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 3ic1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKVVSLAQ DLIRRPSISP NDEGCQQIIA ERLEKLGFQI EWMPFNDTLN DATA SEQUENCE LWAKHGTSEP VIAFAGHTDV VPTGDENQWS SPPFSAEIID GMLYGRGAAD DATA SEQUENCE MKGSLAAMIV AAEEYVKANP NHKGTIALLI TSDEEATAKD GTIHVVETLM DATA SEQUENCE ARDEKITYCM VGEPSSAKNL GDVVKNGRRG SITGNLYIQG IQXXXXYPHL DATA SEQUENCE AENPIHKAAL FLQELTTYQW DKGNEFFPPT SLQIANIHAG TGSXXVIPAE DATA SEQUENCE LYIQFNLRYC TEVTDEIIKQ KVAEMLEKHN LKYRIEWNLS GKPFLTKPGK DATA SEQUENCE LLDSITSAIE ETIGITPKAE TGGGTSDGRF IALMGAEVVE FGPLNSTIHK DATA SEQUENCE VNECVSVEDL GKCGEIYHKM LVNLLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 K N 1.685 122.078 120.400 -0.013 0.000 2.015 2 K HA -0.185 4.137 4.320 0.004 0.000 0.216 2 K C 1.361 177.958 176.600 -0.005 0.000 1.052 2 K CA 2.618 58.901 56.287 -0.006 0.000 0.937 2 K CB 0.002 32.499 32.500 -0.005 0.000 0.719 2 K HN 0.474 nan 8.250 nan 0.000 0.446 3 E N 0.575 120.772 120.200 -0.006 0.000 2.152 3 E HA -0.126 4.227 4.350 0.004 0.000 0.192 3 E C 1.957 178.554 176.600 -0.005 0.000 0.983 3 E CA 0.998 57.397 56.400 -0.003 0.000 0.818 3 E CB 0.001 29.700 29.700 -0.002 0.000 0.758 3 E HN 0.349 nan 8.360 nan 0.000 0.467 4 K N 0.434 120.829 120.400 -0.009 0.000 2.063 4 K HA -0.097 4.225 4.320 0.004 0.000 0.208 4 K C 2.227 178.819 176.600 -0.013 0.000 1.048 4 K CA 1.193 57.473 56.287 -0.012 0.000 0.928 4 K CB -0.117 32.373 32.500 -0.016 0.000 0.713 4 K HN -0.064 nan 8.250 nan 0.000 0.442 5 V N 0.814 120.721 119.914 -0.011 0.000 2.270 5 V HA -0.224 3.899 4.120 0.004 0.000 0.245 5 V C 2.240 178.330 176.094 -0.007 0.000 1.043 5 V CA 1.532 63.826 62.300 -0.011 0.000 1.014 5 V CB -0.347 31.475 31.823 -0.001 0.000 0.645 5 V HN 0.085 nan 8.190 nan 0.000 0.447 6 V N -0.154 119.758 119.914 -0.002 0.000 2.332 6 V HA -0.282 3.841 4.120 0.004 0.000 0.248 6 V C 2.689 178.786 176.094 0.004 0.000 1.055 6 V CA 2.417 64.718 62.300 0.002 0.000 1.038 6 V CB -0.821 31.005 31.823 0.005 0.000 0.651 6 V HN 0.625 nan 8.190 nan 0.000 0.450 7 S N -0.223 115.478 115.700 0.002 0.000 2.368 7 S HA -0.186 4.287 4.470 0.004 0.000 0.225 7 S C 1.939 176.540 174.600 0.001 0.000 1.030 7 S CA 1.911 60.113 58.200 0.003 0.000 0.999 7 S CB -0.326 62.874 63.200 0.000 0.000 0.844 7 S HN 0.424 nan 8.310 nan 0.000 0.459 8 L N 1.940 123.158 121.223 -0.007 0.000 2.056 8 L HA 0.195 4.537 4.340 0.004 0.000 0.207 8 L C 2.523 179.389 176.870 -0.006 0.000 1.078 8 L CA 2.058 56.891 54.840 -0.012 0.000 0.749 8 L CB -1.420 40.622 42.059 -0.028 0.000 0.901 8 L HN 0.326 nan 8.230 nan 0.000 0.433 9 A N -0.952 121.865 122.820 -0.005 0.000 1.908 9 A HA -0.296 4.026 4.320 0.004 0.000 0.218 9 A C 2.199 179.793 177.584 0.018 0.000 1.181 9 A CA 2.067 54.105 52.037 0.002 0.000 0.627 9 A CB -0.632 18.368 19.000 0.001 0.000 0.818 9 A HN 0.673 nan 8.150 nan 0.000 0.445 10 Q N -0.563 119.249 119.800 0.021 0.000 2.084 10 Q HA -0.182 4.161 4.340 0.004 0.000 0.202 10 Q C 1.607 177.627 176.000 0.032 0.000 0.978 10 Q CA 1.407 57.229 55.803 0.032 0.000 0.844 10 Q CB -0.260 28.496 28.738 0.030 0.000 0.898 10 Q HN 0.616 nan 8.270 nan 0.000 0.426 11 D N 0.751 121.163 120.400 0.021 0.000 2.116 11 D HA -0.167 4.475 4.640 0.004 0.000 0.193 11 D C 1.973 178.287 176.300 0.024 0.000 0.998 11 D CA 1.104 55.115 54.000 0.019 0.000 0.836 11 D CB -0.206 40.600 40.800 0.010 0.000 0.951 11 D HN 0.229 nan 8.370 nan 0.000 0.449 12 L N 0.294 121.531 121.223 0.023 0.000 2.027 12 L HA -0.087 4.255 4.340 0.004 0.000 0.206 12 L C 2.615 179.518 176.870 0.055 0.000 1.074 12 L CA 0.648 55.506 54.840 0.029 0.000 0.745 12 L CB -0.343 41.727 42.059 0.018 0.000 0.898 12 L HN -0.021 nan 8.230 nan 0.000 0.433 13 I N -0.240 120.371 120.570 0.068 0.000 2.264 13 I HA -0.273 3.899 4.170 0.004 0.000 0.248 13 I C 2.433 178.652 176.117 0.170 0.000 1.111 13 I CA 1.246 62.617 61.300 0.117 0.000 1.382 13 I CB -0.262 37.793 38.000 0.091 0.000 1.060 13 I HN 0.180 nan 8.210 nan 0.000 0.418 14 R N 0.462 121.025 120.500 0.106 0.000 2.357 14 R HA 0.009 4.352 4.340 0.004 0.000 0.202 14 R C 0.327 176.640 176.300 0.022 0.000 1.047 14 R CA 0.342 56.496 56.100 0.091 0.000 1.034 14 R CB -0.139 30.192 30.300 0.052 0.000 0.875 14 R HN 0.281 nan 8.270 nan 0.000 0.473 15 R N 1.142 121.646 120.500 0.006 0.000 2.215 15 R HA 0.194 4.537 4.340 0.004 0.000 0.337 15 R C -2.493 173.719 176.300 -0.146 0.000 1.010 15 R CA -1.939 54.118 56.100 -0.072 0.000 0.871 15 R CB 1.191 31.472 30.300 -0.033 0.000 1.134 15 R HN -0.154 nan 8.270 nan 0.000 0.477 16 P HA 0.023 nan 4.420 nan 0.000 0.268 16 P C -0.588 176.533 177.300 -0.300 0.000 1.485 16 P CA -0.016 62.649 63.100 -0.726 0.000 1.102 16 P CB 0.686 31.621 31.700 -1.275 0.000 1.501 17 S N 3.583 119.231 115.700 -0.086 0.000 2.694 17 S HA 0.266 4.738 4.470 0.004 0.000 0.211 17 S C 0.480 175.097 174.600 0.029 0.000 1.328 17 S CA -0.740 57.451 58.200 -0.015 0.000 1.236 17 S CB -0.461 62.759 63.200 0.033 0.000 1.121 17 S HN 0.146 nan 8.310 nan 0.000 0.517 18 I N 2.754 123.325 120.570 0.002 0.000 2.618 18 I HA 0.074 4.246 4.170 0.004 0.000 0.284 18 I C 0.782 176.912 176.117 0.020 0.000 1.146 18 I CA 0.128 61.446 61.300 0.030 0.000 1.425 18 I CB 0.034 38.045 38.000 0.019 0.000 1.383 18 I HN 0.373 nan 8.210 nan 0.000 0.562 19 S N 9.137 124.855 115.700 0.030 0.000 2.552 19 S HA 0.086 4.558 4.470 0.004 0.000 0.289 19 S C -1.465 173.141 174.600 0.010 0.000 1.304 19 S CA -0.562 57.653 58.200 0.025 0.000 1.063 19 S CB 0.176 63.387 63.200 0.019 0.000 0.848 19 S HN 0.532 nan 8.310 nan 0.000 0.499 20 P HA 0.142 nan 4.420 nan 0.000 0.266 20 P C -0.355 176.955 177.300 0.017 0.000 1.381 20 P CA -0.199 62.912 63.100 0.018 0.000 0.940 20 P CB -0.125 31.581 31.700 0.010 0.000 1.435 21 N N 1.447 120.149 118.700 0.003 0.000 2.431 21 N HA -0.035 4.707 4.740 0.004 0.000 0.265 21 N C 0.703 176.213 175.510 -0.000 0.000 1.184 21 N CA 0.318 53.361 53.050 -0.011 0.000 0.943 21 N CB 0.283 38.750 38.487 -0.033 0.000 1.080 21 N HN -0.189 nan 8.380 nan 0.000 0.477 22 D N 2.330 122.734 120.400 0.007 0.000 2.277 22 D HA -0.066 4.576 4.640 0.004 0.000 0.208 22 D C -0.242 176.058 176.300 0.001 0.000 0.962 22 D CA 0.609 54.624 54.000 0.026 0.000 0.865 22 D CB 0.150 40.975 40.800 0.042 0.000 0.939 22 D HN 0.563 nan 8.370 nan 0.000 0.510 23 E N -1.185 118.998 120.200 -0.029 0.000 2.403 23 E HA -0.248 4.104 4.350 0.004 0.000 0.241 23 E C 1.029 177.610 176.600 -0.032 0.000 1.201 23 E CA 0.958 57.329 56.400 -0.048 0.000 0.721 23 E CB -1.759 27.895 29.700 -0.077 0.000 1.245 23 E HN 0.547 nan 8.360 nan 0.000 0.392 24 G N -1.666 107.122 108.800 -0.020 0.000 2.179 24 G HA2 -0.465 3.497 3.960 0.004 0.000 0.260 24 G HA3 -0.465 3.497 3.960 0.004 0.000 0.260 24 G C 1.325 176.244 174.900 0.031 0.000 0.977 24 G CA 0.535 45.632 45.100 -0.005 0.000 0.641 24 G HN 0.477 nan 8.290 nan 0.000 0.533 25 C N -0.036 119.287 119.300 0.040 0.000 2.429 25 C HA -0.031 4.432 4.460 0.004 0.000 0.277 25 C C 2.807 177.853 174.990 0.093 0.000 1.262 25 C CA 1.972 61.022 59.018 0.054 0.000 1.733 25 C CB -0.887 26.884 27.740 0.053 0.000 2.010 25 C HN 0.717 nan 8.230 nan 0.000 0.483 26 Q N -0.196 119.694 119.800 0.150 0.000 2.172 26 Q HA -0.165 4.178 4.340 0.004 0.000 0.200 26 Q C 2.320 178.543 176.000 0.372 0.000 0.964 26 Q CA 1.136 57.093 55.803 0.258 0.000 0.855 26 Q CB -0.130 28.847 28.738 0.398 0.000 0.918 26 Q HN 0.733 nan 8.270 nan 0.000 0.444 27 Q N 0.374 120.352 119.800 0.296 0.000 2.123 27 Q HA -0.110 4.232 4.340 0.004 0.000 0.199 27 Q C 2.295 178.403 176.000 0.180 0.000 0.966 27 Q CA 1.180 57.159 55.803 0.292 0.000 0.845 27 Q CB -0.194 28.604 28.738 0.100 0.000 0.907 27 Q HN 0.555 nan 8.270 nan 0.000 0.439 28 I N -1.952 118.680 120.570 0.104 0.000 2.394 28 I HA -0.182 3.991 4.170 0.004 0.000 0.251 28 I C 2.004 178.144 176.117 0.038 0.000 1.136 28 I CA 1.155 62.490 61.300 0.059 0.000 1.425 28 I CB -0.280 37.739 38.000 0.032 0.000 1.079 28 I HN 0.047 nan 8.210 nan 0.000 0.425 29 I N 2.034 122.627 120.570 0.038 0.000 2.179 29 I HA -0.223 3.950 4.170 0.004 0.000 0.242 29 I C 3.059 179.144 176.117 -0.054 0.000 1.088 29 I CA 1.395 62.679 61.300 -0.026 0.000 1.357 29 I CB -0.572 37.408 38.000 -0.033 0.000 1.051 29 I HN 0.331 nan 8.210 nan 0.000 0.409 30 A N 0.554 123.381 122.820 0.011 0.000 1.851 30 A HA -0.270 4.052 4.320 0.004 0.000 0.216 30 A C 2.199 179.793 177.584 0.017 0.000 1.195 30 A CA 1.970 53.991 52.037 -0.026 0.000 0.622 30 A CB -0.807 18.252 19.000 0.099 0.000 0.831 30 A HN 0.399 nan 8.150 nan 0.000 0.444 31 E N -0.960 119.288 120.200 0.080 0.000 2.086 31 E HA -0.291 4.062 4.350 0.004 0.000 0.205 31 E C 2.335 178.949 176.600 0.023 0.000 1.027 31 E CA 1.875 58.312 56.400 0.062 0.000 0.830 31 E CB -0.191 29.546 29.700 0.061 0.000 0.751 31 E HN 0.578 nan 8.360 nan 0.000 0.456 32 R N 0.478 120.975 120.500 -0.005 0.000 2.073 32 R HA -0.159 4.183 4.340 0.004 0.000 0.234 32 R C 2.383 178.648 176.300 -0.057 0.000 1.134 32 R CA 1.372 57.455 56.100 -0.030 0.000 0.952 32 R CB -0.279 29.991 30.300 -0.050 0.000 0.850 32 R HN 0.193 nan 8.270 nan 0.000 0.433 33 L N 0.390 121.531 121.223 -0.138 0.000 2.093 33 L HA -0.119 4.224 4.340 0.004 0.000 0.208 33 L C 2.530 179.425 176.870 0.042 0.000 1.085 33 L CA 1.320 56.017 54.840 -0.237 0.000 0.755 33 L CB -0.427 41.289 42.059 -0.572 0.000 0.904 33 L HN 0.358 nan 8.230 nan 0.000 0.435 34 E N 0.591 120.814 120.200 0.038 0.000 2.070 34 E HA -0.271 4.081 4.350 0.004 0.000 0.197 34 E C 2.065 178.727 176.600 0.104 0.000 1.004 34 E CA 1.452 57.905 56.400 0.087 0.000 0.805 34 E CB 0.106 29.843 29.700 0.062 0.000 0.744 34 E HN 0.336 nan 8.360 nan 0.000 0.451 35 K N -0.222 120.225 120.400 0.078 0.000 2.360 35 K HA -0.096 4.227 4.320 0.004 0.000 0.201 35 K C 1.369 178.030 176.600 0.101 0.000 1.046 35 K CA 0.620 56.951 56.287 0.074 0.000 0.945 35 K CB 0.075 32.605 32.500 0.050 0.000 0.750 35 K HN 0.220 nan 8.250 nan 0.000 0.464 36 L N -0.544 120.774 121.223 0.158 0.000 2.700 36 L HA 0.199 4.542 4.340 0.004 0.000 0.234 36 L C 0.900 177.942 176.870 0.286 0.000 1.156 36 L CA -0.023 54.943 54.840 0.210 0.000 0.946 36 L CB 0.621 42.828 42.059 0.247 0.000 1.216 36 L HN 0.326 nan 8.230 nan 0.000 0.493 37 G N -0.476 108.473 108.800 0.248 0.000 2.175 37 G HA2 -0.288 3.674 3.960 0.004 0.000 0.244 37 G HA3 -0.288 3.674 3.960 0.004 0.000 0.244 37 G C 0.175 175.190 174.900 0.192 0.000 0.982 37 G CA -0.515 44.708 45.100 0.205 0.000 0.641 37 G HN 0.191 nan 8.290 nan 0.000 0.527 38 F N 1.571 121.584 119.950 0.106 0.000 2.471 38 F HA 0.449 4.978 4.527 0.004 0.000 0.353 38 F C 1.313 177.084 175.800 -0.049 0.000 1.113 38 F CA -0.179 57.841 58.000 0.033 0.000 1.262 38 F CB 0.669 39.660 39.000 -0.014 0.000 1.146 38 F HN 0.099 nan 8.300 nan 0.000 0.578 39 Q N 3.325 123.146 119.800 0.035 0.000 2.304 39 Q HA 0.317 4.659 4.340 0.004 0.000 0.260 39 Q C -0.851 175.117 176.000 -0.054 0.000 0.965 39 Q CA -0.253 55.535 55.803 -0.026 0.000 0.898 39 Q CB 1.080 29.772 28.738 -0.077 0.000 1.196 39 Q HN 0.324 nan 8.270 nan 0.000 0.402 40 I N 2.481 123.003 120.570 -0.079 0.000 2.362 40 I HA 0.279 4.452 4.170 0.004 0.000 0.289 40 I C -0.295 175.690 176.117 -0.220 0.000 0.994 40 I CA -0.240 60.932 61.300 -0.213 0.000 1.158 40 I CB 1.392 39.253 38.000 -0.232 0.000 1.315 40 I HN 0.717 nan 8.210 nan 0.000 0.451 41 E N 6.075 126.127 120.200 -0.247 0.000 2.216 41 E HA 0.322 4.675 4.350 0.004 0.000 0.260 41 E C -1.690 174.861 176.600 -0.082 0.000 0.880 41 E CA -0.566 55.794 56.400 -0.066 0.000 0.765 41 E CB 1.312 31.095 29.700 0.138 0.000 1.174 41 E HN 0.440 nan 8.360 nan 0.000 0.417 42 W N 5.161 126.542 121.300 0.135 0.000 2.351 42 W HA 0.353 5.015 4.660 0.004 0.000 0.311 42 W C 0.308 176.910 176.519 0.138 0.000 1.168 42 W CA -0.636 56.785 57.345 0.127 0.000 1.200 42 W CB 1.110 30.627 29.460 0.095 0.000 1.221 42 W HN 0.361 nan 8.180 nan 0.000 0.519 43 M N 6.298 126.165 119.600 0.444 0.000 2.952 43 M HA 0.172 4.654 4.480 0.004 0.000 0.259 43 M C -2.428 174.103 176.300 0.385 0.000 1.306 43 M CA -1.579 53.937 55.300 0.361 0.000 0.626 43 M CB 0.531 33.276 32.600 0.242 0.000 1.423 43 M HN -0.055 nan 8.290 nan 0.000 0.459 44 P HA 0.208 nan 4.420 nan 0.000 0.271 44 P C -1.112 176.303 177.300 0.192 0.000 1.218 44 P CA 0.115 63.336 63.100 0.201 0.000 0.780 44 P CB 0.869 32.629 31.700 0.099 0.000 0.901 45 F N 3.302 123.173 119.950 -0.132 0.000 2.689 45 F HA 0.256 4.786 4.527 0.004 0.000 0.332 45 F C 0.477 176.177 175.800 -0.167 0.000 1.209 45 F CA -0.052 57.782 58.000 -0.276 0.000 1.028 45 F CB 0.795 39.379 39.000 -0.692 0.000 1.291 45 F HN 0.369 nan 8.300 nan 0.000 0.500 46 N N 2.313 120.651 118.700 -0.603 0.000 1.742 46 N HA -0.288 4.454 4.740 0.004 0.000 0.162 46 N C 0.196 175.578 175.510 -0.212 0.000 0.678 46 N CA 1.866 54.645 53.050 -0.451 0.000 1.210 46 N CB -0.731 37.465 38.487 -0.485 0.000 1.358 46 N HN 0.696 nan 8.380 nan 0.000 0.440 47 D N 1.008 121.322 120.400 -0.142 0.000 2.363 47 D HA 0.181 4.824 4.640 0.004 0.000 0.214 47 D C -0.186 176.090 176.300 -0.040 0.000 1.093 47 D CA 0.496 54.446 54.000 -0.083 0.000 0.837 47 D CB 0.149 40.908 40.800 -0.069 0.000 0.948 47 D HN 0.274 nan 8.370 nan 0.000 0.507 48 T N 1.021 115.565 114.554 -0.016 0.000 2.867 48 T HA 0.409 4.762 4.350 0.004 0.000 0.282 48 T C -0.277 174.464 174.700 0.069 0.000 1.000 48 T CA -0.584 61.539 62.100 0.037 0.000 1.042 48 T CB 2.130 71.037 68.868 0.065 0.000 0.973 48 T HN -0.132 nan 8.240 nan 0.000 0.465 49 L N 3.728 125.007 121.223 0.093 0.000 2.317 49 L HA 0.575 4.918 4.340 0.004 0.000 0.281 49 L C -0.604 176.399 176.870 0.222 0.000 1.024 49 L CA -0.331 54.598 54.840 0.147 0.000 0.810 49 L CB 0.994 43.119 42.059 0.110 0.000 1.240 49 L HN 0.555 nan 8.230 nan 0.000 0.427 50 N N 4.267 123.148 118.700 0.302 0.000 2.262 50 N HA 0.606 5.348 4.740 0.004 0.000 0.295 50 N C -1.811 173.920 175.510 0.367 0.000 1.161 50 N CA -0.508 52.719 53.050 0.296 0.000 0.767 50 N CB 2.711 41.349 38.487 0.252 0.000 1.499 50 N HN 0.449 nan 8.380 nan 0.000 0.476 51 L N 0.695 122.065 121.223 0.245 0.000 2.436 51 L HA 0.565 4.907 4.340 0.004 0.000 0.268 51 L C -1.741 175.222 176.870 0.155 0.000 0.974 51 L CA -0.590 54.290 54.840 0.067 0.000 0.826 51 L CB 2.170 44.161 42.059 -0.113 0.000 1.291 51 L HN 0.661 nan 8.230 nan 0.000 0.406 52 W N 7.096 128.314 121.300 -0.138 0.000 2.463 52 W HA 0.785 5.447 4.660 0.004 0.000 0.316 52 W C -1.574 174.886 176.519 -0.097 0.000 1.004 52 W CA -0.882 56.416 57.345 -0.078 0.000 1.309 52 W CB 1.777 31.209 29.460 -0.046 0.000 1.288 52 W HN 0.853 nan 8.180 nan 0.000 0.423 53 A N 5.902 128.503 122.820 -0.364 0.000 2.303 53 A HA 0.639 4.961 4.320 0.004 0.000 0.320 53 A C -1.121 176.273 177.584 -0.317 0.000 1.192 53 A CA -0.619 51.243 52.037 -0.292 0.000 0.821 53 A CB 1.240 20.122 19.000 -0.197 0.000 1.188 53 A HN 0.633 nan 8.150 nan 0.000 0.492 54 K N 1.647 121.906 120.400 -0.235 0.000 2.324 54 K HA 0.404 4.727 4.320 0.004 0.000 0.253 54 K C -1.387 175.069 176.600 -0.240 0.000 0.932 54 K CA -0.683 55.434 56.287 -0.283 0.000 0.799 54 K CB 1.822 34.100 32.500 -0.370 0.000 1.154 54 K HN 0.850 nan 8.250 nan 0.000 0.425 55 H N 1.316 120.087 119.070 -0.499 0.000 2.547 55 H HA 0.444 5.003 4.556 0.004 0.000 0.342 55 H C -0.197 175.039 175.328 -0.152 0.000 1.048 55 H CA 0.503 56.213 56.048 -0.563 0.000 1.204 55 H CB 1.534 30.644 29.762 -1.087 0.000 1.493 55 H HN 0.881 nan 8.280 nan 0.000 0.511 56 G N 2.684 111.227 108.800 -0.427 0.000 2.662 56 G HA2 -0.210 3.752 3.960 0.004 0.000 0.686 56 G HA3 -0.210 3.752 3.960 0.004 0.000 0.686 56 G C 0.321 175.134 174.900 -0.145 0.000 1.271 56 G CA -0.034 44.939 45.100 -0.212 0.000 0.816 56 G HN 0.849 nan 8.290 nan 0.000 0.608 57 T N -3.048 111.442 114.554 -0.106 0.000 3.144 57 T HA 0.648 5.000 4.350 0.004 0.000 0.290 57 T C 0.807 175.490 174.700 -0.029 0.000 0.966 57 T CA 1.181 63.241 62.100 -0.067 0.000 0.907 57 T CB -0.015 68.806 68.868 -0.078 0.000 1.152 57 T HN 2.051 nan 8.240 nan 0.000 0.532 58 S N 0.096 115.786 115.700 -0.016 0.000 2.704 58 S HA 0.679 5.152 4.470 0.004 0.000 0.296 58 S C -0.940 173.667 174.600 0.012 0.000 1.138 58 S CA -1.048 57.150 58.200 -0.004 0.000 0.875 58 S CB 1.868 65.061 63.200 -0.012 0.000 1.151 58 S HN 0.300 nan 8.310 nan 0.000 0.500 59 E N 1.797 121.997 120.200 0.001 0.000 2.373 59 E HA 0.360 4.712 4.350 0.004 0.000 0.263 59 E C -2.271 174.334 176.600 0.008 0.000 1.073 59 E CA -1.890 54.504 56.400 -0.010 0.000 0.894 59 E CB 0.258 29.937 29.700 -0.035 0.000 1.008 59 E HN 0.443 nan 8.360 nan 0.000 0.420 60 P HA 0.045 nan 4.420 nan 0.000 0.275 60 P C -0.809 176.488 177.300 -0.005 0.000 1.227 60 P CA -0.172 62.909 63.100 -0.031 0.000 0.781 60 P CB 0.713 32.436 31.700 0.038 0.000 0.906 61 V N 5.068 124.955 119.914 -0.044 0.000 2.350 61 V HA 0.274 4.396 4.120 0.004 0.000 0.276 61 V C 0.617 176.716 176.094 0.008 0.000 1.028 61 V CA -0.387 61.919 62.300 0.010 0.000 0.860 61 V CB 0.627 32.487 31.823 0.062 0.000 0.990 61 V HN 0.389 nan 8.190 nan 0.000 0.453 62 I N 4.843 125.413 120.570 0.001 0.000 2.330 62 I HA 0.596 4.768 4.170 0.004 0.000 0.286 62 I C 0.519 176.551 176.117 -0.141 0.000 1.025 62 I CA -0.189 61.077 61.300 -0.058 0.000 1.197 62 I CB 1.354 39.258 38.000 -0.160 0.000 1.358 62 I HN 0.650 nan 8.210 nan 0.000 0.467 63 A N 6.754 129.534 122.820 -0.065 0.000 2.290 63 A HA 0.712 5.034 4.320 0.004 0.000 0.310 63 A C -0.780 176.714 177.584 -0.150 0.000 1.202 63 A CA -0.308 51.727 52.037 -0.003 0.000 0.837 63 A CB 0.258 19.410 19.000 0.254 0.000 1.139 63 A HN 0.497 nan 8.150 nan 0.000 0.509 64 F N 1.614 121.590 119.950 0.044 0.000 2.420 64 F HA 0.528 5.058 4.527 0.004 0.000 0.352 64 F C 0.843 176.661 175.800 0.029 0.000 1.108 64 F CA 0.185 58.178 58.000 -0.012 0.000 1.162 64 F CB 1.434 40.376 39.000 -0.096 0.000 1.118 64 F HN 0.667 nan 8.300 nan 0.000 0.510 65 A N 2.249 125.192 122.820 0.204 0.000 2.355 65 A HA 0.966 5.289 4.320 0.004 0.000 0.324 65 A C -0.092 177.570 177.584 0.131 0.000 1.117 65 A CA -0.056 52.079 52.037 0.164 0.000 0.785 65 A CB 1.409 20.493 19.000 0.140 0.000 1.254 65 A HN 1.002 nan 8.150 nan 0.000 0.453 66 G N -0.028 108.853 108.800 0.135 0.000 2.430 66 G HA2 0.609 4.572 3.960 0.004 0.000 0.300 66 G HA3 0.609 4.572 3.960 0.004 0.000 0.300 66 G C -1.420 173.586 174.900 0.177 0.000 1.330 66 G CA -0.101 45.068 45.100 0.115 0.000 0.813 66 G HN 1.900 nan 8.290 nan 0.000 0.487 67 H N -2.926 116.192 119.070 0.080 0.000 2.851 67 H HA 0.706 5.264 4.556 0.004 0.000 0.372 67 H C 0.486 175.861 175.328 0.078 0.000 1.158 67 H CA -0.075 56.025 56.048 0.087 0.000 1.159 67 H CB 1.932 31.753 29.762 0.098 0.000 1.757 67 H HN 0.602 nan 8.280 nan 0.000 0.546 68 T N -1.502 113.159 114.554 0.178 0.000 3.040 68 T HA 0.048 4.401 4.350 0.004 0.000 0.250 68 T C 0.242 175.046 174.700 0.174 0.000 1.058 68 T CA -0.063 62.103 62.100 0.111 0.000 0.988 68 T CB -0.326 68.601 68.868 0.098 0.000 0.993 68 T HN 0.769 nan 8.240 nan 0.000 0.519 69 D N 2.318 122.894 120.400 0.293 0.000 2.313 69 D HA 0.379 5.021 4.640 0.004 0.000 0.247 69 D C 0.211 176.677 176.300 0.276 0.000 1.094 69 D CA -0.593 53.540 54.000 0.222 0.000 0.925 69 D CB 2.114 42.999 40.800 0.143 0.000 1.188 69 D HN 0.293 nan 8.370 nan 0.000 0.430 70 V N -1.535 118.487 119.914 0.180 0.000 3.001 70 V HA 0.616 4.739 4.120 0.004 0.000 0.314 70 V C 0.483 176.630 176.094 0.089 0.000 1.099 70 V CA -1.088 61.315 62.300 0.172 0.000 0.989 70 V CB 1.177 33.113 31.823 0.190 0.000 1.040 70 V HN 0.608 nan 8.190 nan 0.000 0.434 71 V N -0.674 119.245 119.914 0.010 0.000 3.133 71 V HA 0.573 4.696 4.120 0.004 0.000 0.305 71 V C -2.103 174.012 176.094 0.036 0.000 1.084 71 V CA -1.490 60.774 62.300 -0.059 0.000 1.089 71 V CB -0.144 31.506 31.823 -0.287 0.000 1.073 71 V HN 0.897 nan 8.190 nan 0.000 0.477 72 P HA 0.158 nan 4.420 nan 0.000 0.270 72 P C 0.915 178.284 177.300 0.115 0.000 1.227 72 P CA 0.516 63.668 63.100 0.087 0.000 0.788 72 P CB 0.296 32.034 31.700 0.064 0.000 0.926 73 T N -2.194 112.434 114.554 0.123 0.000 3.054 73 T HA 0.331 4.684 4.350 0.004 0.000 0.259 73 T C 0.981 175.864 174.700 0.305 0.000 1.092 73 T CA 0.473 62.658 62.100 0.143 0.000 1.121 73 T CB -0.972 67.804 68.868 -0.153 0.000 0.912 73 T HN 0.766 nan 8.240 nan 0.000 0.489 74 G N 1.651 110.566 108.800 0.192 0.000 2.693 74 G HA2 -0.149 3.814 3.960 0.004 0.000 0.226 74 G HA3 -0.149 3.814 3.960 0.004 0.000 0.226 74 G C -1.250 173.753 174.900 0.172 0.000 1.354 74 G CA -0.450 44.758 45.100 0.180 0.000 0.873 74 G HN 0.457 nan 8.290 nan 0.000 0.562 75 D N 1.244 121.736 120.400 0.154 0.000 2.472 75 D HA 0.250 4.893 4.640 0.004 0.000 0.248 75 D C 1.678 178.100 176.300 0.203 0.000 1.174 75 D CA 0.372 54.453 54.000 0.134 0.000 0.883 75 D CB 0.814 41.676 40.800 0.104 0.000 1.149 75 D HN 0.534 nan 8.370 nan 0.000 0.488 76 E N 1.594 121.860 120.200 0.110 0.000 2.268 76 E HA -0.162 4.190 4.350 0.004 0.000 0.195 76 E C 1.227 177.928 176.600 0.169 0.000 0.995 76 E CA 0.397 56.832 56.400 0.059 0.000 0.836 76 E CB 0.013 29.658 29.700 -0.092 0.000 0.763 76 E HN 0.421 nan 8.360 nan 0.000 0.491 77 N N 0.843 119.622 118.700 0.132 0.000 2.571 77 N HA -0.159 4.584 4.740 0.004 0.000 0.189 77 N C 1.211 176.798 175.510 0.128 0.000 1.154 77 N CA 0.655 53.772 53.050 0.111 0.000 0.907 77 N CB -0.126 38.401 38.487 0.067 0.000 0.977 77 N HN 0.213 nan 8.380 nan 0.000 0.449 78 Q N -1.219 118.691 119.800 0.184 0.000 2.432 78 Q HA 0.080 4.423 4.340 0.004 0.000 0.205 78 Q C -0.569 175.470 176.000 0.065 0.000 0.945 78 Q CA 0.177 56.039 55.803 0.098 0.000 0.924 78 Q CB 0.083 28.853 28.738 0.052 0.000 1.016 78 Q HN 0.399 nan 8.270 nan 0.000 0.503 79 W N 0.405 121.688 121.300 -0.030 0.000 2.315 79 W HA 0.105 4.767 4.660 0.003 0.000 0.316 79 W C 1.366 177.846 176.519 -0.066 0.000 1.211 79 W CA -0.316 57.003 57.345 -0.044 0.000 1.201 79 W CB 0.996 30.423 29.460 -0.055 0.000 1.184 79 W HN -0.010 nan 8.180 nan 0.000 0.544 80 S N 0.013 115.759 115.700 0.077 0.000 2.436 80 S HA 0.068 4.541 4.470 0.004 0.000 0.228 80 S C 0.616 175.189 174.600 -0.045 0.000 1.014 80 S CA 0.179 58.358 58.200 -0.034 0.000 0.950 80 S CB -0.089 63.019 63.200 -0.153 0.000 0.784 80 S HN 0.255 nan 8.310 nan 0.000 0.504 81 S N 2.610 118.318 115.700 0.012 0.000 2.513 81 S HA 0.616 5.088 4.470 0.004 0.000 0.299 81 S C -2.950 171.708 174.600 0.097 0.000 1.087 81 S CA -1.339 56.871 58.200 0.017 0.000 1.012 81 S CB 1.712 64.902 63.200 -0.017 0.000 1.044 81 S HN 0.102 nan 8.310 nan 0.000 0.485 82 P HA 0.171 nan 4.420 nan 0.000 0.268 82 P C -1.895 175.248 177.300 -0.263 0.000 1.204 82 P CA -1.170 61.872 63.100 -0.097 0.000 0.768 82 P CB 0.180 31.849 31.700 -0.052 0.000 0.842 83 P HA -0.089 nan 4.420 nan 0.000 0.222 83 P C 0.265 176.958 177.300 -1.010 0.000 1.147 83 P CA 1.517 63.845 63.100 -1.286 0.000 0.790 83 P CB -0.073 30.302 31.700 -2.209 0.000 0.780 84 F N -1.440 118.365 119.950 -0.242 0.000 2.668 84 F HA 0.289 4.818 4.527 0.003 0.000 0.301 84 F C 1.947 177.704 175.800 -0.072 0.000 1.106 84 F CA 0.030 57.950 58.000 -0.133 0.000 1.289 84 F CB -0.346 38.580 39.000 -0.124 0.000 1.006 84 F HN -0.214 nan 8.300 nan 0.000 0.535 85 S N 0.290 116.019 115.700 0.048 0.000 2.458 85 S HA 0.269 4.741 4.470 0.004 0.000 0.223 85 S C 1.594 176.229 174.600 0.059 0.000 1.019 85 S CA 0.636 58.867 58.200 0.052 0.000 0.937 85 S CB -0.161 63.055 63.200 0.028 0.000 0.788 85 S HN 0.388 nan 8.310 nan 0.000 0.511 86 A N 1.712 124.570 122.820 0.064 0.000 2.791 86 A HA -0.190 4.132 4.320 0.004 0.000 0.292 86 A C 0.066 177.704 177.584 0.089 0.000 1.487 86 A CA 0.581 52.666 52.037 0.079 0.000 0.760 86 A CB -2.120 16.921 19.000 0.067 0.000 1.031 86 A HN 0.575 nan 8.150 nan 0.000 0.503 87 E N -0.909 119.356 120.200 0.110 0.000 2.373 87 E HA 0.412 4.765 4.350 0.004 0.000 0.267 87 E C -0.008 176.691 176.600 0.166 0.000 1.032 87 E CA -0.073 56.394 56.400 0.112 0.000 0.889 87 E CB 0.712 30.465 29.700 0.088 0.000 0.984 87 E HN 0.577 nan 8.360 nan 0.000 0.425 88 I N 4.113 124.757 120.570 0.124 0.000 2.330 88 I HA 0.257 4.429 4.170 0.004 0.000 0.289 88 I C -0.266 175.931 176.117 0.133 0.000 1.001 88 I CA -0.248 61.134 61.300 0.136 0.000 1.193 88 I CB 0.634 38.681 38.000 0.079 0.000 1.345 88 I HN 0.278 nan 8.210 nan 0.000 0.461 89 I N 5.967 126.657 120.570 0.200 0.000 2.382 89 I HA 0.255 4.427 4.170 0.004 0.000 0.286 89 I C -0.597 175.610 176.117 0.149 0.000 1.002 89 I CA -0.521 60.862 61.300 0.138 0.000 1.135 89 I CB 1.211 39.258 38.000 0.079 0.000 1.288 89 I HN 0.568 nan 8.210 nan 0.000 0.448 90 D N 5.570 126.022 120.400 0.086 0.000 2.697 90 D HA -0.183 4.459 4.640 0.004 0.000 0.238 90 D C 1.114 177.452 176.300 0.064 0.000 1.152 90 D CA 1.520 55.559 54.000 0.066 0.000 0.666 90 D CB -1.042 39.796 40.800 0.062 0.000 1.037 90 D HN 1.135 nan 8.370 nan 0.000 0.423 91 G N -1.116 107.716 108.800 0.054 0.000 2.168 91 G HA2 -0.339 3.623 3.960 0.004 0.000 0.263 91 G HA3 -0.339 3.623 3.960 0.004 0.000 0.263 91 G C 0.281 175.192 174.900 0.018 0.000 0.977 91 G CA 0.760 45.880 45.100 0.033 0.000 0.659 91 G HN 0.401 nan 8.290 nan 0.000 0.533 92 M N -0.104 119.519 119.600 0.039 0.000 2.294 92 M HA 0.583 5.065 4.480 0.004 0.000 0.335 92 M C -0.294 175.979 176.300 -0.045 0.000 1.079 92 M CA -1.255 54.011 55.300 -0.057 0.000 0.982 92 M CB 1.501 34.038 32.600 -0.106 0.000 1.651 92 M HN 0.159 nan 8.290 nan 0.000 0.437 93 L N 5.007 126.156 121.223 -0.123 0.000 2.257 93 L HA 0.439 4.782 4.340 0.004 0.000 0.290 93 L C -1.630 175.137 176.870 -0.172 0.000 1.044 93 L CA -0.024 54.789 54.840 -0.046 0.000 0.810 93 L CB 0.234 42.280 42.059 -0.021 0.000 1.193 93 L