.450 42.501 42.059 -0.013 0.000 1.111 250 L HN 0.718 nan 8.230 nan 0.000 0.475 251 I N 1.836 122.384 120.570 -0.036 0.000 2.194 251 I HA -0.300 3.863 4.170 -0.012 0.000 0.246 251 I C 1.688 177.820 176.117 0.025 0.000 1.093 251 I CA 1.855 63.175 61.300 0.035 0.000 1.355 251 I CB -0.182 37.864 38.000 0.076 0.000 1.046 251 I HN 0.719 nan 8.210 nan 0.000 0.413 252 D N 0.255 120.658 120.400 0.003 0.000 2.103 252 D HA -0.275 4.358 4.640 -0.012 0.000 0.190 252 D C 1.906 178.182 176.300 -0.040 0.000 0.997 252 D CA 1.890 55.886 54.000 -0.006 0.000 0.833 252 D CB -0.615 40.178 40.800 -0.012 0.000 0.961 252 D HN 0.515 nan 8.370 nan 0.000 0.447 253 D N -0.939 119.416 120.400 -0.075 0.000 2.144 253 D HA -0.121 4.512 4.640 -0.012 0.000 0.200 253 D C 1.863 178.046 176.300 -0.194 0.000 0.978 253 D CA 0.631 54.559 54.000 -0.120 0.000 0.833 253 D CB -0.087 40.638 40.800 -0.125 0.000 0.961 253 D HN 0.008 nan 8.370 nan 0.000 0.470 254 M N 0.197 119.662 119.600 -0.225 0.000 2.099 254 M HA -0.082 4.390 4.480 -0.012 0.000 0.262 254 M C 2.170 178.245 176.300 -0.374 0.000 1.067 254 M CA 1.492 56.550 55.300 -0.403 0.000 1.124 254 M CB -0.563 31.787 32.600 -0.417 0.000 1.353 254 M HN 0.102 nan 8.290 nan 0.000 0.410 255 V N -1.097 118.751 119.914 -0.110 0.000 2.332 255 V HA -0.164 3.948 4.120 -0.012 0.000 0.248 255 V C 2.339 178.419 176.094 -0.022 0.000 1.055 255 V CA 1.857 64.171 62.300 0.022 0.000 1.038 255 V CB -2.406 29.517 31.823 0.166 0.000 0.651 255 V HN 0.485 nan 8.190 nan 0.000 0.450 256 A N -0.262 122.525 122.820 -0.054 0.000 1.883 256 A HA -0.224 4.089 4.320 -0.012 0.000 0.217 256 A C 2.263 179.793 177.584 -0.088 0.000 1.186 256 A CA 2.059 54.065 52.037 -0.052 0.000 0.624 256 A CB -0.709 18.255 19.000 -0.061 0.000 0.822 256 A HN 0.617 nan 8.150 nan 0.000 0.444 257 Q N -0.534 119.153 119.800 -0.189 0.000 2.084 257 Q HA -0.154 4.179 4.340 -0.012 0.000 0.202 257 Q C 2.460 178.315 176.000 -0.241 0.000 0.978 257 Q CA 1.644 57.287 55.803 -0.267 0.000 0.844 257 Q CB -0.797 27.675 28.738 -0.443 0.000 0.898 257 Q HN 0.669 nan 8.270 nan 0.000 0.426 258 A N 0.867 123.528 122.820 -0.265 0.000 1.908 258 A HA -0.226 4.087 4.320 -0.012 0.000 0.218 258 A C 2.144 179.924 177.584 0.327 0.000 1.181 258 A CA 1.958 53.978 52.037 -0.029 0.000 0.627 258 A CB -0.518 18.420 19.000 -0.103 0.000 0.818 258 A HN 0.352 nan 8.150 nan 0.000 0.445 259 M N 0.756 120.510 119.600 0.257 0.000 2.149 259 M HA -0.144 4.328 4.480 -0.012 0.000 0.261 259 M C 1.735 178.149 176.300 0.190 0.000 1.064 259 M CA 2.393 57.857 55.300 0.274 0.000 1.102 259 M CB -0.359 32.302 32.600 0.102 0.000 1.369 259 M HN 0.513 nan 8.290 nan 0.000 0.408 260 K N -0.579 119.889 120.400 0.114 0.000 2.372 260 K HA 0.216 4.528 4.320 -0.012 0.000 0.200 260 K C 0.431 177.089 176.600 0.097 0.000 1.022 260 K CA 0.324 56.646 56.287 0.058 0.000 1.125 260 K CB -0.185 32.310 32.500 -0.008 0.000 0.855 260 K HN 0.361 nan 8.250 nan 0.000 0.524 261 S N 0.950 116.764 115.700 0.190 0.000 2.646 261 S HA 0.114 4.576 4.470 -0.012 0.000 0.273 261 S C 0.581 175.328 174.600 0.245 0.000 1.168 261 S CA -0.574 57.716 58.200 0.150 0.000 1.013 261 S CB 0.990 64.256 63.200 0.110 0.000 1.098 261 S HN 0.359 nan 8.310 nan 0.000 0.544 262 E N -0.175 120.125 120.200 0.167 0.000 2.481 262 E HA 0.428 4.771 4.350 -0.012 0.000 0.198 262 E C 1.085 177.739 176.600 0.090 0.000 1.027 262 E CA 0.050 56.541 56.400 0.152 0.000 0.900 262 E CB 0.055 29.796 29.700 0.069 0.000 0.993 262 E HN 0.941 nan 8.360 nan 0.000 0.482 263 G N 1.273 110.108 108.800 0.057 0.000 2.499 263 G HA2 -0.135 3.817 3.960 -0.012 0.000 0.232 263 G HA3 -0.135 3.817 3.960 -0.012 0.000 0.232 263 G C 0.618 175.381 174.900 -0.229 0.000 1.251 263 G CA -0.203 44.766 45.100 -0.218 0.000 0.917 263 G HN 0.852 nan 8.290 nan 0.000 0.580 264 G N -1.387 107.013 108.800 -0.667 0.000 2.359 264 G HA2 0.369 4.322 3.960 -0.012 0.000 0.298 264 G HA3 0.369 4.322 3.960 -0.012 0.000 0.298 264 G C 0.113 174.535 174.900 -0.797 0.000 1.030 264 G CA 1.466 45.809 45.100 -1.261 0.000 1.149 264 G HN 2.420 nan 8.290 nan 0.000 0.512 265 F N -1.680 118.014 119.950 -0.427 0.000 2.693 265 F HA 0.802 5.321 4.527 -0.013 0.000 0.309 265 F C -0.822 175.229 175.800 0.419 0.000 1.129 265 F CA -2.520 55.576 58.000 0.160 0.000 0.948 265 F CB 0.985 40.110 39.000 0.208 0.000 1.315 265 F HN 0.034 nan 8.300 nan 0.000 0.447 266 I N 2.153 123.159 120.570 0.728 0.000 2.412 266 I HA 0.228 4.391 4.170 -0.012 0.000 0.296 266 I C -1.417 175.136 176.117 0.726 0.000 0.987 266 I CA -0.407 61.246 61.300 0.589 0.000 1.180 266 I CB 1.525 39.794 38.000 0.448 0.000 1.340 266 I HN 0.845 nan 8.210 nan 0.000 0.455 267 W N 6.923 128.459 121.300 0.394 0.000 2.463 267 W HA 0.679 5.330 4.660 -0.015 0.000 0.316 267 W C -0.841 175.812 176.519 0.223 0.000 1.004 267 W CA -1.721 55.837 57.345 0.355 0.000 1.309 267 W CB 1.360 31.037 29.460 0.361 0.000 1.288 267 W HN 0.561 nan 8.180 nan 0.000 0.423 268 A N 4.874 128.002 122.820 0.513 0.000 2.354 268 A HA 0.636 4.948 4.320 -0.012 0.000 0.281 268 A C -0.591 177.164 177.584 0.284 0.000 1.174 268 A CA 0.056 52.280 52.037 0.312 0.000 0.828 268 A CB 0.058 19.081 19.000 0.038 0.000 1.099 268 A HN 0.579 nan 8.150 nan 0.000 0.516 269 C N 2.566 121.996 119.300 0.217 0.000 2.634 269 C HA 0.488 4.940 4.460 -0.012 0.000 0.313 269 C C 0.647 175.689 174.990 0.086 0.000 1.198 269 C CA -0.921 58.109 59.018 0.020 0.000 1.605 269 C CB 1.603 29.145 27.740 -0.330 0.000 2.196 269 C HN 0.977 nan 8.230 nan 0.000 0.486 270 K N 1.440 121.853 120.400 0.021 0.000 2.230 270 K HA 0.019 4.331 4.320 -0.012 0.000 0.253 270 K C 1.217 177.772 176.600 -0.075 0.000 1.008 270 K CA -0.123 56.131 56.287 -0.055 0.000 0.910 270 K CB 0.376 32.767 32.500 -0.183 0.000 0.994 270 K HN 0.595 nan 8.250 nan 0.000 0.495 271 N