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 3k40_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAPEFKDFA KTMVDFIAEY LENIRERRVL PEVKPGYLKP LIPDAAPEKP DATA SEQUENCE EKWQDVMQDI ERVIMPGVTH WHSPKFHAYF PTANSYPAIV ADMLSGAIAC DATA SEQUENCE IGFTWIASPA CTELEVVMMD WLGKMLELPA EFLACSGGKG GGVIQGTASE DATA SEQUENCE STLVALLGAK AKKLKEVKEL HPEWDEHTIL GKLVGYCSDQ AHSSVERAGL DATA SEQUENCE LGGVKLRSVQ SENHRMRGAA LEKAIEQDVA EGLIPFYAVV TLGTTNSCAF DATA SEQUENCE DYLDECGPVG NKHNLWIHVD AAYAGSAFIC PEYRHLMKGI ESADSFNFNP DATA SEQUENCE HXWMLVNFDC SAMWLKDPSW VXXXXXXXXX XXXXXXXXXX XXXXXXXXPL DATA SEQUENCE GRRFRALKLW FVLRLYGVEN LQAHIRRHCN FAKQFGDLCV ADSRFELAAE DATA SEQUENCE INMGLVCFRL KGSNERNEAL LKRINGRGHI HLVPAKIKDV YFLRMAICSR DATA SEQUENCE FTQSEDMEYS WKEVSAAADE MEQEQ 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.679 32.600 0.132 0.000 1.302 2 E N 1.767 122.023 120.200 0.094 0.000 2.254 2 E HA 0.584 4.937 4.350 0.006 0.000 0.261 2 E C 0.623 177.299 176.600 0.127 0.000 1.051 2 E CA 0.436 56.885 56.400 0.081 0.000 0.902 2 E CB 1.619 31.362 29.700 0.072 0.000 1.168 2 E HN 0.820 nan 8.360 nan 0.000 0.423 3 A N 1.884 124.771 122.820 0.113 0.000 1.908 3 A HA -0.129 4.194 4.320 0.006 0.000 0.218 3 A C -0.650 177.055 177.584 0.201 0.000 1.181 3 A CA 1.699 53.847 52.037 0.186 0.000 0.627 3 A CB -1.514 17.566 19.000 0.133 0.000 0.818 3 A HN 0.398 nan 8.150 nan 0.000 0.445 4 P HA -0.128 nan 4.420 nan 0.000 0.215 4 P C 0.973 178.328 177.300 0.091 0.000 1.153 4 P CA 1.574 64.732 63.100 0.096 0.000 0.853 4 P CB -0.056 31.695 31.700 0.086 0.000 0.788 5 E N -1.321 118.959 120.200 0.132 0.000 2.072 5 E HA -0.171 4.182 4.350 0.006 0.000 0.191 5 E C 1.742 178.350 176.600 0.015 0.000 0.985 5 E CA 0.856 57.339 56.400 0.138 0.000 0.801 5 E CB -1.146 28.687 29.700 0.222 0.000 0.750 5 E HN 0.219 nan 8.360 nan 0.000 0.452 6 F N 2.092 122.031 119.950 -0.019 0.000 2.095 6 F HA -0.233 4.297 4.527 0.005 0.000 0.298 6 F C 1.645 177.380 175.800 -0.108 0.000 1.104 6 F CA 1.664 59.645 58.000 -0.032 0.000 1.232 6 F CB -0.106 38.891 39.000 -0.006 0.000 0.987 6 F HN -0.170 nan 8.300 nan 0.000 0.475 7 K N 0.047 120.242 120.400 -0.341 0.000 2.063 7 K HA -0.190 4.133 4.320 0.006 0.000 0.208 7 K C 1.815 178.164 176.600 -0.418 0.000 1.048 7 K CA 1.731 57.734 56.287 -0.474 0.000 0.928 7 K CB -0.429 31.968 32.500 -0.171 0.000 0.713 7 K HN 0.287 nan 8.250 nan 0.000 0.442 8 D N 0.371 120.587 120.400 -0.306 0.000 2.097 8 D HA -0.167 4.477 4.640 0.006 0.000 0.195 8 D C 1.694 177.559 176.300 -0.725 0.000 0.989 8 D CA 0.908 54.720 54.000 -0.313 0.000 0.827 8 D CB -0.268 40.508 40.800 -0.041 0.000 0.966 8 D HN 0.032 nan 8.370 nan 0.000 0.456 9 F N 1.908 121.032 119.950 -1.377 0.000 2.075 9 F HA -0.112 4.418 4.527 0.006 0.000 0.297 9 F C 2.245 177.606 175.800 -0.732 0.000 1.113 9 F CA 1.338 58.438 58.000 -1.500 0.000 1.218 9 F CB -0.903 37.402 39.000 -1.157 0.000 0.984 9 F HN -0.058 nan 8.300 nan 0.000 0.472 10 A N 0.192 122.583 122.820 -0.715 0.000 1.908 10 A HA -0.223 4.101 4.320 0.006 0.000 0.218 10 A C 2.310 179.636 177.584 -0.430 0.000 1.181 10 A CA 1.957 53.584 52.037 -0.683 0.000 0.627 10 A CB -0.707 17.732 19.000 -0.934 0.000 0.818 10 A HN 0.478 nan 8.150 nan 0.000 0.445 11 K N -1.064 119.111 120.400 -0.375 0.000 2.103 11 K HA -0.054 4.269 4.320 0.006 0.000 0.204 11 K C 2.048 178.575 176.600 -0.121 0.000 1.052 11 K CA 1.511 57.670 56.287 -0.214 0.000 0.945 11 K CB -0.305 32.090 32.500 -0.176 0.000 0.722 11 K HN 0.454 nan 8.250 nan 0.000 0.443 12 T N 1.419 115.898 114.554 -0.124 0.000 2.720 12 T HA -0.181 4.173 4.350 0.006 0.000 0.268 12 T C 1.720 176.461 174.700 0.068 0.000 1.037 12 T CA 1.415 63.532 62.100 0.028 0.000 1.144 12 T CB -0.131 68.811 68.868 0.124 0.000 0.864 12 T HN 0.133 nan 8.240 nan 0.000 0.444 13 M N 1.120 120.686 119.600 -0.057 0.000 2.175 13 M HA 0.017 4.501 4.480 0.006 0.000 0.264 13 M C 2.049 178.386 176.300 0.061 0.000 1.063 13 M CA 1.091 56.375 55.300 -0.027 0.000 1.119 13 M CB -0.609 31.836 32.600 -0.258 0.000 1.377 13 M HN 0.044 nan 8.290 nan 0.000 0.415 14 V N 0.742 120.646 119.914 -0.016 0.000 2.287 14 V HA -0.319 3.804 4.120 0.006 0.000 0.248 14 V C 2.008 178.134 176.094 0.053 0.000 1.053 14 V CA 2.229 64.533 62.300 0.007 0.000 1.027 14 V CB -1.056 30.736 31.823 -0.051 0.000 0.646 14 V HN 0.420 nan 8.190 nan 0.000 0.447 15 D N -0.612 119.825 120.400 0.061 0.000 2.104 15 D HA -0.204 4.440 4.640 0.006 0.000 0.194 15 D C 1.904 178.283 176.300 0.133 0.000 0.994 15 D CA 1.505 55.552 54.000 0.077 0.000 0.830 15 D CB -0.378 40.476 40.800 0.090 0.000 0.959 15 D HN 0.473 nan 8.370 nan 0.000 0.452 16 F N 1.229 121.216 119.950 0.061 0.000 2.102 16 F HA -0.149 4.381 4.527 0.005 0.000 0.298 16 F C 2.250 178.134 175.800 0.140 0.000 1.105 16 F CA 1.169 59.227 58.000 0.096 0.000 1.239 16 F CB -0.177 38.877 39.000 0.091 0.000 0.991 16 F HN -0.133 nan 8.300 nan 0.000 0.474 17 I N 0.136 120.898 120.570 0.320 0.000 2.179 17 I HA -0.318 3.856 4.170 0.006 0.000 0.242 17 I C 2.702 178.959 176.117 0.234 0.000 1.088 17 I CA 1.214 62.693 61.300 0.298 0.000 1.357 17 I CB -0.916 37.260 38.000 0.294 0.000 1.051 17 I HN 0.250 nan 8.210 nan 0.000 0.409 18 A N 0.217 123.130 122.820 0.154 0.000 1.877 18 A HA -0.214 4.109 4.320 0.006 0.000 0.216 18 A C 2.275 179.882 177.584 0.038 0.000 1.186 18 A CA 1.533 53.637 52.037 0.112 0.000 0.620 18 A CB -0.502 18.488 19.000 -0.017 0.000 0.822 18 A HN 0.347 nan 8.150 nan 0.000 0.443 19 E N -1.231 118.951 120.200 -0.031 0.000 2.085 19 E HA -0.217 4.137 4.350 0.006 0.000 0.194 19 E C 1.833 178.345 176.600 -0.147 0.000 0.994 19 E CA 1.614 57.952 56.400 -0.103 0.000 0.801 19 E CB -0.441 29.175 29.700 -0.139 0.000 0.743 19 E HN 0.801 nan 8.360 nan 0.000 0.453 20 Y N 1.309 121.426 120.300 -0.304 0.000 2.114 20 Y HA -0.178 4.376 4.550 0.007 0.000 0.284 20 Y C 2.216 178.028 175.900 -0.146 0.000 1.143 20 Y CA 1.540 59.476 58.100 -0.274 0.000 1.135 20 Y CB -0.493 37.795 38.460 -0.286 0.000 0.980 20 Y HN -0.076 nan 8.280 nan 0.000 0.499 21 L N -0.151 120.935 121.223 -0.228 0.000 2.109 21 L HA -0.125 4.219 4.340 0.006 0.000 0.207 21 L C 2.316 178.859 176.870 -0.545 0.000 1.086 21 L CA 1.191 55.820 54.840 -0.351 0.000 0.760 21 L CB -0.522 41.578 42.059 0.069 0.000 0.910 21 L HN 0.155 nan 8.230 nan 0.000 0.437 22 E N 0.412 120.444 120.200 -0.279 0.000 2.347 22 E HA -0.114 4.240 4.350 0.006 0.000 0.196 22 E C 0.585 176.995 176.600 -0.318 0.000 1.008 22 E CA 0.826 57.065 56.400 -0.268 0.000 0.852 22 E CB -0.227 29.424 29.700 -0.083 0.000 0.783 22 E HN 0.581 nan 8.360 nan 0.000 0.505 23 N N -0.027 118.475 118.700 -0.331 0.000 2.338 23 N HA 0.192 4.936 4.740 0.006 0.000 0.251 23 N C 1.068 176.367 175.510 -0.352 0.000 1.199 23 N CA -0.089 52.792 53.050 -0.283 0.000 0.879 23 N CB 0.611 38.978 38.487 -0.199 0.000 1.159 23 N HN -0.002 nan 8.380 nan 0.000 0.514 24 I N 0.582 120.859 120.570 -0.487 0.000 2.614 24 I HA -0.146 4.027 4.170 0.006 0.000 0.258 24 I C 1.700 177.612 176.117 -0.342 0.000 1.189 24 I CA 1.064 62.053 61.300 -0.519 0.000 1.462 24 I CB 0.185 37.839 38.000 -0.577 0.000 1.092 24 I HN 0.153 nan 8.210 nan 0.000 0.442 25 R N 0.419 120.753 120.500 -0.276 0.000 2.285 25 R HA -0.129 4.215 4.340 0.006 0.000 0.213 25 R C 1.636 177.831 176.300 -0.174 0.000 1.068 25 R CA 0.878 56.861 56.100 -0.195 0.000 1.004 25 R CB -0.173 30.024 30.300 -0.172 0.000 0.873 25 R HN 0.511 nan 8.270 nan 0.000 0.467 26 E N 0.170 120.256 120.200 -0.190 0.000 2.358 26 E HA -0.023 4.330 4.350 0.006 0.000 0.195 26 E C 0.166 176.673 176.600 -0.156 0.000 1.010 26 E CA 0.250 56.562 56.400 -0.148 0.000 0.856 26 E CB 0.288 29.907 29.700 -0.135 0.000 0.795 26 E HN 0.106 nan 8.360 nan 0.000 0.504 27 R N 1.643 122.000 120.500 -0.237 0.000 2.490 27 R HA 0.240 4.583 4.340 0.006 0.000 0.280 27 R C 0.208 176.394 176.300 -0.190 0.000 1.077 27 R CA -0.024 55.883 56.100 -0.321 0.000 1.065 27 R CB 0.515 30.367 30.300 -0.745 0.000 1.003 27 R HN 0.072 nan 8.270 nan 0.000 0.470 28 R N 1.003 121.441 120.500 -0.104 0.000 2.410 28 R HA 0.101 4.445 4.340 0.006 0.000 0.288 28 R C 1.504 177.846 176.300 0.070 0.000 1.051 28 R CA -0.356 55.741 56.100 -0.004 0.000 1.021 28 R CB 0.724 31.030 30.300 0.009 0.000 1.032 28 R HN 0.484 nan 8.270 nan 0.000 0.481 29 V N 0.656 120.630 119.914 0.100 0.000 2.951 29 V HA 0.097 4.221 4.120 0.006 0.000 0.255 29 V C 0.837 177.021 176.094 0.150 0.000 1.088 29 V CA 0.850 63.262 62.300 0.187 0.000 1.109 29 V CB -0.307 31.668 31.823 0.254 0.000 0.724 29 V HN 0.463 nan 8.190 nan 0.000 0.471 30 L N 2.117 123.387 121.223 0.079 0.000 2.272 30 L HA 0.515 4.859 4.340 0.006 0.000 0.289 30 L C -2.314 174.562 176.870 0.011 0.000 1.032 30 L CA -1.829 53.035 54.840 0.041 0.000 0.810 30 L CB 1.551 43.618 42.059 0.015 0.000 1.205 30 L HN 0.116 nan 8.230 nan 0.000 0.422 31 P HA -0.011 nan 4.420 nan 0.000 0.268 31 P C 0.318 177.579 177.300 -0.066 0.000 1.205 31 P CA -0.252 62.811 63.100 -0.061 0.000 0.771 31 P CB 0.575 32.207 31.700 -0.113 0.000 0.858 32 E N 2.587 122.741 120.200 -0.078 0.000 2.158 32 E HA -0.040 4.314 4.350 0.006 0.000 0.191 32 E C 0.693 177.235 176.600 -0.096 0.000 0.982 32 E CA 0.703 57.062 56.400 -0.068 0.000 0.823 32 E CB -0.907 28.762 29.700 -0.050 0.000 0.766 32 E HN 0.312 nan 8.360 nan 0.000 0.468 33 V N -0.224 119.580 119.914 -0.183 0.000 3.003 33 V HA 0.357 4.481 4.120 0.006 0.000 0.305 33 V C 0.084 176.100 176.094 -0.130 0.000 1.078 33 V CA -0.903 61.261 62.300 -0.227 0.000 1.083 33 V CB 0.588 32.044 31.823 -0.613 0.000 1.039 33 V HN -0.057 nan 8.190 nan 0.000 0.481 34 K N 2.529 122.914 120.400 -0.024 0.000 2.118 34 K HA 0.535 4.859 4.320 0.006 0.000 0.254 34 K C -2.608 174.066 176.600 0.123 0.000 0.961 34 K CA -1.841 54.469 56.287 0.038 0.000 0.876 34 K CB 1.210 33.737 32.500 0.046 0.000 1.077 34 K HN 0.549 nan 8.250 nan 0.000 0.440 35 P HA -0.103 nan 4.420 nan 0.000 0.263 35 P C 0.441 177.814 177.300 0.121 0.000 1.168 35 P CA 1.181 64.356 63.100 0.125 0.000 0.759 35 P CB 0.366 32.109 31.700 0.072 0.000 0.782 36 G N 2.435 111.302 108.800 0.113 0.000 2.175 36 G HA2 -0.346 3.617 3.960 0.006 0.000 0.244 36 G HA3 -0.346 3.617 3.960 0.006 0.000 0.244 36 G C 0.758 175.679 174.900 0.036 0.000 0.982 36 G CA 0.334 45.462 45.100 0.047 0.000 0.641 36 G HN 0.636 nan 8.290 nan 0.000 0.527 37 Y N -0.049 120.253 120.300 0.003 0.000 2.421 37 Y HA 0.333 4.882 4.550 -0.001 0.000 0.292 37 Y C 2.256 178.159 175.900 0.004 0.000 1.136 37 Y CA 1.470 59.573 58.100 0.004 0.000 1.255 37 Y CB -0.298 38.165 38.460 0.005 0.000 0.991 37 Y HN 0.321 nan 8.280 nan 0.000 0.552 38 L N 1.392 122.041 121.223 -0.956 0.000 2.102 38 L HA 0.044 4.388 4.340 0.006 0.000 0.202 38 L C 2.496 179.152 176.870 -0.357 0.000 1.076 38 L CA 1.764 56.057 54.840 -0.912 0.000 0.761 38 L CB -1.157 40.395 42.059 -0.845 0.000 0.921 38 L HN 0.328 nan 8.230 nan 0.000 0.444 39 K N -0.162 120.096 120.400 -0.236 0.000 2.059 39 K HA -0.176 4.148 4.320 0.006 0.000 0.212 39 K C -0.532 176.012 176.600 -0.093 0.000 1.050 39 K CA 2.152 58.362 56.287 -0.128 0.000 0.927 39 K CB -1.153 31.295 32.500 -0.087 0.000 0.714 39 K HN 0.238 nan 8.250 nan 0.000 0.447 40 P HA -0.155 nan 4.420 nan 0.000 0.220 40 P C 0.684 177.962 177.300 -0.036 0.000 1.144 40 P CA 1.181 64.256 63.100 -0.041 0.000 0.800 40 P CB 0.065 31.754 31.700 -0.018 0.000 0.772 41 L N -1.637 119.551 121.223 -0.057 0.000 2.529 41 L HA 0.185 4.528 4.340 0.006 0.000 0.223 41 L C 1.252 178.103 176.870 -0.032 0.000 1.113 41 L CA -0.024 54.798 54.840 -0.031 0.000 0.861 41 L CB -0.262 41.785 42.059 -0.020 0.000 1.012 41 L HN 0.014 nan 8.230 nan 0.000 0.461 42 I N -4.637 115.905 120.570 -0.046 0.000 2.934 42 I HA 0.601 4.775 4.170 0.006 0.000 0.306 42 I C -2.639 173.458 176.117 -0.033 0.000 1.110 42 I CA -2.425 58.852 61.300 -0.037 0.000 1.019 42 I CB 1.415 39.390 38.000 -0.043 0.000 1.227 42 I HN -0.277 nan 8.210 nan 0.000 0.434 43 P HA 0.158 nan 4.420 nan 0.000 0.271 43 P C -0.455 176.831 177.300 -0.023 0.000 1.233 43 P CA -0.166 62.921 63.100 -0.022 0.000 0.789 43 P CB 0.481 32.169 31.700 -0.019 0.000 0.951 44 D N -0.779 119.608 120.400 -0.020 0.000 2.349 44 D HA 0.203 4.846 4.640 0.006 0.000 0.215 44 D C 0.368 176.658 176.300 -0.017 0.000 1.016 44 D CA 0.521 54.510 54.000 -0.020 0.000 0.870 44 D CB 0.483 41.272 40.800 -0.017 0.000 0.917 44 D HN 0.357 nan 8.370 nan 0.000 0.524 45 A N 0.443 123.254 122.820 -0.015 0.000 2.556 45 A HA 0.653 4.976 4.320 0.006 0.000 0.294 45 A C -0.729 176.848 177.584 -0.012 0.000 1.091 45 A CA -0.606 51.424 52.037 -0.013 0.000 0.704 45 A CB 1.552 20.546 19.000 -0.011 0.000 1.300 45 A HN 0.045 nan 8.150 nan 0.000 0.406 46 A N 1.822 124.636 122.820 -0.010 0.000 2.425 46 A HA 0.604 4.928 4.320 0.006 0.000 0.242 46 A C -1.917 175.663 177.584 -0.008 0.000 1.077 46 A CA -0.763 51.270 52.037 -0.007 0.000 0.781 46 A CB -0.725 18.273 19.000 -0.005 0.000 1.020 46 A HN 0.650 nan 8.150 nan 0.000 0.494 47 P HA 0.184 nan 4.420 nan 0.000 0.275 47 P C 0.201 177.497 177.300 -0.007 0.000 1.227 47 P CA -0.272 62.822 63.100 -0.009 0.000 0.781 47 P CB 0.894 32.588 31.700 -0.011 0.000 0.906 48 E N 1.013 121.208 120.200 -0.007 0.000 2.106 48 E HA -0.060 4.293 4.350 0.006 0.000 0.192 48 E C 0.342 176.939 176.600 -0.005 0.000 0.984 48 E CA 1.367 57.764 56.400 -0.006 0.000 0.806 48 E CB 0.090 29.786 29.700 -0.006 0.000 0.750 48 E HN 0.408 nan 8.360 nan 0.000 0.458 49 K N 1.088 121.484 120.400 -0.007 0.000 2.156 49 K HA 0.351 4.674 4.320 0.006 0.000 0.250 49 K C -2.304 174.292 176.600 -0.007 0.000 0.955 49 K CA -2.520 53.764 56.287 -0.006 0.000 0.855 49 K CB 0.504 32.999 32.500 -0.009 0.000 1.101 49 K HN -0.078 nan 8.250 nan 0.000 0.434 50 P HA 0.111 nan 4.420 nan 0.000 0.268 50 P C -0.428 