HN 0.453 nan 8.230 nan 0.000 0.425 94 Y N 3.883 124.220 120.300 0.062 0.000 2.361 94 Y HA 0.783 5.335 4.550 0.004 0.000 0.332 94 Y C 0.918 176.882 175.900 0.107 0.000 1.101 94 Y CA 0.194 58.358 58.100 0.105 0.000 1.137 94 Y CB 2.047 40.583 38.460 0.127 0.000 1.207 94 Y HN 0.812 nan 8.280 nan 0.000 0.463 95 G N 1.827 110.800 108.800 0.289 0.000 2.376 95 G HA2 0.283 4.246 3.960 0.004 0.000 0.302 95 G HA3 0.283 4.246 3.960 0.004 0.000 0.302 95 G C -2.053 172.921 174.900 0.122 0.000 1.586 95 G CA -1.435 43.733 45.100 0.113 0.000 0.907 95 G HN 0.509 nan 8.290 nan 0.000 0.655 96 R N 0.413 120.818 120.500 -0.158 0.000 2.458 96 R HA 0.506 4.848 4.340 0.004 0.000 0.303 96 R C 1.473 177.816 176.300 0.071 0.000 1.013 96 R CA 1.626 57.709 56.100 -0.028 0.000 1.026 96 R CB 0.143 30.254 30.300 -0.314 0.000 0.948 96 R HN 2.397 nan 8.270 nan 0.000 0.417 97 G N 2.421 111.297 108.800 0.126 0.000 2.176 97 G HA2 -0.315 3.648 3.960 0.004 0.000 0.232 97 G HA3 -0.315 3.648 3.960 0.004 0.000 0.232 97 G C 0.887 175.827 174.900 0.067 0.000 0.986 97 G CA 0.424 45.589 45.100 0.108 0.000 0.643 97 G HN 0.861 nan 8.290 nan 0.000 0.522 98 A N 0.203 123.063 122.820 0.067 0.000 1.902 98 A HA 0.451 4.773 4.320 0.004 0.000 0.217 98 A C 2.668 180.256 177.584 0.006 0.000 1.181 98 A CA 2.900 54.954 52.037 0.029 0.000 0.623 98 A CB -0.600 18.410 19.000 0.016 0.000 0.818 98 A HN 1.740 nan 8.150 nan 0.000 0.443 99 A N -1.814 121.018 122.820 0.020 0.000 1.973 99 A HA 0.239 4.561 4.320 0.004 0.000 0.210 99 A C 0.679 178.274 177.584 0.019 0.000 1.200 99 A CA 0.992 53.030 52.037 0.001 0.000 0.707 99 A CB 0.176 19.173 19.000 -0.006 0.000 0.862 99 A HN 0.319 nan 8.150 nan 0.000 0.461 100 D N 0.319 120.760 120.400 0.068 0.000 2.432 100 D HA 0.452 5.095 4.640 0.004 0.000 0.265 100 D C -0.060 176.285 176.300 0.074 0.000 1.160 100 D CA -0.185 53.878 54.000 0.105 0.000 0.911 100 D CB 0.352 41.288 40.800 0.227 0.000 1.052 100 D HN 0.382 nan 8.370 nan 0.000 0.508 101 M N 0.507 120.035 119.600 -0.121 0.000 3.262 101 M HA 0.340 4.822 4.480 0.004 0.000 0.450 101 M C 0.301 176.527 176.300 -0.123 0.000 1.524 101 M CA -0.613 54.605 55.300 -0.138 0.000 0.770 101 M CB 0.843 33.310 32.600 -0.220 0.000 1.459 101 M HN -0.198 nan 8.290 nan 0.000 0.517 102 K N 1.222 121.581 120.400 -0.068 0.000 2.148 102 K HA 0.040 4.362 4.320 0.004 0.000 0.204 102 K C 1.982 178.561 176.600 -0.035 0.000 1.050 102 K CA 1.751 58.011 56.287 -0.045 0.000 0.942 102 K CB -0.121 32.379 32.500 -0.001 0.000 0.724 102 K HN 0.680 nan 8.250 nan 0.000 0.446 103 G N 1.502 110.289 108.800 -0.023 0.000 2.453 103 G HA2 -0.303 3.660 3.960 0.004 0.000 0.215 103 G HA3 -0.303 3.660 3.960 0.004 0.000 0.215 103 G C 1.631 176.525 174.900 -0.009 0.000 1.201 103 G CA 1.327 46.418 45.100 -0.015 0.000 0.784 103 G HN 0.420 nan 8.290 nan 0.000 0.545 104 S N 0.364 116.060 115.700 -0.007 0.000 2.402 104 S HA -0.008 4.464 4.470 0.004 0.000 0.229 104 S C 2.265 176.827 174.600 -0.063 0.000 1.021 104 S CA 1.152 59.374 58.200 0.036 0.000 0.974 104 S CB -0.312 62.925 63.200 0.061 0.000 0.800 104 S HN 0.172 nan 8.310 nan 0.000 0.484 105 L N 2.407 123.572 121.223 -0.096 0.000 2.012 105 L HA 0.053 4.396 4.340 0.004 0.000 0.210 105 L C 2.722 179.509 176.870 -0.138 0.000 1.073 105 L CA 1.825 56.586 54.840 -0.131 0.000 0.748 105 L CB -1.370 40.626 42.059 -0.105 0.000 0.891 105 L HN 0.357 nan 8.230 nan 0.000 0.431 106 A N -0.703 122.065 122.820 -0.087 0.000 1.902 106 A HA -0.121 4.202 4.320 0.004 0.000 0.217 106 A C 2.453 179.987 177.584 -0.084 0.000 1.181 106 A CA 1.905 53.895 52.037 -0.077 0.000 0.623 106 A CB -1.193 17.783 19.000 -0.040 0.000 0.818 106 A HN 0.579 nan 8.150 nan 0.000 0.443 107 A N -0.521 122.276 122.820 -0.038 0.000 1.908 107 A HA -0.162 4.161 4.320 0.004 0.000 0.218 107 A C 2.273 179.805 177.584 -0.087 0.000 1.181 107 A CA 1.922 53.983 52.037 0.040 0.000 0.627 107 A CB -0.544 18.594 19.000 0.231 0.000 0.818 107 A HN 0.545 nan 8.150 nan 0.000 0.445 108 M N -1.029 118.339 119.600 -0.386 0.000 2.175 108 M HA -0.033 4.450 4.480 0.004 0.000 0.264 108 M C 2.077 177.943 176.300 -0.724 0.000 1.063 108 M CA 1.301 56.052 55.300 -0.915 0.000 1.119 108 M CB -0.419 31.545 32.600 -1.060 0.000 1.377 108 M HN 0.393 nan 8.290 nan 0.000 0.415 109 I N -0.611 119.723 120.570 -0.393 0.000 2.202 109 I HA -0.219 3.954 4.170 0.004 0.000 0.242 109 I C 2.266 178.265 176.117 -0.197 0.000 1.091 109 I CA 0.928 62.061 61.300 -0.278 0.000 1.368 109 I CB -0.252 37.625 38.000 -0.205 0.000 1.058 109 I HN 0.022 nan 8.210 nan 0.000 0.410 110 V N 1.006 120.835 119.914 -0.142 0.000 2.490 110 V HA -0.263 3.859 4.120 0.004 0.000 0.250 110 V C 2.649 178.729 176.094 -0.023 0.000 1.061 110 V CA 1.790 64.048 62.300 -0.069 0.000 1.064 110 V CB -0.942 30.855 31.823 -0.044 0.000 0.670 110 V HN 0.474 nan 8.190 nan 0.000 0.461 111 A N 0.242 123.032 122.820 -0.051 0.000 1.877 111 A HA -0.136 4.186 4.320 0.004 0.000 0.216 111 A C 2.470 180.141 177.584 0.146 0.000 1.186 111 A CA 2.100 54.180 52.037 0.072 0.000 0.620 111 A CB -0.877 18.146 19.000 0.037 0.000 0.822 111 A HN 0.559 nan 8.150 nan 0.000 0.443 112 A N -0.224 122.602 122.820 0.010 0.000 1.908 112 A HA -0.214 4.109 4.320 0.004 0.000 0.218 112 A C 1.928 179.670 177.584 0.263 0.000 1.181 112 A CA 1.820 53.985 52.037 0.213 0.000 0.627 112 A CB -0.590 18.544 19.000 0.223 0.000 0.818 112 A HN 0.664 nan 8.150 nan 0.000 0.445 113 E N -0.668 119.621 120.200 0.148 0.000 2.047 113 E HA -0.167 4.185 4.350 0.004 0.000 0.191 113 E C 1.993 178.674 176.600 0.135 0.000 0.987 113 E CA 1.124 57.611 56.400 0.144 0.000 0.799 113 E CB -0.117 29.605 29.700 0.037 0.000 0.752 113 E HN 0.481 nan 8.360 nan 0.000 0.449 114 E N 0.091 120.373 120.200 0.135 0.000 2.152 114 E HA -0.148 4.205 4.350 0.004 0.000 0.192 114 E C 1.721 178.436 176.600 0.191 0.000 0.983 114 E CA 0.663 57.130 56.400 0.112 0.000 0.818 114 E CB -0.248 29.472 29.700 0.033 0.000 0.758 114 E HN 0.351 nan 8.360 nan 0.000 0.467 115 Y N 1.338 121.764 120.300 0.210 0.000 2.163 115 Y HA -0.224 4.328 4.550 0.004 0.000 0.288 115 Y C 2.313 178.232 175.900 0.032 0.000 1.136 115 Y CA 1.887 60.075 58.100 0.147 0.000 1.147 115 Y CB -0.144 38.342 38.460 0.043 0.000 0.987 115 Y HN -0.029 nan 8.280 nan 0.000 0.509 116 V N -0.752 119.206 119.914 0.073 0.000 2.667 116 V HA -0.163 3.959 4.120 0.004 0.000 0.252 116 V C 2.178 178.193 176.094 -0.131 0.000 1.065 116 V CA 2.056 64.287 62.300 -0.113 0.000 1.083 116 V CB -0.843 30.725 31.823 -0.425 0.000 0.692 116 V HN 0.394 nan 8.190 nan 0.000 0.468 117 K N 1.373 121.739 120.400 -0.057 0.000 2.002 117 K HA -0.061 4.262 4.320 0.004 0.000 0.209 117 K C 2.166 178.730 176.600 -0.059 0.000 1.048 117 K CA 1.859 58.124 56.287 -0.036 0.000 0.930 117 K CB -0.593 31.908 32.500 0.001 0.000 0.714 117 K HN 0.538 nan 8.250 nan 0.000 0.438 118 A N 0.758 123.524 122.820 -0.090 0.000 2.066 118 A HA -0.038 4.284 4.320 0.004 0.000 0.218 118 A C 0.495 177.980 177.584 -0.165 0.000 1.157 118 A CA 1.004 52.973 52.037 -0.113 0.000 0.670 118 A CB -0.085 18.852 19.000 -0.104 0.000 0.804 118 A HN 0.449 nan 8.150 nan 0.000 0.453 119 N N -0.407 118.159 118.700 -0.223 0.000 2.703 119 N HA 0.134 4.877 4.740 0.004 0.000 0.283 119 N C -2.442 173.071 175.510 0.004 0.000 1.851 119 N CA -0.910 52.035 53.050 -0.175 0.000 0.826 119 N CB 1.117 39.358 38.487 -0.411 0.000 1.239 119 N HN 0.224 nan 8.380 nan 0.000 0.495 120 P HA -0.108 nan 4.420 nan 0.000 0.219 120 P C 0.124 177.449 177.300 0.043 0.000 1.146 120 P CA 1.282 64.415 63.100 0.055 0.000 0.808 120 P CB 0.184 31.903 31.700 0.030 0.000 0.779 121 N N -1.025 117.666 118.700 -0.014 0.000 2.380 121 N HA 0.057 4.799 4.740 0.004 0.000 0.255 121 N C 0.009 175.473 175.510 -0.078 0.000 1.158 121 N CA -0.485 52.514 53.050 -0.086 0.000 0.878 121 N CB -0.610 37.848 38.487 -0.049 0.000 1.138 121 N HN 0.410 nan 8.380 nan 0.000 0.509 122 H N -0.368 118.746 119.070 0.073 0.000 3.016 122 H HA 0.060 4.619 4.556 0.004 0.000 0.345 122 H C 0.020 175.402 175.328 0.090 0.000 1.066 122 H CA -0.104 56.014 56.048 0.116 0.000 1.390 122 H CB 0.633 30.543 29.762 0.246 0.000 1.344 122 H HN -0.046 nan 8.280 nan 0.000 0.605 123 K N 2.129 122.638 120.400 0.182 0.000 2.168 123 K HA 0.374 4.696 4.320 0.004 0.000 0.258 123 K C 0.865 177.609 176.600 0.240 0.000 1.010 123 K CA 0.009 56.366 56.287 0.118 0.000 0.929 123 K CB 0.775 33.328 32.500 0.089 0.000 0.998 123 K HN 1.035 nan 8.250 nan 0.000 0.479 124 G N 0.473 109.356 108.800 0.139 0.000 2.698 124 G HA2 -0.230 3.732 3.960 0.004 0.000 0.233 124 G HA3 -0.230 3.732 3.960 0.004 0.000 0.233 124 G C -0.902 174.128 174.900 0.217 0.000 1.352 124 G CA -0.613 44.573 45.100 0.144 0.000 0.879 124 G HN 0.519 nan 8.290 nan 0.000 0.567 125 T N 0.451 115.089 114.554 0.140 0.000 2.879 125 T HA 0.600 4.953 4.350 0.004 0.000 0.290 125 T C 0.146 174.862 174.700 0.027 0.000 0.993 125 T CA -0.304 61.865 62.100 0.115 0.000 0.975 125 T CB 1.239 70.128 68.868 0.036 0.000 0.981 125 T HN 0.648 nan 8.240 nan 0.000 0.439 126 I N 2.865 123.435 120.570 -0.001 0.000 2.336 126 I HA 0.731 4.903 4.170 0.004 0.000 0.292 126 I C 0.247 176.372 176.117 0.014 0.000 0.991 126 I CA -0.596 60.677 61.300 -0.045 0.000 1.227 126 I CB 1.240 39.193 38.000 -0.078 0.000 1.366 126 I HN 0.712 nan 8.210 nan 0.000 0.466 127 A N 6.867 129.677 122.820 -0.017 0.000 2.515 127 A HA 0.931 5.254 4.320 0.004 0.000 0.296 127 A C -1.420 176.166 177.584 0.002 0.000 1.094 127 A CA -0.534 51.398 52.037 -0.173 0.000 0.718 127 A CB 1.655 20.250 19.000 -0.674 0.000 1.307 127 A HN 0.606 nan 8.150 nan 0.000 0.408 128 L N 0.863 122.048 121.223 -0.064 0.000 2.381 128 L HA 0.576 4.919 4.340 0.004 0.000 0.274 128 L C -0.925 176.046 176.870 0.168 0.000 0.988 128 L CA -0.162 54.727 54.840 0.081 0.000 0.824 128 L CB 1.914 43.971 42.059 -0.003 0.000 1.263 128 L HN 0.677 nan 8.230 nan 0.000 0.410 129 L N 5.375 126.774 121.223 0.293 0.000 2.316 129 L HA 0.644 4.986 4.340 0.004 0.000 0.280 129 L C -1.221 175.777 176.870 0.214 0.000 1.006 129 L CA -0.227 54.828 54.840 0.358 0.000 0.836 129 L CB 0.896 43.175 42.059 0.366 0.000 1.221 129 L HN 0.561 nan 8.230 nan 0.000 0.418 130 I N 3.829 124.511 120.570 0.187 0.000 2.447 130 I HA 0.320 4.492 4.170 0.004 0.000 0.287 130 I C -0.128 176.096 176.117 0.179 0.000 1.023 130 I CA -0.264 61.130 61.300 0.157 0.000 1.083 130 I CB 2.291 40.358 38.000 0.112 0.000 1.245 130 I HN 0.423 nan 8.210 nan 0.000 0.434 131 T N 2.164 116.830 114.554 0.186 0.000 2.945 131 T HA 0.297 4.650 4.350 0.004 0.000 0.286 131 T C 0.787 175.598 174.700 0.185 0.000 1.025 131 T CA -0.370 61.838 62.100 0.181 0.000 1.039 131 T CB 1.450 70.412 68.868 0.158 0.000 1.068 131 T HN 0.675 nan 8.240 nan 0.000 0.497 132 S N 1.562 117.355 115.700 0.156 0.000 2.557 132 S HA 0.250 4.723 4.470 0.004 0.000 0.223 132 S C -0.074 174.589 174.600 0.104 0.000 0.969 132 S CA -0.326 57.955 58.200 0.136 0.000 0.927 132 S CB 0.057 63.323 63.200 0.110 0.000 0.806 132 S HN 0.659 nan 8.310 nan 0.000 0.489 133 D N 0.906 121.361 120.400 0.091 0.000 2.381 133 D HA 0.220 4.863 4.640 0.004 0.000 0.245 133 D C 0.231 176.547 176.300 0.026 0.000 1.297 133 D CA -0.168 53.861 54.000 0.048 0.000 0.931 133 D CB 1.267 42.092 40.800 0.042 0.000 1.334 133 D HN 0.162 nan 8.370 nan 0.000 0.535 134 E N 2.059 122.227 120.200 -0.053 0.000 2.330 134 E HA 0.016 4.369 4.350 0.004 0.000 0.200 134 E C 0.680 177.213 176.600 -0.112 0.000 0.922 134 E CA 0.336 56.675 56.400 -0.102 0.000 0.935 134 E CB 0.557 30.091 29.700 -0.276 0.000 0.917 134 E HN 0.413 nan 8.360 nan 0.000 0.491 135 E N 0.621 120.729 120.200 -0.153 0.000 2.216 135 E HA 0.036 4.388 4.350 0.004 0.000 0.192 135 E C 1.154 177.746 176.600 -0.013 0.000 0.988 135 E CA 0.583 56.937 56.400 -0.077 0.000 0.834 135 E CB 0.450 30.105 29.700 -0.075 0.000 0.772 135 E HN 0.213 nan 8.360 nan 0.000 0.479 136 A N 0.511 123.329 122.820 -0.002 0.000 3.711 136 A HA 0.200 4.522 4.320 0.004 0.000 0.185 136 A C 1.921 179.523 177.584 0.029 0.000 1.697 136 A CA 0.354 52.400 52.037 0.014 0.000 1.787 136 A CB -0.749 18.257 19.000 0.010 0.000 1.545 136 A HN 0.022 nan 8.150 nan 0.000 0.553 137 T N -0.187 114.382 114.554 0.026 0.000 2.665 137 T HA 0.032 4.385 4.350 0.004 0.000 0.268 137 T C 1.114 175.838 174.700 0.040 0.000 1.035 137 T CA 3.031 65.150 62.100 0.031 0.000 1.151 137 T CB -0.787 68.093 68.868 0.020 0.000 0.862 137 T HN 2.019 nan 8.240 nan 0.000 0.438 138 A N -0.468 122.372 122.820 0.032 0.000 2.872 138 A HA -0.235 4.087 4.320 0.004 0.000 0.273 138 A C 1.302 178.866 177.584 -0.033 0.000 1.442 138 A CA 1.859 53.912 52.037 0.026 0.000 0.801 138 A CB -2.014 17.039 19.000 0.089 0.000 1.031 138 A HN 0.570 nan 8.150 nan 0.000 0.582 139 K N -0.141 120.251 120.400 -0.013 0.000 2.211 139 K HA 0.094 4.416 4.320 