N 0.940 119.607 118.700 -0.055 0.000 2.021 271 N HA -0.263 4.469 4.740 -0.012 0.000 0.198 271 N C 1.679 177.205 175.510 0.027 0.000 1.041 271 N CA 1.809 54.797 53.050 -0.103 0.000 0.862 271 N CB -0.363 38.100 38.487 -0.039 0.000 1.048 271 N HN 0.561 nan 8.380 nan 0.000 0.427 272 Y N 1.697 122.056 120.300 0.098 0.000 2.114 272 Y HA -0.160 4.382 4.550 -0.012 0.000 0.284 272 Y C 2.071 177.965 175.900 -0.010 0.000 1.143 272 Y CA 1.996 60.172 58.100 0.128 0.000 1.135 272 Y CB -0.560 37.919 38.460 0.031 0.000 0.980 272 Y HN 0.119 nan 8.280 nan 0.000 0.499 273 D N -0.291 120.099 120.400 -0.018 0.000 2.116 273 D HA -0.209 4.423 4.640 -0.012 0.000 0.193 273 D C 2.314 178.433 176.300 -0.302 0.000 0.998 273 D CA 1.668 55.576 54.000 -0.154 0.000 0.836 273 D CB -0.875 39.891 40.800 -0.056 0.000 0.951 273 D HN 0.570 nan 8.370 nan 0.000 0.449 274 G N 0.901 109.527 108.800 -0.290 0.000 2.440 274 G HA2 -0.319 3.633 3.960 -0.012 0.000 0.218 274 G HA3 -0.319 3.633 3.960 -0.012 0.000 0.218 274 G C 1.407 176.120 174.900 -0.312 0.000 1.154 274 G CA 1.162 46.053 45.100 -0.350 0.000 0.767 274 G HN 0.186 nan 8.290 nan 0.000 0.552 275 D N 0.286 120.515 120.400 -0.284 0.000 2.120 275 D HA -0.146 4.487 4.640 -0.012 0.000 0.191 275 D C 2.743 178.893 176.300 -0.250 0.000 0.994 275 D CA 1.577 55.428 54.000 -0.248 0.000 0.838 275 D CB -0.641 40.044 40.800 -0.191 0.000 0.976 275 D HN 0.132 nan 8.370 nan 0.000 0.447 276 V N 0.656 120.369 119.914 -0.336 0.000 2.255 276 V HA -0.245 3.868 4.120 -0.012 0.000 0.247 276 V C 2.562 178.549 176.094 -0.178 0.000 1.051 276 V CA 1.926 64.061 62.300 -0.276 0.000 1.018 276 V CB -0.633 30.965 31.823 -0.374 0.000 0.641 276 V HN 0.312 nan 8.190 nan 0.000 0.445 277 Q N 0.235 119.900 119.800 -0.225 0.000 2.230 277 Q HA -0.098 4.234 4.340 -0.012 0.000 0.202 277 Q C 2.528 178.430 176.000 -0.163 0.000 0.963 277 Q CA 1.705 57.395 55.803 -0.189 0.000 0.866 277 Q CB -0.706 27.787 28.738 -0.408 0.000 0.931 277 Q HN 0.828 nan 8.270 nan 0.000 0.452 278 S N 0.404 115.978 115.700 -0.209 0.000 2.423 278 S HA -0.118 4.345 4.470 -0.012 0.000 0.231 278 S C 1.173 175.750 174.600 -0.039 0.000 1.014 278 S CA 1.124 59.248 58.200 -0.126 0.000 0.965 278 S CB 0.002 63.110 63.200 -0.155 0.000 0.785 278 S HN 0.122 nan 8.310 nan 0.000 0.495 279 D N 1.404 121.780 120.400 -0.040 0.000 2.162 279 D HA 0.040 4.673 4.640 -0.012 0.000 0.203 279 D C 2.122 178.456 176.300 0.057 0.000 0.967 279 D CA 1.143 55.146 54.000 0.006 0.000 0.840 279 D CB -0.558 40.233 40.800 -0.014 0.000 0.972 279 D HN 0.437 nan 8.370 nan 0.000 0.482 280 S N -0.380 115.358 115.700 0.064 0.000 2.348 280 S HA -0.136 4.327 4.470 -0.012 0.000 0.221 280 S C 2.100 176.848 174.600 0.247 0.000 1.033 280 S CA 1.093 59.372 58.200 0.132 0.000 1.010 280 S CB -0.375 62.910 63.200 0.141 0.000 0.891 280 S HN 0.034 nan 8.310 nan 0.000 0.442 281 V N 2.452 122.525 119.914 0.265 0.000 2.233 281 V HA -0.216 3.896 4.120 -0.012 0.000 0.247 281 V C 2.869 179.242 176.094 0.465 0.000 1.050 281 V CA 1.997 64.536 62.300 0.398 0.000 1.010 281 V CB -1.523 30.412 31.823 0.187 0.000 0.637 281 V HN 0.630 nan 8.190 nan 0.000 0.444 282 A N -0.588 122.382 122.820 0.251 0.000 1.903 282 A HA -0.375 3.937 4.320 -0.012 0.000 0.219 282 A C 2.183 179.903 177.584 0.228 0.000 1.191 282 A CA 2.659 54.819 52.037 0.205 0.000 0.638 282 A CB -0.642 18.416 19.000 0.096 0.000 0.823 282 A HN 0.579 nan 8.150 nan 0.000 0.451 283 Q N -0.460 119.448 119.800 0.179 0.000 2.079 283 Q HA 0.022 4.355 4.340 -0.012 0.000 0.200 283 Q C 2.001 178.077 176.000 0.127 0.000 0.974 283 Q CA 1.964 57.838 55.803 0.119 0.000 0.840 283 Q CB -1.048 27.733 28.738 0.071 0.000 0.898 283 Q HN 0.509 nan 8.270 nan 0.000 0.430 284 G N -0.797 108.113 108.800 0.184 0.000 2.505 284 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.220 284 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.220 284 G C 0.968 175.866 174.900 -0.005 0.000 1.145 284 G CA 1.237 46.357 45.100 0.033 0.000 0.761 284 G HN 0.479 nan 8.290 nan 0.000 0.571 285 Y N 0.163 120.600 120.300 0.229 0.000 2.457 285 Y HA 0.286 4.830 4.550 -0.011 0.000 0.292 285 Y C 2.356 178.302 175.900 0.077 0.000 1.125 285 Y CA 0.930 59.138 58.100 0.180 0.000 1.254 285 Y CB 0.568 39.141 38.460 0.188 0.000 1.012 285 Y HN 0.353 nan 8.280 nan 0.000 0.555 286 G N -2.042 106.873 108.800 0.192 0.000 4.426 286 G HA2 0.084 4.037 3.960 -0.012 0.000 0.182 286 G HA3 0.084 4.037 3.960 -0.012 0.000 0.182 286 G C -0.298 174.638 174.900 0.060 0.000 1.373 286 G CA 0.204 45.364 45.100 0.100 0.000 0.879 286 G HN 0.185 nan 8.290 nan 0.000 0.294 287 S N -0.892 114.849 115.700 0.069 0.000 2.558 287 S HA 0.454 4.917 4.470 -0.012 0.000 0.277 287 S C 0.697 175.324 174.600 0.045 0.000 1.143 287 S CA -0.250 57.970 58.200 0.033 0.000 0.865 287 S CB 0.736 63.935 63.200 -0.002 0.000 1.102 287 S HN 0.511 nan 8.310 nan 0.000 0.454 288 L N 2.778 124.020 121.223 0.033 0.000 2.261 288 L HA 0.033 4.366 4.340 -0.012 0.000 0.216 288 L C 2.372 179.316 176.870 0.125 0.000 1.114 288 L CA 1.693 56.574 54.840 0.067 0.000 0.777 288 L CB -0.861 41.228 42.059 0.050 0.000 0.910 288 L HN 0.904 nan 8.230 nan 0.000 0.440 289 G N -0.828 107.995 108.800 0.038 0.000 2.744 289 G HA2 -0.041 3.912 3.960 -0.012 0.000 0.211 289 G HA3 -0.041 3.912 3.960 -0.012 0.000 0.211 289 G C 0.968 175.906 174.900 0.063 0.000 1.143 289 G CA 0.016 45.155 45.100 0.066 0.000 0.788 289 G HN 0.136 nan 8.290 nan 0.000 0.534 290 M N 0.824 120.436 119.600 0.021 0.000 2.854 290 M HA 0.508 4.980 4.480 -0.012 0.000 0.203 290 M C -0.552 175.705 176.300 -0.071 0.000 1.069 290 M CA -0.053 55.213 55.300 -0.057 0.000 0.803 290 M CB 0.454 33.027 32.600 -0.045 0.000 1.380 290 M HN 0.218 nan 8.290 nan 0.000 0.494 291 M N 1.367 120.924 119.600 -0.072 0.000 2.365 291 M HA 0.491 