176.863 177.300 -0.015 0.000 1.204 50 P CA 0.085 63.184 63.100 -0.002 0.000 0.768 50 P CB 0.825 32.530 31.700 0.007 0.000 0.842 51 E N 1.689 121.876 120.200 -0.022 0.000 2.359 51 E HA 0.241 4.594 4.350 0.006 0.000 0.255 51 E C 0.048 176.609 176.600 -0.065 0.000 1.191 51 E CA -0.840 55.533 56.400 -0.045 0.000 0.952 51 E CB 0.839 30.512 29.700 -0.046 0.000 1.152 51 E HN 0.363 nan 8.360 nan 0.000 0.496 52 K N 1.774 122.105 120.400 -0.115 0.000 2.172 52 K HA 0.088 4.412 4.320 0.006 0.000 0.276 52 K C 1.148 177.598 176.600 -0.250 0.000 1.013 52 K CA -0.483 55.688 56.287 -0.194 0.000 0.913 52 K CB 1.112 33.449 32.500 -0.272 0.000 1.055 52 K HN 0.716 nan 8.250 nan 0.000 0.461 53 W N 3.280 124.374 121.300 -0.343 0.000 2.342 53 W HA -0.247 4.417 4.660 0.008 0.000 0.297 53 W C 0.717 176.958 176.519 -0.463 0.000 1.213 53 W CA 0.897 57.831 57.345 -0.685 0.000 1.251 53 W CB -0.548 28.201 29.460 -1.185 0.000 1.136 53 W HN 0.592 nan 8.180 nan 0.000 0.526 54 Q N 1.164 120.354 119.800 -1.016 0.000 2.181 54 Q HA -0.170 4.173 4.340 0.006 0.000 0.205 54 Q C 1.801 177.602 176.000 -0.332 0.000 0.980 54 Q CA 2.412 57.710 55.803 -0.842 0.000 0.862 54 Q CB -0.494 27.683 28.738 -0.934 0.000 0.905 54 Q HN 0.241 nan 8.270 nan 0.000 0.429 55 D N -0.796 119.437 120.400 -0.278 0.000 2.149 55 D HA -0.077 4.567 4.640 0.006 0.000 0.201 55 D C 1.853 178.103 176.300 -0.084 0.000 0.972 55 D CA 0.726 54.636 54.000 -0.149 0.000 0.835 55 D CB 0.024 40.744 40.800 -0.133 0.000 0.966 55 D HN 0.077 nan 8.370 nan 0.000 0.476 56 V N 1.217 121.082 119.914 -0.082 0.000 2.295 56 V HA -0.267 3.857 4.120 0.006 0.000 0.246 56 V C 2.462 178.582 176.094 0.043 0.000 1.049 56 V CA 1.387 63.682 62.300 -0.009 0.000 1.024 56 V CB -0.407 31.419 31.823 0.006 0.000 0.648 56 V HN 0.123 nan 8.190 nan 0.000 0.447 57 M N -0.182 119.475 119.600 0.095 0.000 2.106 57 M HA -0.230 4.254 4.480 0.006 0.000 0.259 57 M C 2.163 178.484 176.300 0.035 0.000 1.068 57 M CA 1.838 57.225 55.300 0.146 0.000 1.100 57 M CB -0.691 32.114 32.600 0.341 0.000 1.351 57 M HN 0.323 nan 8.290 nan 0.000 0.404 58 Q N -0.587 119.223 119.800 0.016 0.000 2.170 58 Q HA -0.175 4.169 4.340 0.006 0.000 0.203 58 Q C 1.303 177.315 176.000 0.019 0.000 0.976 58 Q CA 1.412 57.224 55.803 0.016 0.000 0.858 58 Q CB -0.229 28.502 28.738 -0.012 0.000 0.907 58 Q HN 0.534 nan 8.270 nan 0.000 0.433 59 D N 0.221 120.625 120.400 0.007 0.000 2.312 59 D HA -0.083 4.561 4.640 0.006 0.000 0.211 59 D C 1.672 177.982 176.300 0.016 0.000 0.964 59 D CA 0.411 54.420 54.000 0.015 0.000 0.877 59 D CB 0.105 40.910 40.800 0.008 0.000 0.924 59 D HN 0.171 nan 8.370 nan 0.000 0.515 60 I N 1.190 121.745 120.570 -0.026 0.000 2.113 60 I HA -0.191 3.983 4.170 0.006 0.000 0.238 60 I C 2.170 178.318 176.117 0.052 0.000 1.070 60 I CA 1.232 62.490 61.300 -0.069 0.000 1.332 60 I CB -1.014 36.767 38.000 -0.365 0.000 1.044 60 I HN 0.039 nan 8.210 nan 0.000 0.402 61 E N 0.265 120.536 120.200 0.119 0.000 2.150 61 E HA -0.190 4.163 4.350 0.006 0.000 0.193 61 E C 2.299 178.972 176.600 0.121 0.000 0.985 61 E CA 0.643 57.148 56.400 0.175 0.000 0.814 61 E CB -0.222 29.606 29.700 0.213 0.000 0.752 61 E HN 0.447 nan 8.360 nan 0.000 0.466 62 R N 0.573 121.130 120.500 0.094 0.000 2.066 62 R HA -0.070 4.273 4.340 0.006 0.000 0.232 62 R C 2.069 178.438 176.300 0.115 0.000 1.131 62 R CA 1.263 57.415 56.100 0.087 0.000 0.955 62 R CB 0.223 30.560 30.300 0.061 0.000 0.851 62 R HN -0.005 nan 8.270 nan 0.000 0.432 63 V N 0.062 120.043 119.914 0.112 0.000 3.048 63 V HA -0.017 4.107 4.120 0.006 0.000 0.241 63 V C 1.961 178.180 176.094 0.209 0.000 1.129 63 V CA 0.446 62.834 62.300 0.148 0.000 1.128 63 V CB 0.305 32.164 31.823 0.061 0.000 0.849 63 V HN 0.211 nan 8.190 nan 0.000 0.475 64 I N -0.429 120.222 120.570 0.136 0.000 2.499 64 I HA 0.014 4.188 4.170 0.006 0.000 0.243 64 I C 2.392 178.577 176.117 0.113 0.000 1.085 64 I CA 1.302 62.676 61.300 0.123 0.000 1.422 64 I CB -0.887 37.146 38.000 0.055 0.000 1.165 64 I HN 0.219 nan 8.210 nan 0.000 0.440 65 M N 0.673 120.336 119.600 0.105 0.000 2.213 65 M HA -0.095 4.389 4.480 0.006 0.000 0.263 65 M C -0.312 176.029 176.300 0.069 0.000 1.062 65 M CA 1.619 56.983 55.300 0.107 0.000 1.105 65 M CB -2.404 30.312 32.600 0.193 0.000 1.385 65 M HN 0.079 nan 8.290 nan 0.000 0.417 66 P HA -0.053 nan 4.420 nan 0.000 0.220 66 P C 1.256 178.413 177.300 -0.238 0.000 1.148 66 P CA 1.397 64.439 63.100 -0.097 0.000 0.803 66 P CB -0.225 31.380 31.700 -0.158 0.000 0.782 67 G N -1.283 107.402 108.800 -0.191 0.000 3.126 67 G HA2 0.139 4.102 3.960 0.006 0.000 0.224 67 G HA3 0.139 4.102 3.960 0.006 0.000 0.224 67 G C 0.161 174.996 174.900 -0.108 0.000 1.142 67 G CA 0.025 45.028 45.100 -0.162 0.000 0.759 67 G HN 0.112 nan 8.290 nan 0.000 0.550 68 V N 1.473 121.277 119.914 -0.182 0.000 2.583 68 V HA 0.273 4.396 4.120 0.006 0.000 0.287 68 V C 0.469 176.191 176.094 -0.620 0.000 1.051 68 V CA -0.112 61.988 62.300 -0.333 0.000 1.010 68 V CB 1.490 33.109 31.823 -0.339 0.000 0.988 68 V HN 0.115 nan 8.190 nan 0.000 0.478 69 T N 4.714 118.858 114.554 -0.683 0.000 2.780 69 T HA 0.248 4.602 4.350 0.006 0.000 0.294 69 T C 0.131 174.042 174.700 -1.314 0.000 0.949 69 T CA -0.216 61.239 62.100 -1.075 0.000 1.074 69 T CB -0.141 67.844 68.868 -1.471 0.000 0.910 69 T HN 0.596 nan 8.240 nan 0.000 0.501 70 H N 3.482 122.074 119.070 -0.796 0.000 2.923 70 H HA 0.052 4.611 4.556 0.005 0.000 0.251 70 H C 0.330 175.281 175.328 -0.628 0.000 1.741 70 H CA -0.391 55.379 56.048 -0.463 0.000 1.387 70 H CB -0.092 29.583 29.762 -0.145 0.000 1.740 70 H HN 0.831 nan 8.280 nan 0.000 0.544 71 W N 0.194 121.224 121.300 -0.450 0.000 2.364 71 W HA -0.135 4.529 4.660 0.007 0.000 0.281 71 W C 1.565 177.905 176.519 -0.299 0.000 1.219 71 W CA 0.471 57.501 57.345 -0.525 0.000 1.220 71 W CB -0.032 29.093 29.460 -0.557 0.000 1.127 71 W HN 0.572 nan 8.180 nan 0.000 0.556 72 H N -0.860 118.397 119.070 0.312 0.000 2.526 72 H HA 0.171 4.730 4.556 0.005 0.000 0.274 72 H C 0.809 176.301 175.328 0.273 0.000 0.999 72 H CA 0.472 56.714 56.048 0.323 0.000 1.157 72 H CB -0.201 29.788 29.762 0.379 0.000 1.407 72 H HN -0.108 nan 8.280 nan 0.000 0.568 73 S N 2.899 118.737 115.700 0.230 0.000 2.531 73 S HA 0.067 4.540 4.470 0.006 0.000 0.279 73 S C -1.363 173.327 174.600 0.151 0.000 1.305 73 S CA -1.284 57.002 58.200 0.142 0.000 1.058 73 S CB 1.165 64.420 63.200 0.091 0.000 0.899 73 S HN 0.064 nan 8.310 nan 0.000 0.493 74 P HA 0.027 nan 4.420 nan 0.000 0.234 74 P C 0.184 177.446 177.300 -0.063 0.000 1.167 74 P CA 0.829 63.961 63.100 0.053 0.000 0.763 74 P CB 0.004 31.749 31.700 0.075 0.000 0.835 75 K N -1.850 118.537 120.400 -0.021 0.000 2.426 75 K HA 0.105 4.428 4.320 0.006 0.000 0.193 75 K C 0.195 176.742 176.600 -0.088 0.000 1.028 75 K CA 0.040 56.326 56.287 -0.002 0.000 1.047 75 K CB -0.053 32.502 32.500 0.092 0.000 0.821 75 K HN 0.073 nan 8.250 nan 0.000 0.513 76 F N 1.553 121.363 119.950 -0.235 0.000 2.361 76 F HA 0.222 4.753 4.527 0.006 0.000 0.364 76 F C -0.627 175.034 175.800 -0.233 0.000 1.117 76 F CA -0.972 56.941 58.000 -0.146 0.000 1.071 76 F CB 0.575 39.528 39.000 -0.079 0.000 1.188 76 F HN 0.031 nan 8.300 nan 0.000 0.464 77 H N 5.116 124.171 119.070 -0.024 0.000 2.680 77 H HA 0.557 5.117 4.556 0.006 0.000 0.260 77 H C 0.385 175.734 175.328 0.035 0.000 1.328 77 H CA -0.469 55.585 56.048 0.011 0.000 1.269 77 H CB 0.486 30.182 29.762 -0.109 0.000 1.446 77 H HN 0.730 nan 8.280 nan 0.000 0.527 78 A N 1.637 124.670 122.820 0.355 0.000 2.256 78 A HA 0.056 4.379 4.320 0.006 0.000 0.276 78 A C 0.611 178.208 177.584 0.020 0.000 1.259 78 A CA -0.170 52.087 52.037 0.366 0.000 0.813 78 A CB 0.118 19.474 19.000 0.594 0.000 1.200 78 A HN 0.732 nan 8.150 nan 0.000 0.506 79 Y N -1.389 118.916 120.300 0.008 0.000 2.128 79 Y HA -0.037 4.516 4.550 0.005 0.000 0.284 79 Y C 0.371 175.939 175.900 -0.554 0.000 1.154 79 Y CA 2.188 60.114 58.100 -0.288 0.000 1.149 79 Y CB -0.106 38.187 38.460 -0.279 0.000 0.976 79 Y HN 0.430 nan 8.280 nan 0.000 0.505 80 F N -1.747 118.209 119.950 0.010 0.000 2.685 80 F HA 0.416 4.947 4.527 0.006 0.000 0.315 80 F C -2.372 173.417 175.800 -0.018 0.000 1.126 80 F CA -3.285 54.612 58.000 -0.171 0.000 0.950 80 F CB 0.709 39.544 39.000 -0.275 0.000 1.360 80 F HN -0.360 nan 8.300 nan 0.000 0.469 81 P HA 0.120 nan 4.420 nan 0.000 0.268 81 P C -0.724 176.740 177.300 0.273 0.000 1.205 81 P CA 0.027 63.300 63.100 0.289 0.000 0.771 81 P CB 0.474 32.399 31.700 0.374 0.000 0.858 82 T N 1.977 116.677 114.554 0.243 0.000 2.743 82 T HA 0.467 4.820 4.350 0.006 0.000 0.292 82 T C 0.326 175.249 174.700 0.373 0.000 0.972 82 T CA -0.212 62.025 62.100 0.229 0.000 0.967 82 T CB 0.605 69.509 68.868 0.060 0.000 0.926 82 T HN 0.471 nan 8.240 nan 0.000 0.459 83 A N 4.179 127.195 122.820 0.327 0.000 2.462 83 A HA 0.511 4.835 4.320 0.006 0.000 0.243 83 A C 0.376 178.079 177.584 0.198 0.000 1.076 83 A CA -0.331 51.858 52.037 0.253 0.000 0.773 83 A CB -0.116 19.006 19.000 0.203 0.000 1.010 83 A HN 0.882 nan 8.150 nan 0.000 0.493 84 N N -0.135 118.590 118.700 0.042 0.000 2.324 84 N HA 0.562 5.306 4.740 0.006 0.000 0.285 84 N C -0.982 174.428 175.510 -0.167 0.000 1.076 84 N CA 0.244 53.225 53.050 -0.115 0.000 0.864 84 N CB 1.782 39.998 38.487 -0.452 0.000 1.632 84 N HN 0.885 nan 8.380 nan 0.000 0.478 85 S N 1.687 117.318 115.700 -0.115 0.000 2.570 85 S HA 0.349 4.822 4.470 0.006 0.000 0.270 85 S C -0.186 174.420 174.600 0.011 0.000 1.149 85 S CA -0.596 57.551 58.200 -0.087 0.000 0.837 85 S CB 0.613 63.852 63.200 0.066 0.000 1.124 85 S HN 0.446 nan 8.310 nan 0.000 0.465 86 Y N 1.010 121.374 120.300 0.108 0.000 2.181 86 Y HA 0.140 4.693 4.550 0.005 0.000 0.288 86 Y C -0.914 175.044 175.900 0.097 0.000 1.146 86 Y CA 1.134 59.285 58.100 0.084 0.000 1.164 86 Y CB -2.245 36.251 38.460 0.060 0.000 0.982 86 Y HN 0.530 nan 8.280 nan 0.000 0.515 87 P HA -0.167 nan 4.420 nan 0.000 0.216 87 P C 1.435 178.907 177.300 0.286 0.000 1.150 87 P CA 2.309 65.573 63.100 0.273 0.000 0.837 87 P CB -0.105 31.755 31.700 0.267 0.000 0.786 88 A N -0.914 122.015 122.820 0.181 0.000 1.969 88 A HA -0.138 4.185 4.320 0.006 0.000 0.218 88 A C 2.178 179.777 177.584 0.026 0.000 1.169 88 A CA 1.155 53.234 52.037 0.069 0.000 0.635 88 A CB -1.531 17.483 19.000 0.023 0.000 0.810 88 A HN 0.105 nan 8.150 nan 0.000 0.445 89 I N -0.339 120.276 120.570 0.075 0.000 2.179 89 I HA -0.228 3.946 4.170 0.006 0.000 0.242 89 I C 2.303 178.457 176.117 0.060 0.000 1.088 89 I CA 1.241 62.577 61.300 0.059 0.000 1.357 89 I CB -0.283 37.795 38.000 0.132 0.000 1.051 89 I HN 0.159 nan 8.210 nan 0.000 0.409 90 V N 0.936 120.930 119.914 0.132 0.000 2.358 90 V HA -0.264 3.859 4.120 0.006 0.000 0.246 90 V C 2.692 178.856 176.094 0.117 0.000 1.047 90 V CA 1.873 64.271 62.300 0.163 0.000 1.035 90 V CB -1.064 30.897 31.823 0.230 0.000 0.658 90 V HN 0.487 nan 8.190 nan 0.000 0.452 91 A N -0.132 122.668 122.820 -0.034 0.000 1.902 91 A HA -0.253 4.071 4.320 0.006 0.000 0.217 91 A C 2.003 179.387 177.584 -0.332 0.000 1.181 91 A CA 2.021 53.700 52.037 -0.597 0.000 0.623 91 A CB -0.614 17.800 19.000 -0.976 0.000 0.818 91 A HN 0.508 nan 8.150 nan 0.000 0.443 92 D N -0.615 119.670 120.400 -0.192 0.000 2.219 92 D HA -0.089 4.554 4.640 0.006 0.000 0.205 92 D C 1.959 178.206 176.300 -0.089 0.000 0.970 92 D CA 1.002 54.914 54.000 -0.146 0.000 0.851 92 D CB -0.288 40.430 40.800 -0.137 0.000 0.943 92 D HN 0.505 nan 8.370 nan 0.000 0.488 93 M N -0.279 119.292 119.600 -0.049 0.000 2.080 93 M HA -0.173 4.310 4.480 0.006 0.000 0.260 93 M C 2.043 178.342 176.300 -0.002 0.000 1.068 93 M CA 0.989 56.288 55.300 -0.002 0.000 1.109 93 M CB -0.156 32.465 32.600 0.035 0.000 1.342 93 M HN 0.051 nan 8.290 nan 0.000 0.405 94 L N -0.255 120.953 121.223 -0.025 0.000 2.027 94 L HA -0.079 4.265 4.340 0.006 0.000 0.206 94 L C 2.390 179.238 176.870 -0.037 0.000 1.074 94 L CA 1.865 56.694 54.840 -0.018 0.000 0.745 94 L CB -0.805 41.240 42.059 -0.023 0.000 0.898 94 L HN 0.141 nan 8.230 nan 0.000 0.433 95 S N -0.032 115.607 115.700 -0.102 0.000 2.383 95 S HA -0.148 4.326 4.470 0.006 0.000 0.229 95 S C 1.940 176.537 174.600 -0.004 0.000 1.030 95 S CA 1.095 59.268 58.200 -0.046 0.000 1.002 95 S CB -1.072 62.069 63.200 -0.099 0.000 0.829 95 S HN 0.706 nan 8.310 nan 0.000 0.467 96 G N 1.169 109.953 108.800 -0.026 0.000 2.469 96 G HA2 -0.123 3.840 3.960 0.006 0.000 0.220 96 G HA3 -0.123 3.840 3.960 0.006 0.000 0.220 96 G C 1.452 176.343 174.900 -0.015 0.000 1.136 96 G CA 1.002 46.091 45.100 -0.019 0.000 0.759 96 G HN 0.608 nan 8.290 nan 0.000 0.562 97 A N 0.406 123.221 122.820 -0.010 0.000 2.021 97 A HA 0.304 4.628 4.320 0.006 0.000 0.216 97 A C 2.262 179.848 177.584 0.004 0.000 1.163 97 A CA 1.285 53.312 52.037 -0.017 0.000 0.676 97 A CB -0.162 18.830 19.000 -0.014 0.000 0.818 97 A HN 0.762 nan 8.150 nan 0.000 0.453 98 I N -5.091 115.502 120.570 0.037 0.000 4.323 98 I HA 0.536 4.709 4.170 0.006 0.000 0.328 98 I C 0.927 177.080 176.117 0.059 0.000 1.310 98 I CA 0.067 61.403 61.300 0.060 0.000 1.186 98 I CB 0.208 38.277 38.000 0.115 0.000 1.130 98 I HN 0.093 nan 8.210 nan 0.000 0.411 99 A N 1.749 124.614 122.820 0.074 0.000 2.287 99 A HA 0.629 4.952 4.320 0.006 0.000 0.273 99 A C 0.090 177.675 177.584 0.002 0.000 1.091 99 A CA 0.068 52.135 52.037 0.050 0.000 0.817 99 A CB 0.436 19.492 19.000 0.093 0.000 1.069 99 A HN 0.688 nan 8.150 nan 0.000 0.492 100 C N -0.356 118.931 119.300 -0.022 0.000 2.971 100 C HA 0.672 5.136 4.460 0.006 0.000 0.310 100 C C 1.324 176.312 174.990 -0.003 0.000 1.285 100 C CA -0.583 58.429 59.018 -0.010 0.000 1.593 100 C CB 0.237 27.970 27.740 -0.013 0.000 2.076 100 C HN 0.936 nan 8.230 nan 0.000 0.472 101 I N 1.420 122.004 