0.004 0.000 0.201 139 K C 0.638 177.236 176.600 -0.005 0.000 1.052 139 K CA 1.243 57.514 56.287 -0.027 0.000 0.973 139 K CB 0.188 32.702 32.500 0.023 0.000 0.766 139 K HN 0.539 nan 8.250 nan 0.000 0.466 140 D N -0.304 120.130 120.400 0.057 0.000 2.463 140 D HA 0.159 4.802 4.640 0.004 0.000 0.224 140 D C 0.653 177.017 176.300 0.108 0.000 1.174 140 D CA 0.104 54.191 54.000 0.145 0.000 0.829 140 D CB 0.858 41.792 40.800 0.224 0.000 0.993 140 D HN 0.218 nan 8.370 nan 0.000 0.497 141 G N 0.161 108.989 108.800 0.046 0.000 3.374 141 G HA2 0.015 3.977 3.960 0.004 0.000 0.200 141 G HA3 0.015 3.977 3.960 0.004 0.000 0.200 141 G C 1.223 176.146 174.900 0.039 0.000 1.801 141 G CA 0.138 45.278 45.100 0.066 0.000 0.842 141 G HN 0.019 nan 8.290 nan 0.000 0.688 142 T N 1.062 115.623 114.554 0.012 0.000 2.759 142 T HA -0.161 4.192 4.350 0.004 0.000 0.269 142 T C 2.326 176.961 174.700 -0.109 0.000 1.042 142 T CA 1.390 63.494 62.100 0.008 0.000 1.140 142 T CB -0.181 68.761 68.868 0.123 0.000 0.864 142 T HN 0.175 nan 8.240 nan 0.000 0.455 143 I N 0.845 121.239 120.570 -0.293 0.000 2.226 143 I HA -0.145 4.027 4.170 0.004 0.000 0.245 143 I C 2.202 178.188 176.117 -0.220 0.000 1.100 143 I CA 1.470 62.551 61.300 -0.365 0.000 1.374 143 I CB -0.439 37.169 38.000 -0.654 0.000 1.057 143 I HN 0.286 nan 8.210 nan 0.000 0.413 144 H N -0.357 118.560 119.070 -0.255 0.000 2.353 144 H HA -0.117 4.442 4.556 0.004 0.000 0.300 144 H C 2.118 177.313 175.328 -0.220 0.000 1.090 144 H CA 2.380 58.263 56.048 -0.274 0.000 1.327 144 H CB -0.438 29.153 29.762 -0.285 0.000 1.383 144 H HN 0.187 nan 8.280 nan 0.000 0.508 145 V N -0.330 119.418 119.914 -0.277 0.000 2.427 145 V HA -0.206 3.916 4.120 0.004 0.000 0.248 145 V C 2.568 178.434 176.094 -0.379 0.000 1.051 145 V CA 1.443 63.547 62.300 -0.328 0.000 1.048 145 V CB -0.436 31.293 31.823 -0.156 0.000 0.666 145 V HN 0.342 nan 8.190 nan 0.000 0.456 146 V N -0.356 119.384 119.914 -0.289 0.000 2.307 146 V HA -0.237 3.886 4.120 0.004 0.000 0.245 146 V C 2.380 178.319 176.094 -0.259 0.000 1.045 146 V CA 1.965 64.109 62.300 -0.262 0.000 1.024 146 V CB -0.538 31.191 31.823 -0.157 0.000 0.651 146 V HN 0.585 nan 8.190 nan 0.000 0.449 147 E N -0.217 119.827 120.200 -0.259 0.000 2.110 147 E HA -0.192 4.161 4.350 0.004 0.000 0.193 147 E C 2.273 178.715 176.600 -0.263 0.000 0.988 147 E CA 1.809 58.070 56.400 -0.231 0.000 0.804 147 E CB -0.179 29.389 29.700 -0.220 0.000 0.745 147 E HN 0.596 nan 8.360 nan 0.000 0.458 148 T N 1.232 115.564 114.554 -0.371 0.000 2.737 148 T HA -0.086 4.267 4.350 0.004 0.000 0.265 148 T C 1.933 176.473 174.700 -0.266 0.000 1.038 148 T CA 0.692 62.591 62.100 -0.336 0.000 1.144 148 T CB -0.134 68.469 68.868 -0.442 0.000 0.866 148 T HN 0.092 nan 8.240 nan 0.000 0.434 149 L N 0.205 121.232 121.223 -0.325 0.000 2.046 149 L HA -0.079 4.264 4.340 0.004 0.000 0.208 149 L C 2.713 179.462 176.870 -0.202 0.000 1.077 149 L CA 1.388 56.044 54.840 -0.306 0.000 0.747 149 L CB -0.566 41.224 42.059 -0.450 0.000 0.896 149 L HN 0.294 nan 8.230 nan 0.000 0.432 150 M N -0.585 118.901 119.600 -0.189 0.000 2.159 150 M HA -0.164 4.318 4.480 0.004 0.000 0.263 150 M C 2.433 178.669 176.300 -0.106 0.000 1.063 150 M CA 1.741 56.961 55.300 -0.133 0.000 1.110 150 M CB -0.396 32.131 32.600 -0.121 0.000 1.374 150 M HN 0.308 nan 8.290 nan 0.000 0.411 151 A N 0.890 123.641 122.820 -0.115 0.000 2.070 151 A HA -0.152 4.171 4.320 0.004 0.000 0.220 151 A C 1.891 179.434 177.584 -0.068 0.000 1.159 151 A CA 1.421 53.406 52.037 -0.086 0.000 0.656 151 A CB -0.589 18.356 19.000 -0.091 0.000 0.800 151 A HN 0.644 nan 8.150 nan 0.000 0.453 152 R N -1.230 119.225 120.500 -0.075 0.000 2.586 152 R HA 0.167 4.510 4.340 0.004 0.000 0.336 152 R C -0.991 175.280 176.300 -0.048 0.000 1.060 152 R CA 0.244 56.313 56.100 -0.052 0.000 1.079 152 R CB -0.346 29.927 30.300 -0.045 0.000 1.317 152 R HN 0.156 nan 8.270 nan 0.000 0.568 153 D N 1.450 121.815 120.400 -0.058 0.000 2.751 153 D HA -0.197 4.446 4.640 0.004 0.000 0.233 153 D C -0.616 175.657 176.300 -0.046 0.000 1.149 153 D CA 1.262 55.231 54.000 -0.051 0.000 0.682 153 D CB -0.588 40.190 40.800 -0.036 0.000 1.068 153 D HN 0.671 nan 8.370 nan 0.000 0.429 154 E N 0.348 120.512 120.200 -0.060 0.000 2.266 154 E HA 0.213 4.566 4.350 0.004 0.000 0.277 154 E C -0.021 176.546 176.600 -0.056 0.000 1.018 154 E CA -0.599 55.778 56.400 -0.037 0.000 0.840 154 E CB 0.774 30.458 29.700 -0.026 0.000 1.082 154 E HN -0.156 nan 8.360 nan 0.000 0.395 155 K N 3.498 123.887 120.400 -0.018 0.000 2.123 155 K HA 0.482 4.805 4.320 0.004 0.000 0.259 155 K C -0.376 176.221 176.600 -0.004 0.000 0.960 155 K CA -0.625 55.641 56.287 -0.035 0.000 0.872 155 K CB 1.292 33.769 32.500 -0.039 0.000 1.079 155 K HN 0.508 nan 8.250 nan 0.000 0.440 156 I N 1.988 122.534 120.570 -0.041 0.000 2.418 156 I HA 0.137 4.310 4.170 0.004 0.000 0.287 156 I C 1.010 177.068 176.117 -0.098 0.000 1.008 156 I CA -0.379 60.913 61.300 -0.014 0.000 1.104 156 I CB 1.938 39.939 38.000 0.001 0.000 1.264 156 I HN 0.550 nan 8.210 nan 0.000 0.438 157 T N 4.158 118.606 114.554 -0.178 0.000 2.770 157 T HA 0.012 4.365 4.350 0.004 0.000 0.258 157 T C -0.122 174.306 174.700 -0.453 0.000 1.039 157 T CA 1.346 63.189 62.100 -0.428 0.000 1.143 157 T CB -0.081 68.353 68.868 -0.723 0.000 0.866 157 T HN 0.322 nan 8.240 nan 0.000 0.428 158 Y N -0.599 119.680 120.300 -0.035 0.000 2.499 158 Y HA 0.648 5.201 4.550 0.004 0.000 0.347 158 Y C -0.351 175.508 175.900 -0.068 0.000 0.987 158 Y CA -2.202 55.865 58.100 -0.054 0.000 1.044 158 Y CB 1.532 39.945 38.460 -0.078 0.000 1.245 158 Y HN 0.134 nan 8.280 nan 0.000 0.461 159 C N 4.327 123.697 119.300 0.116 0.000 2.701 159 C HA 0.749 5.212 4.460 0.004 0.000 0.336 159 C C -1.216 173.797 174.990 0.037 0.000 1.123 159 C CA -0.714 58.325 59.018 0.035 0.000 1.326 159 C CB 0.361 28.116 27.740 0.025 0.000 1.833 159 C HN 0.843 nan 8.230 nan 0.000 0.473 160 M N 6.984 126.592 119.600 0.014 0.000 2.078 160 M HA 0.629 5.112 4.480 0.004 0.000 0.320 160 M C -1.329 175.066 176.300 0.159 0.000 0.969 160 M CA -0.294 55.075 55.300 0.115 0.000 0.929 160 M CB 1.064 33.758 32.600 0.157 0.000 1.504 160 M HN 0.422 nan 8.290 nan 0.000 0.419 161 V N 5.066 125.075 119.914 0.158 0.000 2.383 161 V HA 0.520 4.643 4.120 0.004 0.000 0.275 161 V C 1.119 177.315 176.094 0.170 0.000 1.036 161 V CA -0.391 61.996 62.300 0.146 0.000 0.889 161 V CB 0.947 32.842 31.823 0.119 0.000 0.985 161 V HN 1.000 nan 8.190 nan 0.000 0.459 162 G N 3.653 112.526 108.800 0.123 0.000 3.474 162 G HA2 0.113 4.075 3.960 0.004 0.000 0.269 162 G HA3 0.113 4.075 3.960 0.004 0.000 0.269 162 G C 0.319 175.264 174.900 0.074 0.000 1.339 162 G CA -0.308 44.861 45.100 0.115 0.000 1.258 162 G HN 0.631 nan 8.290 nan 0.000 0.560 163 E N 1.700 121.953 120.200 0.088 0.000 2.398 163 E HA 0.094 4.446 4.350 0.004 0.000 0.263 163 E C -2.206 174.393 176.600 -0.001 0.000 1.046 163 E CA -1.725 54.716 56.400 0.068 0.000 0.908 163 E CB 1.192 30.957 29.700 0.107 0.000 0.963 163 E HN 0.143 nan 8.360 nan 0.000 0.431 164 P HA -0.034 nan 4.420 nan 0.000 0.263 164 P C 0.383 177.634 177.300 -0.082 0.000 1.247 164 P CA 0.359 63.405 63.100 -0.091 0.000 0.876 164 P CB 0.194 31.859 31.700 -0.058 0.000 0.928 165 S N 1.058 116.678 115.700 -0.132 0.000 2.511 165 S HA 0.100 4.572 4.470 0.004 0.000 0.214 165 S C 0.769 175.355 174.600 -0.023 0.000 0.997 165 S CA -0.135 58.040 58.200 -0.041 0.000 0.908 165 S CB -0.170 63.050 63.200 0.033 0.000 0.803 165 S HN 0.263 nan 8.310 nan 0.000 0.504 166 S N 1.569 117.224 115.700 -0.075 0.000 2.548 166 S HA 0.683 5.155 4.470 0.004 0.000 0.277 166 S C 1.140 175.733 174.600 -0.012 0.000 1.315 166 S CA -0.104 58.089 58.200 -0.013 0.000 1.050 166 S CB 1.405 64.591 63.200 -0.024 0.000 0.918 166 S HN 0.597 nan 8.310 nan 0.000 0.497 167 A N 3.751 126.576 122.820 0.008 0.000 1.884 167 A HA 0.227 4.550 4.320 0.004 0.000 0.212 167 A C 1.762 179.345 177.584 -0.003 0.000 1.265 167 A CA 0.572 52.609 52.037 0.000 0.000 0.626 167 A CB -0.158 18.847 19.000 0.007 0.000 0.943 167 A HN 0.695 nan 8.150 nan 0.000 0.466 168 K N -1.345 119.058 120.400 0.004 0.000 2.325 168 K HA 0.221 4.543 4.320 0.004 0.000 0.203 168 K C -0.282 176.320 176.600 0.003 0.000 1.128 168 K CA 0.136 56.424 56.287 0.001 0.000 0.931 168 K CB 0.420 32.921 32.500 0.002 0.000 1.125 168 K HN 0.307 nan 8.250 nan 0.000 0.487 169 N N 1.013 119.720 118.700 0.013 0.000 2.272 169 N HA 0.167 4.910 4.740 0.004 0.000 0.305 169 N C -1.282 174.250 175.510 0.035 0.000 1.103 169 N CA -0.621 52.439 53.050 0.017 0.000 0.791 169 N CB 1.975 40.472 38.487 0.017 0.000 1.356 169 N HN -0.106 nan 8.380 nan 0.000 0.486 170 L N 1.360 122.604 121.223 0.036 0.000 2.578 170 L HA 0.118 4.460 4.340 0.004 0.000 0.279 170 L C 1.392 178.343 176.870 0.135 0.000 1.227 170 L CA 1.519 56.403 54.840 0.074 0.000 0.900 170 L CB -0.454 41.642 42.059 0.062 0.000 1.144 170 L HN 0.935 nan 8.230 nan 0.000 0.496 171 G N 2.541 111.513 108.800 0.285 0.000 2.175 171 G HA2 -0.311 3.652 3.960 0.004 0.000 0.244 171 G HA3 -0.311 3.652 3.960 0.004 0.000 0.244 171 G C 0.624 175.611 174.900 0.145 0.000 0.982 171 G CA 0.574 45.832 45.100 0.263 0.000 0.641 171 G HN 0.871 nan 8.290 nan 0.000 0.527 172 D N -0.135 120.340 120.400 0.126 0.000 2.277 172 D HA 0.236 4.878 4.640 0.004 0.000 0.208 172 D C 0.923 177.266 176.300 0.073 0.000 0.962 172 D CA 1.059 55.100 54.000 0.069 0.000 0.865 172 D CB 0.138 40.965 40.800 0.044 0.000 0.939 172 D HN 0.553 nan 8.370 nan 0.000 0.510 173 V N 0.317 120.306 119.914 0.124 0.000 2.789 173 V HA 0.461 4.583 4.120 0.004 0.000 0.311 173 V C -0.702 175.505 176.094 0.187 0.000 1.073 173 V CA -1.027 61.340 62.300 0.111 0.000 0.921 173 V CB 2.707 34.578 31.823 0.079 0.000 1.009 173 V HN -0.087 nan 8.190 nan 0.000 0.426 174 V N 4.593 124.584 119.914 0.128 0.000 2.588 174 V HA 0.513 4.636 4.120 0.004 0.000 0.304 174 V C -0.432 175.722 176.094 0.100 0.000 1.042 174 V CA -1.014 61.380 62.300 0.157 0.000 0.877 174 V CB 2.278 34.151 31.823 0.085 0.000 0.996 174 V HN 0.755 nan 8.190 nan 0.000 0.425 175 K N 4.481 124.953 120.400 0.120 0.000 2.234 175 K HA 0.360 4.683 4.320 0.004 0.000 0.282 175 K C 0.295 176.942 176.600 0.078 0.000 1.039 175 K CA -0.265 56.070 56.287 0.080 0.000 0.928 175 K CB 0.871 33.434 32.500 0.106 0.000 1.039 175 K HN 0.799 nan 8.250 nan 0.000 0.470 176 N N 0.790 119.485 118.700 -0.008 0.000 2.299 176 N HA 0.144 4.886 4.740 0.004 0.000 0.246 176 N C 0.123 175.518 175.510 -0.192 0.000 1.254 176 N CA -0.342 52.688 53.050 -0.032 0.000 0.879 176 N CB 1.132 39.577 38.487 -0.070 0.000 1.214 176 N HN 0.647 nan 8.380 nan 0.000 0.510 177 G N -0.190 108.386 108.800 -0.373 0.000 2.313 177 G HA2 0.439 4.402 3.960 0.004 0.000 0.296 177 G HA3 0.439 4.402 3.960 0.004 0.000 0.296 177 G C -2.112 172.315 174.900 -0.788 0.000 1.356 177 G CA -0.961 43.556 45.100 -0.971 0.000 0.833 177 G HN 0.295 nan 8.290 nan 0.000 0.552 178 R N -0.394 119.645 120.500 -0.769 0.000 2.604 178 R HA 0.390 4.733 4.340 0.004 0.000 0.261 178 R C -0.423 175.764 176.300 -0.189 0.000 1.080 178 R CA -0.870 55.081 56.100 -0.248 0.000 0.917 178 R CB 1.652 31.862 30.300 -0.149 0.000 1.252 178 R HN 0.658 nan 8.270 nan 0.000 0.456 179 R N 0.466 120.869 120.500 -0.160 0.000 2.694 179 R HA 0.202 4.544 4.340 0.004 0.000 0.268 179 R C 0.519 176.584 176.300 -0.391 0.000 1.061 179 R CA 0.374 56.221 56.100 -0.423 0.000 1.133 179 R CB 0.646 30.779 30.300 -0.279 0.000 1.020 179 R HN 0.708 nan 8.270 nan 0.000 0.475 180 G N -0.028 108.354 108.800 -0.696 0.000 2.572 180 G HA2 0.221 4.183 3.960 0.004 0.000 0.261 180 G HA3 0.221 4.183 3.960 0.004 0.000 0.261 180 G C -0.789 173.923 174.900 -0.314 0.000 1.197 180 G CA -0.220 44.429 45.100 -0.752 0.000 0.870 180 G HN 0.385 nan 8.290 nan 0.000 0.548 181 S N -0.295 115.392 115.700 -0.021 0.000 2.672 181 S HA 0.597 5.070 4.470 0.004 0.000 0.291 181 S C -1.008 173.720 174.600 0.212 0.000 1.145 181 S CA -0.697 57.578 58.200 0.124 0.000 1.013 181 S CB 0.680 63.914 63.200 0.058 0.000 1.017 181 S HN 0.613 nan 8.310 nan 0.000 0.487 182 I N 3.694 124.396 120.570 0.220 0.000 2.686 182 I HA 0.581 4.753 4.170 0.004 0.000 0.295 182 I C -1.204 175.005 176.117 0.155 0.000 1.114 182 I CA -0.207 61.203 61.300 0.183 0.000 1.038 182 I CB 2.366 40.440 38.000 0.124 0.000 1.238 182 I HN 0.570 nan 8.210 nan 0.000 0.420 183 T N 5.160 119.794 114.554 0.135 0.000 2.841 183 T HA 0.549 4.901 4.350 0.004 0.000 0.285 183 T C -0.207 174.361 174.700 -0.222 0.000 0.991 183 T CA -0.530 61.541 62.100 -0.048 0.000 0.966 183 T CB 1.542 70.388 68.868 -0.037 0.000 0.962 183 T HN 0.743 nan 8.240 nan 0.000 0.438 184 G N 2.354 110.645 108.800 -0.848 0.000 2.335 184 G HA2 0.464 4.427 3.960 0.004 0.000 0.316 184 G HA3 0.464 4.427 3.960 