4.964 4.480 -0.012 0.000 0.288 291 M C -1.047 175.214 176.300 -0.064 0.000 1.152 291 M CA -0.227 55.028 55.300 -0.075 0.000 0.948 291 M CB 2.444 35.028 32.600 -0.027 0.000 1.729 291 M HN 0.389 nan 8.290 nan 0.000 0.487 292 T N 0.631 115.156 114.554 -0.049 0.000 2.909 292 T HA 0.648 4.991 4.350 -0.012 0.000 0.286 292 T C -0.313 174.395 174.700 0.013 0.000 1.002 292 T CA -0.683 61.428 62.100 0.020 0.000 1.074 292 T CB 1.516 70.432 68.868 0.080 0.000 0.984 292 T HN 0.653 nan 8.240 nan 0.000 0.495 293 S N 1.361 117.073 115.700 0.020 0.000 2.779 293 S HA 0.560 5.023 4.470 -0.012 0.000 0.293 293 S C -1.307 173.302 174.600 0.014 0.000 1.150 293 S CA -0.685 57.514 58.200 -0.000 0.000 1.057 293 S CB 0.551 63.722 63.200 -0.049 0.000 1.021 293 S HN 0.719 nan 8.310 nan 0.000 0.485 294 V N 5.750 125.692 119.914 0.047 0.000 2.443 294 V HA 0.485 4.598 4.120 -0.012 0.000 0.293 294 V C -0.372 175.758 176.094 0.061 0.000 1.021 294 V CA -0.793 61.533 62.300 0.043 0.000 0.848 294 V CB 1.485 33.338 31.823 0.049 0.000 0.998 294 V HN 0.849 nan 8.190 nan 0.000 0.424 295 L N 7.048 128.271 121.223 -0.001 0.000 2.315 295 L HA 0.511 4.844 4.340 -0.012 0.000 0.283 295 L C -0.378 176.504 176.870 0.020 0.000 1.089 295 L CA 0.662 55.499 54.840 -0.004 0.000 0.833 295 L CB 0.205 42.235 42.059 -0.049 0.000 1.170 295 L HN 0.524 nan 8.230 nan 0.000 0.442 296 I N 5.259 125.893 120.570 0.106 0.000 2.330 296 I HA 0.252 4.415 4.170 -0.012 0.000 0.289 296 I C -0.178 175.997 176.117 0.096 0.000 1.001 296 I CA -0.540 60.821 61.300 0.101 0.000 1.193 296 I CB 1.036 39.147 38.000 0.184 0.000 1.345 296 I HN 0.582 nan 8.210 nan 0.000 0.461 297 C N 7.387 126.713 119.300 0.043 0.000 2.534 297 C HA 0.190 4.642 4.460 -0.012 0.000 0.385 297 C C -0.621 174.404 174.990 0.058 0.000 1.264 297 C CA -0.618 58.424 59.018 0.041 0.000 2.342 297 C CB 0.523 28.271 27.740 0.013 0.000 2.564 297 C HN 0.604 nan 8.230 nan 0.000 0.603 298 P HA -0.110 nan 4.420 nan 0.000 0.222 298 P C 1.003 178.323 177.300 0.033 0.000 1.147 298 P CA 1.286 64.418 63.100 0.054 0.000 0.790 298 P CB -0.094 31.630 31.700 0.039 0.000 0.780 299 D N -0.839 119.575 120.400 0.024 0.000 2.350 299 D HA -0.071 4.562 4.640 -0.012 0.000 0.216 299 D C 1.639 177.957 176.300 0.030 0.000 0.968 299 D CA 1.261 55.272 54.000 0.018 0.000 0.894 299 D CB -1.133 39.674 40.800 0.012 0.000 0.909 299 D HN 0.249 nan 8.370 nan 0.000 0.520 300 G N 0.374 109.201 108.800 0.045 0.000 2.245 300 G HA2 -0.414 3.538 3.960 -0.012 0.000 0.264 300 G HA3 -0.414 3.538 3.960 -0.012 0.000 0.264 300 G C 1.324 176.281 174.900 0.095 0.000 0.985 300 G CA 0.833 45.969 45.100 0.059 0.000 0.625 300 G HN 0.465 nan 8.290 nan 0.000 0.536 301 K N -0.142 120.315 120.400 0.094 0.000 2.287 301 K HA 0.274 4.586 4.320 -0.012 0.000 0.199 301 K C 1.026 177.771 176.600 0.241 0.000 1.061 301 K CA 1.191 57.571 56.287 0.156 0.000 0.976 301 K CB 0.338 32.887 32.500 0.081 0.000 0.898 301 K HN 0.334 nan 8.250 nan 0.000 0.492 302 T N 1.531 116.140 114.554 0.092 0.000 2.767 302 T HA 0.469 4.812 4.350 -0.012 0.000 0.288 302 T C -0.613 174.041 174.700 -0.077 0.000 0.963 302 T CA -0.707 61.414 62.100 0.034 0.000 1.019 302 T CB 1.288 70.160 68.868 0.007 0.000 0.923 302 T HN 0.007 nan 8.240 nan 0.000 0.468 303 V N 0.695 120.525 119.914 -0.140 0.000 2.876 303 V HA 0.732 4.845 4.120 -0.012 0.000 0.312 303 V C -0.798 175.235 176.094 -0.100 0.000 1.085 303 V CA -0.995 61.190 62.300 -0.191 0.000 0.945 303 V CB 2.251 33.824 31.823 -0.418 0.000 1.017 303 V HN 0.873 nan 8.190 nan 0.000 0.428 304 E N 2.797 122.948 120.200 -0.082 0.000 2.182 304 E HA 0.702 5.044 4.350 -0.012 0.000 0.258 304 E C -0.459 176.103 176.600 -0.063 0.000 0.879 304 E CA -0.614 55.744 56.400 -0.071 0.000 0.754 304 E CB 1.771 31.427 29.700 -0.074 0.000 1.162 304 E HN 1.214 nan 8.360 nan 0.000 0.419 305 A N 4.453 127.240 122.820 -0.056 0.000 2.293 305 A HA 0.624 4.937 4.320 -0.012 0.000 0.302 305 A C -0.455 177.111 177.584 -0.030 0.000 1.119 305 A CA -0.360 51.659 52.037 -0.031 0.000 0.823 305 A CB 0.673 19.666 19.000 -0.011 0.000 1.097 305 A HN 0.792 nan 8.150 nan 0.000 0.491 306 E N -0.152 120.042 120.200 -0.010 0.000 2.396 306 E HA 0.593 4.936 4.350 -0.012 0.000 0.280 306 E C -0.760 175.823 176.600 -0.030 0.000 1.065 306 E CA -0.869 55.515 56.400 -0.026 0.000 0.831 306 E CB 1.139 30.786 29.700 -0.089 0.000 1.272 306 E HN 0.984 nan 8.360 nan 0.000 0.443 307 A N 0.849 123.622 122.820 -0.077 0.000 2.401 307 A HA 0.578 4.890 4.320 -0.012 0.000 0.259 307 A C 0.988 178.391 177.584 -0.302 0.000 1.103 307 A CA 0.253 52.136 52.037 -0.257 0.000 0.789 307 A CB 0.630 19.294 19.000 -0.560 0.000 1.035 307 A HN 0.844 nan 8.150 nan 0.000 0.491 308 A N 2.114 124.784 122.820 -0.250 0.000 1.968 308 A HA 0.143 4.455 4.320 -0.012 0.000 0.217 308 A C 1.091 178.594 177.584 -0.136 0.000 1.169 308 A CA 1.481 53.421 52.037 -0.161 0.000 0.638 308 A CB -0.988 17.958 19.000 -0.090 0.000 0.812 308 A HN 1.122 nan 8.150 nan 0.000 0.446 309 H N -1.845 117.210 119.070 -0.024 0.000 2.703 309 H HA 0.566 5.116 4.556 -0.011 0.000 0.377 309 H C 0.916 176.224 175.328 -0.034 0.000 1.392 309 H CA -0.537 55.493 56.048 -0.030 0.000 1.458 309 H CB -0.143 29.602 29.762 -0.028 0.000 1.529 309 H HN 0.147 nan 8.280 nan 0.000 0.619 310 G N -1.258 107.660 108.800 0.196 0.000 2.531 310 G HA2 0.215 4.168 3.960 -0.012 0.000 0.253 310 G HA3 0.215 4.168 3.960 -0.012 0.000 0.253 310 G C 0.888 175.889 174.900 0.169 0.000 1.439 310 G CA -0.177 44.989 45.100 0.110 0.000 1.056 310 G HN 0.916 nan 8.290 nan 0.000 0.555 311 T N -3.040 111.549 114.554 0.058 0.000 3.035 311 T HA 0.057 4.399 4.350 -0.012 0.000 0.268 311 T C 0.916 175.626 174.700 0.017 0.000 1.109 311 T CA 0.908 63.023 62.100 0.025 0.000 1.119 311 T CB -0.170 68.676 68.868 -0.037 0.000 0.900 311 