120.570 0.022 0.000 2.614 101 I HA 0.183 4.357 4.170 0.006 0.000 0.258 101 I C 1.824 177.966 176.117 0.041 0.000 1.189 101 I CA 2.171 63.492 61.300 0.034 0.000 1.462 101 I CB -0.146 37.880 38.000 0.044 0.000 1.092 101 I HN 1.286 nan 8.210 nan 0.000 0.442 102 G N -0.365 108.462 108.800 0.045 0.000 2.145 102 G HA2 -0.318 3.646 3.960 0.006 0.000 0.176 102 G HA3 -0.318 3.646 3.960 0.006 0.000 0.176 102 G C 0.486 175.451 174.900 0.109 0.000 1.013 102 G CA 0.114 45.229 45.100 0.025 0.000 0.689 102 G HN 0.425 nan 8.290 nan 0.000 0.506 103 F N 1.332 121.286 119.950 0.008 0.000 2.060 103 F HA 0.184 4.715 4.527 0.007 0.000 0.295 103 F C 1.931 177.764 175.800 0.054 0.000 1.120 103 F CA 1.918 59.936 58.000 0.029 0.000 1.205 103 F CB -0.003 39.007 39.000 0.017 0.000 0.986 103 F HN 0.321 nan 8.300 nan 0.000 0.470 104 T N 2.174 116.673 114.554 -0.092 0.000 2.779 104 T HA -0.048 4.305 4.350 0.006 0.000 0.296 104 T C -0.278 174.412 174.700 -0.018 0.000 0.938 104 T CA -0.723 61.297 62.100 -0.133 0.000 1.119 104 T CB -0.066 68.786 68.868 -0.027 0.000 0.891 104 T HN 0.398 nan 8.240 nan 0.000 0.526 105 W N 7.361 128.565 121.300 -0.160 0.000 2.476 105 W HA 0.103 4.767 4.660 0.006 0.000 0.338 105 W C -0.905 175.562 176.519 -0.086 0.000 1.328 105 W CA -0.755 56.523 57.345 -0.111 0.000 1.300 105 W CB -0.016 29.380 29.460 -0.108 0.000 1.252 105 W HN 0.631 nan 8.180 nan 0.000 0.568 106 I N 7.840 127.890 120.570 -0.867 0.000 2.406 106 I HA 0.044 4.217 4.170 0.006 0.000 0.293 106 I C 1.104 176.571 176.117 -1.082 0.000 1.101 106 I CA 0.054 60.884 61.300 -0.783 0.000 1.334 106 I CB 0.433 38.093 38.000 -0.567 0.000 1.421 106 I HN 0.568 nan 8.210 nan 0.000 0.513 107 A N 4.523 126.977 122.820 -0.610 0.000 2.415 107 A HA 0.124 4.447 4.320 0.006 0.000 0.248 107 A C 0.902 178.354 177.584 -0.221 0.000 1.299 107 A CA -0.138 51.711 52.037 -0.312 0.000 0.899 107 A CB -0.042 18.950 19.000 -0.014 0.000 0.997 107 A HN 0.636 nan 8.150 nan 0.000 0.506 108 S N 0.673 116.197 115.700 -0.295 0.000 2.465 108 S HA 0.382 4.855 4.470 0.006 0.000 0.279 108 S C -1.374 173.083 174.600 -0.238 0.000 1.201 108 S CA -1.211 56.842 58.200 -0.246 0.000 1.053 108 S CB 0.874 63.897 63.200 -0.295 0.000 0.953 108 S HN 0.170 nan 8.310 nan 0.000 0.488 109 P HA -0.053 nan 4.420 nan 0.000 0.215 109 P C 1.435 178.625 177.300 -0.183 0.000 1.153 109 P CA 1.545 64.558 63.100 -0.145 0.000 0.853 109 P CB -0.032 31.610 31.700 -0.097 0.000 0.788 110 A N -1.056 121.636 122.820 -0.214 0.000 1.877 110 A HA -0.212 4.111 4.320 0.006 0.000 0.216 110 A C 2.460 179.833 177.584 -0.351 0.000 1.186 110 A CA 1.764 53.669 52.037 -0.220 0.000 0.620 110 A CB -1.687 17.216 19.000 -0.162 0.000 0.822 110 A HN 0.212 nan 8.150 nan 0.000 0.443 111 C N -1.209 117.714 119.300 -0.629 0.000 2.432 111 C HA -0.080 4.383 4.460 0.006 0.000 0.277 111 C C 3.125 177.906 174.990 -0.348 0.000 1.249 111 C CA 1.696 60.238 59.018 -0.793 0.000 1.725 111 C CB -1.376 25.900 27.740 -0.773 0.000 2.028 111 C HN 0.657 nan 8.230 nan 0.000 0.477 112 T N 0.321 114.701 114.554 -0.291 0.000 2.770 112 T HA -0.131 4.223 4.350 0.006 0.000 0.263 112 T C 1.647 176.261 174.700 -0.144 0.000 1.039 112 T CA 1.356 63.339 62.100 -0.194 0.000 1.142 112 T CB -0.279 68.482 68.868 -0.179 0.000 0.868 112 T HN 0.638 nan 8.240 nan 0.000 0.435 113 E N 0.592 120.704 120.200 -0.147 0.000 2.106 113 E HA -0.046 4.307 4.350 0.006 0.000 0.192 113 E C 2.113 178.616 176.600 -0.162 0.000 0.984 113 E CA 0.580 56.904 56.400 -0.127 0.000 0.806 113 E CB -0.196 29.436 29.700 -0.114 0.000 0.750 113 E HN 0.189 nan 8.360 nan 0.000 0.458 114 L N 1.577 122.688 121.223 -0.186 0.000 2.083 114 L HA -0.176 4.167 4.340 0.006 0.000 0.209 114 L C 2.237 178.979 176.870 -0.215 0.000 1.083 114 L CA 1.790 56.469 54.840 -0.268 0.000 0.752 114 L CB -0.212 41.699 42.059 -0.246 0.000 0.899 114 L HN 0.051 nan 8.230 nan 0.000 0.433 115 E N -1.144 118.982 120.200 -0.124 0.000 2.077 115 E HA -0.192 4.162 4.350 0.006 0.000 0.193 115 E C 2.078 178.618 176.600 -0.101 0.000 0.989 115 E CA 1.593 57.932 56.400 -0.102 0.000 0.800 115 E CB -0.025 29.626 29.700 -0.082 0.000 0.746 115 E HN 0.375 nan 8.360 nan 0.000 0.452 116 V N 0.315 120.177 119.914 -0.087 0.000 2.295 116 V HA -0.254 3.869 4.120 0.006 0.000 0.246 116 V C 2.376 178.452 176.094 -0.031 0.000 1.049 116 V CA 1.585 63.861 62.300 -0.039 0.000 1.024 116 V CB -0.316 31.494 31.823 -0.023 0.000 0.648 116 V HN 0.230 nan 8.190 nan 0.000 0.447 117 V N -0.737 119.109 119.914 -0.113 0.000 2.358 117 V HA -0.270 3.854 4.120 0.006 0.000 0.246 117 V C 2.495 178.444 176.094 -0.243 0.000 1.047 117 V CA 1.771 63.972 62.300 -0.165 0.000 1.035 117 V CB -0.635 31.013 31.823 -0.291 0.000 0.658 117 V HN 0.400 nan 8.190 nan 0.000 0.452 118 M N -1.147 118.279 119.600 -0.291 0.000 2.159 118 M HA -0.102 4.382 4.480 0.006 0.000 0.263 118 M C 2.161 178.536 176.300 0.125 0.000 1.063 118 M CA 1.640 56.840 55.300 -0.168 0.000 1.110 118 M CB -0.922 31.595 32.600 -0.138 0.000 1.374 118 M HN 0.290 nan 8.290 nan 0.000 0.411 119 M N -0.244 119.411 119.600 0.091 0.000 2.296 119 M HA -0.141 4.343 4.480 0.006 0.000 0.265 119 M C 1.313 177.926 176.300 0.521 0.000 1.064 119 M CA 1.246 56.677 55.300 0.218 0.000 1.109 119 M CB -1.259 31.301 32.600 -0.067 0.000 1.396 119 M HN 0.153 nan 8.290 nan 0.000 0.430 120 D N -0.797 119.827 120.400 0.374 0.000 2.123 120 D HA -0.143 4.500 4.640 0.006 0.000 0.200 120 D C 1.816 178.407 176.300 0.485 0.000 0.976 120 D CA 0.907 55.154 54.000 0.410 0.000 0.831 120 D CB -0.180 40.808 40.800 0.312 0.000 0.974 120 D HN 0.303 nan 8.370 nan 0.000 0.469 121 W N 0.818 122.246 121.300 0.214 0.000 2.335 121 W HA -0.073 4.591 4.660 0.006 0.000 0.311 121 W C 2.222 178.868 176.519 0.212 0.000 1.213 121 W CA 0.272 57.729 57.345 0.188 0.000 1.274 121 W CB -1.178 28.398 29.460 0.193 0.000 1.148 121 W HN 0.030 nan 8.180 nan 0.000 0.498 122 L N 0.416 121.979 121.223 0.567 0.000 2.109 122 L HA 0.105 4.448 4.340 0.006 0.000 0.207 122 L C 2.378 179.488 176.870 0.400 0.000 1.086 122 L CA 2.404 57.556 54.840 0.521 0.000 0.760 122 L CB -1.415 41.044 42.059 0.667 0.000 0.910 122 L HN -0.007 nan 8.230 nan 0.000 0.437 123 G N -0.747 108.314 108.800 0.435 0.000 2.418 123 G HA2 -0.264 3.699 3.960 0.006 0.000 0.217 123 G HA3 -0.264 3.699 3.960 0.006 0.000 0.217 123 G C 1.686 176.559 174.900 -0.045 0.000 1.158 123 G CA 0.778 45.854 45.100 -0.040 0.000 0.771 123 G HN 0.389 nan 8.290 nan 0.000 0.545 124 K N -0.375 120.079 120.400 0.090 0.000 2.097 124 K HA 0.057 4.381 4.320 0.006 0.000 0.206 124 K C 2.603 179.199 176.600 -0.006 0.000 1.049 124 K CA 1.094 57.402 56.287 0.034 0.000 0.933 124 K CB -0.221 32.319 32.500 0.067 0.000 0.717 124 K HN 0.281 nan 8.250 nan 0.000 0.442 125 M N 0.493 120.113 119.600 0.033 0.000 2.159 125 M HA -0.153 4.330 4.480 0.006 0.000 0.263 125 M C 1.634 177.904 176.300 -0.050 0.000 1.063 125 M CA 1.471 56.773 55.300 0.004 0.000 1.110 125 M CB -0.110 32.528 32.600 0.063 0.000 1.374 125 M HN 0.095 nan 8.290 nan 0.000 0.411 126 L N -0.412 120.754 121.223 -0.094 0.000 2.591 126 L HA 0.041 4.384 4.340 0.006 0.000 0.228 126 L C 0.217 176.958 176.870 -0.215 0.000 1.133 126 L CA 0.006 54.741 54.840 -0.176 0.000 0.880 126 L CB -0.419 41.459 42.059 -0.303 0.000 1.033 126 L HN 0.292 nan 8.230 nan 0.000 0.450 127 E N 0.981 121.083 120.200 -0.164 0.000 2.269 127 E HA -0.224 4.130 4.350 0.006 0.000 0.223 127 E C -0.142 176.334 176.600 -0.207 0.000 1.244 127 E CA 0.101 56.408 56.400 -0.155 0.000 0.713 127 E CB -1.329 28.289 29.700 -0.138 0.000 1.178 127 E HN 0.469 nan 8.360 nan 0.000 0.370 128 L N 0.336 121.400 121.223 -0.265 0.000 2.461 128 L HA 0.187 4.530 4.340 0.006 0.000 0.272 128 L C -1.576 175.252 176.870 -0.070 0.000 1.197 128 L CA -1.661 53.004 54.840 -0.292 0.000 0.836 128 L CB -0.134 41.631 42.059 -0.490 0.000 1.105 128 L HN -0.107 nan 8.230 nan 0.000 0.477 129 P HA -0.071 nan 4.420 nan 0.000 0.266 129 P C 0.113 177.462 177.300 0.081 0.000 1.193 129 P CA 0.136 63.279 63.100 0.072 0.000 0.770 129 P CB 0.673 32.434 31.700 0.101 0.000 0.836 130 A N 3.244 126.074 122.820 0.017 0.000 2.024 130 A HA -0.239 4.085 4.320 0.006 0.000 0.220 130 A C 1.709 179.300 177.584 0.011 0.000 1.164 130 A CA 1.709 53.760 52.037 0.023 0.000 0.643 130 A CB -0.984 18.019 19.000 0.005 0.000 0.806 130 A HN 0.604 nan 8.150 nan 0.000 0.451 131 E N -0.902 119.247 120.200 -0.085 0.000 2.265 131 E HA -0.135 4.219 4.350 0.006 0.000 0.196 131 E C 0.985 177.458 176.600 -0.211 0.000 0.996 131 E CA 1.109 57.389 56.400 -0.200 0.000 0.832 131 E CB -0.357 29.119 29.700 -0.373 0.000 0.756 131 E HN 0.758 nan 8.360 nan 0.000 0.491 132 F N -0.076 119.913 119.950 0.064 0.000 2.776 132 F HA 0.203 4.733 4.527 0.006 0.000 0.300 132 F C 0.523 176.465 175.800 0.238 0.000 1.116 132 F CA 0.014 58.108 58.000 0.157 0.000 1.375 132 F CB 0.247 39.290 39.000 0.072 0.000 1.109 132 F HN -0.130 nan 8.300 nan 0.000 0.585 133 L N -0.158 121.241 121.223 0.293 0.000 2.275 133 L HA 0.408 4.752 4.340 0.006 0.000 0.288 133 L C 1.387 178.380 176.870 0.204 0.000 1.046 133 L CA -0.607 54.394 54.840 0.267 0.000 0.805 133 L CB 1.400 43.570 42.059 0.185 0.000 1.193 133 L HN 0.019 nan 8.230 nan 0.000 0.426 134 A N 2.330 125.276 122.820 0.211 0.000 1.972 134 A HA -0.172 4.152 4.320 0.006 0.000 0.219 134 A C 2.120 179.771 177.584 0.112 0.000 1.169 134 A CA 1.689 53.813 52.037 0.145 0.000 0.635 134 A CB -0.756 18.320 19.000 0.126 0.000 0.810 134 A HN 0.992 nan 8.150 nan 0.000 0.446 135 C N -0.301 119.073 119.300 0.124 0.000 2.472 135 C HA 0.086 4.550 4.460 0.006 0.000 0.278 135 C C 2.758 177.796 174.990 0.080 0.000 1.447 135 C CA 0.620 59.698 59.018 0.101 0.000 1.773 135 C CB -1.842 25.970 27.740 0.120 0.000 1.793 135 C HN 0.698 nan 8.230 nan 0.000 0.544 136 S N 0.395 116.143 115.700 0.079 0.000 2.489 136 S HA 0.311 4.784 4.470 0.006 0.000 0.228 136 S C 1.763 176.388 174.600 0.041 0.000 0.995 136 S CA 1.343 59.575 58.200 0.054 0.000 0.934 136 S CB -0.855 62.374 63.200 0.048 0.000 0.771 136 S HN 1.805 nan 8.310 nan 0.000 0.522 137 G N 0.173 109.001 108.800 0.047 0.000 2.176 137 G HA2 -0.127 3.836 3.960 0.006 0.000 0.253 137 G HA3 -0.127 3.836 3.960 0.006 0.000 0.253 137 G C 0.528 175.444 174.900 0.027 0.000 0.979 137 G CA 0.133 45.254 45.100 0.035 0.000 0.641 137 G HN 1.052 nan 8.290 nan 0.000 0.530 138 G N -0.666 108.151 108.800 0.028 0.000 2.504 138 G HA2 0.513 4.476 3.960 0.006 0.000 0.257 138 G HA3 0.513 4.476 3.960 0.006 0.000 0.257 138 G C 0.903 175.818 174.900 0.025 0.000 1.451 138 G CA 0.379 45.489 45.100 0.017 0.000 1.059 138 G HN 0.296 nan 8.290 nan 0.000 0.550 139 K N -0.513 119.898 120.400 0.018 0.000 2.365 139 K HA 0.108 4.431 4.320 0.006 0.000 0.197 139 K C 1.523 178.159 176.600 0.060 0.000 1.042 139 K CA 0.309 56.612 56.287 0.026 0.000 0.987 139 K CB 0.099 32.606 32.500 0.012 0.000 0.779 139 K HN 0.404 nan 8.250 nan 0.000 0.484 140 G N 0.327 109.166 108.800 0.065 0.000 2.569 140 G HA2 0.452 4.415 3.960 0.006 0.000 0.249 140 G HA3 0.452 4.415 3.960 0.006 0.000 0.249 140 G C 0.012 175.028 174.900 0.193 0.000 1.216 140 G CA 0.086 45.261 45.100 0.125 0.000 0.845 140 G HN 0.300 nan 8.290 nan 0.000 0.568 141 G N -1.419 107.557 108.800 0.293 0.000 2.341 141 G HA2 0.679 4.643 3.960 0.006 0.000 0.299 141 G HA3 0.679 4.643 3.960 0.006 0.000 0.299 141 G C -0.542 174.538 174.900 0.299 0.000 1.274 141 G CA 0.195 45.471 45.100 0.293 0.000 0.853 141 G HN 1.440 nan 8.290 nan 0.000 0.493 142 G N -1.965 106.891 108.800 0.093 0.000 2.680 142 G HA2 0.825 4.789 3.960 0.006 0.000 0.290 142 G HA3 0.825 4.789 3.960 0.006 0.000 0.290 142 G C -1.587 173.213 174.900 -0.166 0.000 1.355 142 G CA -0.079 44.904 45.100 -0.194 0.000 0.903 142 G HN 1.721 nan 8.290 nan 0.000 0.474 143 V N 0.084 119.866 119.914 -0.220 0.000 2.925 143 V HA 0.662 4.786 4.120 0.006 0.000 0.311 143 V C -1.053 174.917 176.094 -0.206 0.000 1.104 143 V CA -1.038 61.175 62.300 -0.144 0.000 0.954 143 V CB 1.884 33.682 31.823 -0.041 0.000 1.022 143 V HN 0.648 nan 8.190 nan 0.000 0.427 144 I N 6.440 126.916 120.570 -0.158 0.000 2.297 144 I HA 0.406 4.579 4.170 0.006 0.000 0.291 144 I C 0.288 176.354 176.117 -0.084 0.000 1.033 144 I CA -0.331 60.878 61.300 -0.151 0.000 1.253 144 I CB 1.088 39.015 38.000 -0.121 0.000 1.396 144 I HN 0.602 nan 8.210 nan 0.000 0.476 145 Q N 3.855 123.608 119.800 -0.078 0.000 2.171 145 Q HA 0.330 4.674 4.340 0.006 0.000 0.217 145 Q C 1.172 177.173 176.000 0.001 0.000 0.995 145 Q CA -0.256 55.531 55.803 -0.028 0.000 0.979 145 Q CB 1.168 29.895 28.738 -0.019 0.000 1.152 145 Q HN 0.796 nan 8.270 nan 0.000 0.525 146 G N -0.041 108.780 108.800 0.034 0.000 2.426 146 G HA2 -0.030 3.934 3.960 0.006 0.000 0.214 146 G HA3 -0.030 3.934 3.960 0.006 0.000 0.214 146 G C 0.299 175.285 174.900 0.144 0.000 1.156 146 G CA 1.047 46.196 45.100 0.082 0.000 0.802 146 G HN 0.596 nan 8.290 nan 0.000 0.534 147 T N -4.473 110.136 114.554 0.091 0.000 2.843 147 T HA 0.630 4.984 4.350 0.006 0.000 0.302 147 T C 0.938 175.661 174.700 0.039 0.000 1.232 147 T CA 0.219 62.386 62.100 0.112 0.000 1.009 147 T CB 1.663 70.578 68.868 0.077 0.000 1.254 147 T HN 0.279 nan 8.240 nan 0.000 0.504 148 A N 0.989 123.821 122.820 0.020 0.000 2.015 148 A HA 0.119 4.443 4.320 0.006 0.000 0.219 148 A C 2.353 179.969 177.584 0.053 0.000 1.163 148 A CA 1.737 53.784 52.037 0.016 0.000 0.646 148 A CB -1.251 17.738 19.000 -0.019 0.000 0.806 148 A HN 0.796 nan 8.150 nan 0.000 0.448 149 S N -0.525 115.208 115.700 0.054 0.000 2.368 149 S HA -0.189 4.284 4.470 0.006 0.000 0.225 149 S C 1.969 176.593 174.600 0.039 0.000 1.030 149 S CA 1.480 59.724 58.200 0.073 0.000 0.999 149 S CB -0.251 62.998 63.200 0.081 0.000 0.844 149 S HN 0.799 nan 8.310 