0.004 0.000 0.316 184 G C -0.410 173.897 174.900 -0.988 0.000 1.129 184 G CA -0.674 43.607 45.100 -1.365 0.000 0.899 184 G HN 0.655 nan 8.290 nan 0.000 0.448 185 N N 1.957 120.300 118.700 -0.595 0.000 2.546 185 N HA 0.217 4.960 4.740 0.004 0.000 0.238 185 N C -1.251 174.165 175.510 -0.156 0.000 0.984 185 N CA -0.413 52.488 53.050 -0.249 0.000 0.935 185 N CB 2.466 41.020 38.487 0.111 0.000 1.122 185 N HN 0.325 nan 8.380 nan 0.000 0.510 186 L N 3.105 124.135 121.223 -0.322 0.000 2.313 186 L HA 0.464 4.807 4.340 0.004 0.000 0.283 186 L C -1.512 175.254 176.870 -0.175 0.000 1.013 186 L CA -0.592 54.160 54.840 -0.147 0.000 0.816 186 L CB 0.652 42.638 42.059 -0.122 0.000 1.236 186 L HN 0.323 nan 8.230 nan 0.000 0.419 187 Y N 6.007 126.360 120.300 0.088 0.000 2.338 187 Y HA 0.501 5.053 4.550 0.004 0.000 0.328 187 Y C -0.322 175.639 175.900 0.101 0.000 0.965 187 Y CA -0.946 57.232 58.100 0.130 0.000 1.208 187 Y CB 1.337 39.873 38.460 0.127 0.000 1.132 187 Y HN 0.318 nan 8.280 nan 0.000 0.469 188 I N 5.105 125.782 120.570 0.177 0.000 2.315 188 I HA 0.162 4.335 4.170 0.004 0.000 0.291 188 I C 0.034 176.228 176.117 0.129 0.000 1.006 188 I CA -0.929 60.446 61.300 0.126 0.000 1.265 188 I CB 0.964 38.996 38.000 0.055 0.000 1.387 188 I HN 0.622 nan 8.210 nan 0.000 0.475 189 Q N 4.023 123.890 119.800 0.112 0.000 2.212 189 Q HA 0.481 4.824 4.340 0.004 0.000 0.238 189 Q C 0.629 176.667 176.000 0.064 0.000 0.955 189 Q CA -0.500 55.354 55.803 0.085 0.000 0.906 189 Q CB 1.077 29.851 28.738 0.059 0.000 1.215 189 Q HN 0.864 nan 8.270 nan 0.000 0.478 190 G N 1.407 110.239 108.800 0.054 0.000 2.246 190 G HA2 -0.254 3.708 3.960 0.004 0.000 0.273 190 G HA3 -0.254 3.708 3.960 0.004 0.000 0.273 190 G C 0.168 175.095 174.900 0.045 0.000 1.055 190 G CA 0.426 45.552 45.100 0.043 0.000 0.851 190 G HN 0.844 nan 8.290 nan 0.000 0.500 191 I N -1.863 118.736 120.570 0.048 0.000 2.212 191 I HA 0.615 4.787 4.170 0.004 0.000 0.285 191 I C -0.017 176.122 176.117 0.037 0.000 1.116 191 I CA -0.461 60.866 61.300 0.046 0.000 1.644 191 I CB -0.222 37.806 38.000 0.048 0.000 1.485 191 I HN 0.187 nan 8.210 nan 0.000 0.728 198 P HA 0.572 nan 4.420 nan 0.000 0.276 198 P C -0.506 176.710 177.300 -0.141 0.000 1.252 198 P CA 0.489 63.459 63.100 -0.218 0.000 0.802 198 P CB 0.544 31.997 31.700 -0.412 0.000 1.035 199 H N -1.169 117.895 119.070 -0.011 0.000 2.827 199 H HA -0.102 4.457 4.556 0.004 0.000 0.330 199 H C 0.811 176.126 175.328 -0.021 0.000 1.236 199 H CA 0.022 56.064 56.048 -0.009 0.000 1.165 199 H CB -1.789 27.975 29.762 0.003 0.000 1.532 199 H HN 0.258 nan 8.280 nan 0.000 0.434 200 L N -0.478 120.774 121.223 0.049 0.000 2.201 200 L HA -0.100 4.243 4.340 0.004 0.000 0.212 200 L C 2.619 179.433 176.870 -0.094 0.000 1.105 200 L CA 1.129 55.950 54.840 -0.033 0.000 0.775 200 L CB -0.239 41.772 42.059 -0.080 0.000 0.913 200 L HN 0.655 nan 8.230 nan 0.000 0.440 201 A N -0.040 122.752 122.820 -0.046 0.000 2.015 201 A HA -0.157 4.166 4.320 0.004 0.000 0.219 201 A C 2.004 179.660 177.584 0.119 0.000 1.163 201 A CA 1.135 53.159 52.037 -0.023 0.000 0.646 201 A CB -0.271 18.765 19.000 0.060 0.000 0.806 201 A HN 0.454 nan 8.150 nan 0.000 0.448 202 E N 0.068 120.317 120.200 0.082 0.000 2.502 202 E HA -0.047 4.306 4.350 0.004 0.000 0.194 202 E C 0.189 176.845 176.600 0.092 0.000 1.062 202 E CA -0.311 56.139 56.400 0.083 0.000 0.867 202 E CB -0.217 29.505 29.700 0.036 0.000 0.888 202 E HN 0.623 nan 8.360 nan 0.000 0.510 203 N N 1.855 120.610 118.700 0.092 0.000 2.411 203 N HA -0.048 4.695 4.740 0.004 0.000 0.261 203 N C -1.919 173.661 175.510 0.117 0.000 1.248 203 N CA -1.128 51.976 53.050 0.091 0.000 0.885 203 N CB 0.874 39.407 38.487 0.075 0.000 1.062 203 N HN -0.237 nan 8.380 nan 0.000 0.471 204 P HA -0.073 nan 4.420 nan 0.000 0.220 204 P C 0.969 178.309 177.300 0.067 0.000 1.148 204 P CA 1.052 64.196 63.100 0.073 0.000 0.803 204 P CB 0.167 31.903 31.700 0.060 0.000 0.782 205 I N -1.735 118.880 120.570 0.076 0.000 2.394 205 I HA -0.231 3.941 4.170 0.004 0.000 0.251 205 I C 2.450 178.615 176.117 0.080 0.000 1.136 205 I CA 1.306 62.645 61.300 0.064 0.000 1.425 205 I CB -0.737 37.298 38.000 0.059 0.000 1.079 205 I HN 0.043 nan 8.210 nan 0.000 0.425 206 H N 1.809 120.886 119.070 0.011 0.000 2.357 206 H HA -0.100 4.459 4.556 0.004 0.000 0.301 206 H C 2.137 177.462 175.328 -0.006 0.000 1.082 206 H CA 1.737 57.787 56.048 0.005 0.000 1.342 206 H CB 0.122 29.892 29.762 0.014 0.000 1.389 206 H HN 0.101 nan 8.280 nan 0.000 0.511 207 K N -0.200 120.184 120.400 -0.026 0.000 2.097 207 K HA -0.043 4.280 4.320 0.004 0.000 0.205 207 K C 2.375 178.907 176.600 -0.113 0.000 1.050 207 K CA 0.853 57.086 56.287 -0.089 0.000 0.938 207 K CB -0.076 32.444 32.500 0.034 0.000 0.718 207 K HN 0.347 nan 8.250 nan 0.000 0.442 208 A N 1.628 124.421 122.820 -0.046 0.000 1.902 208 A HA -0.144 4.178 4.320 0.004 0.000 0.217 208 A C 2.374 179.957 177.584 -0.001 0.000 1.181 208 A CA 1.905 53.941 52.037 -0.002 0.000 0.623 208 A CB -0.648 18.359 19.000 0.012 0.000 0.818 208 A HN 0.336 nan 8.150 nan 0.000 0.443 209 A N -0.397 122.373 122.820 -0.083 0.000 1.898 209 A HA 0.015 4.338 4.320 0.004 0.000 0.216 209 A C 2.163 179.628 177.584 -0.198 0.000 1.181 209 A CA 1.383 53.354 52.037 -0.110 0.000 0.620 209 A CB -0.562 18.380 19.000 -0.096 0.000 0.819 209 A HN 0.463 nan 8.150 nan 0.000 0.442 210 L N -1.801 119.226 121.223 -0.327 0.000 2.017 210 L HA -0.180 4.162 4.340 0.004 0.000 0.208 210 L C 2.490 179.024 176.870 -0.560 0.000 1.073 210 L CA 1.831 56.406 54.840 -0.442 0.000 0.745 210 L CB -0.594 41.135 42.059 -0.550 0.000 0.894 210 L HN 0.557 nan 8.230 nan 0.000 0.432 211 F N 0.355 119.873 119.950 -0.719 0.000 2.126 211 F HA -0.242 4.288 4.527 0.004 0.000 0.299 211 F C 2.157 177.805 175.800 -0.252 0.000 1.096 211 F CA 1.521 59.238 58.000 -0.472 0.000 1.255 211 F CB -0.211 38.629 39.000 -0.267 0.000 0.997 211 F HN -0.111 nan 8.300 nan 0.000 0.479 212 L N 0.264 121.282 121.223 -0.343 0.000 2.093 212 L HA -0.217 4.125 4.340 0.004 0.000 0.208 212 L C 2.663 179.330 176.870 -0.337 0.000 1.085 212 L CA 1.612 56.218 54.840 -0.391 0.000 0.755 212 L CB -0.733 41.241 42.059 -0.142 0.000 0.904 212 L HN 0.347 nan 8.230 nan 0.000 0.435 213 Q N 0.033 119.682 119.800 -0.252 0.000 2.119 213 Q HA -0.260 4.083 4.340 0.004 0.000 0.201 213 Q C 1.863 177.745 176.000 -0.196 0.000 0.972 213 Q CA 1.945 57.639 55.803 -0.182 0.000 0.847 213 Q CB -0.398 28.261 28.738 -0.132 0.000 0.903 213 Q HN 0.470 nan 8.270 nan 0.000 0.433 214 E N -0.140 119.915 120.200 -0.242 0.000 2.072 214 E HA -0.153 4.200 4.350 0.004 0.000 0.190 214 E C 1.886 178.320 176.600 -0.276 0.000 0.982 214 E CA 0.916 57.202 56.400 -0.189 0.000 0.803 214 E CB -0.074 29.581 29.700 -0.075 0.000 0.755 214 E HN 0.431 nan 8.360 nan 0.000 0.453 215 L N 1.012 121.937 121.223 -0.497 0.000 2.046 215 L HA -0.137 4.205 4.340 0.004 0.000 0.208 215 L C 2.473 179.207 176.870 -0.227 0.000 1.077 215 L CA 2.403 56.951 54.840 -0.486 0.000 0.747 215 L CB -0.636 40.879 42.059 -0.906 0.000 0.896 215 L HN 0.267 nan 8.230 nan 0.000 0.432 216 T N -5.169 109.259 114.554 -0.210 0.000 3.085 216 T HA -0.066 4.287 4.350 0.004 0.000 0.263 216 T C 1.456 176.116 174.700 -0.066 0.000 1.127 216 T CA 1.074 63.117 62.100 -0.096 0.000 1.103 216 T CB -0.816 67.996 68.868 -0.094 0.000 0.921 216 T HN 0.544 nan 8.240 nan 0.000 0.510 217 T N -2.727 111.770 114.554 -0.096 0.000 2.990 217 T HA 0.224 4.577 4.350 0.004 0.000 0.250 217 T C 0.405 175.024 174.700 -0.135 0.000 1.041 217 T CA -0.646 61.399 62.100 -0.092 0.000 1.010 217 T CB -0.666 68.151 68.868 -0.084 0.000 1.003 217 T HN 0.361 nan 8.240 nan 0.000 0.499 218 Y N 3.103 123.206 120.300 -0.329 0.000 2.632 218 Y HA 0.219 4.772 4.550 0.004 0.000 0.329 218 Y C 0.525 176.062 175.900 -0.606 0.000 1.174 218 Y CA -0.517 57.266 58.100 -0.527 0.000 1.469 218 Y CB 0.329 38.303 38.460 -0.810 0.000 1.242 218 Y HN 0.191 nan 8.280 nan 0.000 0.540 219 Q N 5.559 124.719 119.800 -1.066 0.000 2.331 219 Q HA 0.069 4.412 4.340 0.004 0.000 0.257 219 Q C -0.369 175.101 176.000 -0.884 0.000 0.957 219 Q CA -0.382 54.999 55.803 -0.702 0.000 0.923 219 Q CB 0.508 29.002 28.738 -0.407 0.000 1.212 219 Q HN 1.018 nan 8.270 nan 0.000 0.443 220 W N 2.780 123.921 121.300 -0.266 0.000 2.494 220 W HA -0.048 4.615 4.660 0.004 0.000 0.286 220 W C 0.238 176.717 176.519 -0.066 0.000 1.218 220 W CA 0.424 57.718 57.345 -0.084 0.000 1.313 220 W CB 0.488 29.986 29.460 0.063 0.000 1.105 220 W HN 0.671 nan 8.180 nan 0.000 0.561 221 D N -3.802 116.684 120.400 0.144 0.000 2.725 221 D HA 0.156 4.799 4.640 0.004 0.000 0.292 221 D C -0.542 175.793 176.300 0.057 0.000 1.288 221 D CA -0.875 53.179 54.000 0.091 0.000 0.784 221 D CB 0.643 41.524 40.800 0.135 0.000 1.308 221 D HN -0.250 nan 8.370 nan 0.000 0.429 222 K N 0.299 120.727 120.400 0.047 0.000 2.493 222 K HA 0.455 4.777 4.320 0.004 0.000 0.207 222 K C 0.832 177.468 176.600 0.060 0.000 1.033 222 K CA 0.150 56.458 56.287 0.036 0.000 1.161 222 K CB 0.260 32.768 32.500 0.013 0.000 0.873 222 K HN 0.660 nan 8.250 nan 0.000 0.491 223 G N 2.634 111.489 108.800 0.091 0.000 2.578 223 G HA2 -0.380 3.582 3.960 0.004 0.000 0.275 223 G HA3 -0.380 3.582 3.960 0.004 0.000 0.275 223 G C -0.300 174.677 174.900 0.127 0.000 1.271 223 G CA 0.354 45.529 45.100 0.126 0.000 0.941 223 G HN 0.574 nan 8.290 nan 0.000 0.564 224 N N -2.887 115.893 118.700 0.134 0.000 3.373 224 N HA 0.231 4.974 4.740 0.004 0.000 0.275 224 N C 0.559 176.047 175.510 -0.037 0.000 1.489 224 N CA 0.362 53.460 53.050 0.079 0.000 0.872 224 N CB 0.031 38.618 38.487 0.167 0.000 1.555 224 N HN 0.584 nan 8.380 nan 0.000 0.500 225 E N -0.800 119.274 120.200 -0.210 0.000 2.172 225 E HA -0.230 4.123 4.350 0.004 0.000 0.213 225 E C 0.373 176.592 176.600 -0.635 0.000 1.051 225 E CA 2.340 58.406 56.400 -0.556 0.000 0.860 225 E CB -0.392 28.651 29.700 -1.094 0.000 0.755 225 E HN 0.540 nan 8.360 nan 0.000 0.462 226 F N -2.053 117.805 119.950 -0.154 0.000 2.717 226 F HA 0.222 4.752 4.527 0.004 0.000 0.295 226 F C 0.355 175.818 175.800 -0.560 0.000 1.117 226 F CA -0.058 57.702 58.000 -0.400 0.000 1.361 226 F CB 0.516 39.164 39.000 -0.587 0.000 1.112 226 F HN -0.179 nan 8.300 nan 0.000 0.594 227 F N 0.840 120.850 119.950 0.100 0.000 2.578 227 F HA 0.483 5.013 4.527 0.004 0.000 0.311 227 F C -2.354 173.460 175.800 0.024 0.000 1.094 227 F CA -3.272 54.758 58.000 0.048 0.000 0.923 227 F CB 1.250 40.277 39.000 0.045 0.000 1.230 227 F HN -0.355 nan 8.300 nan 0.000 0.450 228 P HA 0.192 nan 4.420 nan 0.000 0.271 228 P C -2.740 174.643 177.300 0.137 0.000 1.244 228 P CA -1.244 61.938 63.100 0.136 0.000 0.793 228 P CB -0.116 31.645 31.700 0.101 0.000 0.984 229 P HA 0.081 nan 4.420 nan 0.000 0.269 229 P C -0.170 177.194 177.300 0.107 0.000 1.215 229 P CA 0.251 63.413 63.100 0.103 0.000 0.780 229 P CB -0.246 31.505 31.700 0.086 0.000 0.898 230 T N 1.527 116.156 114.554 0.124 0.000 2.908 230 T HA 0.237 4.589 4.350 0.004 0.000 0.301 230 T C 0.416 175.207 174.700 0.152 0.000 1.019 230 T CA 0.278 62.442 62.100 0.107 0.000 1.152 230 T CB -0.448 68.484 68.868 0.107 0.000 0.966 230 T HN 0.476 nan 8.240 nan 0.000 0.540 231 S N 3.751 119.506 115.700 0.092 0.000 2.472 231 S HA 0.693 5.165 4.470 0.004 0.000 0.303 231 S C -0.705 173.948 174.600 0.089 0.000 1.099 231 S CA -1.073 57.196 58.200 0.115 0.000 1.077 231 S CB 1.222 64.473 63.200 0.085 0.000 1.031 231 S HN 0.656 nan 8.310 nan 0.000 0.487 232 L N 2.722 124.041 121.223 0.160 0.000 2.322 232 L HA 0.575 4.918 4.340 0.004 0.000 0.281 232 L C -0.525 176.425 176.870 0.133 0.000 1.014 232 L CA -0.347 54.588 54.840 0.158 0.000 0.815 232 L CB 1.627 43.857 42.059 0.285 0.000 1.247 232 L HN 0.923 nan 8.230 nan 0.000 0.421 233 Q N 5.161 125.040 119.800 0.132 0.000 2.353 233 Q HA 0.363 4.706 4.340 0.004 0.000 0.268 233 Q C -1.409 174.670 176.000 0.132 0.000 1.045 233 Q CA -0.936 54.931 55.803 0.106 0.000 0.811 233 Q CB 2.034 30.824 28.738 0.087 0.000 1.305 233 Q HN 0.557 nan 8.270 nan 0.000 0.447 234 I N 3.910 124.536 120.570 0.094 0.000 2.322 234 I HA 0.134 4.306 4.170 0.004 0.000 0.292 234 I C 0.942 177.099 176.117 0.067 0.000 1.060 234 I CA 0.174 61.531 61.300 0.094 0.000 1.309 234 I CB 0.159 38.189 38.000 0.050 0.000 1.415 234 I HN 0.841 nan 8.210 nan 0.000 0.492 235 A N 6.839 129.695 122.820 0.060 0.000 1.878 235 A HA 0.119 4.442 4.320 0.004 0.000 0.213 235 A C 0.841 178.445 177.584 0.033 0.000 1.192 235 A CA 0.845 52.906 52.037 0.040 0.000 0.619 235 A CB 0.112 19.128 19.000 0.026 0.000 0.837 235 A HN 0.734 nan 8.150 nan 0.000 0.446 236 N N -1.263 117.441 118.700 0.006 0.000 2.331 236 N HA 0.542 5.284 4.740 0.004 0.000 0.280 236 N C -1.813 173.687 175.510 -0.017 0.000 1.155 236 N CA -0.274 52.793 53.050 