T HN 1.378 nan 8.240 nan 0.000 0.503 312 V N 0.870 120.779 119.914 -0.008 0.000 6.170 312 V HA -0.249 3.864 4.120 -0.012 0.000 0.339 312 V C 1.566 177.669 176.094 0.016 0.000 0.403 312 V CA 0.592 62.834 62.300 -0.097 0.000 0.699 312 V CB -3.515 28.173 31.823 -0.225 0.000 0.340 312 V HN 0.601 nan 8.190 nan 0.000 1.356 313 T N -0.267 114.324 114.554 0.062 0.000 2.721 313 T HA -0.278 4.064 4.350 -0.012 0.000 0.268 313 T C 1.852 176.672 174.700 0.201 0.000 1.038 313 T CA 2.412 64.601 62.100 0.148 0.000 1.145 313 T CB -0.197 68.743 68.868 0.119 0.000 0.858 313 T HN 0.740 nan 8.240 nan 0.000 0.459 314 R N -0.219 120.376 120.500 0.159 0.000 2.148 314 R HA -0.024 4.308 4.340 -0.012 0.000 0.227 314 R C 2.340 178.829 176.300 0.314 0.000 1.103 314 R CA 1.150 57.374 56.100 0.208 0.000 0.983 314 R CB -0.247 30.166 30.300 0.188 0.000 0.874 314 R HN 0.660 nan 8.270 nan 0.000 0.451 315 H N -1.885 117.249 119.070 0.108 0.000 2.372 315 H HA -0.105 4.443 4.556 -0.014 0.000 0.301 315 H C 1.596 177.037 175.328 0.189 0.000 1.065 315 H CA 0.934 57.050 56.048 0.112 0.000 1.364 315 H CB 0.046 29.853 29.762 0.075 0.000 1.406 315 H HN 0.179 nan 8.280 nan 0.000 0.521 316 Y N 2.339 122.772 120.300 0.222 0.000 2.256 316 Y HA -0.200 4.342 4.550 -0.013 0.000 0.288 316 Y C 2.295 178.328 175.900 0.221 0.000 1.155 316 Y CA 1.046 59.274 58.100 0.215 0.000 1.203 316 Y CB -0.008 38.552 38.460 0.168 0.000 0.980 316 Y HN -0.029 nan 8.280 nan 0.000 0.530 317 R N -0.295 120.318 120.500 0.189 0.000 2.075 317 R HA -0.150 4.183 4.340 -0.012 0.000 0.232 317 R C 2.239 178.554 176.300 0.025 0.000 1.126 317 R CA 1.789 57.930 56.100 0.068 0.000 0.963 317 R CB -0.788 29.571 30.300 0.097 0.000 0.858 317 R HN 0.473 nan 8.270 nan 0.000 0.435 318 M N -0.795 118.846 119.600 0.068 0.000 2.229 318 M HA -0.163 4.309 4.480 -0.012 0.000 0.264 318 M C 2.047 178.374 176.300 0.044 0.000 1.063 318 M CA 1.372 56.693 55.300 0.035 0.000 1.114 318 M CB -0.355 32.255 32.600 0.017 0.000 1.387 318 M HN 0.030 nan 8.290 nan 0.000 0.420 319 Y N 1.263 121.524 120.300 -0.065 0.000 2.242 319 Y HA -0.200 4.342 4.550 -0.013 0.000 0.291 319 Y C 2.256 178.078 175.900 -0.130 0.000 1.137 319 Y CA 1.669 59.725 58.100 -0.074 0.000 1.181 319 Y CB -0.212 38.238 38.460 -0.017 0.000 0.989 319 Y HN 0.235 nan 8.280 nan 0.000 0.527 320 Q N 0.051 119.734 119.800 -0.196 0.000 2.167 320 Q HA -0.136 4.197 4.340 -0.012 0.000 0.202 320 Q C 1.201 177.093 176.000 -0.179 0.000 0.970 320 Q CA 1.344 56.990 55.803 -0.261 0.000 0.855 320 Q CB -0.093 28.481 28.738 -0.272 0.000 0.911 320 Q HN 0.417 nan 8.270 nan 0.000 0.438 321 K N -0.208 120.118 120.400 -0.123 0.000 2.520 321 K HA 0.132 4.445 4.320 -0.012 0.000 0.205 321 K C 0.707 177.247 176.600 -0.100 0.000 1.035 321 K CA 0.373 56.606 56.287 -0.091 0.000 1.188 321 K CB 0.440 32.907 32.500 -0.055 0.000 0.894 321 K HN 0.310 nan 8.250 nan 0.000 0.497 322 G N 1.695 110.402 108.800 -0.155 0.000 2.216 322 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.269 322 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.269 322 G C 0.017 174.853 174.900 -0.107 0.000 0.981 322 G CA 0.439 45.443 45.100 -0.161 0.000 0.658 322 G HN 0.464 nan 8.290 nan 0.000 0.539 323 Q N 0.361 120.120 119.800 -0.069 0.000 2.361 323 Q HA 0.334 4.666 4.340 -0.012 0.000 0.276 323 Q C 0.601 176.582 176.000 -0.032 0.000 1.022 323 Q CA 0.136 55.913 55.803 -0.043 0.000 0.898 323 Q CB 0.616 29.336 28.738 -0.030 0.000 1.246 323 Q HN 0.596 nan 8.270 nan 0.000 0.410 324 E N 1.713 121.892 120.200 -0.036 0.000 2.480 324 E HA -0.026 4.316 4.350 -0.012 0.000 0.258 324 E C -0.759 175.833 176.600 -0.014 0.000 0.984 324 E CA 0.023 56.402 56.400 -0.035 0.000 0.930 324 E CB 0.533 30.220 29.700 -0.021 0.000 0.936 324 E HN 0.554 nan 8.360 nan 0.000 0.466 325 T N 1.086 115.637 114.554 -0.005 0.000 2.885 325 T HA 0.410 4.753 4.350 -0.012 0.000 0.285 325 T C -0.166 174.546 174.700 0.019 0.000 1.019 325 T CA -0.967 61.124 62.100 -0.015 0.000 1.010 325 T CB 1.774 70.672 68.868 0.049 0.000 1.022 325 T HN 0.191 nan 8.240 nan 0.000 0.466 326 S N 1.869 117.551 115.700 -0.030 0.000 2.158 326 S HA 0.432 4.895 4.470 -0.012 0.000 0.160 326 S C -0.390 174.227 174.600 0.028 0.000 1.693 326 S CA -0.587 57.615 58.200 0.004 0.000 1.251 326 S CB -0.279 62.858 63.200 -0.105 0.000 1.153 326 S HN 0.855 nan 8.310 nan 0.000 0.439 327 T N 3.512 118.154 114.554 0.145 0.000 2.845 327 T HA 0.299 4.641 4.350 -0.012 0.000 0.288 327 T C 0.109 174.861 174.700 0.087 0.000 0.980 327 T CA -0.522 61.691 62.100 0.187 0.000 1.071 327 T CB 0.680 69.688 68.868 0.233 0.000 0.941 327 T HN 0.488 nan 8.240 nan 0.000 0.487 328 N N 3.942 122.648 118.700 0.011 0.000 2.442 328 N HA 0.157 4.890 4.740 -0.012 0.000 0.265 328 N C -1.530 174.053 175.510 0.122 0.000 1.138 328 N CA -2.050 51.009 53.050 0.015 0.000 0.956 328 N CB 1.309 39.771 38.487 -0.041 0.000 1.067 328 N HN 0.285 nan 8.380 nan 0.000 0.474 329 P HA 0.060 nan 4.420 nan 0.000 0.257 329 P C 1.431 178.914 177.300 0.305 0.000 1.241 329 P CA -0.044 63.229 63.100 0.288 0.000 0.816 329 P CB 0.615 32.501 31.700 0.309 0.000 1.150 330 I N 1.482 122.224 120.570 0.286 0.000 2.151 330 I HA -0.224 3.939 4.170 -0.012 0.000 0.243 330 I C 2.500 178.751 176.117 0.224 0.000 1.080 330 I CA 1.440 62.889 61.300 0.249 0.000 1.339 330 I CB -1.920 36.148 38.000 0.114 0.000 1.039 330 I HN -0.039 nan 8.210 nan 0.000 0.409 331 A N 0.193 123.130 122.820 0.195 0.000 1.940 331 A HA -0.187 4.125 4.320 -0.012 0.000 0.219 331 A C 2.565 180.308 177.584 0.265 0.000 1.176 331 A CA 2.205 54.347 52.037 0.174 0.000 0.631 331 A CB -0.792 18.314 19.000 0.176 0.000 0.814 331 A HN 0.467 nan 8.150 nan 0.000 0.446 332 S N -0.104 115.805 115.700 0.348 0.000 2.368 332 S HA -0.096 4.367 4.470 -0.012 0.000 0.224 332 S C 1.791 176.650 