nan 0.000 0.459 150 E N 1.069 121.285 120.200 0.027 0.000 2.077 150 E HA -0.124 4.230 4.350 0.006 0.000 0.193 150 E C 1.954 178.550 176.600 -0.007 0.000 0.989 150 E CA 1.334 57.739 56.400 0.009 0.000 0.800 150 E CB -0.124 29.585 29.700 0.015 0.000 0.746 150 E HN 0.364 nan 8.360 nan 0.000 0.452 151 S N 0.049 115.754 115.700 0.007 0.000 2.359 151 S HA -0.153 4.321 4.470 0.006 0.000 0.224 151 S C 2.036 176.569 174.600 -0.113 0.000 1.035 151 S CA 1.633 59.835 58.200 0.003 0.000 1.018 151 S CB -0.500 62.743 63.200 0.071 0.000 0.876 151 S HN 0.382 nan 8.310 nan 0.000 0.448 152 T N 2.612 117.114 114.554 -0.087 0.000 2.720 152 T HA -0.080 4.273 4.350 0.006 0.000 0.268 152 T C 1.766 176.371 174.700 -0.159 0.000 1.037 152 T CA 1.243 63.245 62.100 -0.164 0.000 1.144 152 T CB -0.454 68.460 68.868 0.078 0.000 0.864 152 T HN 0.188 nan 8.240 nan 0.000 0.444 153 L N 1.242 122.405 121.223 -0.101 0.000 2.017 153 L HA -0.009 4.335 4.340 0.006 0.000 0.208 153 L C 2.467 179.228 176.870 -0.183 0.000 1.073 153 L CA 1.485 56.249 54.840 -0.126 0.000 0.745 153 L CB -0.861 41.158 42.059 -0.066 0.000 0.894 153 L HN 0.066 nan 8.230 nan 0.000 0.432 154 V N 0.236 120.068 119.914 -0.137 0.000 2.332 154 V HA -0.336 3.788 4.120 0.006 0.000 0.248 154 V C 2.797 178.762 176.094 -0.216 0.000 1.055 154 V CA 1.801 64.029 62.300 -0.119 0.000 1.038 154 V CB -1.326 30.474 31.823 -0.038 0.000 0.651 154 V HN 0.636 nan 8.190 nan 0.000 0.450 155 A N -0.724 121.927 122.820 -0.282 0.000 1.930 155 A HA -0.156 4.167 4.320 0.006 0.000 0.217 155 A C 2.221 179.254 177.584 -0.919 0.000 1.175 155 A CA 1.889 53.651 52.037 -0.460 0.000 0.627 155 A CB -0.485 18.382 19.000 -0.222 0.000 0.815 155 A HN 0.513 nan 8.150 nan 0.000 0.443 156 L N -0.432 120.248 121.223 -0.906 0.000 2.046 156 L HA -0.130 4.213 4.340 0.006 0.000 0.208 156 L C 2.359 178.866 176.870 -0.605 0.000 1.077 156 L CA 1.357 55.445 54.840 -1.254 0.000 0.747 156 L CB -0.221 41.321 42.059 -0.863 0.000 0.896 156 L HN 0.411 nan 8.230 nan 0.000 0.432 157 L N -0.670 120.312 121.223 -0.401 0.000 2.046 157 L HA -0.134 4.209 4.340 0.006 0.000 0.208 157 L C 2.620 179.350 176.870 -0.233 0.000 1.077 157 L CA 1.232 55.930 54.840 -0.236 0.000 0.747 157 L CB -1.328 40.642 42.059 -0.148 0.000 0.896 157 L HN 0.416 nan 8.230 nan 0.000 0.432 158 G N -0.310 108.283 108.800 -0.345 0.000 2.421 158 G HA2 -0.254 3.710 3.960 0.006 0.000 0.216 158 G HA3 -0.254 3.710 3.960 0.006 0.000 0.216 158 G C 1.791 176.404 174.900 -0.479 0.000 1.171 158 G CA 0.822 45.737 45.100 -0.308 0.000 0.775 158 G HN 0.457 nan 8.290 nan 0.000 0.543 159 A N 0.745 123.056 122.820 -0.849 0.000 1.908 159 A HA -0.075 4.248 4.320 0.006 0.000 0.218 159 A C 2.215 179.834 177.584 0.057 0.000 1.181 159 A CA 2.260 54.100 52.037 -0.329 0.000 0.627 159 A CB -0.469 18.314 19.000 -0.361 0.000 0.818 159 A HN 0.432 nan 8.150 nan 0.000 0.445 160 K N -0.350 120.053 120.400 0.006 0.000 2.002 160 K HA -0.107 4.217 4.320 0.006 0.000 0.209 160 K C 2.186 178.697 176.600 -0.148 0.000 1.048 160 K CA 1.360 57.534 56.287 -0.189 0.000 0.930 160 K CB -0.391 31.954 32.500 -0.258 0.000 0.714 160 K HN 0.344 nan 8.250 nan 0.000 0.438 161 A N 1.625 124.390 122.820 -0.091 0.000 1.908 161 A HA -0.233 4.090 4.320 0.006 0.000 0.218 161 A C 2.078 179.640 177.584 -0.037 0.000 1.181 161 A CA 2.016 54.060 52.037 0.012 0.000 0.627 161 A CB -0.560 18.531 19.000 0.151 0.000 0.818 161 A HN 0.466 nan 8.150 nan 0.000 0.445 162 K N -0.503 119.688 120.400 -0.349 0.000 2.026 162 K HA -0.214 4.109 4.320 0.006 0.000 0.208 162 K C 2.144 178.604 176.600 -0.233 0.000 1.048 162 K CA 1.837 57.641 56.287 -0.807 0.000 0.929 162 K CB -0.147 31.591 32.500 -1.271 0.000 0.713 162 K HN 0.227 nan 8.250 nan 0.000 0.439 163 K N 1.379 121.729 120.400 -0.083 0.000 2.026 163 K HA -0.075 4.249 4.320 0.006 0.000 0.208 163 K C 2.012 178.629 176.600 0.028 0.000 1.048 163 K CA 1.209 57.514 56.287 0.030 0.000 0.929 163 K CB -0.590 31.971 32.500 0.102 0.000 0.713 163 K HN 0.249 nan 8.250 nan 0.000 0.439 164 L N 0.487 121.703 121.223 -0.012 0.000 1.997 164 L HA -0.315 4.029 4.340 0.006 0.000 0.216 164 L C 2.226 179.148 176.870 0.086 0.000 1.074 164 L CA 2.128 56.984 54.840 0.026 0.000 0.763 164 L CB -0.452 41.610 42.059 0.006 0.000 0.890 164 L HN 0.232 nan 8.230 nan 0.000 0.434 165 K N 0.358 120.825 120.400 0.111 0.000 2.026 165 K HA -0.219 4.104 4.320 0.006 0.000 0.208 165 K C 1.864 178.548 176.600 0.139 0.000 1.048 165 K CA 1.858 58.241 56.287 0.161 0.000 0.929 165 K CB -0.136 32.538 32.500 0.290 0.000 0.713 165 K HN 0.405 nan 8.250 nan 0.000 0.439 166 E N -0.632 119.644 120.200 0.126 0.000 2.106 166 E HA -0.117 4.237 4.350 0.006 0.000 0.192 166 E C 1.852 178.514 176.600 0.104 0.000 0.984 166 E CA 1.271 57.738 56.400 0.111 0.000 0.806 166 E CB 0.090 29.853 29.700 0.105 0.000 0.750 166 E HN 0.066 nan 8.360 nan 0.000 0.458 167 V N 1.185 121.186 119.914 0.145 0.000 2.591 167 V HA -0.187 3.937 4.120 0.006 0.000 0.249 167 V C 2.062 178.288 176.094 0.220 0.000 1.053 167 V CA 1.412 63.851 62.300 0.233 0.000 1.068 167 V CB -0.273 31.732 31.823 0.303 0.000 0.689 167 V HN 0.137 nan 8.190 nan 0.000 0.462 168 K N 0.061 120.559 120.400 0.164 0.000 1.985 168 K HA -0.217 4.106 4.320 0.006 0.000 0.210 168 K C 2.240 178.864 176.600 0.039 0.000 1.047 168 K CA 1.768 58.131 56.287 0.125 0.000 0.932 168 K CB -0.200 32.367 32.500 0.111 0.000 0.716 168 K HN 0.296 nan 8.250 nan 0.000 0.439 169 E N 0.629 120.847 120.200 0.030 0.000 2.136 169 E HA -0.206 4.147 4.350 0.006 0.000 0.202 169 E C 1.654 178.190 176.600 -0.106 0.000 1.019 169 E CA 1.083 57.475 56.400 -0.014 0.000 0.819 169 E CB -0.032 29.678 29.700 0.016 0.000 0.739 169 E HN 0.127 nan 8.360 nan 0.000 0.458 170 L N -0.126 120.983 121.223 -0.191 0.000 2.446 170 L HA -0.025 4.318 4.340 0.006 0.000 0.219 170 L C 0.005 176.337 176.870 -0.896 0.000 1.116 170 L CA 1.155 55.707 54.840 -0.479 0.000 0.844 170 L CB -0.092 41.669 42.059 -0.497 0.000 0.970 170 L HN 0.252 nan 8.230 nan 0.000 0.457 171 H N -0.891 118.058 119.070 -0.201 0.000 2.490 171 H HA 0.246 4.806 4.556 0.006 0.000 0.230 171 H C -1.901 173.286 175.328 -0.236 0.000 1.417 171 H CA -1.490 54.306 56.048 -0.419 0.000 1.449 171 H CB 0.794 29.935 29.762 -1.036 0.000 1.649 171 H HN 0.017 nan 8.280 nan 0.000 0.519 172 P HA -0.169 nan 4.420 nan 0.000 0.223 172 P C 1.695 179.005 177.300 0.017 0.000 1.144 172 P CA 1.049 64.142 63.100 -0.011 0.000 0.783 172 P CB 0.455 32.139 31.700 -0.026 0.000 0.771 173 E N -1.511 118.672 120.200 -0.029 0.000 2.285 173 E HA -0.131 4.222 4.350 0.006 0.000 0.194 173 E C 0.178 176.879 176.600 0.170 0.000 0.997 173 E CA 0.496 56.911 56.400 0.025 0.000 0.845 173 E CB -0.630 29.056 29.700 -0.024 0.000 0.782 173 E HN 0.207 nan 8.360 nan 0.000 0.491 174 W N 3.828 125.169 121.300 0.068 0.000 2.238 174 W HA 0.199 4.862 4.660 0.006 0.000 0.321 174 W C 0.163 176.709 176.519 0.045 0.000 1.293 174 W CA -1.389 55.985 57.345 0.048 0.000 1.204 174 W CB 0.315 29.804 29.460 0.048 0.000 1.167 174 W HN 0.020 nan 8.180 nan 0.000 0.553 175 D N 0.022 120.574 120.400 0.253 0.000 2.387 175 D HA 0.075 4.718 4.640 0.006 0.000 0.251 175 D C 0.805 177.182 176.300 0.129 0.000 1.141 175 D CA -0.341 53.752 54.000 0.155 0.000 0.987 175 D CB 0.917 41.783 40.800 0.110 0.000 1.116 175 D HN 0.456 nan 8.370 nan 0.000 0.491 176 E N -1.098 119.163 120.200 0.101 0.000 2.077 176 E HA -0.278 4.076 4.350 0.006 0.000 0.193 176 E C 1.676 178.301 176.600 0.043 0.000 0.989 176 E CA 0.958 57.399 56.400 0.069 0.000 0.800 176 E CB -0.277 29.457 29.700 0.058 0.000 0.746 176 E HN 0.550 nan 8.360 nan 0.000 0.452 177 H N 0.533 119.587 119.070 -0.027 0.000 2.387 177 H HA -0.084 4.476 4.556 0.006 0.000 0.299 177 H C 1.838 177.114 175.328 -0.085 0.000 1.090 177 H CA 1.697 57.713 56.048 -0.053 0.000 1.332 177 H CB 0.331 30.067 29.762 -0.042 0.000 1.386 177 H HN 0.076 nan 8.280 nan 0.000 0.516 178 T N 1.164 115.700 114.554 -0.029 0.000 2.737 178 T HA -0.076 4.278 4.350 0.006 0.000 0.265 178 T C 2.323 176.868 174.700 -0.258 0.000 1.038 178 T CA 1.304 63.303 62.100 -0.168 0.000 1.144 178 T CB -0.140 68.604 68.868 -0.206 0.000 0.866 178 T HN 0.270 nan 8.240 nan 0.000 0.434 179 I N 0.966 121.435 120.570 -0.169 0.000 2.142 179 I HA -0.151 4.023 4.170 0.006 0.000 0.240 179 I C 2.307 178.314 176.117 -0.183 0.000 1.078 179 I CA 1.323 62.541 61.300 -0.137 0.000 1.343 179 I CB -0.523 37.489 38.000 0.019 0.000 1.046 179 I HN 0.185 nan 8.210 nan 0.000 0.405 180 L N 0.589 121.695 121.223 -0.194 0.000 2.131 180 L HA -0.141 4.203 4.340 0.006 0.000 0.210 180 L C 2.607 179.303 176.870 -0.290 0.000 1.092 180 L CA 1.456 56.145 54.840 -0.251 0.000 0.759 180 L CB -1.179 40.748 42.059 -0.220 0.000 0.903 180 L HN 0.358 nan 8.230 nan 0.000 0.435 181 G N -0.189 108.411 108.800 -0.334 0.000 2.509 181 G HA2 -0.194 3.769 3.960 0.006 0.000 0.218 181 G HA3 -0.194 3.769 3.960 0.006 0.000 0.218 181 G C 1.647 176.419 174.900 -0.214 0.000 1.124 181 G CA 0.321 45.241 45.100 -0.299 0.000 0.776 181 G HN 0.340 nan 8.290 nan 0.000 0.547 182 K N -0.605 119.670 120.400 -0.209 0.000 2.379 182 K HA 0.288 4.612 4.320 0.006 0.000 0.194 182 K C 0.511 177.048 176.600 -0.105 0.000 1.031 182 K CA -0.336 55.858 56.287 -0.156 0.000 1.037 182 K CB 0.219 32.611 32.500 -0.179 0.000 0.824 182 K HN 0.211 nan 8.250 nan 0.000 0.516 183 L N 1.787 122.913 121.223 -0.163 0.000 2.410 183 L HA 0.126 4.469 4.340 0.006 0.000 0.273 183 L C -0.243 176.638 176.870 0.019 0.000 1.152 183 L CA -0.273 54.469 54.840 -0.164 0.000 0.855 183 L CB 0.936 42.638 42.059 -0.596 0.000 1.129 183 L HN -0.132 nan 8.230 nan 0.000 0.463 184 V N 3.450 123.511 119.914 0.246 0.000 2.638 184 V HA 0.823 4.947 4.120 0.006 0.000 0.306 184 V C 0.102 176.285 176.094 0.149 0.000 1.052 184 V CA -0.130 62.245 62.300 0.125 0.000 0.885 184 V CB 1.838 33.632 31.823 -0.048 0.000 0.999 184 V HN 0.793 nan 8.190 nan 0.000 0.424 185 G N 4.662 113.432 108.800 -0.050 0.000 2.509 185 G HA2 0.720 4.683 3.960 0.006 0.000 0.328 185 G HA3 0.720 4.683 3.960 0.006 0.000 0.328 185 G C -1.915 172.629 174.900 -0.594 0.000 1.194 185 G CA -0.570 44.390 45.100 -0.233 0.000 0.967 185 G HN 0.685 nan 8.290 nan 0.000 0.488 186 Y N -1.319 118.973 120.300 -0.012 0.000 2.524 186 Y HA 0.576 5.130 4.550 0.006 0.000 0.347 186 Y C 0.485 176.371 175.900 -0.024 0.000 1.005 186 Y CA -0.841 57.253 58.100 -0.010 0.000 1.025 186 Y CB 2.318 40.765 38.460 -0.023 0.000 1.275 186 Y HN 0.882 nan 8.280 nan 0.000 0.460 187 C N -1.145 118.240 119.300 0.141 0.000 3.321 187 C HA 0.792 5.255 4.460 0.006 0.000 0.329 187 C C -0.127 174.925 174.990 0.103 0.000 1.394 187 C CA -1.138 57.941 59.018 0.101 0.000 1.291 187 C CB 1.194 28.982 27.740 0.079 0.000 1.606 187 C HN 0.918 nan 8.230 nan 0.000 0.463 188 S N 0.434 116.191 115.700 0.095 0.000 2.579 188 S HA 0.231 4.704 4.470 0.006 0.000 0.275 188 S C 1.146 175.795 174.600 0.080 0.000 1.345 188 S CA 0.767 59.023 58.200 0.094 0.000 1.031 188 S CB 0.443 63.704 63.200 0.100 0.000 0.892 188 S HN 0.982 nan 8.310 nan 0.000 0.529 189 D N 1.782 122.228 120.400 0.077 0.000 2.378 189 D HA -0.076 4.568 4.640 0.006 0.000 0.222 189 D C 1.021 177.354 176.300 0.054 0.000 0.980 189 D CA 0.876 54.913 54.000 0.061 0.000 0.907 189 D CB -0.071 40.765 40.800 0.060 0.000 0.899 189 D HN 0.444 nan 8.370 nan 0.000 0.527 190 Q N -0.088 119.752 119.800 0.067 0.000 2.247 190 Q HA 0.354 4.698 4.340 0.006 0.000 0.204 190 Q C 0.358 176.399 176.000 0.068 0.000 0.872 190 Q CA -0.050 55.787 55.803 0.057 0.000 0.951 190 Q CB 0.657 29.432 28.738 0.063 0.000 1.099 190 Q HN 0.407 nan 8.270 nan 0.000 0.501 191 A N 0.791 123.656 122.820 0.075 0.000 2.425 191 A HA 0.046 4.369 4.320 0.006 0.000 0.242 191 A C 0.148 177.798 177.584 0.109 0.000 1.077 191 A CA -0.223 51.873 52.037 0.098 0.000 0.781 191 A CB 0.045 19.102 19.000 0.095 0.000 1.020 191 A HN 0.338 nan 8.150 nan 0.000 0.494 192 H N 0.986 120.081 119.070 0.041 0.000 2.852 192 H HA 0.036 4.595 4.556 0.006 0.000 0.362 192 H C 1.628 176.968 175.328 0.020 0.000 1.122 192 H CA 0.886 56.950 56.048 0.028 0.000 1.419 192 H CB 0.888 30.675 29.762 0.043 0.000 1.401 192 H HN 0.824 nan 8.280 nan 0.000 0.609 193 S N 1.673 116.994 115.700 -0.633 0.000 2.469 193 S HA -0.194 4.280 4.470 0.006 0.000 0.238 193 S C 2.042 176.515 174.600 -0.212 0.000 0.998 193 S CA 1.037 59.009 58.200 -0.381 0.000 0.957 193 S CB -0.406 62.549 63.200 -0.409 0.000 0.764 193 S HN 0.651 nan 8.310 nan 0.000 0.514 194 S N 1.372 117.010 115.700 -0.103 0.000 2.442 194 S HA -0.024 4.449 4.470 0.006 0.000 0.236 194 S C 1.684 176.342 174.600 0.097 0.000 1.007 194 S CA 0.850 59.122 58.200 0.120 0.000 0.965 194 S CB -0.849 62.551 63.200 0.335 0.000 0.773 194 S HN 0.430 nan 8.310 nan 0.000 0.504 195 V N 2.068 122.042 119.914 0.101 0.000 2.379 195 V HA -0.120 4.003 4.120 0.006 0.000 0.245 195 V C 2.766 178.897 176.094 0.060 0.000 1.044 195 V CA 1.946 64.311 62.300 0.107 0.000 1.036 195 V CB -0.869 31.027 31.823 0.122 0.000 0.664 195 V HN 0.586 nan 8.190 nan 0.000 0.453 196 E N 0.386 120.598 120.200 0.020 0.000 2.085 196 E HA -0.257 4.096 4.350 0.006 0.000 0.194 196 E C 2.505 179.102 176.600 -0.005 0.000 0.994 196 E CA 1.309 57.708 56.400 -0.002 0.000 0.801 196 E CB -0.085 29.598 29.700 -0.028 0.000 0.743 196 E HN 0.415 nan 8.360 nan 0.000 0.453 197 R N -0.176 120.317 120.500 -0.010 0.000 2.096 197 R HA -0.185 4.159 4.340 0.006 0.000 0.240 197 R C 2.369 178.666 176.300 -0.005 0.000 1.139 197 R CA 1.341 57.435 56.100 -0.010 0.000 0.952 197 R CB -0.431 29.866 30.300 -0.004 0.000 0.854 197 R HN 0.239 nan 8.270 nan 0.000 0.436 198 A N 0.220 123.046 122.820 0.008 0.000 1.933 198 A HA -0.085 4.238 4.320 0.006 0.000 0.218 198 A C 2.346 179.922 