0.029 0.000 0.822 236 N CB 2.045 40.590 38.487 0.097 0.000 1.619 236 N HN 0.156 nan 8.380 nan 0.000 0.476 237 I N 1.172 121.772 120.570 0.051 0.000 2.499 237 I HA 0.272 4.445 4.170 0.004 0.000 0.288 237 I C -0.832 175.380 176.117 0.157 0.000 1.048 237 I CA -0.533 60.794 61.300 0.046 0.000 1.062 237 I CB 2.116 40.130 38.000 0.022 0.000 1.238 237 I HN 0.348 nan 8.210 nan 0.000 0.426 238 H N 5.782 124.908 119.070 0.094 0.000 3.018 238 H HA 0.741 5.299 4.556 0.004 0.000 0.334 238 H C -1.975 173.416 175.328 0.105 0.000 0.983 238 H CA -0.449 55.672 56.048 0.122 0.000 1.363 238 H CB 2.002 31.877 29.762 0.188 0.000 1.668 238 H HN 0.766 nan 8.280 nan 0.000 0.513 239 A N 3.199 125.822 122.820 -0.329 0.000 2.427 239 A HA 0.691 5.014 4.320 0.004 0.000 0.298 239 A C -0.084 177.296 177.584 -0.339 0.000 1.036 239 A CA -0.079 51.826 52.037 -0.221 0.000 0.701 239 A CB 1.379 20.344 19.000 -0.057 0.000 1.250 239 A HN 1.226 nan 8.150 nan 0.000 0.412 240 G N 0.349 109.009 108.800 -0.233 0.000 2.712 240 G HA2 0.156 4.118 3.960 0.004 0.000 0.686 240 G HA3 0.156 4.118 3.960 0.004 0.000 0.686 240 G C 0.186 175.021 174.900 -0.109 0.000 1.181 240 G CA 0.066 45.087 45.100 -0.132 0.000 0.762 240 G HN 1.187 nan 8.290 nan 0.000 0.641 241 T N 0.254 114.804 114.554 -0.006 0.000 3.044 241 T HA 0.450 4.802 4.350 0.004 0.000 0.250 241 T C 1.809 176.531 174.700 0.037 0.000 1.081 241 T CA 1.931 64.061 62.100 0.050 0.000 1.040 241 T CB -0.201 68.697 68.868 0.049 0.000 0.962 241 T HN 2.493 nan 8.240 nan 0.000 0.506 242 G N 1.640 110.446 108.800 0.010 0.000 2.186 242 G HA2 -0.060 3.902 3.960 0.004 0.000 0.130 242 G HA3 -0.060 3.902 3.960 0.004 0.000 0.130 242 G C 0.099 175.004 174.900 0.009 0.000 1.031 242 G CA 0.145 45.252 45.100 0.012 0.000 0.697 242 G HN 0.940 nan 8.290 nan 0.000 0.494 247 I N 6.427 127.003 120.570 0.010 0.000 2.471 247 I HA 0.352 4.525 4.170 0.004 0.000 0.286 247 I C -1.403 174.722 176.117 0.015 0.000 1.079 247 I CA -1.921 59.385 61.300 0.010 0.000 1.398 247 I CB 1.013 39.019 38.000 0.011 0.000 1.403 247 I HN 0.456 nan 8.210 nan 0.000 0.530 248 P HA 0.227 nan 4.420 nan 0.000 0.275 248 P C 0.155 177.475 177.300 0.034 0.000 1.227 248 P CA -0.380 62.734 63.100 0.023 0.000 0.781 248 P CB 1.240 32.946 31.700 0.010 0.000 0.906 249 A N 2.912 125.759 122.820 0.045 0.000 1.975 249 A HA 0.026 4.349 4.320 0.004 0.000 0.215 249 A C 0.815 178.440 177.584 0.069 0.000 1.170 249 A CA 0.891 52.957 52.037 0.050 0.000 0.656 249 A CB -0.144 18.883 19.000 0.045 0.000 0.821 249 A HN 0.648 nan 8.150 nan 0.000 0.449 250 E N -0.977 119.279 120.200 0.093 0.000 2.288 250 E HA 0.498 4.850 4.350 0.004 0.000 0.268 250 E C -1.820 174.857 176.600 0.128 0.000 0.885 250 E CA -0.886 55.593 56.400 0.131 0.000 0.767 250 E CB 2.122 31.944 29.700 0.204 0.000 1.220 250 E HN 0.183 nan 8.360 nan 0.000 0.427 251 L N 2.683 123.977 121.223 0.118 0.000 2.296 251 L HA 0.360 4.703 4.340 0.004 0.000 0.286 251 L C -1.438 175.490 176.870 0.095 0.000 1.023 251 L CA -0.623 54.273 54.840 0.093 0.000 0.812 251 L CB 0.682 42.772 42.059 0.050 0.000 1.223 251 L HN 0.476 nan 8.230 nan 0.000 0.421 252 Y N 5.989 126.249 120.300 -0.067 0.000 2.331 252 Y HA 0.705 5.258 4.550 0.005 0.000 0.338 252 Y C -0.986 174.828 175.900 -0.143 0.000 0.992 252 Y CA -0.950 56.995 58.100 -0.258 0.000 1.121 252 Y CB 0.995 39.281 38.460 -0.290 0.000 1.184 252 Y HN 0.567 nan 8.280 nan 0.000 0.469 253 I N 6.515 126.645 120.570 -0.734 0.000 2.436 253 I HA 0.317 4.490 4.170 0.004 0.000 0.289 253 I C -0.835 174.797 176.117 -0.808 0.000 1.010 253 I CA -0.785 60.195 61.300 -0.534 0.000 1.098 253 I CB 1.946 39.876 38.000 -0.117 0.000 1.266 253 I HN 0.541 nan 8.210 nan 0.000 0.434 254 Q N 6.896 126.298 119.800 -0.663 0.000 2.316 254 Q HA 0.582 4.925 4.340 0.004 0.000 0.264 254 Q C -1.710 174.211 176.000 -0.132 0.000 0.987 254 Q CA -0.692 54.826 55.803 -0.474 0.000 0.852 254 Q CB 1.981 30.512 28.738 -0.344 0.000 1.287 254 Q HN 0.570 nan 8.270 nan 0.000 0.448 255 F N 0.946 120.816 119.950 -0.133 0.000 2.599 255 F HA 0.670 5.200 4.527 0.004 0.000 0.311 255 F C -1.300 174.493 175.800 -0.010 0.000 1.076 255 F CA -1.214 56.756 58.000 -0.050 0.000 0.937 255 F CB 1.377 40.365 39.000 -0.020 0.000 1.282 255 F HN 0.452 nan 8.300 nan 0.000 0.460 256 N N 1.852 120.672 118.700 0.200 0.000 2.258 256 N HA 0.683 5.426 4.740 0.004 0.000 0.299 256 N C -2.177 173.439 175.510 0.176 0.000 1.047 256 N CA -0.484 52.644 53.050 0.130 0.000 0.814 256 N CB 1.755 40.287 38.487 0.075 0.000 1.413 256 N HN 0.733 nan 8.380 nan 0.000 0.478 257 L N 2.676 123.981 121.223 0.137 0.000 2.296 257 L HA 0.553 4.896 4.340 0.004 0.000 0.286 257 L C -0.020 176.911 176.870 0.102 0.000 1.023 257 L CA -0.643 54.223 54.840 0.043 0.000 0.812 257 L CB 1.430 43.391 42.059 -0.164 0.000 1.223 257 L HN 0.402 nan 8.230 nan 0.000 0.421 258 R N 3.649 124.192 120.500 0.071 0.000 2.204 258 R HA 0.340 4.683 4.340 0.004 0.000 0.341 258 R C -0.992 175.334 176.300 0.043 0.000 1.035 258 R CA -0.419 55.713 56.100 0.052 0.000 0.887 258 R CB 0.400 30.713 30.300 0.021 0.000 1.114 258 R HN 0.601 nan 8.270 nan 0.000 0.473 259 Y N -0.393 119.808 120.300 -0.164 0.000 2.509 259 Y HA 0.652 5.205 4.550 0.004 0.000 0.341 259 Y C 0.398 176.110 175.900 -0.314 0.000 1.038 259 Y CA -1.446 56.529 58.100 -0.209 0.000 1.089 259 Y CB 0.900 39.231 38.460 -0.214 0.000 1.241 259 Y HN 0.546 nan 8.280 nan 0.000 0.468 260 C N -0.120 119.029 119.300 -0.252 0.000 2.547 260 C HA 0.551 5.013 4.460 0.004 0.000 0.411 260 C C 1.784 176.608 174.990 -0.276 0.000 1.424 260 C CA 0.232 58.887 59.018 -0.604 0.000 1.848 260 C CB 1.133 28.546 27.740 -0.546 0.000 2.062 260 C HN 1.076 nan 8.230 nan 0.000 0.504 261 T N -1.119 113.277 114.554 -0.264 0.000 3.007 261 T HA -0.078 4.275 4.350 0.004 0.000 0.270 261 T C 1.148 175.888 174.700 0.067 0.000 1.107 261 T CA 1.490 63.574 62.100 -0.027 0.000 1.118 261 T CB -0.478 68.442 68.868 0.087 0.000 0.889 261 T HN 0.790 nan 8.240 nan 0.000 0.506 262 E N 1.459 121.710 120.200 0.084 0.000 2.204 262 E HA 0.013 4.366 4.350 0.004 0.000 0.195 262 E C 1.303 177.970 176.600 0.111 0.000 0.990 262 E CA 0.695 57.158 56.400 0.105 0.000 0.821 262 E CB -0.359 29.408 29.700 0.112 0.000 0.750 262 E HN 0.708 nan 8.360 nan 0.000 0.477 263 V N -1.405 118.589 119.914 0.133 0.000 2.960 263 V HA 0.656 4.778 4.120 0.004 0.000 0.315 263 V C 0.089 176.275 176.094 0.154 0.000 1.087 263 V CA -0.740 61.635 62.300 0.125 0.000 0.982 263 V CB 1.845 33.729 31.823 0.101 0.000 1.039 263 V HN 0.073 nan 8.190 nan 0.000 0.437 264 T N -0.864 113.720 114.554 0.051 0.000 2.937 264 T HA 0.409 4.762 4.350 0.004 0.000 0.283 264 T C 0.713 175.263 174.700 -0.250 0.000 1.012 264 T CA 0.196 62.321 62.100 0.042 0.000 0.997 264 T CB 1.563 70.445 68.868 0.024 0.000 1.136 264 T HN 0.900 nan 8.240 nan 0.000 0.551 265 D N 0.371 120.625 120.400 -0.243 0.000 2.144 265 D HA -0.133 4.510 4.640 0.004 0.000 0.200 265 D C 1.402 177.490 176.300 -0.353 0.000 0.978 265 D CA 1.071 54.821 54.000 -0.416 0.000 0.833 265 D CB -0.395 40.266 40.800 -0.231 0.000 0.961 265 D HN 0.668 nan 8.370 nan 0.000 0.470 266 E N 0.554 120.627 120.200 -0.213 0.000 2.110 266 E HA -0.032 4.320 4.350 0.004 0.000 0.193 266 E C 2.313 178.819 176.600 -0.157 0.000 0.988 266 E CA 0.596 56.887 56.400 -0.181 0.000 0.804 266 E CB -0.239 29.403 29.700 -0.097 0.000 0.745 266 E HN 0.409 nan 8.360 nan 0.000 0.458 267 I N 0.160 120.659 120.570 -0.119 0.000 2.252 267 I HA -0.233 3.939 4.170 0.004 0.000 0.245 267 I C 2.015 178.111 176.117 -0.034 0.000 1.102 267 I CA 0.883 62.158 61.300 -0.042 0.000 1.385 267 I CB -0.183 37.825 38.000 0.014 0.000 1.064 267 I HN 0.094 nan 8.210 nan 0.000 0.414 268 I N 0.761 121.226 120.570 -0.174 0.000 2.179 268 I HA -0.307 3.865 4.170 0.004 0.000 0.242 268 I C 2.448 178.469 176.117 -0.161 0.000 1.088 268 I CA 1.606 62.779 61.300 -0.212 0.000 1.357 268 I CB -0.362 37.314 38.000 -0.539 0.000 1.051 268 I HN 0.110 nan 8.210 nan 0.000 0.409 269 K N 0.232 120.387 120.400 -0.410 0.000 2.057 269 K HA -0.258 4.064 4.320 0.004 0.000 0.207 269 K C 2.146 178.710 176.600 -0.060 0.000 1.049 269 K CA 1.605 57.593 56.287 -0.499 0.000 0.931 269 K CB -0.189 31.803 32.500 -0.846 0.000 0.714 269 K HN 0.227 nan 8.250 nan 0.000 0.440 270 Q N 1.514 121.281 119.800 -0.055 0.000 2.123 270 Q HA -0.158 4.184 4.340 0.004 0.000 0.199 270 Q C 1.843 177.876 176.000 0.055 0.000 0.966 270 Q CA 1.633 57.447 55.803 0.019 0.000 0.845 270 Q CB 0.013 28.750 28.738 -0.003 0.000 0.907 270 Q HN -0.037 nan 8.270 nan 0.000 0.439 271 K N -0.296 120.146 120.400 0.069 0.000 2.097 271 K HA -0.005 4.317 4.320 0.004 0.000 0.205 271 K C 1.805 178.447 176.600 0.070 0.000 1.050 271 K CA 1.424 57.736 56.287 0.041 0.000 0.938 271 K CB -0.575 31.962 32.500 0.062 0.000 0.718 271 K HN 0.174 nan 8.250 nan 0.000 0.442 272 V N 0.972 121.018 119.914 0.219 0.000 2.307 272 V HA -0.210 3.913 4.120 0.004 0.000 0.245 272 V C 2.332 178.554 176.094 0.213 0.000 1.045 272 V CA 1.897 64.379 62.300 0.302 0.000 1.024 272 V CB -0.897 31.253 31.823 0.545 0.000 0.651 272 V HN 0.461 nan 8.190 nan 0.000 0.449 273 A N -0.237 122.709 122.820 0.210 0.000 1.917 273 A HA -0.323 4.000 4.320 0.004 0.000 0.219 273 A C 2.288 179.927 177.584 0.092 0.000 1.182 273 A CA 2.260 54.391 52.037 0.156 0.000 0.633 273 A CB -0.570 18.558 19.000 0.213 0.000 0.819 273 A HN 0.674 nan 8.150 nan 0.000 0.448 274 E N -0.594 119.647 120.200 0.068 0.000 2.077 274 E HA -0.214 4.138 4.350 0.004 0.000 0.193 274 E C 2.027 178.628 176.600 0.001 0.000 0.989 274 E CA 1.544 57.957 56.400 0.022 0.000 0.800 274 E CB -0.226 29.465 29.700 -0.014 0.000 0.746 274 E HN 0.683 nan 8.360 nan 0.000 0.452 275 M N 0.262 119.879 119.600 0.028 0.000 2.175 275 M HA -0.131 4.352 4.480 0.004 0.000 0.264 275 M C 2.340 178.749 176.300 0.182 0.000 1.063 275 M CA 1.135 56.489 55.300 0.090 0.000 1.119 275 M CB -0.131 32.584 32.600 0.193 0.000 1.377 275 M HN 0.172 nan 8.290 nan 0.000 0.415 276 L N -0.368 120.892 121.223 0.061 0.000 2.056 276 L HA -0.178 4.164 4.340 0.004 0.000 0.207 276 L C 2.744 179.630 176.870 0.025 0.000 1.078 276 L CA 1.063 55.825 54.840 -0.129 0.000 0.749 276 L CB -0.667 41.022 42.059 -0.618 0.000 0.901 276 L HN 0.309 nan 8.230 nan 0.000 0.433 277 E N 0.773 121.008 120.200 0.058 0.000 2.077 277 E HA -0.229 4.123 4.350 0.004 0.000 0.193 277 E C 2.115 178.720 176.600 0.008 0.000 0.989 277 E CA 1.298 57.741 56.400 0.072 0.000 0.800 277 E CB 0.099 29.842 29.700 0.072 0.000 0.746 277 E HN 0.379 nan 8.360 nan 0.000 0.452 278 K N -0.463 119.899 120.400 -0.064 0.000 2.209 278 K HA -0.123 4.200 4.320 0.004 0.000 0.204 278 K C 1.633 178.081 176.600 -0.254 0.000 1.048 278 K CA 0.911 57.090 56.287 -0.180 0.000 0.940 278 K CB -0.077 32.255 32.500 -0.279 0.000 0.729 278 K HN 0.262 nan 8.250 nan 0.000 0.451 279 H N -0.379 118.708 119.070 0.029 0.000 2.529 279 H HA 0.048 4.606 4.556 0.004 0.000 0.277 279 H C 0.181 175.525 175.328 0.026 0.000 1.004 279 H CA 0.053 56.117 56.048 0.027 0.000 1.167 279 H CB 0.126 29.911 29.762 0.039 0.000 1.445 279 H HN 0.185 nan 8.280 nan 0.000 0.554 280 N N 0.810 119.569 118.700 0.098 0.000 2.740 280 N HA -0.196 4.546 4.740 0.004 0.000 0.248 280 N C -0.932 174.636 175.510 0.097 0.000 1.062 280 N CA 0.138 53.237 53.050 0.082 0.000 0.704 280 N CB -1.710 36.812 38.487 0.060 0.000 0.968 280 N HN 0.343 nan 8.380 nan 0.000 0.547 281 L N 0.466 121.760 121.223 0.118 0.000 2.312 281 L HA 0.298 4.641 4.340 0.004 0.000 0.281 281 L C 0.707 177.699 176.870 0.202 0.000 1.070 281 L CA -0.662 54.250 54.840 0.119 0.000 0.805 281 L CB 0.854 42.936 42.059 0.038 0.000 1.174 281 L HN 0.198 nan 8.230 nan 0.000 0.434 282 K N 3.711 124.193 120.400 0.138 0.000 2.211 282 K HA 0.592 4.914 4.320 0.004 0.000 0.275 282 K C -1.210 175.472 176.600 0.135 0.000 1.024 282 K CA -0.650 55.689 56.287 0.086 0.000 0.887 282 K CB 1.204 33.714 32.500 0.016 0.000 1.084 282 K HN 0.465 nan 8.250 nan 0.000 0.463 283 Y N -1.184 119.112 120.300 -0.007 0.000 2.656 283 Y HA 0.586 5.139 4.550 0.004 0.000 0.334 283 Y C -1.504 174.408 175.900 0.019 0.000 1.179 283 Y CA -1.482 56.617 58.100 -0.001 0.000 1.050 283 Y CB 1.508 39.934 38.460 -0.057 0.000 1.308 283 Y HN 0.518 nan 8.280 nan 0.000 0.456 284 R N 1.862 122.471 120.500 0.182 0.000 2.744 284 R HA 0.786 5.128 4.340 0.004 0.000 0.279 284 R C -1.886 174.596 176.300 0.303 0.000 0.977 284 R CA -0.931 55.237 56.100 0.113 0.000 0.906 284 R CB 2.884 33.186 30.300 0.004 0.000 1.197 284 R HN 0.877 nan 8.270 nan 0.000 0.463 285 I N 0.928 121.630 120.570 0.220 0.000 2.619 285 I HA 0.341 4.514 4.170 0.004 0.000 0.292 285 I C -1.147 174.946 176.117 -0.040 0.000 1.100 285 I CA -0.530 60.809 61.300 0.065 0.000 1.043 285 I CB 1.940 39.925 38.000 -0.025 0.000 1.239 285 I HN 0.507 