174.600 0.431 0.000 1.029 332 S CA 1.401 59.860 58.200 0.432 0.000 0.988 332 S CB -0.499 63.008 63.200 0.511 0.000 0.838 332 S HN 0.546 nan 8.310 nan 0.000 0.462 333 I N 0.530 121.327 120.570 0.378 0.000 2.208 333 I HA -0.190 3.973 4.170 -0.012 0.000 0.245 333 I C 1.795 178.136 176.117 0.374 0.000 1.097 333 I CA 1.336 62.834 61.300 0.332 0.000 1.363 333 I CB -0.353 37.808 38.000 0.268 0.000 1.051 333 I HN 0.191 nan 8.210 nan 0.000 0.413 334 F N 0.796 120.829 119.950 0.139 0.000 2.407 334 F HA -0.054 4.467 4.527 -0.010 0.000 0.299 334 F C 2.458 178.319 175.800 0.102 0.000 1.097 334 F CA 0.733 58.794 58.000 0.102 0.000 1.422 334 F CB -0.975 38.067 39.000 0.071 0.000 1.067 334 F HN -0.007 nan 8.300 nan 0.000 0.539 335 A N -0.570 122.426 122.820 0.293 0.000 1.877 335 A HA -0.208 4.105 4.320 -0.012 0.000 0.216 335 A C 2.048 179.673 177.584 0.068 0.000 1.186 335 A CA 1.567 53.695 52.037 0.152 0.000 0.620 335 A CB -1.356 17.744 19.000 0.167 0.000 0.822 335 A HN 0.475 nan 8.150 nan 0.000 0.443 336 W N 0.900 122.223 121.300 0.037 0.000 2.355 336 W HA -0.194 4.458 4.660 -0.013 0.000 0.309 336 W C 3.101 179.616 176.519 -0.006 0.000 1.206 336 W CA 2.370 59.700 57.345 -0.025 0.000 1.284 336 W CB -0.516 28.866 29.460 -0.129 0.000 1.145 336 W HN 0.482 nan 8.180 nan 0.000 0.502 337 S N 0.056 115.849 115.700 0.154 0.000 2.383 337 S HA -0.138 4.325 4.470 -0.012 0.000 0.227 337 S C 1.951 176.560 174.600 0.015 0.000 1.026 337 S CA 0.875 59.073 58.200 -0.003 0.000 0.981 337 S CB -0.400 62.613 63.200 -0.311 0.000 0.818 337 S HN 0.118 nan 8.310 nan 0.000 0.472 338 R N 1.312 121.834 120.500 0.036 0.000 2.092 338 R HA 0.096 4.429 4.340 -0.012 0.000 0.231 338 R C 2.674 179.018 176.300 0.073 0.000 1.119 338 R CA 1.306 57.438 56.100 0.053 0.000 0.970 338 R CB -1.618 28.729 30.300 0.078 0.000 0.864 338 R HN 0.605 nan 8.270 nan 0.000 0.440 339 G N 1.227 110.065 108.800 0.063 0.000 2.421 339 G HA2 -0.198 3.755 3.960 -0.012 0.000 0.216 339 G HA3 -0.198 3.755 3.960 -0.012 0.000 0.216 339 G C 1.634 176.606 174.900 0.121 0.000 1.171 339 G CA 0.312 45.452 45.100 0.067 0.000 0.775 339 G HN 0.172 nan 8.290 nan 0.000 0.543 340 L N 0.759 122.064 121.223 0.136 0.000 2.042 340 L HA -0.125 4.208 4.340 -0.012 0.000 0.210 340 L C 3.444 180.386 176.870 0.120 0.000 1.076 340 L CA 1.113 56.043 54.840 0.150 0.000 0.749 340 L CB -0.567 41.623 42.059 0.218 0.000 0.893 340 L HN 0.322 nan 8.230 nan 0.000 0.432 341 A N -0.511 122.371 122.820 0.104 0.000 1.908 341 A HA -0.310 4.003 4.320 -0.012 0.000 0.218 341 A C 2.107 179.747 177.584 0.092 0.000 1.181 341 A CA 2.185 54.270 52.037 0.080 0.000 0.627 341 A CB -0.812 18.221 19.000 0.055 0.000 0.818 341 A HN 0.522 nan 8.150 nan 0.000 0.445 342 H N -0.795 118.291 119.070 0.027 0.000 2.363 342 H HA -0.028 4.521 4.556 -0.012 0.000 0.301 342 H C 2.200 177.544 175.328 0.028 0.000 1.074 342 H CA 1.784 57.845 56.048 0.022 0.000 1.354 342 H CB -0.069 29.704 29.762 0.018 0.000 1.397 342 H HN 0.387 nan 8.280 nan 0.000 0.516 343 R N 0.724 121.255 120.500 0.051 0.000 2.096 343 R HA -0.113 4.219 4.340 -0.012 0.000 0.240 343 R C 2.320 178.598 176.300 -0.037 0.000 1.139 343 R CA 1.793 57.895 56.100 0.004 0.000 0.952 343 R CB -0.996 29.339 30.300 0.060 0.000 0.854 343 R HN 0.391 nan 8.270 nan 0.000 0.436 344 A N 0.397 123.214 122.820 -0.004 0.000 1.972 344 A HA -0.172 4.140 4.320 -0.012 0.000 0.219 344 A C 2.130 179.690 177.584 -0.040 0.000 1.169 344 A CA 1.735 53.771 52.037 -0.002 0.000 0.635 344 A CB -0.552 18.470 19.000 0.037 0.000 0.810 344 A HN 0.450 nan 8.150 nan 0.000 0.446 345 K N -0.346 120.002 120.400 -0.086 0.000 2.155 345 K HA 0.080 4.393 4.320 -0.012 0.000 0.203 345 K C 1.639 178.147 176.600 -0.153 0.000 1.052 345 K CA 0.726 56.947 56.287 -0.110 0.000 0.948 345 K CB -0.218 32.217 32.500 -0.109 0.000 0.728 345 K HN 0.481 nan 8.250 nan 0.000 0.448 346 L N 0.660 121.748 121.223 -0.225 0.000 2.291 346 L HA -0.106 4.226 4.340 -0.012 0.000 0.214 346 L C 0.561 177.383 176.870 -0.080 0.000 1.120 346 L CA 0.827 55.565 54.840 -0.170 0.000 0.799 346 L CB 0.026 41.974 42.059 -0.185 0.000 0.925 346 L HN 0.136 nan 8.230 nan 0.000 0.446 347 D N -1.431 118.933 120.400 -0.060 0.000 2.479 347 D HA 0.005 4.638 4.640 -0.012 0.000 0.218 347 D C 0.388 176.676 176.300 -0.020 0.000 1.177 347 D CA -0.066 53.916 54.000 -0.029 0.000 0.830 347 D CB -0.165 40.625 40.800 -0.016 0.000 1.014 347 D HN 0.081 nan 8.370 nan 0.000 0.503 348 N N 1.864 120.550 118.700 -0.025 0.000 2.685 348 N HA -0.246 4.487 4.740 -0.012 0.000 0.251 348 N C -0.277 175.231 175.510 -0.003 0.000 1.020 348 N CA 0.131 53.173 53.050 -0.013 0.000 0.762 348 N CB -0.729 37.751 38.487 -0.012 0.000 0.958 348 N HN 0.086 nan 8.380 nan 0.000 0.539 349 N N 0.747 119.447 118.700 0.001 0.000 2.508 349 N HA 0.088 4.820 4.740 -0.012 0.000 0.253 349 N C 0.852 176.382 175.510 0.033 0.000 1.145 349 N CA 0.189 53.247 53.050 0.013 0.000 0.973 349 N CB 0.481 38.975 38.487 0.012 0.000 1.305 349 N HN 0.098 nan 8.380 nan 0.000 0.506 350 T N 2.063 116.635 114.554 0.031 0.000 2.833 350 T HA -0.110 4.233 4.350 -0.012 0.000 0.269 350 T C 1.278 176.033 174.700 0.091 0.000 1.054 350 T CA 1.197 63.325 62.100 0.046 0.000 1.135 350 T CB 0.134 69.010 68.868 0.015 0.000 0.869 350 T HN 0.569 nan 8.240 nan 0.000 0.466 351 E N 0.354 120.602 120.200 0.080 0.000 2.107 351 E HA -0.011 4.331 4.350 -0.012 0.000 0.191 351 E C 2.100 178.823 176.600 0.205 0.000 0.982 351 E CA 0.492 56.971 56.400 0.132 0.000 0.809 351 E CB -0.168 29.576 29.700 0.073 0.000 0.756 351 E HN 0.226 nan 8.360 nan 0.000 0.459 352 L N 0.944 122.244 121.223 0.128 0.000 2.005 352 L HA -0.121 4.211 4.340 -0.012 0.000 0.207 352 L C 2.317 179.294 176.870 0.178 0.000 1.072 352 L CA 1.636 56.553 54.840 0.129 0.000 0.744 352 L CB -0.648 41.448 