177.584 -0.013 0.000 1.175 198 A CA 1.794 53.826 52.037 -0.008 0.000 0.628 198 A CB -0.981 18.021 19.000 0.004 0.000 0.814 198 A HN 0.506 nan 8.150 nan 0.000 0.444 199 G N -0.056 108.752 108.800 0.013 0.000 2.418 199 G HA2 -0.167 3.797 3.960 0.006 0.000 0.217 199 G HA3 -0.167 3.797 3.960 0.006 0.000 0.217 199 G C 1.559 176.455 174.900 -0.006 0.000 1.158 199 G CA 1.108 46.220 45.100 0.020 0.000 0.771 199 G HN 0.442 nan 8.290 nan 0.000 0.545 200 L N -0.142 121.074 121.223 -0.013 0.000 2.005 200 L HA 0.021 4.365 4.340 0.006 0.000 0.207 200 L C 2.896 179.750 176.870 -0.027 0.000 1.072 200 L CA 0.677 55.505 54.840 -0.021 0.000 0.744 200 L CB -0.488 41.559 42.059 -0.020 0.000 0.895 200 L HN 0.146 nan 8.230 nan 0.000 0.433 201 L N -0.376 120.830 121.223 -0.027 0.000 2.141 201 L HA -0.086 4.258 4.340 0.006 0.000 0.209 201 L C 2.477 179.320 176.870 -0.044 0.000 1.094 201 L CA 1.125 55.946 54.840 -0.032 0.000 0.763 201 L CB -0.944 41.097 42.059 -0.030 0.000 0.908 201 L HN 0.345 nan 8.230 nan 0.000 0.437 202 G N -0.963 107.806 108.800 -0.051 0.000 2.650 202 G HA2 0.137 4.100 3.960 0.006 0.000 0.214 202 G HA3 0.137 4.100 3.960 0.006 0.000 0.214 202 G C 1.208 176.061 174.900 -0.078 0.000 1.136 202 G CA 0.443 45.501 45.100 -0.070 0.000 0.789 202 G HN 0.499 nan 8.290 nan 0.000 0.536 203 G N -0.885 107.878 108.800 -0.061 0.000 2.272 203 G HA2 0.017 3.980 3.960 0.006 0.000 0.280 203 G HA3 0.017 3.980 3.960 0.006 0.000 0.280 203 G C 0.189 175.031 174.900 -0.097 0.000 1.067 203 G CA 0.679 45.735 45.100 -0.073 0.000 0.902 203 G HN 1.558 nan 8.290 nan 0.000 0.500 204 V N -4.532 115.344 119.914 -0.062 0.000 3.126 204 V HA 0.880 5.003 4.120 0.006 0.000 0.314 204 V C 0.263 176.349 176.094 -0.013 0.000 1.138 204 V CA -1.900 60.368 62.300 -0.053 0.000 1.034 204 V CB 1.660 33.489 31.823 0.010 0.000 1.075 204 V HN 0.290 nan 8.190 nan 0.000 0.442 205 K N 1.585 121.978 120.400 -0.013 0.000 2.218 205 K HA 0.631 4.955 4.320 0.006 0.000 0.276 205 K C -1.047 175.534 176.600 -0.032 0.000 1.022 205 K CA -0.364 55.905 56.287 -0.030 0.000 0.946 205 K CB 1.381 33.850 32.500 -0.052 0.000 1.000 205 K HN 0.584 nan 8.250 nan 0.000 0.468 206 L N 2.752 123.941 121.223 -0.056 0.000 2.362 206 L HA 0.349 4.693 4.340 0.006 0.000 0.275 206 L C -0.941 175.859 176.870 -0.116 0.000 0.998 206 L CA -0.414 54.373 54.840 -0.089 0.000 0.820 206 L CB 1.359 43.404 42.059 -0.023 0.000 1.270 206 L HN 0.476 nan 8.230 nan 0.000 0.415 207 R N 3.310 123.687 120.500 -0.204 0.000 2.393 207 R HA 0.464 4.807 4.340 0.006 0.000 0.310 207 R C -0.616 175.687 176.300 0.005 0.000 0.968 207 R CA -0.659 55.381 56.100 -0.099 0.000 0.867 207 R CB 1.608 31.842 30.300 -0.110 0.000 1.124 207 R HN 0.652 nan 8.270 nan 0.000 0.450 208 S N 1.773 117.492 115.700 0.033 0.000 2.499 208 S HA 0.195 4.668 4.470 0.006 0.000 0.275 208 S C 0.227 174.880 174.600 0.088 0.000 1.257 208 S CA -0.566 57.670 58.200 0.060 0.000 1.050 208 S CB 1.039 64.264 63.200 0.042 0.000 0.937 208 S HN 0.234 nan 8.310 nan 0.000 0.490 209 V N 4.332 124.310 119.914 0.106 0.000 2.394 209 V HA 0.268 4.392 4.120 0.006 0.000 0.282 209 V C 0.275 176.417 176.094 0.080 0.000 1.031 209 V CA -0.798 61.563 62.300 0.102 0.000 0.881 209 V CB 1.486 33.376 31.823 0.111 0.000 0.982 209 V HN 0.760 nan 8.190 nan 0.000 0.451 210 Q N 4.041 123.882 119.800 0.067 0.000 2.274 210 Q HA 0.182 4.526 4.340 0.006 0.000 0.280 210 Q C 0.330 176.372 176.000 0.070 0.000 1.047 210 Q CA 0.255 56.097 55.803 0.065 0.000 0.907 210 Q CB 0.749 29.519 28.738 0.053 0.000 1.171 210 Q HN 0.976 nan 8.270 nan 0.000 0.381 211 S N 2.715 118.469 115.700 0.089 0.000 2.669 211 S HA 0.421 4.895 4.470 0.006 0.000 0.270 211 S C -0.335 174.324 174.600 0.099 0.000 1.225 211 S CA -0.886 57.379 58.200 0.108 0.000 0.991 211 S CB 1.280 64.567 63.200 0.145 0.000 0.987 211 S HN 0.708 nan 8.310 nan 0.000 0.552 212 E N 0.155 120.415 120.200 0.101 0.000 2.185 212 E HA 0.264 4.617 4.350 0.006 0.000 0.261 212 E C -0.975 175.673 176.600 0.081 0.000 0.879 212 E CA -0.510 55.933 56.400 0.072 0.000 0.756 212 E CB 0.068 29.788 29.700 0.034 0.000 1.152 212 E HN 0.833 nan 8.360 nan 0.000 0.416 213 N N 4.558 123.275 118.700 0.029 0.000 2.727 213 N HA -0.250 4.494 4.740 0.006 0.000 0.249 213 N C -0.486 174.970 175.510 -0.091 0.000 1.048 213 N CA 0.939 53.924 53.050 -0.109 0.000 0.714 213 N CB -1.349 37.098 38.487 -0.067 0.000 0.959 213 N HN 0.850 nan 8.380 nan 0.000 0.544 214 H N -3.980 115.149 119.070 0.097 0.000 3.642 214 H HA -0.188 4.372 4.556 0.006 0.000 0.185 214 H C -0.121 175.280 175.328 0.123 0.000 0.992 214 H CA 0.995 57.103 56.048 0.101 0.000 1.216 214 H CB -0.830 28.985 29.762 0.088 0.000 1.055 214 H HN 0.417 nan 8.280 nan 0.000 0.351 215 R N 0.832 121.483 120.500 0.251 0.000 2.494 215 R HA 0.474 4.817 4.340 0.006 0.000 0.305 215 R C -0.268 176.175 176.300 0.239 0.000 0.959 215 R CA -0.759 55.504 56.100 0.272 0.000 0.864 215 R CB 2.052 32.577 30.300 0.375 0.000 1.159 215 R HN 0.051 nan 8.270 nan 0.000 0.446 216 M N 3.170 122.901 119.600 0.218 0.000 2.200 216 M HA 0.193 4.677 4.480 0.006 0.000 0.355 216 M C -0.387 176.006 176.300 0.155 0.000 1.283 216 M CA 0.139 55.532 55.300 0.156 0.000 1.124 216 M CB 0.451 33.129 32.600 0.130 0.000 1.625 216 M HN 0.285 nan 8.290 nan 0.000 0.463 217 R N 3.071 123.591 120.500 0.033 0.000 2.486 217 R HA 0.339 4.683 4.340 0.006 0.000 0.286 217 R C 1.055 177.329 176.300 -0.043 0.000 0.999 217 R CA 0.131 56.175 56.100 -0.094 0.000 0.993 217 R CB 1.123 31.313 30.300 -0.183 0.000 1.084 217 R HN 1.036 nan 8.270 nan 0.000 0.487 218 G N 1.259 110.030 108.800 -0.048 0.000 2.469 218 G HA2 -0.320 3.644 3.960 0.006 0.000 0.219 218 G HA3 -0.320 3.644 3.960 0.006 0.000 0.219 218 G C 1.250 176.129 174.900 -0.035 0.000 1.150 218 G CA 1.128 46.217 45.100 -0.019 0.000 0.763 218 G HN 0.634 nan 8.290 nan 0.000 0.561 219 A N 1.020 123.810 122.820 -0.051 0.000 1.933 219 A HA 0.293 4.617 4.320 0.006 0.000 0.218 219 A C 2.811 180.371 177.584 -0.040 0.000 1.175 219 A CA 2.203 54.215 52.037 -0.041 0.000 0.628 219 A CB -0.703 18.270 19.000 -0.045 0.000 0.814 219 A HN 0.783 nan 8.150 nan 0.000 0.444 220 A N -0.451 122.347 122.820 -0.038 0.000 1.873 220 A HA 0.002 4.325 4.320 0.006 0.000 0.215 220 A C 2.125 179.687 177.584 -0.037 0.000 1.186 220 A CA 1.679 53.703 52.037 -0.023 0.000 0.616 220 A CB -0.637 18.360 19.000 -0.004 0.000 0.823 220 A HN 0.684 nan 8.150 nan 0.000 0.442 221 L N 0.166 121.358 121.223 -0.051 0.000 2.017 221 L HA -0.161 4.182 4.340 0.006 0.000 0.208 221 L C 2.261 179.009 176.870 -0.203 0.000 1.073 221 L CA 2.780 57.550 54.840 -0.116 0.000 0.745 221 L CB -0.750 41.252 42.059 -0.095 0.000 0.894 221 L HN 0.601 nan 8.230 nan 0.000 0.432 222 E N -0.588 119.528 120.200 -0.140 0.000 2.110 222 E HA -0.304 4.050 4.350 0.006 0.000 0.193 222 E C 2.282 178.780 176.600 -0.170 0.000 0.988 222 E CA 1.449 57.747 56.400 -0.169 0.000 0.804 222 E CB -0.134 29.539 29.700 -0.045 0.000 0.745 222 E HN 0.509 nan 8.360 nan 0.000 0.458 223 K N -0.037 120.305 120.400 -0.095 0.000 2.057 223 K HA -0.173 4.151 4.320 0.006 0.000 0.207 223 K C 2.034 178.599 176.600 -0.058 0.000 1.049 223 K CA 1.238 57.490 56.287 -0.058 0.000 0.931 223 K CB -0.196 32.288 32.500 -0.026 0.000 0.714 223 K HN 0.172 nan 8.250 nan 0.000 0.440 224 A N 1.278 124.061 122.820 -0.062 0.000 1.877 224 A HA -0.156 4.167 4.320 0.006 0.000 0.216 224 A C 2.096 179.672 177.584 -0.014 0.000 1.186 224 A CA 1.596 53.642 52.037 0.016 0.000 0.620 224 A CB -0.612 18.445 19.000 0.096 0.000 0.822 224 A HN 0.348 nan 8.150 nan 0.000 0.443 225 I N -0.388 120.007 120.570 -0.291 0.000 2.163 225 I HA -0.293 3.880 4.170 0.006 0.000 0.243 225 I C 2.537 178.564 176.117 -0.150 0.000 1.085 225 I CA 1.822 62.923 61.300 -0.332 0.000 1.347 225 I CB -0.506 37.132 38.000 -0.603 0.000 1.044 225 I HN 0.441 nan 8.210 nan 0.000 0.408 226 E N 0.346 120.442 120.200 -0.172 0.000 2.085 226 E HA -0.284 4.070 4.350 0.006 0.000 0.194 226 E C 2.236 178.831 176.600 -0.007 0.000 0.994 226 E CA 1.164 57.518 56.400 -0.076 0.000 0.801 226 E CB -0.152 29.515 29.700 -0.054 0.000 0.743 226 E HN 0.549 nan 8.360 nan 0.000 0.453 227 Q N 0.465 120.269 119.800 0.007 0.000 2.084 227 Q HA -0.188 4.156 4.340 0.006 0.000 0.202 227 Q C 1.749 177.779 176.000 0.050 0.000 0.978 227 Q CA 1.208 57.030 55.803 0.033 0.000 0.844 227 Q CB 0.008 28.771 28.738 0.041 0.000 0.898 227 Q HN 0.287 nan 8.270 nan 0.000 0.426 228 D N -0.218 120.231 120.400 0.082 0.000 2.149 228 D HA -0.095 4.549 4.640 0.006 0.000 0.201 228 D C 1.965 178.310 176.300 0.076 0.000 0.972 228 D CA 0.721 54.779 54.000 0.097 0.000 0.835 228 D CB 0.105 41.012 40.800 0.179 0.000 0.966 228 D HN 0.049 nan 8.370 nan 0.000 0.476 229 V N 1.607 121.563 119.914 0.070 0.000 2.407 229 V HA -0.211 3.912 4.120 0.006 0.000 0.248 229 V C 2.517 178.643 176.094 0.054 0.000 1.055 229 V CA 1.675 64.016 62.300 0.068 0.000 1.049 229 V CB -0.690 31.174 31.823 0.069 0.000 0.662 229 V HN 0.163 nan 8.190 nan 0.000 0.455 230 A N -0.799 122.046 122.820 0.043 0.000 2.121 230 A HA -0.156 4.168 4.320 0.006 0.000 0.218 230 A C 2.043 179.645 177.584 0.029 0.000 1.154 230 A CA 1.286 53.345 52.037 0.036 0.000 0.679 230 A CB -0.296 18.722 19.000 0.030 0.000 0.795 230 A HN 0.611 nan 8.150 nan 0.000 0.458 231 E N -1.582 118.635 120.200 0.029 0.000 2.474 231 E HA 0.214 4.568 4.350 0.006 0.000 0.195 231 E C 1.133 177.736 176.600 0.006 0.000 1.039 231 E CA 0.410 56.820 56.400 0.016 0.000 0.881 231 E CB 0.083 29.793 29.700 0.016 0.000 0.970 231 E HN 0.723 nan 8.360 nan 0.000 0.486 232 G N 1.692 110.502 108.800 0.016 0.000 2.159 232 G HA2 -0.285 3.679 3.960 0.006 0.000 0.256 232 G HA3 -0.285 3.679 3.960 0.006 0.000 0.256 232 G C 0.377 175.268 174.900 -0.014 0.000 0.977 232 G CA 0.272 45.373 45.100 0.002 0.000 0.652 232 G HN 0.155 nan 8.290 nan 0.000 0.531 233 L N -0.151 121.076 121.223 0.008 0.000 2.475 233 L HA 0.610 4.954 4.340 0.006 0.000 0.253 233 L C 1.010 177.917 176.870 0.061 0.000 1.198 233 L CA -0.621 54.226 54.840 0.013 0.000 0.814 233 L CB 0.667 42.741 42.059 0.025 0.000 1.134 233 L HN 0.043 nan 8.230 nan 0.000 0.478 234 I N 1.604 122.220 120.570 0.077 0.000 2.502 234 I HA 0.269 4.442 4.170 0.006 0.000 0.276 234 I C -2.343 173.918 176.117 0.241 0.000 1.057 234 I CA -1.864 59.519 61.300 0.137 0.000 1.163 234 I CB 1.329 39.388 38.000 0.098 0.000 1.288 234 I HN 0.214 nan 8.210 nan 0.000 0.479 235 P HA -0.001 nan 4.420 nan 0.000 0.264 235 P C -0.036 177.539 177.300 0.458 0.000 1.193 235 P CA 0.257 63.622 63.100 0.441 0.000 0.763 235 P CB 0.271 32.186 31.700 0.359 0.000 0.810 236 F N 1.840 121.950 119.950 0.266 0.000 2.925 236 F HA 0.478 5.008 4.527 0.006 0.000 0.355 236 F C -1.022 174.990 175.800 0.354 0.000 1.073 236 F CA -0.560 57.581 58.000 0.234 0.000 1.127 236 F CB 0.260 39.338 39.000 0.130 0.000 1.123 236 F HN 0.153 nan 8.300 nan 0.000 0.551 237 Y N 1.511 121.491 120.300 -0.533 0.000 2.474 237 Y HA 0.692 5.246 4.550 0.006 0.000 0.326 237 Y C -1.798 174.032 175.900 -0.117 0.000 1.160 237 Y CA -1.331 56.446 58.100 -0.539 0.000 1.056 237 Y CB 1.476 39.114 38.460 -1.369 0.000 1.330 237 Y HN 0.355 nan 8.280 nan 0.000 0.447 238 A N 4.214 126.778 122.820 -0.427 0.000 2.486 238 A HA 0.772 5.096 4.320 0.006 0.000 0.300 238 A C -2.059 175.268 177.584 -0.429 0.000 1.048 238 A CA -0.701 51.172 52.037 -0.274 0.000 0.696 238 A CB 1.473 20.458 19.000 -0.026 0.000 1.278 238 A HN 0.567 nan 8.150 nan 0.000 0.405 239 V N 2.355 122.115 119.914 -0.257 0.000 2.370 239 V HA 0.423 4.547 4.120 0.006 0.000 0.279 239 V C -0.195 175.905 176.094 0.010 0.000 1.029 239 V CA -0.465 61.779 62.300 -0.093 0.000 0.870 239 V CB 1.343 33.185 31.823 0.032 0.000 0.984 239 V HN 0.632 nan 8.190 nan 0.000 0.451 240 V N 4.245 124.175 119.914 0.028 0.000 2.370 240 V HA 0.389 4.513 4.120 0.006 0.000 0.279 240 V C 0.372 176.509 176.094 0.072 0.000 1.029 240 V CA -0.272 62.068 62.300 0.066 0.000 0.870 240 V CB 1.803 33.674 31.823 0.080 0.000 0.984 240 V HN 0.930 nan 8.190 nan 0.000 0.451 241 T N 6.929 121.534 114.554 0.086 0.000 2.749 241 T HA 0.547 4.900 4.350 0.006 0.000 0.287 241 T C -0.169 174.571 174.700 0.067 0.000 0.970 241 T CA -0.243 61.896 62.100 0.066 0.000 0.980 241 T CB 0.603 69.508 68.868 0.061 0.000 0.924 241 T HN 0.377 nan 8.240 nan 0.000 0.456 242 L N 3.425 124.695 121.223 0.078 0.000 2.321 242 L HA 0.586 4.929 4.340 0.006 0.000 0.272 242 L C 0.835 177.553 176.870 -0.253 0.000 1.050 242 L CA -0.524 54.392 54.840 0.127 0.000 0.893 242 L CB 0.585 42.950 42.059 0.511 0.000 1.272 242 L HN 1.005 nan 8.230 nan 0.000 0.435 243 G N 0.941 109.291 108.800 -0.750 0.000 3.002 243 G HA2 -0.175 3.789 3.960 0.006 0.000 0.224 243 G HA3 -0.175 3.789 3.960 0.006 0.000 0.224 243 G C 0.023 174.813 174.900 -0.183 0.000 1.013 243 G CA -0.301 44.410 45.100 -0.647 0.000 1.200 243 G HN 0.594 nan 8.290 nan 0.000 0.589 244 T N -1.117 113.359 114.554 -0.130 0.000 2.900 244 T HA 0.484 4.837 4.350 0.006 0.000 0.307 244 T C 2.054 176.848 174.700 0.158 0.000 1.065 244 T CA 0.996 63.116 62.100 0.033 0.000 1.105 244 T CB 1.245 70.134 68.868 0.034 0.000 0.979 244 T HN 1.407 nan 8.240 nan 0.000 0.544 245 T N 0.199 114.868 114.554 0.191 0.000 2.821 245 T HA -0.136 4.218 4.350 0.006 0.000 0.267 245 T C 1.757 176.502 174.700 0.075 0.000 1.046 245 T CA 0.906 63.148 62.100 0.236 0.000 1.139 245 T CB -0.501 68.497 68.868 0.217 0.000 0.871 245 T HN 0.569 nan 8.240 nan 0.000 0.454 246 N N 2.199 120.941 118.700 0.069 0.000 2.058 246 N HA -0.047 4.696 4.740 0.006 0.000 0.191 246 N C 1.834 177.431 175.510 0.144 0.000 1.037 246 N CA 1.995 55.094 53.050 0.081 0.000 0.848 246 N CB -0.257 38.268 38.487 0.064 0.000 1.021 246 N HN 0.726 nan 8.380 nan 0.000 0.422 