nan 8.210 nan 0.000 0.420 286 E N 5.984 126.110 120.200 -0.123 0.000 2.199 286 E HA 0.273 4.625 4.350 0.004 0.000 0.265 286 E C -1.925 174.559 176.600 -0.193 0.000 0.882 286 E CA -0.354 56.008 56.400 -0.063 0.000 0.759 286 E CB 1.836 31.560 29.700 0.040 0.000 1.148 286 E HN 0.438 nan 8.360 nan 0.000 0.412 287 W N 1.818 123.141 121.300 0.039 0.000 2.469 287 W HA 0.321 4.984 4.660 0.005 0.000 0.320 287 W C 0.592 177.117 176.519 0.010 0.000 1.086 287 W CA -0.570 56.777 57.345 0.004 0.000 1.211 287 W CB 1.076 30.545 29.460 0.015 0.000 1.298 287 W HN 0.273 nan 8.180 nan 0.000 0.525 288 N N 3.431 122.284 118.700 0.254 0.000 2.531 288 N HA 0.236 4.978 4.740 0.004 0.000 0.268 288 N C -2.001 173.613 175.510 0.174 0.000 1.023 288 N CA -0.625 52.526 53.050 0.168 0.000 0.896 288 N CB 0.920 39.467 38.487 0.100 0.000 1.233 288 N HN 0.415 nan 8.380 nan 0.000 0.512 289 L N 3.154 124.473 121.223 0.159 0.000 2.278 289 L HA 0.423 4.765 4.340 0.004 0.000 0.287 289 L C 0.841 177.796 176.870 0.142 0.000 1.072 289 L CA 0.515 55.443 54.840 0.146 0.000 0.819 289 L CB 0.708 42.837 42.059 0.118 0.000 1.176 289 L HN 0.548 nan 8.230 nan 0.000 0.435 290 S N 2.895 118.678 115.700 0.139 0.000 2.421 290 S HA 0.465 4.938 4.470 0.004 0.000 0.224 290 S C 0.588 175.270 174.600 0.136 0.000 1.035 290 S CA 0.479 58.760 58.200 0.136 0.000 0.953 290 S CB 0.165 63.426 63.200 0.103 0.000 0.810 290 S HN 0.885 nan 8.310 nan 0.000 0.497 291 G N 0.857 109.714 108.800 0.094 0.000 2.691 291 G HA2 0.452 4.414 3.960 0.004 0.000 0.298 291 G HA3 0.452 4.414 3.960 0.004 0.000 0.298 291 G C -1.701 173.199 174.900 0.001 0.000 1.471 291 G CA -0.905 44.214 45.100 0.031 0.000 0.912 291 G HN 0.041 nan 8.290 nan 0.000 0.553 292 K N 1.815 122.213 120.400 -0.003 0.000 2.118 292 K HA 0.502 4.825 4.320 0.004 0.000 0.264 292 K C -2.223 174.281 176.600 -0.160 0.000 1.000 292 K CA -1.550 54.694 56.287 -0.073 0.000 0.929 292 K CB 1.837 34.357 32.500 0.034 0.000 1.021 292 K HN 0.316 nan 8.250 nan 0.000 0.463 293 P HA 0.054 nan 4.420 nan 0.000 0.271 293 P C -1.047 176.251 177.300 -0.003 0.000 1.218 293 P CA -0.043 62.869 63.100 -0.313 0.000 0.780 293 P CB 0.290 31.639 31.700 -0.585 0.000 0.901 294 F N 1.374 121.282 119.950 -0.069 0.000 2.613 294 F HA 0.800 5.329 4.527 0.004 0.000 0.314 294 F C -1.860 174.011 175.800 0.118 0.000 1.075 294 F CA -1.570 56.433 58.000 0.006 0.000 0.945 294 F CB 1.637 40.625 39.000 -0.019 0.000 1.310 294 F HN 0.188 nan 8.300 nan 0.000 0.467 295 L N 1.916 123.189 121.223 0.084 0.000 2.562 295 L HA 0.509 4.852 4.340 0.004 0.000 0.266 295 L C -1.283 175.548 176.870 -0.064 0.000 0.949 295 L CA 0.039 54.830 54.840 -0.083 0.000 0.879 295 L CB 2.255 44.289 42.059 -0.042 0.000 1.278 295 L HN 0.830 nan 8.230 nan 0.000 0.404 296 T N 4.473 118.972 114.554 -0.092 0.000 2.762 296 T HA 0.376 4.728 4.350 0.004 0.000 0.303 296 T C 0.067 174.626 174.700 -0.236 0.000 0.977 296 T CA -0.405 61.648 62.100 -0.078 0.000 0.961 296 T CB 0.262 69.144 68.868 0.024 0.000 0.944 296 T HN 0.479 nan 8.240 nan 0.000 0.481 297 K N 3.583 123.820 120.400 -0.272 0.000 2.219 297 K HA 0.258 4.581 4.320 0.004 0.000 0.258 297 K C -2.266 174.257 176.600 -0.129 0.000 1.008 297 K CA -1.601 54.482 56.287 -0.340 0.000 0.928 297 K CB 0.080 32.437 32.500 -0.239 0.000 0.983 297 K HN 0.270 nan 8.250 nan 0.000 0.484 298 P HA -0.049 nan 4.420 nan 0.000 0.264 298 P C -0.206 177.090 177.300 -0.007 0.000 1.179 298 P CA 0.447 63.546 63.100 -0.002 0.000 0.763 298 P CB 0.600 32.331 31.700 0.051 0.000 0.806 299 G N 1.338 110.127 108.800 -0.018 0.000 2.336 299 G HA2 0.037 4.000 3.960 0.004 0.000 0.286 299 G HA3 0.037 4.000 3.960 0.004 0.000 0.286 299 G C 0.255 175.126 174.900 -0.048 0.000 1.269 299 G CA -0.566 44.524 45.100 -0.016 0.000 0.873 299 G HN 0.283 nan 8.290 nan 0.000 0.494 300 K N -0.877 119.490 120.400 -0.055 0.000 2.009 300 K HA -0.080 4.243 4.320 0.004 0.000 0.210 300 K C 2.582 179.038 176.600 -0.239 0.000 1.049 300 K CA 1.916 58.126 56.287 -0.128 0.000 0.929 300 K CB -0.311 32.118 32.500 -0.117 0.000 0.714 300 K HN 0.254 nan 8.250 nan 0.000 0.440 301 L N 1.026 122.066 121.223 -0.305 0.000 1.994 301 L HA -0.152 4.190 4.340 0.004 0.000 0.208 301 L C 2.034 178.795 176.870 -0.181 0.000 1.071 301 L CA 1.528 56.151 54.840 -0.361 0.000 0.745 301 L CB -0.624 41.269 42.059 -0.276 0.000 0.892 301 L HN 0.128 nan 8.230 nan 0.000 0.431 302 L N -0.398 120.760 121.223 -0.109 0.000 2.093 302 L HA -0.137 4.206 4.340 0.004 0.000 0.208 302 L C 1.985 178.807 176.870 -0.079 0.000 1.085 302 L CA 1.673 56.469 54.840 -0.073 0.000 0.755 302 L CB -0.989 41.040 42.059 -0.050 0.000 0.904 302 L HN 0.317 nan 8.230 nan 0.000 0.435 303 D N -1.045 119.306 120.400 -0.081 0.000 2.144 303 D HA -0.171 4.472 4.640 0.004 0.000 0.199 303 D C 2.429 178.672 176.300 -0.094 0.000 0.984 303 D CA 1.458 55.413 54.000 -0.076 0.000 0.834 303 D CB -0.274 40.488 40.800 -0.063 0.000 0.955 303 D HN 0.523 nan 8.370 nan 0.000 0.465 304 S N 0.171 115.798 115.700 -0.122 0.000 2.368 304 S HA -0.155 4.318 4.470 0.004 0.000 0.225 304 S C 1.999 176.530 174.600 -0.115 0.000 1.030 304 S CA 0.584 58.707 58.200 -0.127 0.000 0.999 304 S CB -0.375 62.719 63.200 -0.177 0.000 0.844 304 S HN 0.190 nan 8.310 nan 0.000 0.459 305 I N 2.280 122.780 120.570 -0.117 0.000 2.333 305 I HA -0.015 4.157 4.170 0.004 0.000 0.246 305 I C 2.298 178.307 176.117 -0.179 0.000 1.106 305 I CA 1.513 62.732 61.300 -0.135 0.000 1.411 305 I CB -1.101 36.841 38.000 -0.096 0.000 1.082 305 I HN 0.278 nan 8.210 nan 0.000 0.420 306 T N 0.422 114.893 114.554 -0.137 0.000 2.684 306 T HA -0.196 4.157 4.350 0.004 0.000 0.267 306 T C 2.063 176.693 174.700 -0.117 0.000 1.036 306 T CA 2.145 64.170 62.100 -0.126 0.000 1.148 306 T CB -0.626 68.192 68.868 -0.082 0.000 0.863 306 T HN 0.620 nan 8.240 nan 0.000 0.436 307 S N 1.857 117.500 115.700 -0.096 0.000 2.402 307 S HA 0.065 4.537 4.470 0.004 0.000 0.229 307 S C 2.420 176.969 174.600 -0.085 0.000 1.021 307 S CA 0.909 59.062 58.200 -0.078 0.000 0.974 307 S CB -0.592 62.571 63.200 -0.061 0.000 0.800 307 S HN 0.497 nan 8.310 nan 0.000 0.484 308 A N 2.033 124.790 122.820 -0.105 0.000 1.902 308 A HA 0.068 4.391 4.320 0.004 0.000 0.217 308 A C 2.210 179.709 177.584 -0.141 0.000 1.181 308 A CA 1.530 53.504 52.037 -0.105 0.000 0.623 308 A CB -0.828 18.106 19.000 -0.110 0.000 0.818 308 A HN 0.596 nan 8.150 nan 0.000 0.443 309 I N -0.565 119.878 120.570 -0.211 0.000 2.202 309 I HA -0.240 3.933 4.170 0.004 0.000 0.242 309 I C 2.492 178.533 176.117 -0.127 0.000 1.091 309 I CA 1.575 62.736 61.300 -0.231 0.000 1.368 309 I CB -0.444 37.350 38.000 -0.343 0.000 1.058 309 I HN 0.401 nan 8.210 nan 0.000 0.410 310 E N 0.885 121.023 120.200 -0.103 0.000 2.051 310 E HA -0.248 4.105 4.350 0.004 0.000 0.192 310 E C 1.907 178.477 176.600 -0.049 0.000 0.991 310 E CA 1.507 57.867 56.400 -0.066 0.000 0.799 310 E CB -0.176 29.491 29.700 -0.055 0.000 0.748 310 E HN 0.599 nan 8.360 nan 0.000 0.449 311 E N 0.215 120.387 120.200 -0.048 0.000 2.481 311 E HA -0.036 4.316 4.350 0.004 0.000 0.195 311 E C 1.162 177.747 176.600 -0.024 0.000 1.047 311 E CA 0.847 57.230 56.400 -0.030 0.000 0.867 311 E CB 0.270 29.957 29.700 -0.022 0.000 0.858 311 E HN 0.079 nan 8.360 nan 0.000 0.513 312 T N 1.570 116.102 114.554 -0.036 0.000 3.045 312 T HA 0.135 4.488 4.350 0.004 0.000 0.239 312 T C 1.813 176.499 174.700 -0.022 0.000 1.008 312 T CA 0.806 62.890 62.100 -0.026 0.000 1.143 312 T CB 0.047 68.894 68.868 -0.035 0.000 0.894 312 T HN 0.393 nan 8.240 nan 0.000 0.451 313 I N -1.846 118.706 120.570 -0.030 0.000 4.050 313 I HA 0.594 4.766 4.170 0.004 0.000 0.327 313 I C 1.165 177.271 176.117 -0.018 0.000 1.473 313 I CA -0.285 61.004 61.300 -0.018 0.000 1.124 313 I CB 0.053 38.047 38.000 -0.008 0.000 1.129 313 I HN 0.314 nan 8.210 nan 0.000 0.428 314 G N 2.758 111.544 108.800 -0.024 0.000 2.203 314 G HA2 -0.316 3.647 3.960 0.004 0.000 0.263 314 G HA3 -0.316 3.647 3.960 0.004 0.000 0.263 314 G C -0.157 174.730 174.900 -0.021 0.000 1.012 314 G CA 0.847 45.935 45.100 -0.021 0.000 0.749 314 G HN 0.606 nan 8.290 nan 0.000 0.512 315 I N 0.085 120.639 120.570 -0.027 0.000 2.603 315 I HA 0.633 4.806 4.170 0.004 0.000 0.300 315 I C 0.083 176.178 176.117 -0.036 0.000 1.017 315 I CA -0.724 60.562 61.300 -0.023 0.000 1.098 315 I CB 1.823 39.817 38.000 -0.010 0.000 1.279 315 I HN -0.030 nan 8.210 nan 0.000 0.437 316 T N 8.207 122.743 114.554 -0.029 0.000 2.762 316 T HA 0.377 4.729 4.350 0.004 0.000 0.303 316 T C -2.423 172.260 174.700 -0.028 0.000 0.977 316 T CA -0.936 61.143 62.100 -0.034 0.000 0.961 316 T CB 0.325 69.177 68.868 -0.026 0.000 0.944 316 T HN 0.389 nan 8.240 nan 0.000 0.481 317 P HA 0.210 nan 4.420 nan 0.000 0.271 317 P C -0.383 176.910 177.300 -0.012 0.000 1.218 317 P CA -0.570 62.518 63.100 -0.021 0.000 0.780 317 P CB 0.897 32.568 31.700 -0.050 0.000 0.901 318 K N 1.811 122.213 120.400 0.004 0.000 2.258 318 K HA 0.481 4.803 4.320 0.004 0.000 0.284 318 K C -0.224 176.383 176.600 0.011 0.000 1.051 318 K CA -0.602 55.687 56.287 0.003 0.000 0.923 318 K CB 0.445 32.948 32.500 0.005 0.000 1.046 318 K HN 0.538 nan 8.250 nan 0.000 0.474 319 A N 4.648 127.472 122.820 0.006 0.000 2.409 319 A HA 0.226 4.548 4.320 0.004 0.000 0.262 319 A C -0.739 176.844 177.584 -0.002 0.000 1.113 319 A CA -0.053 51.989 52.037 0.007 0.000 0.790 319 A CB 0.304 19.309 19.000 0.008 0.000 1.046 319 A HN 0.865 nan 8.150 nan 0.000 0.496 320 E N 0.465 120.659 120.200 -0.010 0.000 2.356 320 E HA 0.477 4.829 4.350 0.004 0.000 0.275 320 E C -0.774 175.788 176.600 -0.062 0.000 0.904 320 E CA -0.725 55.658 56.400 -0.029 0.000 0.757 320 E CB 2.233 31.930 29.700 -0.005 0.000 1.232 320 E HN 0.752 nan 8.360 nan 0.000 0.442 321 T N -0.723 113.772 114.554 -0.099 0.000 2.902 321 T HA 0.820 5.172 4.350 0.004 0.000 0.283 321 T C 0.658 175.345 174.700 -0.021 0.000 1.009 321 T CA 0.236 62.267 62.100 -0.114 0.000 1.051 321 T CB 1.616 70.349 68.868 -0.225 0.000 0.999 321 T HN 0.805 nan 8.240 nan 0.000 0.474 322 G N 0.861 109.660 108.800 -0.001 0.000 2.395 322 G HA2 0.365 4.328 3.960 0.004 0.000 0.201 322 G HA3 0.365 4.328 3.960 0.004 0.000 0.201 322 G C 0.627 175.543 174.900 0.026 0.000 1.206 322 G CA 0.441 45.554 45.100 0.023 0.000 1.210 322 G HN 2.313 nan 8.290 nan 0.000 0.557 323 G N -0.394 108.421 108.800 0.026 0.000 2.162 323 G HA2 0.434 4.396 3.960 0.004 0.000 0.260 323 G HA3 0.434 4.396 3.960 0.004 0.000 0.260 323 G C 1.835 176.752 174.900 0.029 0.000 0.976 323 G CA 0.848 45.965 45.100 0.028 0.000 0.655 323 G HN 3.136 nan 8.290 nan 0.000 0.533 324 G N -1.437 107.381 108.800 0.029 0.000 2.752 324 G HA2 0.258 4.220 3.960 0.004 0.000 0.234 324 G HA3 0.258 4.220 3.960 0.004 0.000 0.234 324 G C 0.320 175.242 174.900 0.038 0.000 1.367 324 G CA 0.522 45.639 45.100 0.029 0.000 0.879 324 G HN 2.185 nan 8.290 nan 0.000 0.563 325 T N -0.800 113.775 114.554 0.035 0.000 2.799 325 T HA 0.569 4.922 4.350 0.004 0.000 0.296 325 T C 0.774 175.498 174.700 0.039 0.000 0.947 325 T CA 0.692 62.808 62.100 0.027 0.000 1.141 325 T CB 1.065 69.953 68.868 0.034 0.000 0.891 325 T HN 2.045 nan 8.240 nan 0.000 0.533 326 S N 1.185 116.900 115.700 0.025 0.000 2.810 326 S HA 0.495 4.968 4.470 0.004 0.000 0.315 326 S C -0.109 174.474 174.600 -0.028 0.000 1.138 326 S CA -0.907 57.319 58.200 0.043 0.000 0.889 326 S CB 1.460 64.708 63.200 0.081 0.000 1.236 326 S HN 0.470 nan 8.310 nan 0.000 0.548 327 D N 0.310 120.731 120.400 0.034 0.000 2.340 327 D HA 0.212 4.855 4.640 0.004 0.000 0.220 327 D C 1.813 178.048 176.300 -0.108 0.000 1.039 327 D CA 0.644 54.678 54.000 0.056 0.000 0.866 327 D CB -0.583 40.370 40.800 0.255 0.000 0.913 327 D HN 0.715 nan 8.370 nan 0.000 0.523 328 G N 1.765 110.460 108.800 -0.174 0.000 2.442 328 G HA2 -0.335 3.628 3.960 0.004 0.000 0.219 328 G HA3 -0.335 3.628 3.960 0.004 0.000 0.219 328 G C 1.622 176.063 174.900 -0.765 0.000 1.141 328 G CA 0.805 45.665 45.100 -0.400 0.000 0.763 328 G HN 0.397 nan 8.290 nan 0.000 0.554 329 R N -0.963 119.167 120.500 -0.617 0.000 2.189 329 R HA 0.110 4.452 4.340 0.004 0.000 0.223 329 R C 1.976 178.047 176.300 -0.383 0.000 1.092 329 R CA 1.229 57.027 56.100 -0.503 0.000 0.989 329 R CB -0.551 29.574 30.300 -0.292 0.000 0.876 329 R HN 0.327 nan 8.270 nan 0.000 0.457 330 F N 1.332 121.195 119.950 -0.144 0.000 2.187 330 F HA 0.175 4.704 4.527 0.004 0.000 0.295 330 F C 2.159 177.872 175.800 -0.146 0.000 1.091 330 F CA -0.001 57.934 58.000 -0.108 0.000 1.308 330 F CB -0.436 38.521 39.000 -0.072 0.000 1.030 330 F HN -0.129 nan 8.300 nan 0.000 0.487 331 I N 0.119 120.675 120.570 -0.022 0.000 2.252 331 I HA -0.255 3.917 4.170 0.004 0.000 0.245 331 I C 2.566 178.602 176.117 -0.136 0.000 1.102 331 I CA 1.167 62.415 61.300 -0.086 0.000 1.385 331 I