42.059 0.062 0.000 0.895 352 L HN -0.081 nan 8.230 nan 0.000 0.433 353 S N -0.839 114.941 115.700 0.134 0.000 2.372 353 S HA -0.284 4.178 4.470 -0.012 0.000 0.227 353 S C 1.860 176.541 174.600 0.135 0.000 1.044 353 S CA 2.015 60.283 58.200 0.114 0.000 1.050 353 S CB -0.679 62.576 63.200 0.091 0.000 0.901 353 S HN 0.557 nan 8.310 nan 0.000 0.447 354 F N 1.182 121.159 119.950 0.045 0.000 2.102 354 F HA -0.072 4.448 4.527 -0.012 0.000 0.298 354 F C 1.863 177.685 175.800 0.036 0.000 1.105 354 F CA 1.436 59.452 58.000 0.026 0.000 1.239 354 F CB -0.684 38.330 39.000 0.025 0.000 0.991 354 F HN 0.282 nan 8.300 nan 0.000 0.474 355 F N 0.964 120.830 119.950 -0.139 0.000 2.126 355 F HA -0.131 4.389 4.527 -0.012 0.000 0.299 355 F C 2.242 177.873 175.800 -0.281 0.000 1.096 355 F CA 1.733 59.572 58.000 -0.268 0.000 1.255 355 F CB -0.778 38.172 39.000 -0.083 0.000 0.997 355 F HN 0.009 nan 8.300 nan 0.000 0.479 356 A N -0.035 122.768 122.820 -0.028 0.000 1.933 356 A HA -0.202 4.110 4.320 -0.012 0.000 0.218 356 A C 2.089 179.486 177.584 -0.313 0.000 1.175 356 A CA 1.865 53.818 52.037 -0.139 0.000 0.628 356 A CB -0.692 18.315 19.000 0.012 0.000 0.814 356 A HN 0.397 nan 8.150 nan 0.000 0.444 357 K N 0.078 120.303 120.400 -0.292 0.000 2.031 357 K HA 0.108 4.421 4.320 -0.012 0.000 0.205 357 K C 2.029 178.375 176.600 -0.424 0.000 1.049 357 K CA 1.428 57.538 56.287 -0.296 0.000 0.939 357 K CB -0.579 31.802 32.500 -0.198 0.000 0.717 357 K HN 0.304 nan 8.250 nan 0.000 0.438 358 A N 0.462 122.897 122.820 -0.643 0.000 1.978 358 A HA -0.136 4.177 4.320 -0.012 0.000 0.220 358 A C 2.031 179.277 177.584 -0.563 0.000 1.170 358 A CA 1.573 53.204 52.037 -0.676 0.000 0.636 358 A CB -0.613 17.828 19.000 -0.930 0.000 0.810 358 A HN 0.342 nan 8.150 nan 0.000 0.448 359 L N -0.092 120.731 121.223 -0.665 0.000 2.109 359 L HA -0.050 4.283 4.340 -0.012 0.000 0.207 359 L C 2.125 178.730 176.870 -0.442 0.000 1.086 359 L CA 2.044 56.523 54.840 -0.603 0.000 0.760 359 L CB -0.628 40.994 42.059 -0.729 0.000 0.910 359 L HN 0.505 nan 8.230 nan 0.000 0.437 360 E N -0.641 119.271 120.200 -0.480 0.000 2.028 360 E HA -0.192 4.150 4.350 -0.012 0.000 0.190 360 E C 1.742 178.285 176.600 -0.095 0.000 0.984 360 E CA 1.174 57.317 56.400 -0.428 0.000 0.800 360 E CB -0.168 29.234 29.700 -0.497 0.000 0.758 360 E HN 0.464 nan 8.360 nan 0.000 0.448 361 D N 0.802 121.120 120.400 -0.136 0.000 2.133 361 D HA -0.170 4.462 4.640 -0.012 0.000 0.192 361 D C 2.090 178.353 176.300 -0.061 0.000 1.001 361 D CA 0.897 54.851 54.000 -0.077 0.000 0.844 361 D CB -0.438 40.287 40.800 -0.124 0.000 0.944 361 D HN -0.006 nan 8.370 nan 0.000 0.447 362 V N 0.581 120.417 119.914 -0.130 0.000 2.287 362 V HA -0.316 3.797 4.120 -0.012 0.000 0.248 362 V C 2.735 178.810 176.094 -0.031 0.000 1.053 362 V CA 1.585 63.818 62.300 -0.112 0.000 1.027 362 V CB -0.524 31.185 31.823 -0.190 0.000 0.646 362 V HN 0.324 nan 8.190 nan 0.000 0.447 363 C N -0.156 119.160 119.300 0.027 0.000 2.432 363 C HA -0.149 4.304 4.460 -0.012 0.000 0.277 363 C C 2.578 177.677 174.990 0.180 0.000 1.249 363 C CA 0.681 59.787 59.018 0.147 0.000 1.725 363 C CB -1.020 26.930 27.740 0.349 0.000 2.028 363 C HN 0.497 nan 8.230 nan 0.000 0.477 364 I N 1.197 121.870 120.570 0.172 0.000 2.127 364 I HA -0.189 3.974 4.170 -0.012 0.000 0.241 364 I C 2.442 178.632 176.117 0.122 0.000 1.075 364 I CA 1.799 63.186 61.300 0.144 0.000 1.334 364 I CB -1.769 36.307 38.000 0.126 0.000 1.040 364 I HN 0.469 nan 8.210 nan 0.000 0.405 365 E N 0.530 120.782 120.200 0.087 0.000 2.077 365 E HA -0.172 4.170 4.350 -0.012 0.000 0.193 365 E C 2.162 178.835 176.600 0.121 0.000 0.989 365 E CA 1.994 58.442 56.400 0.080 0.000 0.800 365 E CB -0.108 29.613 29.700 0.035 0.000 0.746 365 E HN 0.444 nan 8.360 nan 0.000 0.452 366 T N 0.866 115.489 114.554 0.115 0.000 2.684 366 T HA -0.150 4.193 4.350 -0.012 0.000 0.267 366 T C 1.911 176.811 174.700 0.333 0.000 1.036 366 T CA 1.109 63.318 62.100 0.182 0.000 1.148 366 T CB -0.189 68.713 68.868 0.058 0.000 0.863 366 T HN 0.111 nan 8.240 nan 0.000 0.436 367 I N 0.762 121.509 120.570 0.295 0.000 2.252 367 I HA -0.098 4.064 4.170 -0.012 0.000 0.245 367 I C 2.503 178.729 176.117 0.182 0.000 1.102 367 I CA 1.231 62.692 61.300 0.269 0.000 1.385 367 I CB -0.347 37.785 38.000 0.221 0.000 1.064 367 I HN 0.273 nan 8.210 nan 0.000 0.414 368 E N 0.845 121.137 120.200 0.153 0.000 2.333 368 E HA -0.123 4.219 4.350 -0.012 0.000 0.198 368 E C 1.769 178.434 176.600 0.109 0.000 1.007 368 E CA 0.864 57.330 56.400 0.111 0.000 0.845 368 E CB -0.058 29.699 29.700 0.094 0.000 0.766 368 E HN 0.483 nan 8.360 nan 0.000 0.507 369 A N 0.081 123.002 122.820 0.169 0.000 2.337 369 A HA 0.354 4.667 4.320 -0.012 0.000 0.227 369 A C 1.484 179.086 177.584 0.029 0.000 1.259 369 A CA 0.554 52.695 52.037 0.174 0.000 0.870 369 A CB -0.207 18.989 19.000 0.327 0.000 0.927 369 A HN 0.276 nan 8.150 nan 0.000 0.497 370 G N -1.545 107.250 108.800 -0.007 0.000 2.143 370 G HA2 -0.253 3.699 3.960 -0.012 0.000 0.249 370 G HA3 -0.253 3.699 3.960 -0.012 0.000 0.249 370 G C -0.141 174.579 174.900 -0.300 0.000 0.981 370 G CA 0.148 45.143 45.100 -0.175 0.000 0.665 370 G HN 0.398 nan 8.290 nan 0.000 0.528 371 F N 1.356 121.391 119.950 0.141 0.000 2.371 371 F HA 0.782 5.303 4.527 -0.011 0.000 0.363 371 F C 0.830 176.817 175.800 0.312 0.000 1.122 371 F CA -0.306 57.824 58.000 0.216 0.000 1.129 371 F CB 1.087 40.220 39.000 0.222 0.000 1.173 371 F HN 0.316 nan 8.300 nan 0.000 0.489 372 M N 0.591 120.354 119.600 0.271 0.000 2.773 372 M HA 0.584 5.056 4.480 -0.012 0.000 0.270 372 M C -1.046 175.094 176.300 -0.266 0.000 1.238 372 M CA -0.893 54.328 55.300 -0.131 0.000 0.832 372 M CB 2.141 34.706 32.600 -0.058 0.000 1.672 372 M HN 0.368 nan 8.290 nan 0.000 0.480 373 T N -1.468 