247 S N -2.272 113.481 115.700 0.089 0.000 2.893 247 S HA 0.129 4.603 4.470 0.006 0.000 0.258 247 S C 0.556 175.225 174.600 0.115 0.000 1.034 247 S CA -0.251 57.997 58.200 0.081 0.000 1.167 247 S CB -0.603 62.589 63.200 -0.014 0.000 1.137 247 S HN 0.334 nan 8.310 nan 0.000 0.650 248 C N 1.919 121.293 119.300 0.125 0.000 4.300 248 C HA -0.023 4.441 4.460 0.006 0.000 0.304 248 C C 0.993 175.944 174.990 -0.064 0.000 1.367 248 C CA 0.190 59.248 59.018 0.066 0.000 2.032 248 C CB -2.931 24.941 27.740 0.220 0.000 1.285 248 C HN 1.032 nan 8.230 nan 0.000 0.737 249 A N 0.517 123.314 122.820 -0.039 0.000 2.287 249 A HA 0.771 5.095 4.320 0.006 0.000 0.273 249 A C -0.449 176.994 177.584 -0.236 0.000 1.091 249 A CA 0.018 52.080 52.037 0.042 0.000 0.817 249 A CB 0.284 19.400 19.000 0.194 0.000 1.069 249 A HN 0.757 nan 8.150 nan 0.000 0.492 250 F N 0.785 120.804 119.950 0.115 0.000 2.460 250 F HA 0.273 4.804 4.527 0.006 0.000 0.341 250 F C -0.058 175.783 175.800 0.069 0.000 1.130 250 F CA -0.624 57.424 58.000 0.079 0.000 0.962 250 F CB 1.545 40.560 39.000 0.026 0.000 1.171 250 F HN 0.483 nan 8.300 nan 0.000 0.436 251 D N 1.275 121.809 120.400 0.222 0.000 2.378 251 D HA -0.073 4.570 4.640 0.006 0.000 0.238 251 D C -0.445 175.992 176.300 0.227 0.000 1.180 251 D CA 0.393 54.538 54.000 0.241 0.000 0.895 251 D CB 0.493 41.406 40.800 0.189 0.000 1.192 251 D HN 0.329 nan 8.370 nan 0.000 0.438 252 Y N 1.601 121.971 120.300 0.116 0.000 2.594 252 Y HA 0.053 4.606 4.550 0.006 0.000 0.344 252 Y C 1.206 177.147 175.900 0.069 0.000 1.185 252 Y CA -0.368 57.784 58.100 0.088 0.000 1.565 252 Y CB 0.186 38.685 38.460 0.065 0.000 1.415 252 Y HN 0.245 nan 8.280 nan 0.000 0.488 253 L N 2.175 123.489 121.223 0.151 0.000 2.131 253 L HA -0.196 4.147 4.340 0.006 0.000 0.210 253 L C 1.952 178.877 176.870 0.093 0.000 1.092 253 L CA 1.903 56.809 54.840 0.110 0.000 0.759 253 L CB -0.390 41.714 42.059 0.075 0.000 0.903 253 L HN 0.631 nan 8.230 nan 0.000 0.435 254 D N -1.391 119.065 120.400 0.094 0.000 2.312 254 D HA -0.195 4.448 4.640 0.006 0.000 0.211 254 D C 1.561 177.917 176.300 0.093 0.000 0.964 254 D CA 1.266 55.310 54.000 0.074 0.000 0.877 254 D CB -0.210 40.628 40.800 0.062 0.000 0.924 254 D HN 0.579 nan 8.370 nan 0.000 0.515 255 E N -0.290 119.993 120.200 0.137 0.000 2.099 255 E HA 0.044 4.397 4.350 0.006 0.000 0.191 255 E C 2.094 178.737 176.600 0.071 0.000 0.962 255 E CA 0.500 56.956 56.400 0.092 0.000 0.826 255 E CB -0.129 29.616 29.700 0.076 0.000 0.788 255 E HN 0.211 nan 8.360 nan 0.000 0.461 256 C N 1.058 120.412 119.300 0.091 0.000 2.450 256 C HA 0.024 4.487 4.460 0.006 0.000 0.279 256 C C 2.685 177.707 174.990 0.054 0.000 1.335 256 C CA 0.801 59.857 59.018 0.064 0.000 1.749 256 C CB -1.148 26.638 27.740 0.076 0.000 1.963 256 C HN 0.620 nan 8.230 nan 0.000 0.501 257 G N 1.927 110.763 108.800 0.061 0.000 2.453 257 G HA2 -0.157 3.807 3.960 0.006 0.000 0.215 257 G HA3 -0.157 3.807 3.960 0.006 0.000 0.215 257 G C -0.468 174.457 174.900 0.040 0.000 1.201 257 G CA 1.035 46.166 45.100 0.052 0.000 0.784 257 G HN 0.374 nan 8.290 nan 0.000 0.545 258 P HA -0.051 nan 4.420 nan 0.000 0.216 258 P C 2.150 179.470 177.300 0.032 0.000 1.150 258 P CA 0.768 63.882 63.100 0.024 0.000 0.837 258 P CB -0.083 31.628 31.700 0.020 0.000 0.786 259 V N 0.135 120.081 119.914 0.053 0.000 2.255 259 V HA -0.230 3.893 4.120 0.006 0.000 0.247 259 V C 2.620 178.799 176.094 0.141 0.000 1.051 259 V CA 2.651 65.013 62.300 0.103 0.000 1.018 259 V CB -1.908 29.956 31.823 0.068 0.000 0.641 259 V HN 0.181 nan 8.190 nan 0.000 0.445 260 G N 0.242 109.088 108.800 0.077 0.000 2.476 260 G HA2 -0.314 3.650 3.960 0.006 0.000 0.218 260 G HA3 -0.314 3.650 3.960 0.006 0.000 0.218 260 G C 1.411 176.361 174.900 0.083 0.000 1.164 260 G CA 1.164 46.311 45.100 0.079 0.000 0.768 260 G HN 0.541 nan 8.290 nan 0.000 0.560 261 N N 0.618 119.345 118.700 0.046 0.000 2.069 261 N HA -0.095 4.649 4.740 0.006 0.000 0.191 261 N C 1.998 177.510 175.510 0.004 0.000 1.031 261 N CA 1.157 54.220 53.050 0.022 0.000 0.852 261 N CB -0.410 38.078 38.487 0.001 0.000 1.018 261 N HN 0.360 nan 8.380 nan 0.000 0.423 262 K N 0.466 120.846 120.400 -0.032 0.000 2.063 262 K HA -0.129 4.195 4.320 0.006 0.000 0.208 262 K C 0.856 177.315 176.600 -0.234 0.000 1.048 262 K CA 1.174 57.369 56.287 -0.154 0.000 0.928 262 K CB -0.062 32.297 32.500 -0.234 0.000 0.713 262 K HN 0.409 nan 8.250 nan 0.000 0.442 263 H N -0.162 118.920 119.070 0.019 0.000 2.526 263 H HA 0.024 4.583 4.556 0.006 0.000 0.274 263 H C 0.223 175.588 175.328 0.063 0.000 0.999 263 H CA 0.113 56.181 56.048 0.034 0.000 1.157 263 H CB 0.123 29.891 29.762 0.011 0.000 1.407 263 H HN 0.281 nan 8.280 nan 0.000 0.568 264 N N 0.610 119.387 118.700 0.129 0.000 2.740 264 N HA -0.181 4.562 4.740 0.006 0.000 0.248 264 N C -1.248 174.367 175.510 0.175 0.000 1.062 264 N CA 0.135 53.261 53.050 0.127 0.000 0.704 264 N CB -1.577 36.981 38.487 0.118 0.000 0.968 264 N HN 0.151 nan 8.380 nan 0.000 0.547 265 L N -0.047 121.282 121.223 0.177 0.000 2.343 265 L HA 0.455 4.798 4.340 0.006 0.000 0.275 265 L C 0.592 177.600 176.870 0.230 0.000 1.056 265 L CA -0.571 54.394 54.840 0.208 0.000 0.804 265 L CB 0.562 42.715 42.059 0.157 0.000 1.203 265 L HN 0.174 nan 8.230 nan 0.000 0.440 266 W N 4.796 126.150 121.300 0.089 0.000 2.303 266 W HA 0.187 4.850 4.660 0.006 0.000 0.318 266 W C -0.952 175.601 176.519 0.057 0.000 1.362 266 W CA -0.481 56.935 57.345 0.119 0.000 1.234 266 W CB 0.601 30.192 29.460 0.219 0.000 1.248 266 W HN 0.213 nan 8.180 nan 0.000 0.546 267 I N 6.932 127.622 120.570 0.200 0.000 2.312 267 I HA 0.016 4.189 4.170 0.006 0.000 0.290 267 I C -0.262 176.053 176.117 0.329 0.000 1.008 267 I CA -0.571 60.833 61.300 0.172 0.000 1.226 267 I CB 0.517 38.566 38.000 0.082 0.000 1.371 267 I HN 0.375 nan 8.210 nan 0.000 0.468 268 H N 6.105 125.310 119.070 0.224 0.000 2.476 268 H HA 0.520 5.079 4.556 0.006 0.000 0.328 268 H C -1.181 174.251 175.328 0.173 0.000 1.073 268 H CA -0.432 55.800 56.048 0.307 0.000 1.229 268 H CB 1.508 31.461 29.762 0.318 0.000 1.432 268 H HN 0.265 nan 8.280 nan 0.000 0.477 269 V N 5.600 125.289 119.914 -0.374 0.000 2.350 269 V HA 0.109 4.232 4.120 0.006 0.000 0.276 269 V C -0.073 175.730 176.094 -0.485 0.000 1.028 269 V CA -0.713 61.456 62.300 -0.218 0.000 0.860 269 V CB 0.959 32.883 31.823 0.169 0.000 0.990 269 V HN 0.815 nan 8.190 nan 0.000 0.453 270 D N 5.014 125.271 120.400 -0.237 0.000 2.428 270 D HA 0.479 5.122 4.640 0.006 0.000 0.221 270 D C 0.331 176.587 176.300 -0.074 0.000 1.123 270 D CA -0.340 53.590 54.000 -0.115 0.000 0.869 270 D CB 1.522 42.358 40.800 0.060 0.000 1.032 270 D HN 0.595 nan 8.370 nan 0.000 0.506 271 A N 3.503 126.235 122.820 -0.147 0.000 2.749 271 A HA 0.566 4.890 4.320 0.006 0.000 0.299 271 A C 1.612 179.147 177.584 -0.081 0.000 1.105 271 A CA 0.253 52.245 52.037 -0.075 0.000 0.987 271 A CB 0.001 19.014 19.000 0.022 0.000 1.180 271 A HN 0.564 nan 8.150 nan 0.000 0.528 272 A N -0.046 122.734 122.820 -0.067 0.000 1.896 272 A HA -0.227 4.096 4.320 0.006 0.000 0.220 272 A C 1.928 179.502 177.584 -0.017 0.000 1.206 272 A CA 2.300 54.306 52.037 -0.052 0.000 0.647 272 A CB -0.742 18.214 19.000 -0.074 0.000 0.828 272 A HN 1.051 nan 8.150 nan 0.000 0.455 273 Y N -0.522 119.624 120.300 -0.257 0.000 2.190 273 Y HA 0.325 4.879 4.550 0.006 0.000 0.290 273 Y C 2.609 178.409 175.900 -0.166 0.000 1.115 273 Y CA 0.923 58.786 58.100 -0.395 0.000 1.107 273 Y CB -0.836 36.932 38.460 -1.153 0.000 1.033 273 Y HN 0.247 nan 8.280 nan 0.000 0.502 274 A N 0.468 122.963 122.820 -0.542 0.000 2.067 274 A HA -0.005 4.319 4.320 0.006 0.000 0.219 274 A C 2.334 179.484 177.584 -0.724 0.000 1.158 274 A CA 1.339 53.048 52.037 -0.547 0.000 0.661 274 A CB -1.695 17.224 19.000 -0.136 0.000 0.801 274 A HN 0.657 nan 8.150 nan 0.000 0.452 275 G N -0.597 107.789 108.800 -0.690 0.000 2.462 275 G HA2 -0.158 3.805 3.960 0.006 0.000 0.220 275 G HA3 -0.158 3.805 3.960 0.006 0.000 0.220 275 G C 1.677 175.830 174.900 -1.244 0.000 1.121 275 G CA 1.184 45.604 45.100 -1.132 0.000 0.758 275 G HN 0.484 nan 8.290 nan 0.000 0.559 276 S N 0.837 116.109 115.700 -0.713 0.000 2.399 276 S HA -0.025 4.449 4.470 0.006 0.000 0.231 276 S C 2.664 176.888 174.600 -0.627 0.000 1.022 276 S CA 1.017 58.881 58.200 -0.560 0.000 0.983 276 S CB -0.231 62.853 63.200 -0.192 0.000 0.803 276 S HN 0.592 nan 8.310 nan 0.000 0.480 277 A N 0.664 123.072 122.820 -0.686 0.000 2.121 277 A HA 0.062 4.385 4.320 0.006 0.000 0.218 277 A C 1.321 178.851 177.584 -0.090 0.000 1.154 277 A CA 0.751 52.502 52.037 -0.476 0.000 0.679 277 A CB -0.616 18.132 19.000 -0.420 0.000 0.795 277 A HN 0.464 nan 8.150 nan 0.000 0.458 278 F N 0.512 120.320 119.950 -0.236 0.000 2.722 278 F HA -0.012 4.519 4.527 0.006 0.000 0.298 278 F C 1.919 177.595 175.800 -0.206 0.000 1.175 278 F CA -0.201 57.676 58.000 -0.205 0.000 1.462 278 F CB -1.030 37.817 39.000 -0.255 0.000 1.111 278 F HN 0.461 nan 8.300 nan 0.000 0.592 279 I N -3.069 117.464 120.570 -0.062 0.000 3.001 279 I HA -0.020 4.154 4.170 0.006 0.000 0.268 279 I C 0.226 176.313 176.117 -0.050 0.000 1.267 279 I CA 0.220 61.477 61.300 -0.072 0.000 1.472 279 I CB -0.894 37.050 38.000 -0.093 0.000 1.089 279 I HN -0.114 nan 8.210 nan 0.000 0.468 280 C N 3.177 122.471 119.300 -0.010 0.000 2.273 280 C HA 0.377 4.841 4.460 0.006 0.000 0.328 280 C C -0.797 174.157 174.990 -0.060 0.000 1.275 280 C CA -0.789 58.213 59.018 -0.027 0.000 1.704 280 C CB 0.855 28.614 27.740 0.032 0.000 2.326 280 C HN 0.222 nan 8.230 nan 0.000 0.517 281 P HA -0.193 nan 4.420 nan 0.000 0.217 281 P C 1.566 178.783 177.300 -0.138 0.000 1.148 281 P CA 1.333 64.367 63.100 -0.109 0.000 0.828 281 P CB 0.048 31.685 31.700 -0.105 0.000 0.783 282 E N -1.301 118.753 120.200 -0.244 0.000 2.409 282 E HA -0.181 4.172 4.350 0.006 0.000 0.198 282 E C 0.694 177.119 176.600 -0.292 0.000 1.024 282 E CA 1.314 57.514 56.400 -0.333 0.000 0.861 282 E CB -0.789 28.618 29.700 -0.488 0.000 0.788 282 E HN 0.346 nan 8.360 nan 0.000 0.521 283 Y N 0.597 120.909 120.300 0.019 0.000 2.444 283 Y HA 0.343 4.897 4.550 0.006 0.000 0.249 283 Y C 2.083 177.828 175.900 -0.258 0.000 1.134 283 Y CA -0.594 57.471 58.100 -0.058 0.000 1.261 283 Y CB 0.246 38.724 38.460 0.030 0.000 1.143 283 Y HN -0.071 nan 8.280 nan 0.000 0.523 284 R N 0.274 120.710 120.500 -0.107 0.000 2.152 284 R HA -0.158 4.186 4.340 0.006 0.000 0.232 284 R C 2.048 178.095 176.300 -0.422 0.000 1.117 284 R CA 1.366 57.266 56.100 -0.334 0.000 0.981 284 R CB -0.630 29.536 30.300 -0.224 0.000 0.870 284 R HN 0.585 nan 8.270 nan 0.000 0.451 285 H N 0.790 119.703 119.070 -0.262 0.000 2.460 285 H HA -0.132 4.428 4.556 0.006 0.000 0.297 285 H C 1.683 176.821 175.328 -0.316 0.000 1.103 285 H CA 1.148 57.048 56.048 -0.247 0.000 1.292 285 H CB -0.444 29.210 29.762 -0.180 0.000 1.376 285 H HN 0.234 nan 8.280 nan 0.000 0.531 286 L N 0.799 121.438 121.223 -0.973 0.000 2.376 286 L HA -0.058 4.286 4.340 0.006 0.000 0.219 286 L C 2.322 178.836 176.870 -0.594 0.000 1.133 286 L CA 1.132 55.471 54.840 -0.836 0.000 0.816 286 L CB -0.245 41.240 42.059 -0.957 0.000 0.933 286 L HN 0.358 nan 8.230 nan 0.000 0.449 287 M N -1.538 117.598 119.600 -0.774 0.000 2.673 287 M HA 0.241 4.725 4.480 0.006 0.000 0.334 287 M C 0.290 176.387 176.300 -0.337 0.000 1.211 287 M CA -0.254 54.721 55.300 -0.542 0.000 0.962 287 M CB 0.118 32.254 32.600 -0.774 0.000 1.343 287 M HN -0.163 nan 8.290 nan 0.000 0.511 288 K N 1.455 121.697 120.400 -0.263 0.000 2.511 288 K HA 0.232 4.556 4.320 0.006 0.000 0.280 288 K C 1.052 177.598 176.600 -0.091 0.000 1.008 288 K CA 1.864 58.060 56.287 -0.151 0.000 1.050 288 K CB 0.125 32.566 32.500 -0.097 0.000 0.889 288 K HN 0.696 nan 8.250 nan 0.000 0.484 289 G N 3.650 112.410 108.800 -0.067 0.000 2.179 289 G HA2 -0.251 3.712 3.960 0.006 0.000 0.220 289 G HA3 -0.251 3.712 3.960 0.006 0.000 0.220 289 G C 0.565 175.455 174.900 -0.017 0.000 0.990 289 G CA 0.108 45.194 45.100 -0.023 0.000 0.646 289 G HN 0.651 nan 8.290 nan 0.000 0.517 290 I N 1.545 122.077 120.570 -0.064 0.000 2.315 290 I HA -0.058 4.115 4.170 0.006 0.000 0.251 290 I C 2.205 178.371 176.117 0.082 0.000 1.125 290 I CA 2.611 63.881 61.300 -0.050 0.000 1.392 290 I CB -0.152 37.714 38.000 -0.223 0.000 1.065 290 I HN 0.368 nan 8.210 nan 0.000 0.424 291 E N -0.022 120.201 120.200 0.039 0.000 2.265 291 E HA -0.173 4.180 4.350 0.006 0.000 0.196 291 E C 2.300 178.917 176.600 0.029 0.000 0.996 291 E CA 1.315 57.738 56.400 0.039 0.000 0.832 291 E CB -0.382 29.311 29.700 -0.012 0.000 0.756 291 E HN 0.701 nan 8.360 nan 0.000 0.491 292 S N -0.304 115.419 115.700 0.038 0.000 2.527 292 S HA 0.217 4.690 4.470 0.006 0.000 0.222 292 S C 1.062 175.694 174.600 0.054 0.000 0.985 292 S CA 0.011 58.228 58.200 0.028 0.000 0.921 292 S CB 0.091 63.306 63.200 0.026 0.000 0.772 292 S HN 0.191 nan 8.310 nan 0.000 0.529 293 A N 1.661 124.564 122.820 0.138 0.000 2.401 293 A HA 0.347 4.671 4.320 0.006 0.000 0.259 293 A C 0.782 178.481 177.584 0.192 0.000 1.103 293 A CA -0.346 51.807 52.037 0.195 0.000 0.789 293 A CB 0.235 19.403 19.000 0.280 0.000 1.035 293 A HN 0.362 nan 8.150 nan 0.000 0.491 294 D N 0.362 120.748 120.400 -0.023 0.000 2.249 294 D HA 0.015 4.658 4.640 0.006 0.000 0.205 294 D C 0.473 176.823 176.300 0.084 0.000 0.962 294 D CA 1.667 55.476 54.000 -0.318 0.000 0.860 294 D CB 0.213 40.255 40.800 -1.264 0.000 0.955 294 D HN 0.635 nan 8.370 nan 0.000 0.505 295 S N -0.542 115.400 115.700 0.404 0.000 2.556 295 S HA 0.589 5.063 4.470 0.006 0.000 0.271 295 S C -1.161 173.739 174.600 0.499 0.000 1.135 295 S CA -1.022 57.581 58.200 0.671 0.000 0.858 295 S CB 2.417 66.217 63.200 1.000 0.000 1.114 295 S