CB -0.759 37.184 38.000 -0.094 0.000 1.064 331 I HN 0.082 nan 8.210 nan 0.000 0.414 332 A N 0.879 123.553 122.820 -0.244 0.000 2.076 332 A HA -0.153 4.170 4.320 0.004 0.000 0.220 332 A C 2.268 179.807 177.584 -0.075 0.000 1.160 332 A CA 1.240 53.163 52.037 -0.190 0.000 0.653 332 A CB -0.811 18.010 19.000 -0.299 0.000 0.801 332 A HN 0.423 nan 8.150 nan 0.000 0.455 333 L N -0.606 120.586 121.223 -0.053 0.000 2.191 333 L HA -0.190 4.153 4.340 0.004 0.000 0.212 333 L C 2.615 179.465 176.870 -0.033 0.000 1.103 333 L CA 1.590 56.421 54.840 -0.016 0.000 0.769 333 L CB -0.513 41.554 42.059 0.013 0.000 0.908 333 L HN 0.703 nan 8.230 nan 0.000 0.438 334 M N -1.873 117.693 119.600 -0.056 0.000 2.563 334 M HA 0.336 4.818 4.480 0.004 0.000 0.231 334 M C 1.239 177.503 176.300 -0.060 0.000 1.136 334 M CA 0.943 56.202 55.300 -0.069 0.000 1.026 334 M CB 0.066 32.605 32.600 -0.102 0.000 1.597 334 M HN 0.131 nan 8.290 nan 0.000 0.495 335 G N 0.836 109.609 108.800 -0.046 0.000 2.176 335 G HA2 -0.206 3.756 3.960 0.004 0.000 0.253 335 G HA3 -0.206 3.756 3.960 0.004 0.000 0.253 335 G C 0.211 175.083 174.900 -0.047 0.000 0.979 335 G CA 0.036 45.114 45.100 -0.038 0.000 0.641 335 G HN 0.977 nan 8.290 nan 0.000 0.530 336 A N 0.267 123.052 122.820 -0.058 0.000 2.477 336 A HA 0.557 4.880 4.320 0.004 0.000 0.246 336 A C 0.510 178.089 177.584 -0.008 0.000 1.078 336 A CA 0.202 52.206 52.037 -0.054 0.000 0.770 336 A CB 0.249 19.216 19.000 -0.056 0.000 1.011 336 A HN 0.506 nan 8.150 nan 0.000 0.494 337 E N 1.050 121.276 120.200 0.043 0.000 2.259 337 E HA 0.374 4.726 4.350 0.004 0.000 0.281 337 E C -0.990 175.681 176.600 0.119 0.000 1.037 337 E CA -0.259 56.211 56.400 0.117 0.000 0.854 337 E CB 1.197 31.019 29.700 0.203 0.000 1.051 337 E HN 0.344 nan 8.360 nan 0.000 0.409 338 V N 4.228 124.213 119.914 0.119 0.000 2.448 338 V HA 0.316 4.439 4.120 0.004 0.000 0.295 338 V C 0.077 176.294 176.094 0.205 0.000 1.025 338 V CA -0.738 61.617 62.300 0.092 0.000 0.859 338 V CB 1.458 33.196 31.823 -0.143 0.000 0.988 338 V HN 0.512 nan 8.190 nan 0.000 0.431 339 V N 2.034 122.041 119.914 0.155 0.000 3.046 339 V HA 0.822 4.945 4.120 0.004 0.000 0.316 339 V C -0.769 175.441 176.094 0.193 0.000 1.104 339 V CA -0.722 61.679 62.300 0.169 0.000 1.006 339 V CB 2.332 34.221 31.823 0.110 0.000 1.058 339 V HN 0.885 nan 8.190 nan 0.000 0.440 340 E N 1.910 122.239 120.200 0.216 0.000 2.292 340 E HA 0.709 5.062 4.350 0.004 0.000 0.272 340 E C -1.883 174.907 176.600 0.317 0.000 0.881 340 E CA -0.377 56.167 56.400 0.241 0.000 0.754 340 E CB 3.065 32.882 29.700 0.195 0.000 1.201 340 E HN 0.718 nan 8.360 nan 0.000 0.425 341 F N 0.839 120.893 119.950 0.174 0.000 2.635 341 F HA 0.645 5.175 4.527 0.005 0.000 0.314 341 F C -0.850 175.074 175.800 0.206 0.000 1.119 341 F CA -0.027 58.063 58.000 0.149 0.000 1.000 341 F CB 1.872 40.941 39.000 0.115 0.000 1.278 341 F HN 0.602 nan 8.300 nan 0.000 0.446 342 G N 3.911 112.066 108.800 -1.075 0.000 2.490 342 G HA2 0.540 4.503 3.960 0.004 0.000 0.308 342 G HA3 0.540 4.503 3.960 0.004 0.000 0.308 342 G C -3.430 171.004 174.900 -0.775 0.000 1.286 342 G CA -1.087 43.528 45.100 -0.807 0.000 0.825 342 G HN 0.420 nan 8.290 nan 0.000 0.479 343 P HA 0.303 nan 4.420 nan 0.000 0.280 343 P C 0.160 177.365 177.300 -0.160 0.000 1.278 343 P CA -0.482 62.483 63.100 -0.224 0.000 0.787 343 P CB 0.374 31.999 31.700 -0.125 0.000 1.163 344 L N 1.348 122.512 121.223 -0.099 0.000 2.525 344 L HA -0.016 4.326 4.340 0.004 0.000 0.278 344 L C 1.371 178.204 176.870 -0.063 0.000 1.218 344 L CA 0.313 55.113 54.840 -0.067 0.000 0.878 344 L CB -0.214 41.815 42.059 -0.051 0.000 1.127 344 L HN 0.471 nan 8.230 nan 0.000 0.492 345 N N -0.543 118.125 118.700 -0.053 0.000 2.235 345 N HA -0.075 4.667 4.740 0.004 0.000 0.209 345 N C 1.119 176.600 175.510 -0.049 0.000 1.122 345 N CA 0.348 53.368 53.050 -0.050 0.000 0.845 345 N CB 0.245 38.702 38.487 -0.051 0.000 1.004 345 N HN 0.588 nan 8.380 nan 0.000 0.499 346 S N -0.472 115.203 115.700 -0.043 0.000 2.428 346 S HA -0.134 4.338 4.470 0.004 0.000 0.230 346 S C 1.615 176.192 174.600 -0.039 0.000 1.014 346 S CA 1.207 59.384 58.200 -0.039 0.000 0.957 346 S CB -0.962 62.218 63.200 -0.033 0.000 0.784 346 S HN 0.463 nan 8.310 nan 0.000 0.499 347 T N 0.437 114.968 114.554 -0.038 0.000 3.069 347 T HA 0.369 4.721 4.350 0.004 0.000 0.252 347 T C 0.724 175.426 174.700 0.003 0.000 1.053 347 T CA -0.439 61.641 62.100 -0.033 0.000 0.964 347 T CB -0.967 67.870 68.868 -0.051 0.000 1.005 347 T HN 0.641 nan 8.240 nan 0.000 0.532 348 I N 0.029 120.600 120.570 0.002 0.000 2.752 348 I HA 0.207 4.380 4.170 0.004 0.000 0.287 348 I C 0.643 176.847 176.117 0.146 0.000 1.188 348 I CA -0.038 61.299 61.300 0.061 0.000 1.427 348 I CB -0.387 37.593 38.000 -0.035 0.000 1.365 348 I HN 0.498 nan 8.210 nan 0.000 0.585 349 H N 1.514 120.627 119.070 0.072 0.000 3.047 349 H HA -0.165 4.393 4.556 0.004 0.000 0.263 349 H C -0.312 175.049 175.328 0.055 0.000 1.168 349 H CA 0.860 56.956 56.048 0.079 0.000 1.152 349 H CB -1.222 28.579 29.762 0.065 0.000 1.278 349 H HN 0.708 nan 8.280 nan 0.000 0.339 350 K N 0.572 121.047 120.400 0.125 0.000 2.306 350 K HA 0.543 4.865 4.320 0.004 0.000 0.236 350 K C 0.208 176.704 176.600 -0.173 0.000 1.013 350 K CA -0.842 55.440 56.287 -0.008 0.000 0.857 350 K CB 2.524 34.994 32.500 -0.051 0.000 1.214 350 K HN -0.124 nan 8.250 nan 0.000 0.449 351 V N 2.951 122.649 119.914 -0.361 0.000 2.763 351 V HA -0.084 4.039 4.120 0.004 0.000 0.306 351 V C 0.342 175.822 176.094 -1.023 0.000 1.059 351 V CA 0.097 61.810 62.300 -0.978 0.000 1.138 351 V CB 0.083 31.488 31.823 -0.696 0.000 0.940 351 V HN 0.838 nan 8.190 nan 0.000 0.489 352 N N 1.215 118.904 118.700 -1.685 0.000 2.754 352 N HA -0.181 4.561 4.740 0.004 0.000 0.248 352 N C 0.288 175.690 175.510 -0.179 0.000 1.093 352 N CA 1.261 53.968 53.050 -0.572 0.000 0.699 352 N CB -0.983 37.365 38.487 -0.232 0.000 1.016 352 N HN 0.986 nan 8.380 nan 0.000 0.552 353 E N 0.404 120.504 120.200 -0.166 0.000 2.452 353 E HA 0.208 4.561 4.350 0.004 0.000 0.261 353 E C 0.373 176.988 176.600 0.024 0.000 0.987 353 E CA 0.326 56.744 56.400 0.031 0.000 0.926 353 E CB 0.411 30.220 29.700 0.181 0.000 0.934 353 E HN 0.543 nan 8.360 nan 0.000 0.452 354 C N 1.547 120.773 119.300 -0.122 0.000 3.306 354 C HA 0.831 5.293 4.460 0.004 0.000 0.335 354 C C -0.909 173.949 174.990 -0.219 0.000 1.382 354 C CA -0.952 57.876 59.018 -0.317 0.000 1.254 354 C CB 0.814 28.018 27.740 -0.893 0.000 1.555 354 C HN 0.613 nan 8.230 nan 0.000 0.463 355 V N 0.968 120.748 119.914 -0.223 0.000 3.048 355 V HA 0.709 4.831 4.120 0.004 0.000 0.303 355 V C -0.062 175.956 176.094 -0.127 0.000 1.214 355 V CA 0.419 62.637 62.300 -0.136 0.000 0.984 355 V CB 2.118 33.891 31.823 -0.083 0.000 1.054 355 V HN 1.692 nan 8.190 nan 0.000 0.430 356 S N 3.963 119.610 115.700 -0.089 0.000 2.525 356 S HA 0.151 4.624 4.470 0.004 0.000 0.285 356 S C 1.102 175.678 174.600 -0.040 0.000 1.283 356 S CA 0.363 58.527 58.200 -0.060 0.000 1.072 356 S CB 1.154 64.329 63.200 -0.041 0.000 0.867 356 S HN 0.847 nan 8.310 nan 0.000 0.492 357 V N 5.281 125.178 119.914 -0.028 0.000 2.332 357 V HA -0.159 3.963 4.120 0.004 0.000 0.248 357 V C 2.539 178.627 176.094 -0.009 0.000 1.055 357 V CA 2.420 64.712 62.300 -0.013 0.000 1.038 357 V CB -0.907 30.916 31.823 -0.001 0.000 0.651 357 V HN 1.009 nan 8.190 nan 0.000 0.450 358 E N -0.169 120.025 120.200 -0.009 0.000 2.110 358 E HA -0.267 4.086 4.350 0.004 0.000 0.193 358 E C 1.811 178.407 176.600 -0.006 0.000 0.988 358 E CA 1.590 57.987 56.400 -0.006 0.000 0.804 358 E CB -0.041 29.657 29.700 -0.004 0.000 0.745 358 E HN 0.618 nan 8.360 nan 0.000 0.458 359 D N 0.405 120.798 120.400 -0.012 0.000 2.117 359 D HA -0.120 4.523 4.640 0.004 0.000 0.198 359 D C 2.089 178.383 176.300 -0.010 0.000 0.982 359 D CA 0.615 54.608 54.000 -0.012 0.000 0.828 359 D CB -0.215 40.571 40.800 -0.024 0.000 0.967 359 D HN 0.236 nan 8.370 nan 0.000 0.464 360 L N 0.627 121.843 121.223 -0.011 0.000 2.043 360 L HA -0.142 4.201 4.340 0.004 0.000 0.212 360 L C 2.528 179.405 176.870 0.013 0.000 1.075 360 L CA 1.572 56.414 54.840 0.003 0.000 0.752 360 L CB -0.899 41.159 42.059 -0.001 0.000 0.891 360 L HN 0.122 nan 8.230 nan 0.000 0.432 361 G N 0.045 108.848 108.800 0.005 0.000 2.446 361 G HA2 -0.270 3.692 3.960 0.004 0.000 0.217 361 G HA3 -0.270 3.692 3.960 0.004 0.000 0.217 361 G C 1.677 176.581 174.900 0.006 0.000 1.168 361 G CA 0.739 45.842 45.100 0.005 0.000 0.771 361 G HN 0.321 nan 8.290 nan 0.000 0.551 362 K N -0.505 119.897 120.400 0.003 0.000 2.097 362 K HA -0.068 4.255 4.320 0.004 0.000 0.206 362 K C 2.640 179.234 176.600 -0.009 0.000 1.049 362 K CA 1.082 57.370 56.287 0.001 0.000 0.933 362 K CB -0.382 32.122 32.500 0.007 0.000 0.717 362 K HN 0.329 nan 8.250 nan 0.000 0.442 363 C N 0.356 119.648 119.300 -0.014 0.000 2.413 363 C HA -0.094 4.369 4.460 0.004 0.000 0.277 363 C C 2.798 177.738 174.990 -0.082 0.000 1.228 363 C CA 1.119 60.075 59.018 -0.103 0.000 1.731 363 C CB -1.391 26.323 27.740 -0.043 0.000 2.042 363 C HN 0.722 nan 8.230 nan 0.000 0.468 364 G N 0.261 109.111 108.800 0.082 0.000 2.513 364 G HA2 -0.282 3.680 3.960 0.004 0.000 0.219 364 G HA3 -0.282 3.680 3.960 0.004 0.000 0.219 364 G C 1.466 176.435 174.900 0.115 0.000 1.160 364 G CA 1.268 46.448 45.100 0.134 0.000 0.767 364 G HN 0.724 nan 8.290 nan 0.000 0.571 365 E N -0.139 120.093 120.200 0.052 0.000 2.072 365 E HA -0.033 4.320 4.350 0.004 0.000 0.191 365 E C 2.576 179.225 176.600 0.082 0.000 0.985 365 E CA 0.555 56.992 56.400 0.062 0.000 0.801 365 E CB -0.117 29.595 29.700 0.020 0.000 0.750 365 E HN 0.524 nan 8.360 nan 0.000 0.452 366 I N 0.295 120.858 120.570 -0.012 0.000 2.202 366 I HA -0.276 3.896 4.170 0.004 0.000 0.242 366 I C 2.011 178.128 176.117 -0.001 0.000 1.091 366 I CA 1.098 62.347 61.300 -0.084 0.000 1.368 366 I CB -0.250 37.617 38.000 -0.222 0.000 1.058 366 I HN 0.096 nan 8.210 nan 0.000 0.410 367 Y N -0.145 120.240 120.300 0.142 0.000 2.181 367 Y HA -0.305 4.247 4.550 0.004 0.000 0.288 367 Y C 2.738 178.750 175.900 0.187 0.000 1.146 367 Y CA 1.907 60.115 58.100 0.180 0.000 1.164 367 Y CB -1.238 37.259 38.460 0.061 0.000 0.982 367 Y HN 0.282 nan 8.280 nan 0.000 0.515 368 H N 0.083 119.281 119.070 0.214 0.000 2.353 368 H HA -0.127 4.431 4.556 0.004 0.000 0.300 368 H C 2.244 177.645 175.328 0.122 0.000 1.090 368 H CA 2.042 58.191 56.048 0.168 0.000 1.327 368 H CB 0.103 29.950 29.762 0.141 0.000 1.383 368 H HN 0.049 nan 8.280 nan 0.000 0.508 369 K N 0.284 120.765 120.400 0.136 0.000 2.148 369 K HA -0.093 4.229 4.320 0.004 0.000 0.204 369 K C 2.370 178.948 176.600 -0.037 0.000 1.050 369 K CA 1.391 57.703 56.287 0.042 0.000 0.942 369 K CB -0.352 32.188 32.500 0.065 0.000 0.724 369 K HN 0.428 nan 8.250 nan 0.000 0.446 370 M N -0.073 119.522 119.600 -0.010 0.000 2.108 370 M HA -0.179 4.304 4.480 0.004 0.000 0.261 370 M C 1.565 177.790 176.300 -0.124 0.000 1.066 370 M CA 1.592 56.866 55.300 -0.043 0.000 1.107 370 M CB -0.075 32.552 32.600 0.045 0.000 1.356 370 M HN 0.205 nan 8.290 nan 0.000 0.406 371 L N -0.721 120.397 121.223 -0.174 0.000 2.056 371 L HA -0.189 4.154 4.340 0.004 0.000 0.207 371 L C 2.336 178.957 176.870 -0.414 0.000 1.078 371 L CA 0.800 55.397 54.840 -0.406 0.000 0.749 371 L CB -0.670 40.983 42.059 -0.677 0.000 0.901 371 L HN 0.160 nan 8.230 nan 0.000 0.433 372 V N 0.159 119.907 119.914 -0.276 0.000 2.343 372 V HA -0.270 3.852 4.120 0.004 0.000 0.247 372 V C 2.167 178.228 176.094 -0.055 0.000 1.051 372 V CA 1.876 64.136 62.300 -0.067 0.000 1.036 372 V CB -0.690 31.131 31.823 -0.003 0.000 0.654 372 V HN 0.492 nan 8.190 nan 0.000 0.451 373 N N 0.035 118.687 118.700 -0.081 0.000 2.188 373 N HA -0.047 4.696 4.740 0.004 0.000 0.184 373 N C 1.724 177.178 175.510 -0.094 0.000 1.018 373 N CA 1.134 54.141 53.050 -0.071 0.000 0.858 373 N CB -0.335 38.105 38.487 -0.078 0.000 0.989 373 N HN 0.388 nan 8.380 nan 0.000 0.426 374 L N -0.167 120.972 121.223 -0.139 0.000 2.179 374 L HA 0.059 4.401 4.340 0.004 0.000 0.208 374 L C 1.384 178.208 176.870 -0.077 0.000 1.096 374 L CA 0.778 55.526 54.840 -0.154 0.000 0.779 374 L CB 0.033 41.958 42.059 -0.224 0.000 0.922 374 L HN 0.112 nan 8.230 nan 0.000 0.443 375 L N -2.195 118.988 121.223 -0.067 0.000 2.817 375 L HA 0.255 4.597 4.340 0.004 0.000 0.248 375 L C -0.307 176.601 176.870 0.065 0.000 1.133 375 L CA -0.254 54.591 54.840 0.008 0.000 0.935 375 L CB 0.336 42.392 42.059 -0.005 0.000 1.266 375 L HN 0.060 nan 8.230 nan 0.000 0.535 376 D N 0.000 120.430 120.400 0.050 0.000 6.856 376 D HA 0.000 4.643 4.640 0.004 0.000 0.175 376 D CA 0.000 54.042 54.000 0.071 0.000 0.868 376 D CB 0.000 40.857 40.800 0.095 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683