112.765 114.554 -0.535 0.000 2.816 373 T HA 0.313 4.656 4.350 -0.012 0.000 0.282 373 T C 0.777 175.326 174.700 -0.251 0.000 0.993 373 T CA -0.561 61.342 62.100 -0.329 0.000 0.994 373 T CB 1.787 70.436 68.868 -0.365 0.000 1.025 373 T HN 0.916 nan 8.240 nan 0.000 0.529 374 K N 0.708 120.848 120.400 -0.433 0.000 2.074 374 K HA -0.223 4.090 4.320 -0.012 0.000 0.209 374 K C 1.940 178.345 176.600 -0.324 0.000 1.048 374 K CA 2.122 57.982 56.287 -0.711 0.000 0.926 374 K CB -0.380 31.488 32.500 -1.052 0.000 0.713 374 K HN 0.826 nan 8.250 nan 0.000 0.444 375 D N 0.846 121.116 120.400 -0.217 0.000 2.104 375 D HA -0.243 4.389 4.640 -0.012 0.000 0.194 375 D C 2.054 178.297 176.300 -0.095 0.000 0.994 375 D CA 1.388 55.314 54.000 -0.124 0.000 0.830 375 D CB -0.645 40.105 40.800 -0.084 0.000 0.959 375 D HN 0.322 nan 8.370 nan 0.000 0.452 376 L N 0.740 121.903 121.223 -0.101 0.000 2.027 376 L HA -0.060 4.273 4.340 -0.012 0.000 0.206 376 L C 3.051 179.896 176.870 -0.041 0.000 1.074 376 L CA 1.131 55.935 54.840 -0.060 0.000 0.745 376 L CB -0.688 41.334 42.059 -0.061 0.000 0.898 376 L HN 0.053 nan 8.230 nan 0.000 0.433 377 A N 0.465 123.258 122.820 -0.045 0.000 1.927 377 A HA -0.285 4.027 4.320 -0.012 0.000 0.220 377 A C 2.519 180.098 177.584 -0.008 0.000 1.185 377 A CA 2.195 54.232 52.037 0.001 0.000 0.639 377 A CB -0.802 18.244 19.000 0.077 0.000 0.820 377 A HN 0.441 nan 8.150 nan 0.000 0.451 378 A N -1.367 121.428 122.820 -0.042 0.000 1.969 378 A HA -0.126 4.187 4.320 -0.012 0.000 0.218 378 A C 2.270 179.838 177.584 -0.027 0.000 1.169 378 A CA 1.556 53.572 52.037 -0.035 0.000 0.635 378 A CB -1.218 17.748 19.000 -0.056 0.000 0.810 378 A HN 0.623 nan 8.150 nan 0.000 0.445 379 C N -0.683 118.601 119.300 -0.026 0.000 2.413 379 C HA -0.087 4.366 4.460 -0.012 0.000 0.277 379 C C 2.541 177.523 174.990 -0.014 0.000 1.265 379 C CA 1.020 60.027 59.018 -0.018 0.000 1.752 379 C CB -1.260 26.475 27.740 -0.009 0.000 1.998 379 C HN 0.633 nan 8.230 nan 0.000 0.489 380 I N 0.235 120.800 120.570 -0.009 0.000 2.277 380 I HA -0.115 4.047 4.170 -0.012 0.000 0.243 380 I C 2.365 178.478 176.117 -0.007 0.000 1.094 380 I CA 1.292 62.589 61.300 -0.005 0.000 1.393 380 I CB -0.335 37.665 38.000 -0.001 0.000 1.078 380 I HN 0.240 nan 8.210 nan 0.000 0.417 381 K N 0.674 121.071 120.400 -0.004 0.000 2.308 381 K HA 0.284 4.596 4.320 -0.012 0.000 0.197 381 K C 0.664 177.259 176.600 -0.008 0.000 1.049 381 K CA 0.729 57.014 56.287 -0.003 0.000 0.991 381 K CB 0.189 32.694 32.500 0.008 0.000 0.836 381 K HN 0.347 nan 8.250 nan 0.000 0.500 382 G N 1.726 110.519 108.800 -0.012 0.000 2.907 382 G HA2 -0.190 3.762 3.960 -0.012 0.000 0.686 382 G HA3 -0.190 3.762 3.960 -0.012 0.000 0.686 382 G C 0.183 175.076 174.900 -0.011 0.000 1.115 382 G CA -0.184 44.906 45.100 -0.015 0.000 0.760 382 G HN 0.121 nan 8.290 nan 0.000 0.620 383 L N 3.232 124.446 121.223 -0.016 0.000 2.017 383 L HA 0.105 4.437 4.340 -0.012 0.000 0.208 383 L C 0.613 177.481 176.870 -0.004 0.000 1.073 383 L CA 3.041 57.872 54.840 -0.015 0.000 0.745 383 L CB -1.015 41.031 42.059 -0.021 0.000 0.894 383 L HN 0.507 nan 8.230 nan 0.000 0.432 384 P HA -0.133 nan 4.420 nan 0.000 0.216 384 P C 0.749 178.051 177.300 0.005 0.000 1.153 384 P CA 1.685 64.785 63.100 -0.001 0.000 0.858 384 P CB -0.223 31.474 31.700 -0.005 0.000 0.789 385 N N -1.438 117.264 118.700 0.004 0.000 2.461 385 N HA 0.013 4.746 4.740 -0.012 0.000 0.188 385 N C -0.140 175.381 175.510 0.020 0.000 1.134 385 N CA 0.156 53.211 53.050 0.007 0.000 0.878 385 N CB -0.402 38.086 38.487 0.001 0.000 0.972 385 N HN -0.005 nan 8.380 nan 0.000 0.456 386 V N 1.212 121.146 119.914 0.034 0.000 2.572 386 V HA 0.056 4.168 4.120 -0.012 0.000 0.291 386 V C 0.368 176.511 176.094 0.082 0.000 1.039 386 V CA -0.101 62.242 62.300 0.072 0.000 1.055 386 V CB 1.139 33.017 31.823 0.091 0.000 0.969 386 V HN 0.215 nan 8.190 nan 0.000 0.482 387 Q N 2.624 122.467 119.800 0.072 0.000 2.306 387 Q HA 0.419 4.751 4.340 -0.012 0.000 0.265 387 Q C 0.938 176.911 176.000 -0.045 0.000 1.022 387 Q CA -0.716 55.099 55.803 0.020 0.000 0.853 387 Q CB 1.502 30.230 28.738 -0.017 0.000 1.327 387 Q HN 0.577 nan 8.270 nan 0.000 0.449 388 R N 0.992 121.414 120.500 -0.131 0.000 2.133 388 R HA -0.185 4.147 4.340 -0.012 0.000 0.247 388 R C 1.306 177.244 176.300 -0.602 0.000 1.151 388 R CA 2.621 58.448 56.100 -0.455 0.000 0.971 388 R CB -0.467 29.677 30.300 -0.261 0.000 0.866 388 R HN 0.697 nan 8.270 nan 0.000 0.447 389 S N -0.900 114.626 115.700 -0.290 0.000 2.561 389 S HA -0.005 4.458 4.470 -0.012 0.000 0.225 389 S C 1.048 175.550 174.600 -0.165 0.000 0.977 389 S CA 0.695 58.770 58.200 -0.208 0.000 0.926 389 S CB 0.033 63.165 63.200 -0.114 0.000 0.769 389 S HN 0.288 nan 8.310 nan 0.000 0.533 390 D N 0.920 121.236 120.400 -0.140 0.000 2.347 390 D HA 0.127 4.759 4.640 -0.012 0.000 0.215 390 D C 0.201 176.543 176.300 0.070 0.000 0.976 390 D CA 0.615 54.607 54.000 -0.014 0.000 0.884 390 D CB 0.121 40.961 40.800 0.066 0.000 0.915 390 D HN 0.765 nan 8.370 nan 0.000 0.526 391 Y N -1.954 118.336 120.300 -0.018 0.000 2.615 391 Y HA 0.574 5.116 4.550 -0.013 0.000 0.341 391 Y C -1.368 174.551 175.900 0.031 0.000 1.089 391 Y CA -1.550 56.543 58.100 -0.011 0.000 1.049 391 Y CB 0.493 38.930 38.460 -0.038 0.000 1.296 391 Y HN -0.380 nan 8.280 nan 0.000 0.470 392 L N 3.282 124.684 121.223 0.298 0.000 2.334 392 L HA 0.393 4.725 4.340 -0.012 0.000 0.275 392 L C 0.304 177.371 176.870 0.328 0.000 1.036 392 L CA -0.589 54.415 54.840 0.273 0.000 0.807 392 L CB 1.389 43.666 42.059 0.363 0.000 1.231 392 L HN 0.937 nan 8.230 nan 0.000 0.438 393 N N 0.045 118.898 118.700 0.255 0.000 2.347 393 N HA 0.077 4.810 4.740 -0.012 0.000 0.253 393 N C 0.240 175.910 175.510 0.267 0.000 1.274 393 N CA -0.264 52.917 53.050 0.219 