HN 0.071 nan 8.310 nan 0.000 0.468 296 F N 1.822 121.919 119.950 0.245 0.000 2.574 296 F HA 0.646 5.177 4.527 0.006 0.000 0.313 296 F C -1.136 174.842 175.800 0.297 0.000 1.130 296 F CA -0.450 57.598 58.000 0.080 0.000 0.936 296 F CB 1.683 40.577 39.000 -0.177 0.000 1.219 296 F HN 0.913 nan 8.300 nan 0.000 0.445 297 N N 5.726 124.051 118.700 -0.626 0.000 2.260 297 N HA 0.594 5.337 4.740 0.006 0.000 0.293 297 N C -1.915 173.345 175.510 -0.416 0.000 1.058 297 N CA -0.377 52.508 53.050 -0.275 0.000 0.824 297 N CB 2.314 40.826 38.487 0.041 0.000 1.551 297 N HN 0.553 nan 8.380 nan 0.000 0.475 298 F N 1.129 120.896 119.950 -0.306 0.000 2.643 298 F HA 0.583 5.113 4.527 0.006 0.000 0.314 298 F C -1.674 174.037 175.800 -0.149 0.000 1.096 298 F CA -1.067 56.795 58.000 -0.229 0.000 0.953 298 F CB 0.925 39.810 39.000 -0.191 0.000 1.345 298 F HN 0.197 nan 8.300 nan 0.000 0.468 299 N N 3.008 121.500 118.700 -0.348 0.000 2.546 299 N HA 0.352 5.095 4.740 0.006 0.000 0.238 299 N C -2.322 172.932 175.510 -0.427 0.000 0.984 299 N CA -2.189 50.516 53.050 -0.576 0.000 0.935 299 N CB 1.432 39.566 38.487 -0.587 0.000 1.122 299 N HN 0.366 nan 8.380 nan 0.000 0.510 300 P HA -0.156 nan 4.420 nan 0.000 0.220 300 P C 0.315 177.625 177.300 0.016 0.000 1.144 300 P CA 1.278 64.287 63.100 -0.151 0.000 0.800 300 P CB 0.001 31.601 31.700 -0.166 0.000 0.772 304 M N 1.369 121.099 119.600 0.217 0.000 2.692 304 M HA 0.240 4.723 4.480 0.006 0.000 0.372 304 M C 0.586 176.813 176.300 -0.120 0.000 1.192 304 M CA 0.089 55.394 55.300 0.008 0.000 0.928 304 M CB -0.097 32.572 32.600 0.115 0.000 1.366 304 M HN -0.001 nan 8.290 nan 0.000 0.517 305 L N -1.058 120.102 121.223 -0.105 0.000 4.496 305 L HA -0.199 4.145 4.340 0.006 0.000 0.419 305 L C -0.755 176.053 176.870 -0.102 0.000 1.139 305 L CA -0.168 54.539 54.840 -0.222 0.000 0.975 305 L CB -2.025 39.659 42.059 -0.625 0.000 2.099 305 L HN 0.137 nan 8.230 nan 0.000 0.818 306 V N 1.025 120.936 119.914 -0.005 0.000 2.311 306 V HA 0.307 4.430 4.120 0.006 0.000 0.275 306 V C 0.605 176.742 176.094 0.071 0.000 1.022 306 V CA -0.791 61.524 62.300 0.025 0.000 0.830 306 V CB 1.382 33.220 31.823 0.026 0.000 1.012 306 V HN 0.204 nan 8.190 nan 0.000 0.452 307 N N 4.293 123.004 118.700 0.019 0.000 2.294 307 N HA 0.021 4.765 4.740 0.006 0.000 0.248 307 N C -0.084 175.419 175.510 -0.011 0.000 1.242 307 N CA 0.072 53.109 53.050 -0.022 0.000 0.848 307 N CB 0.084 38.477 38.487 -0.157 0.000 1.084 307 N HN 0.643 nan 8.380 nan 0.000 0.457 308 F N -0.341 119.603 119.950 -0.011 0.000 2.628 308 F HA 0.101 4.631 4.527 0.005 0.000 0.362 308 F C 0.303 176.071 175.800 -0.053 0.000 1.148 308 F CA -1.283 56.644 58.000 -0.123 0.000 1.352 308 F CB 0.056 38.828 39.000 -0.379 0.000 1.081 308 F HN 0.417 nan 8.300 nan 0.000 0.605 309 D N 2.098 122.608 120.400 0.184 0.000 2.163 309 D HA 0.444 5.087 4.640 0.006 0.000 0.248 309 D C -1.140 175.321 176.300 0.267 0.000 1.035 309 D CA -0.742 53.433 54.000 0.291 0.000 0.872 309 D CB 1.465 42.399 40.800 0.223 0.000 1.183 309 D HN 0.929 nan 8.370 nan 0.000 0.445 310 C N 1.949 121.518 119.300 0.448 0.000 3.102 310 C HA 0.573 5.037 4.460 0.006 0.000 0.363 310 C C -1.099 173.780 174.990 -0.185 0.000 1.048 310 C CA -0.537 58.527 59.018 0.076 0.000 1.330 310 C CB -0.414 27.341 27.740 0.026 0.000 1.771 310 C HN 0.612 nan 8.230 nan 0.000 0.526 311 S N 3.975 119.562 115.700 -0.188 0.000 2.566 311 S HA 0.779 5.253 4.470 0.006 0.000 0.324 311 S C -0.042 174.382 174.600 -0.293 0.000 1.081 311 S CA 0.047 58.062 58.200 -0.309 0.000 1.105 311 S CB 0.860 63.962 63.200 -0.164 0.000 0.981 311 S HN 1.356 nan 8.310 nan 0.000 0.464 312 A N 6.037 128.597 122.820 -0.433 0.000 2.276 312 A HA 0.690 5.014 4.320 0.006 0.000 0.300 312 A C -0.227 177.138 177.584 -0.365 0.000 1.235 312 A CA -0.538 51.206 52.037 -0.488 0.000 0.867 312 A CB 0.253 18.918 19.000 -0.558 0.000 1.137 312 A HN 0.905 nan 8.150 nan 0.000 0.527 313 M N 4.237 123.603 119.600 -0.390 0.000 2.259 313 M HA 0.500 4.983 4.480 0.006 0.000 0.304 313 M C -1.783 174.478 176.300 -0.064 0.000 1.019 313 M CA -0.445 54.829 55.300 -0.043 0.000 0.922 313 M CB 1.199 33.839 32.600 0.067 0.000 1.600 313 M HN 0.776 nan 8.290 nan 0.000 0.433 314 W N 5.447 126.899 121.300 0.254 0.000 2.627 314 W HA 0.650 5.313 4.660 0.006 0.000 0.339 314 W C -1.595 175.187 176.519 0.438 0.000 1.058 314 W CA -0.768 56.757 57.345 0.301 0.000 1.223 314 W CB 1.931 31.502 29.460 0.184 0.000 1.389 314 W HN 0.463 nan 8.180 nan 0.000 0.541 315 L N 1.325 122.988 121.223 0.734 0.000 2.422 315 L HA 0.312 4.655 4.340 0.006 0.000 0.264 315 L C 1.055 178.213 176.870 0.480 0.000 0.984 315 L CA -0.669 54.554 54.840 0.639 0.000 0.819 315 L CB 2.007 44.372 42.059 0.510 0.000 1.330 315 L HN 0.344 nan 8.230 nan 0.000 0.410 316 K N 0.097 120.630 120.400 0.222 0.000 2.147 316 K HA -0.084 4.240 4.320 0.006 0.000 0.205 316 K C -0.118 176.515 176.600 0.056 0.000 1.049 316 K CA 1.331 57.569 56.287 -0.081 0.000 0.936 316 K CB 0.134 32.494 32.500 -0.234 0.000 0.722 316 K HN 0.550 nan 8.250 nan 0.000 0.446 317 D N -0.925 119.577 120.400 0.171 0.000 2.364 317 D HA 0.154 4.797 4.640 0.006 0.000 0.251 317 D C -2.366 174.115 176.300 0.303 0.000 1.282 317 D CA -2.105 52.018 54.000 0.205 0.000 0.927 317 D CB 1.413 42.342 40.800 0.215 0.000 1.267 317 D HN -0.240 nan 8.370 nan 0.000 0.531 318 P HA -0.139 nan 4.420 nan 0.000 0.222 318 P C 1.359 178.785 177.300 0.210 0.000 1.142 318 P CA 0.960 64.209 63.100 0.249 0.000 0.788 318 P CB 0.258 32.065 31.700 0.178 0.000 0.767 319 S N -2.827 112.949 115.700 0.127 0.000 2.428 319 S HA -0.145 4.328 4.470 0.006 0.000 0.230 319 S C 1.884 176.535 174.600 0.086 0.000 1.014 319 S CA 0.196 58.414 58.200 0.030 0.000 0.957 319 S CB -1.528 61.600 63.200 -0.120 0.000 0.784 319 S HN 0.229 nan 8.310 nan 0.000 0.499 320 W N 2.734 124.153 121.300 0.199 0.000 2.364 320 W HA 0.002 4.665 4.660 0.006 0.000 0.281 320 W C 1.459 178.063 176.519 0.142 0.000 1.219 320 W CA 0.759 58.237 57.345 0.222 0.000 1.220 320 W CB -0.140 29.577 29.460 0.428 0.000 1.127 320 W HN 0.288 nan 8.180 nan 0.000 0.556 350 L N 0.089 121.279 121.223 -0.054 0.000 2.334 350 L HA 0.605 4.949 4.340 0.006 0.000 0.276 350 L C 1.126 177.876 176.870 -0.200 0.000 1.014 350 L CA 1.008 55.783 54.840 -0.108 0.000 0.815 350 L CB 1.500 43.509 42.059 -0.084 0.000 1.268 350 L HN 0.649 nan 8.230 nan 0.000 0.428 351 G N 1.422 110.126 108.800 -0.161 0.000 2.179 351 G HA2 -0.278 3.685 3.960 0.006 0.000 0.260 351 G HA3 -0.278 3.685 3.960 0.006 0.000 0.260 351 G C 0.400 175.193 174.900 -0.179 0.000 0.977 351 G CA -0.258 44.720 45.100 -0.204 0.000 0.641 351 G HN 0.458 nan 8.290 nan 0.000 0.533 352 R N 0.490 120.911 120.500 -0.131 0.000 2.473 352 R HA 0.469 4.813 4.340 0.006 0.000 0.315 352 R C 1.542 177.823 176.300 -0.032 0.000 0.972 352 R CA 0.770 56.820 56.100 -0.083 0.000 1.047 352 R CB -0.236 30.038 30.300 -0.044 0.000 0.932 352 R HN 0.569 nan 8.270 nan 0.000 0.411 353 R N 2.157 122.647 120.500 -0.017 0.000 3.954 353 R HA -0.229 4.114 4.340 0.006 0.000 0.422 353 R C -0.336 176.034 176.300 0.116 0.000 1.091 353 R CA 0.737 56.856 56.100 0.032 0.000 1.168 353 R CB -1.668 28.647 30.300 0.025 0.000 1.752 353 R HN 0.604 nan 8.270 nan 0.000 0.547 354 F N 0.798 120.689 119.950 -0.098 0.000 3.048 354 F HA -0.299 4.232 4.527 0.006 0.000 0.269 354 F C 1.192 176.925 175.800 -0.111 0.000 0.960 354 F CA 1.575 59.508 58.000 -0.112 0.000 0.909 354 F CB -1.092 37.843 39.000 -0.109 0.000 0.837 354 F HN 0.218 nan 8.300 nan 0.000 0.768 355 R N -0.126 120.444 120.500 0.116 0.000 2.237 355 R HA 0.043 4.386 4.340 0.006 0.000 0.219 355 R C 2.216 178.498 176.300 -0.030 0.000 1.080 355 R CA 0.989 57.093 56.100 0.006 0.000 0.995 355 R CB -0.221 30.078 30.300 -0.002 0.000 0.875 355 R HN 0.450 nan 8.270 nan 0.000 0.462 356 A N 1.047 123.884 122.820 0.028 0.000 2.067 356 A HA -0.122 4.202 4.320 0.006 0.000 0.219 356 A C 1.996 179.507 177.584 -0.121 0.000 1.158 356 A CA 0.776 52.796 52.037 -0.029 0.000 0.661 356 A CB -0.224 18.776 19.000 0.000 0.000 0.801 356 A HN 0.196 nan 8.150 nan 0.000 0.452 357 L N 0.707 121.713 121.223 -0.362 0.000 2.017 357 L HA -0.197 4.147 4.340 0.006 0.000 0.208 357 L C 2.615 179.257 176.870 -0.380 0.000 1.073 357 L CA 2.620 57.147 54.840 -0.521 0.000 0.745 357 L CB -0.429 41.007 42.059 -1.039 0.000 0.894 357 L HN 0.588 nan 8.230 nan 0.000 0.432 358 K N -1.330 118.868 120.400 -0.336 0.000 2.097 358 K HA -0.189 4.134 4.320 0.006 0.000 0.205 358 K C 2.091 178.698 176.600 0.011 0.000 1.050 358 K CA 1.527 57.688 56.287 -0.211 0.000 0.938 358 K CB -0.839 31.569 32.500 -0.154 0.000 0.718 358 K HN 0.217 nan 8.250 nan 0.000 0.442 359 L N 0.960 122.204 121.223 0.035 0.000 2.017 359 L HA -0.106 4.237 4.340 0.006 0.000 0.208 359 L C 2.262 179.293 176.870 0.269 0.000 1.073 359 L CA 1.674 56.587 54.840 0.121 0.000 0.745 359 L CB -0.824 41.281 42.059 0.077 0.000 0.894 359 L HN 0.388 nan 8.230 nan 0.000 0.432 360 W N -0.544 120.776 121.300 0.034 0.000 2.338 360 W HA -0.262 4.401 4.660 0.006 0.000 0.304 360 W C 2.314 179.027 176.519 0.323 0.000 1.212 360 W CA 1.600 59.011 57.345 0.109 0.000 1.264 360 W CB -0.609 28.859 29.460 0.014 0.000 1.142 360 W HN 0.178 nan 8.180 nan 0.000 0.512 361 F N -0.336 119.664 119.950 0.082 0.000 2.146 361 F HA -0.176 4.355 4.527 0.006 0.000 0.298 361 F C 2.385 178.206 175.800 0.035 0.000 1.096 361 F CA 1.484 59.443 58.000 -0.067 0.000 1.275 361 F CB -1.440 37.538 39.000 -0.037 0.000 1.008 361 F HN -0.315 nan 8.300 nan 0.000 0.480 362 V N 0.127 120.231 119.914 0.316 0.000 2.270 362 V HA -0.273 3.851 4.120 0.006 0.000 0.245 362 V C 2.509 178.773 176.094 0.284 0.000 1.043 362 V CA 1.507 63.976 62.300 0.282 0.000 1.014 362 V CB -0.754 31.162 31.823 0.155 0.000 0.645 362 V HN 0.250 nan 8.190 nan 0.000 0.447 363 L N -0.609 120.787 121.223 0.287 0.000 2.079 363 L HA -0.196 4.148 4.340 0.006 0.000 0.210 363 L C 2.787 179.813 176.870 0.259 0.000 1.081 363 L CA 1.707 56.734 54.840 0.312 0.000 0.752 363 L CB -0.600 41.761 42.059 0.504 0.000 0.896 363 L HN 0.265 nan 8.230 nan 0.000 0.433 364 R N -0.109 120.529 120.500 0.230 0.000 2.073 364 R HA -0.055 4.289 4.340 0.006 0.000 0.229 364 R C 2.139 178.440 176.300 0.001 0.000 1.120 364 R CA 1.058 57.203 56.100 0.075 0.000 0.967 364 R CB -0.161 30.068 30.300 -0.119 0.000 0.862 364 R HN 0.330 nan 8.270 nan 0.000 0.436 365 L N -1.122 120.108 121.223 0.011 0.000 2.477 365 L HA 0.029 4.373 4.340 0.006 0.000 0.220 365 L C 1.457 178.258 176.870 -0.114 0.000 1.106 365 L CA 0.469 55.267 54.840 -0.071 0.000 0.851 365 L CB -0.018 41.980 42.059 -0.102 0.000 0.994 365 L HN 0.134 nan 8.230 nan 0.000 0.462 366 Y N 0.462 120.755 120.300 -0.013 0.000 2.301 366 Y HA 0.289 4.843 4.550 0.005 0.000 0.295 366 Y C 1.700 177.585 175.900 -0.024 0.000 1.126 366 Y CA 0.661 58.749 58.100 -0.020 0.000 1.154 366 Y CB -0.221 38.223 38.460 -0.027 0.000 1.075 366 Y HN 0.144 nan 8.280 nan 0.000 0.534 367 G N -0.249 108.637 108.800 0.142 0.000 2.819 367 G HA2 -0.217 3.747 3.960 0.006 0.000 0.682 367 G HA3 -0.217 3.747 3.960 0.006 0.000 0.682 367 G C 0.554 175.490 174.900 0.060 0.000 1.481 367 G CA -0.316 44.819 45.100 0.058 0.000 0.904 367 G HN 0.123 nan 8.290 nan 0.000 0.563 368 V N 0.944 120.862 119.914 0.007 0.000 2.295 368 V HA -0.175 3.948 4.120 0.006 0.000 0.246 368 V C 2.676 178.768 176.094 -0.003 0.000 1.049 368 V CA 3.061 65.358 62.300 -0.005 0.000 1.024 368 V CB -0.866 30.934 31.823 -0.038 0.000 0.648 368 V HN 0.855 nan 8.190 nan 0.000 0.447 369 E N 0.421 120.617 120.200 -0.006 0.000 2.070 369 E HA -0.263 4.090 4.350 0.006 0.000 0.197 369 E C 2.110 178.720 176.600 0.018 0.000 1.004 369 E CA 1.619 58.017 56.400 -0.004 0.000 0.805 369 E CB -0.295 29.399 29.700 -0.009 0.000 0.744 369 E HN 0.550 nan 8.360 nan 0.000 0.451 370 N N 0.520 119.254 118.700 0.056 0.000 2.244 370 N HA -0.085 4.658 4.740 0.006 0.000 0.183 370 N C 1.887 177.459 175.510 0.104 0.000 1.016 370 N CA 0.726 53.842 53.050 0.111 0.000 0.866 370 N CB -0.110 38.487 38.487 0.184 0.000 0.980 370 N HN 0.156 nan 8.380 nan 0.000 0.430 371 L N 0.874 122.127 121.223 0.051 0.000 2.093 371 L HA -0.126 4.218 4.340 0.006 0.000 0.208 371 L C 2.252 179.082 176.870 -0.067 0.000 1.085 371 L CA 1.003 55.806 54.840 -0.062 0.000 0.755 371 L CB -0.350 41.657 42.059 -0.087 0.000 0.904 371 L HN 0.165 nan 8.230 nan 0.000 0.435 372 Q N -0.158 119.611 119.800 -0.053 0.000 2.119 372 Q HA -0.169 4.174 4.340 0.006 0.000 0.201 372 Q C 2.463 178.422 176.000 -0.068 0.000 0.972 372 Q CA 1.495 57.254 55.803 -0.074 0.000 0.847 372 Q CB -0.267 28.438 28.738 -0.055 0.000 0.903 372 Q HN 0.546 nan 8.270 nan 0.000 0.433 373 A N 0.630 123.433 122.820 -0.028 0.000 1.940 373 A HA -0.272 4.051 4.320 0.006 0.000 0.219 373 A C 1.794 179.350 177.584 -0.046 0.000 1.176 373 A CA 1.976 54.001 52.037 -0.020 0.000 0.631 373 A CB -0.778 18.234 19.000 0.019 0.000 0.814 373 A HN 0.506 nan 8.150 nan 0.000 0.446 374 H N -0.173 118.798 119.070 -0.165 0.000 2.321 374 H HA -0.084 4.475 4.556 0.006 0.000 0.300 374 H C 1.765 176.848 175.328 -0.409 0.000 1.087 374 H CA 1.943 57.822 56.048 -0.282 0.000 1.319 374 H CB -0.133 29.441 29.762 -0.314 0.000 1.379 374 H HN 0.307 nan 8.280 nan 0.000 0.501 375 I N 0.878 121.151 120.570 -0.495 0.000 2.163 375 I HA -0.238 3.936 4.170 0.006 0.000 0.243 375 I C 2.477 178.450 176.117 -0.241 0.000 1.085 375 I CA 1.462 62.375 61.300 -0.644 0.000 1.347 375 I CB -1.043 36.594 38.000 -0.605 0.000 1.044 375 I HN 0.353 nan 8.210 nan 0.000 0.408 376 R N 0.024 120.448 120.500 -0.126 0.000 2.075 376 R HA -0.086 4.258 4.340 0.006 0.000 0.232 376 R C 2.456 178.702 176.300 -0.090 0.000 1.126 376 R CA 0.938 57.032 56.100 -0.010 0.000 