0.000 0.941 393 N CB 0.619 39.167 38.487 0.101 0.000 1.200 393 N HN 0.540 nan 8.380 nan 0.000 0.514 394 T N 0.249 114.958 114.554 0.258 0.000 2.635 394 T HA -0.136 4.206 4.350 -0.012 0.000 0.267 394 T C 1.393 176.427 174.700 0.557 0.000 1.040 394 T CA 1.485 63.824 62.100 0.399 0.000 1.156 394 T CB -0.379 68.742 68.868 0.422 0.000 0.863 394 T HN 0.424 nan 8.240 nan 0.000 0.430 395 F N 1.620 121.670 119.950 0.166 0.000 2.146 395 F HA 0.063 4.583 4.527 -0.012 0.000 0.298 395 F C 2.444 178.324 175.800 0.134 0.000 1.096 395 F CA 0.249 58.331 58.000 0.136 0.000 1.275 395 F CB -1.277 37.797 39.000 0.123 0.000 1.008 395 F HN 0.286 nan 8.300 nan 0.000 0.480 396 E N -0.573 119.839 120.200 0.353 0.000 2.085 396 E HA -0.261 4.082 4.350 -0.012 0.000 0.194 396 E C 2.101 178.861 176.600 0.267 0.000 0.994 396 E CA 1.566 58.120 56.400 0.256 0.000 0.801 396 E CB -0.492 29.344 29.700 0.226 0.000 0.743 396 E HN 0.344 nan 8.360 nan 0.000 0.453 397 F N 0.930 120.980 119.950 0.167 0.000 2.163 397 F HA -0.131 4.391 4.527 -0.009 0.000 0.297 397 F C 2.148 178.007 175.800 0.099 0.000 1.094 397 F CA 1.041 59.126 58.000 0.141 0.000 1.290 397 F CB -0.030 39.066 39.000 0.160 0.000 1.017 397 F HN -0.073 nan 8.300 nan 0.000 0.483 398 M N 0.255 119.906 119.600 0.085 0.000 2.080 398 M HA -0.242 4.231 4.480 -0.012 0.000 0.260 398 M C 1.925 178.176 176.300 -0.082 0.000 1.068 398 M CA 1.586 56.861 55.300 -0.041 0.000 1.109 398 M CB -1.440 31.178 32.600 0.030 0.000 1.342 398 M HN 0.126 nan 8.290 nan 0.000 0.405 399 D N 0.117 120.512 120.400 -0.008 0.000 2.133 399 D HA -0.188 4.445 4.640 -0.012 0.000 0.195 399 D C 2.030 178.280 176.300 -0.083 0.000 0.997 399 D CA 1.409 55.395 54.000 -0.022 0.000 0.840 399 D CB -0.125 40.696 40.800 0.036 0.000 0.947 399 D HN 0.224 nan 8.370 nan 0.000 0.452 400 K N 0.437 120.767 120.400 -0.118 0.000 2.103 400 K HA -0.006 4.307 4.320 -0.012 0.000 0.204 400 K C 2.246 178.687 176.600 -0.266 0.000 1.052 400 K CA 0.492 56.659 56.287 -0.200 0.000 0.945 400 K CB -0.249 32.131 32.500 -0.200 0.000 0.722 400 K HN 0.081 nan 8.250 nan 0.000 0.443 401 L N -0.606 120.412 121.223 -0.340 0.000 2.027 401 L HA -0.052 4.281 4.340 -0.012 0.000 0.206 401 L C 2.443 179.200 176.870 -0.188 0.000 1.074 401 L CA 1.432 56.088 54.840 -0.306 0.000 0.745 401 L CB -0.992 40.841 42.059 -0.377 0.000 0.898 401 L HN 0.400 nan 8.230 nan 0.000 0.433 402 G N -0.045 108.670 108.800 -0.141 0.000 2.513 402 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.219 402 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.219 402 G C 1.440 176.309 174.900 -0.052 0.000 1.160 402 G CA 1.025 46.085 45.100 -0.067 0.000 0.767 402 G HN 0.452 nan 8.290 nan 0.000 0.571 403 E N 0.228 120.378 120.200 -0.083 0.000 2.107 403 E HA -0.053 4.290 4.350 -0.012 0.000 0.191 403 E C 2.333 178.876 176.600 -0.096 0.000 0.982 403 E CA 0.661 57.016 56.400 -0.076 0.000 0.809 403 E CB -0.174 29.473 29.700 -0.089 0.000 0.756 403 E HN 0.529 nan 8.360 nan 0.000 0.459 404 N N 0.445 119.062 118.700 -0.138 0.000 2.396 404 N HA -0.104 4.629 4.740 -0.012 0.000 0.180 404 N C 1.797 177.225 175.510 -0.136 0.000 1.028 404 N CA 0.236 53.201 53.050 -0.141 0.000 0.893 404 N CB 0.121 38.507 38.487 -0.167 0.000 0.967 404 N HN 0.058 nan 8.380 nan 0.000 0.440 405 L N 1.560 122.695 121.223 -0.147 0.000 2.130 405 L HA 0.026 4.358 4.340 -0.012 0.000 0.200 405 L C 2.180 178.925 176.870 -0.208 0.000 1.075 405 L CA 1.517 56.231 54.840 -0.210 0.000 0.768 405 L CB -0.509 41.404 42.059 -0.242 0.000 0.933 405 L HN -0.146 nan 8.230 nan 0.000 0.451 406 K N -0.047 120.299 120.400 -0.090 0.000 2.052 406 K HA -0.293 4.020 4.320 -0.012 0.000 0.215 406 K C 1.985 178.567 176.600 -0.031 0.000 1.053 406 K CA 2.102 58.394 56.287 0.009 0.000 0.934 406 K CB -0.457 32.107 32.500 0.107 0.000 0.717 406 K HN 0.510 nan 8.250 nan 0.000 0.450 407 A N 1.167 123.961 122.820 -0.043 0.000 1.883 407 A HA -0.228 4.084 4.320 -0.012 0.000 0.217 407 A C 2.113 179.670 177.584 -0.044 0.000 1.186 407 A CA 1.946 53.960 52.037 -0.038 0.000 0.624 407 A CB -0.545 18.427 19.000 -0.047 0.000 0.822 407 A HN 0.387 nan 8.150 nan 0.000 0.444 408 K N -0.584 119.769 120.400 -0.079 0.000 2.228 408 K HA 0.083 4.396 4.320 -0.012 0.000 0.202 408 K C 1.815 178.388 176.600 -0.044 0.000 1.051 408 K CA 0.720 56.966 56.287 -0.068 0.000 0.960 408 K CB -0.177 32.252 32.500 -0.118 0.000 0.743 408 K HN 0.526 nan 8.250 nan 0.000 0.458 409 L N 0.149 121.314 121.223 -0.096 0.000 2.131 409 L HA -0.040 4.293 4.340 -0.012 0.000 0.206 409 L C 2.531 179.411 176.870 0.017 0.000 1.087 409 L CA 0.821 55.629 54.840 -0.053 0.000 0.767 409 L CB -0.440 41.483 42.059 -0.228 0.000 0.917 409 L HN 0.152 nan 8.230 nan 0.000 0.441 410 A N -0.606 122.219 122.820 0.009 0.000 1.940 410 A HA -0.252 4.060 4.320 -0.012 0.000 0.219 410 A C 2.276 179.874 177.584 0.024 0.000 1.176 410 A CA 1.452 53.505 52.037 0.027 0.000 0.631 410 A CB -0.443 18.570 19.000 0.022 0.000 0.814 410 A HN 0.361 nan 8.150 nan 0.000 0.446 411 Q N -0.290 119.523 119.800 0.021 0.000 1.975 411 Q HA -0.136 4.197 4.340 -0.012 0.000 0.205 411 Q C 1.980 177.998 176.000 0.030 0.000 0.990 411 Q CA 1.815 57.632 55.803 0.023 0.000 0.845 411 Q CB -0.643 28.108 28.738 0.022 0.000 0.913 411 Q HN 0.559 nan 8.270 nan 0.000 0.420 412 A N 1.355 124.210 122.820 0.059 0.000 2.233 412 A HA 0.021 4.334 4.320 -0.012 0.000 0.230 412 A C -0.195 177.380 177.584 -0.015 0.000 1.347 412 A CA 0.146 52.199 52.037 0.026 0.000 1.087 412 A CB -0.310 18.734 19.000 0.072 0.000 0.871 412 A HN 0.282 nan 8.150 nan 0.000 0.519 413 K N 0.000 120.402 120.400 0.003 0.000 2.780 413 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 413 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 413 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543