0.963 376 R CB -0.221 30.069 30.300 -0.016 0.000 0.858 376 R HN 0.333 nan 8.270 nan 0.000 0.435 377 R N -0.346 120.031 120.500 -0.205 0.000 2.083 377 R HA -0.138 4.205 4.340 0.006 0.000 0.237 377 R C 2.121 178.031 176.300 -0.650 0.000 1.137 377 R CA 1.663 57.480 56.100 -0.472 0.000 0.951 377 R CB -0.417 29.661 30.300 -0.369 0.000 0.851 377 R HN 0.532 nan 8.270 nan 0.000 0.434 378 H N -0.768 118.091 119.070 -0.352 0.000 2.353 378 H HA -0.150 4.409 4.556 0.006 0.000 0.300 378 H C 2.404 177.797 175.328 0.108 0.000 1.090 378 H CA 1.198 57.247 56.048 0.002 0.000 1.327 378 H CB -0.021 29.952 29.762 0.350 0.000 1.383 378 H HN 0.289 nan 8.280 nan 0.000 0.508 379 C N 0.956 120.414 119.300 0.264 0.000 2.413 379 C HA -0.125 4.338 4.460 0.006 0.000 0.276 379 C C 2.544 177.623 174.990 0.148 0.000 1.248 379 C CA 0.703 59.850 59.018 0.215 0.000 1.742 379 C CB -0.749 27.116 27.740 0.209 0.000 2.017 379 C HN 0.627 nan 8.230 nan 0.000 0.481 380 N N 0.551 119.282 118.700 0.052 0.000 2.188 380 N HA -0.061 4.682 4.740 0.006 0.000 0.184 380 N C 1.466 177.082 175.510 0.177 0.000 1.018 380 N CA 1.257 54.343 53.050 0.060 0.000 0.858 380 N CB -0.431 38.048 38.487 -0.014 0.000 0.989 380 N HN 0.373 nan 8.380 nan 0.000 0.426 381 F N 1.676 121.719 119.950 0.155 0.000 2.126 381 F HA -0.064 4.467 4.527 0.006 0.000 0.299 381 F C 2.514 178.387 175.800 0.121 0.000 1.096 381 F CA 0.407 58.485 58.000 0.131 0.000 1.255 381 F CB -1.307 37.759 39.000 0.110 0.000 0.997 381 F HN -0.002 nan 8.300 nan 0.000 0.479 382 A N -0.211 122.784 122.820 0.293 0.000 1.902 382 A HA -0.233 4.091 4.320 0.006 0.000 0.217 382 A C 2.235 179.939 177.584 0.200 0.000 1.181 382 A CA 1.974 54.129 52.037 0.198 0.000 0.623 382 A CB -0.681 18.409 19.000 0.149 0.000 0.818 382 A HN 0.220 nan 8.150 nan 0.000 0.443 383 K N 0.196 120.700 120.400 0.174 0.000 2.063 383 K HA -0.205 4.119 4.320 0.006 0.000 0.208 383 K C 2.206 178.865 176.600 0.099 0.000 1.048 383 K CA 2.134 58.495 56.287 0.124 0.000 0.928 383 K CB -0.485 32.082 32.500 0.112 0.000 0.713 383 K HN 0.633 nan 8.250 nan 0.000 0.442 384 Q N -1.000 118.888 119.800 0.147 0.000 2.061 384 Q HA -0.198 4.145 4.340 0.006 0.000 0.204 384 Q C 2.055 178.085 176.000 0.051 0.000 0.984 384 Q CA 1.920 57.788 55.803 0.110 0.000 0.846 384 Q CB -0.352 28.500 28.738 0.189 0.000 0.902 384 Q HN 0.413 nan 8.270 nan 0.000 0.421 385 F N 0.418 120.342 119.950 -0.043 0.000 2.134 385 F HA -0.038 4.493 4.527 0.006 0.000 0.299 385 F C 1.952 177.577 175.800 -0.292 0.000 1.097 385 F CA 1.832 59.745 58.000 -0.145 0.000 1.264 385 F CB -0.585 38.359 39.000 -0.093 0.000 1.001 385 F HN 0.178 nan 8.300 nan 0.000 0.479 386 G N -0.246 108.548 108.800 -0.010 0.000 2.422 386 G HA2 -0.274 3.689 3.960 0.006 0.000 0.218 386 G HA3 -0.274 3.689 3.960 0.006 0.000 0.218 386 G C 1.301 176.011 174.900 -0.317 0.000 1.146 386 G CA 1.107 46.116 45.100 -0.152 0.000 0.769 386 G HN 0.326 nan 8.290 nan 0.000 0.547 387 D N 0.480 120.735 120.400 -0.242 0.000 2.144 387 D HA -0.052 4.591 4.640 0.006 0.000 0.199 387 D C 2.640 178.684 176.300 -0.426 0.000 0.984 387 D CA 0.400 54.249 54.000 -0.253 0.000 0.834 387 D CB -0.267 40.448 40.800 -0.141 0.000 0.955 387 D HN 0.298 nan 8.370 nan 0.000 0.465 388 L N 0.258 121.119 121.223 -0.604 0.000 2.046 388 L HA -0.183 4.160 4.340 0.006 0.000 0.208 388 L C 2.775 178.716 176.870 -1.549 0.000 1.077 388 L CA 0.895 55.168 54.840 -0.944 0.000 0.747 388 L CB -0.396 41.068 42.059 -0.992 0.000 0.896 388 L HN 0.199 nan 8.230 nan 0.000 0.432 389 C N -0.186 118.030 119.300 -1.806 0.000 2.436 389 C HA -0.123 4.340 4.460 0.006 0.000 0.277 389 C C 2.928 177.413 174.990 -0.842 0.000 1.241 389 C CA 1.078 58.901 59.018 -1.992 0.000 1.721 389 C CB -0.593 26.273 27.740 -1.458 0.000 2.043 389 C HN 0.507 nan 8.230 nan 0.000 0.472 390 V N 1.299 120.908 119.914 -0.509 0.000 2.759 390 V HA 0.135 4.259 4.120 0.006 0.000 0.256 390 V C 2.456 178.449 176.094 -0.169 0.000 1.080 390 V CA 2.100 64.270 62.300 -0.217 0.000 1.101 390 V CB -1.462 30.283 31.823 -0.129 0.000 0.698 390 V HN 0.577 nan 8.190 nan 0.000 0.477 391 A N 0.179 122.845 122.820 -0.257 0.000 2.070 391 A HA -0.120 4.204 4.320 0.006 0.000 0.220 391 A C 1.434 178.977 177.584 -0.070 0.000 1.159 391 A CA 1.391 53.333 52.037 -0.158 0.000 0.656 391 A CB -0.578 18.306 19.000 -0.194 0.000 0.800 391 A HN 0.639 nan 8.150 nan 0.000 0.453 392 D N 0.073 120.441 120.400 -0.053 0.000 2.380 392 D HA 0.205 4.849 4.640 0.006 0.000 0.230 392 D C 1.325 177.754 176.300 0.214 0.000 1.154 392 D CA 0.610 54.712 54.000 0.170 0.000 0.859 392 D CB 0.997 42.056 40.800 0.432 0.000 1.045 392 D HN 0.261 nan 8.370 nan 0.000 0.495 393 S N 3.778 119.558 115.700 0.134 0.000 2.500 393 S HA -0.140 4.333 4.470 0.006 0.000 0.239 393 S C 1.541 176.195 174.600 0.090 0.000 0.989 393 S CA 0.494 58.751 58.200 0.094 0.000 0.951 393 S CB -0.043 63.189 63.200 0.054 0.000 0.759 393 S HN 0.485 nan 8.310 nan 0.000 0.523 394 R N -0.546 120.022 120.500 0.113 0.000 2.189 394 R HA 0.246 4.590 4.340 0.006 0.000 0.218 394 R C -0.362 175.811 176.300 -0.212 0.000 1.074 394 R CA 0.543 56.596 56.100 -0.077 0.000 0.991 394 R CB -0.050 30.125 30.300 -0.208 0.000 0.883 394 R HN 0.431 nan 8.270 nan 0.000 0.457 395 F N 0.444 120.472 119.950 0.131 0.000 2.541 395 F HA 0.279 4.809 4.527 0.006 0.000 0.331 395 F C 0.158 176.022 175.800 0.107 0.000 1.057 395 F CA -1.052 57.050 58.000 0.171 0.000 0.975 395 F CB 1.419 40.574 39.000 0.259 0.000 1.246 395 F HN -0.092 nan 8.300 nan 0.000 0.484 396 E N 0.678 121.089 120.200 0.352 0.000 2.356 396 E HA 0.514 4.868 4.350 0.006 0.000 0.275 396 E C -1.728 175.012 176.600 0.232 0.000 0.904 396 E CA -0.962 55.563 56.400 0.209 0.000 0.757 396 E CB 1.959 31.742 29.700 0.137 0.000 1.232 396 E HN 0.453 nan 8.360 nan 0.000 0.442 397 L N 1.390 122.698 121.223 0.143 0.000 2.456 397 L HA 0.242 4.585 4.340 0.006 0.000 0.272 397 L C 1.020 177.927 176.870 0.062 0.000 1.189 397 L CA 0.108 55.023 54.840 0.124 0.000 0.846 397 L CB 0.629 42.729 42.059 0.069 0.000 1.111 397 L HN 0.927 nan 8.230 nan 0.000 0.475 398 A N 2.405 125.208 122.820 -0.027 0.000 2.267 398 A HA 0.614 4.937 4.320 0.006 0.000 0.213 398 A C 0.663 178.118 177.584 -0.215 0.000 1.192 398 A CA 0.752 52.674 52.037 -0.192 0.000 0.851 398 A CB 0.106 18.806 19.000 -0.500 0.000 0.881 398 A HN 0.777 nan 8.150 nan 0.000 0.494 399 A N -0.006 122.741 122.820 -0.121 0.000 2.612 399 A HA 0.547 4.870 4.320 0.006 0.000 0.293 399 A C -0.661 176.941 177.584 0.029 0.000 1.075 399 A CA -0.489 51.541 52.037 -0.011 0.000 0.680 399 A CB 0.314 19.321 19.000 0.012 0.000 1.279 399 A HN 0.401 nan 8.150 nan 0.000 0.411 400 E N 1.120 121.354 120.200 0.057 0.000 2.415 400 E HA 0.358 4.711 4.350 0.006 0.000 0.262 400 E C -0.671 175.994 176.600 0.108 0.000 1.038 400 E CA -0.212 56.233 56.400 0.077 0.000 0.921 400 E CB 0.436 30.188 29.700 0.088 0.000 0.950 400 E HN 0.445 nan 8.360 nan 0.000 0.438 401 I N 2.794 123.427 120.570 0.106 0.000 2.533 401 I HA 0.040 4.213 4.170 0.006 0.000 0.284 401 I C 0.149 176.363 176.117 0.161 0.000 1.109 401 I CA 0.122 61.498 61.300 0.127 0.000 1.412 401 I CB 0.069 38.137 38.000 0.113 0.000 1.396 401 I HN 0.469 nan 8.210 nan 0.000 0.543 402 N N 7.996 126.812 118.700 0.193 0.000 2.260 402 N HA 0.469 5.212 4.740 0.006 0.000 0.293 402 N C -0.018 175.628 175.510 0.227 0.000 1.058 402 N CA -0.449 52.751 53.050 0.250 0.000 0.824 402 N CB 2.051 40.774 38.487 0.393 0.000 1.551 402 N HN 0.477 nan 8.380 nan 0.000 0.475 403 M N 0.003 119.706 119.600 0.172 0.000 7.319 403 M HA -0.214 4.269 4.480 0.006 0.000 0.311 403 M C 1.166 177.557 176.300 0.150 0.000 0.480 403 M CA 1.810 57.203 55.300 0.154 0.000 1.311 403 M CB -1.884 30.799 32.600 0.138 0.000 0.421 403 M HN 0.688 nan 8.290 nan 0.000 0.799 404 G N 1.055 109.873 108.800 0.030 0.000 3.448 404 G HA2 0.435 4.399 3.960 0.006 0.000 0.261 404 G HA3 0.435 4.399 3.960 0.006 0.000 0.261 404 G C -0.377 174.544 174.900 0.036 0.000 1.173 404 G CA 0.103 45.222 45.100 0.031 0.000 0.835 404 G HN 0.400 nan 8.290 nan 0.000 0.534 405 L N 0.688 121.965 121.223 0.089 0.000 2.362 405 L HA 0.720 5.063 4.340 0.006 0.000 0.275 405 L C -1.046 175.877 176.870 0.088 0.000 0.998 405 L CA -0.961 53.915 54.840 0.060 0.000 0.820 405 L CB 2.411 44.534 42.059 0.105 0.000 1.270 405 L HN -0.153 nan 8.230 nan 0.000 0.415 406 V N 4.259 124.216 119.914 0.073 0.000 2.487 406 V HA 0.433 4.557 4.120 0.006 0.000 0.298 406 V C -0.625 175.630 176.094 0.268 0.000 1.028 406 V CA -0.530 61.879 62.300 0.182 0.000 0.860 406 V CB 1.552 33.540 31.823 0.275 0.000 0.991 406 V HN 0.880 nan 8.190 nan 0.000 0.427 407 C N 6.764 126.189 119.300 0.207 0.000 2.281 407 C HA 0.864 5.327 4.460 0.006 0.000 0.325 407 C C -0.218 174.893 174.990 0.201 0.000 1.282 407 C CA -0.786 58.306 59.018 0.123 0.000 1.640 407 C CB -0.640 26.927 27.740 -0.290 0.000 2.288 407 C HN 0.830 nan 8.230 nan 0.000 0.507 408 F N 2.099 122.140 119.950 0.151 0.000 2.686 408 F HA 0.910 5.440 4.527 0.005 0.000 0.311 408 F C -0.770 175.216 175.800 0.310 0.000 1.128 408 F CA -1.242 56.877 58.000 0.199 0.000 0.946 408 F CB 1.317 40.455 39.000 0.231 0.000 1.336 408 F HN 0.645 nan 8.300 nan 0.000 0.457 409 R N 1.554 122.309 120.500 0.425 0.000 2.692 409 R HA 0.588 4.932 4.340 0.006 0.000 0.269 409 R C -2.092 174.482 176.300 0.457 0.000 1.030 409 R CA -1.123 55.179 56.100 0.338 0.000 0.882 409 R CB 1.519 31.956 30.300 0.229 0.000 1.250 409 R HN 0.887 nan 8.270 nan 0.000 0.465 410 L N 2.434 123.789 121.223 0.220 0.000 2.490 410 L HA 0.148 4.492 4.340 0.006 0.000 0.274 410 L C 0.404 177.258 176.870 -0.025 0.000 1.201 410 L CA 0.070 54.814 54.840 -0.159 0.000 0.869 410 L CB 0.351 42.271 42.059 -0.231 0.000 1.123 410 L HN 0.540 nan 8.230 nan 0.000 0.484 411 K N 2.448 122.816 120.400 -0.054 0.000 2.527 411 K HA 0.287 4.610 4.320 0.006 0.000 0.278 411 K C 0.687 177.276 176.600 -0.018 0.000 0.981 411 K CA 0.793 57.077 56.287 -0.006 0.000 1.009 411 K CB 0.313 32.807 32.500 -0.010 0.000 0.895 411 K HN 0.855 nan 8.250 nan 0.000 0.493 412 G N 1.070 109.875 108.800 0.008 0.000 2.464 412 G HA2 -0.247 3.716 3.960 0.006 0.000 0.216 412 G HA3 -0.247 3.716 3.960 0.006 0.000 0.216 412 G C -0.427 174.482 174.900 0.015 0.000 1.186 412 G CA -0.278 44.824 45.100 0.003 0.000 1.010 412 G HN 0.808 nan 8.290 nan 0.000 0.585 413 S N 0.669 116.368 115.700 -0.002 0.000 2.593 413 S HA 0.387 4.861 4.470 0.006 0.000 0.269 413 S C 1.333 175.930 174.600 -0.005 0.000 1.334 413 S CA 0.598 58.794 58.200 -0.005 0.000 1.015 413 S CB 1.325 64.509 63.200 -0.026 0.000 0.912 413 S HN 0.708 nan 8.310 nan 0.000 0.541 414 N N 2.094 120.786 118.700 -0.013 0.000 2.166 414 N HA -0.120 4.623 4.740 0.006 0.000 0.186 414 N C 1.784 177.169 175.510 -0.208 0.000 1.019 414 N CA 1.558 54.570 53.050 -0.064 0.000 0.856 414 N CB -0.465 37.987 38.487 -0.058 0.000 0.993 414 N HN 0.839 nan 8.380 nan 0.000 0.426 415 E N 1.633 121.740 120.200 -0.156 0.000 2.110 415 E HA -0.207 4.147 4.350 0.006 0.000 0.193 415 E C 1.822 178.335 176.600 -0.146 0.000 0.988 415 E CA 0.807 57.102 56.400 -0.176 0.000 0.804 415 E CB -0.555 29.075 29.700 -0.116 0.000 0.745 415 E HN 0.607 nan 8.360 nan 0.000 0.458 416 R N 1.051 121.495 120.500 -0.093 0.000 2.120 416 R HA -0.012 4.332 4.340 0.006 0.000 0.234 416 R C 1.799 178.069 176.300 -0.050 0.000 1.123 416 R CA 1.335 57.396 56.100 -0.065 0.000 0.975 416 R CB -0.425 29.845 30.300 -0.050 0.000 0.866 416 R HN 0.064 nan 8.270 nan 0.000 0.446 417 N N 1.148 119.819 118.700 -0.047 0.000 2.207 417 N HA -0.106 4.637 4.740 0.006 0.000 0.182 417 N C 1.477 176.988 175.510 0.001 0.000 1.020 417 N CA 1.331 54.409 53.050 0.046 0.000 0.858 417 N CB -0.044 38.563 38.487 0.200 0.000 0.991 417 N HN 0.461 nan 8.380 nan 0.000 0.427 418 E N 1.157 121.152 120.200 -0.343 0.000 2.085 418 E HA -0.148 4.205 4.350 0.006 0.000 0.194 418 E C 1.975 178.502 176.600 -0.121 0.000 0.994 418 E CA 1.196 57.365 56.400 -0.384 0.000 0.801 418 E CB -0.071 29.293 29.700 -0.559 0.000 0.743 418 E HN 0.328 nan 8.360 nan 0.000 0.453 419 A N 1.120 123.879 122.820 -0.102 0.000 1.902 419 A HA -0.173 4.150 4.320 0.006 0.000 0.217 419 A C 2.176 179.750 177.584 -0.018 0.000 1.181 419 A CA 1.123 53.127 52.037 -0.054 0.000 0.623 419 A CB -0.555 18.414 19.000 -0.052 0.000 0.818 419 A HN 0.229 nan 8.150 nan 0.000 0.443 420 L N -0.740 120.487 121.223 0.007 0.000 2.046 420 L HA -0.114 4.230 4.340 0.006 0.000 0.208 420 L C 2.286 179.178 176.870 0.038 0.000 1.077 420 L CA 2.087 56.953 54.840 0.042 0.000 0.747 420 L CB -0.560 41.559 42.059 0.099 0.000 0.896 420 L HN 0.387 nan 8.230 nan 0.000 0.432 421 L N -0.447 120.802 121.223 0.043 0.000 2.017 421 L HA -0.213 4.130 4.340 0.006 0.000 0.208 421 L C 2.506 179.360 176.870 -0.025 0.000 1.073 421 L CA 1.843 56.688 54.840 0.009 0.000 0.745 421 L CB -0.694 41.392 42.059 0.045 0.000 0.894 421 L HN 0.222 nan 8.230 nan 0.000 0.432 422 K N -0.725 119.667 120.400 -0.013 0.000 2.044 422 K HA -0.214 4.109 4.320 0.006 0.000 0.210 422 K C 2.237 178.824 176.600 -0.023 0.000 1.049 422 K CA 2.021 58.295 56.287 -0.021 0.000 0.927 422 K CB -0.132 32.355 32.500 -0.021 0.000 0.713 422 K HN 0.357 nan 8.250 nan 0.000 0.443 423 R N 0.346 120.836 120.500 -0.016 0.000 2.066 423 R HA -0.078 4.266 4.340 0.006 0.000 0.232 423 R C 2.368 178.657 176.300 -0.018 0.000 1.131 423 R CA 1.385 57.476 56.100 -0.014 0.000 0.955 423 R CB -0.385 29.911 30.300 -0.006 0.000 0.851 423 R HN 0.174 nan 8.270 nan 0.000 0.432 424 I N 1.362 121.922 120.570 -0.017 0.000 2.127 424 I HA -0.316 3.858 4.170 0.006 0.000 0.241 424 I C 1.744 177.834 176.117 -0.045 0.000 1.075 424 I CA 1.270 62.556 61.300 -0.023 0.000 1.334 424 I CB -0.337 37.651 38.000 -0.019 0.000 1.040 424 I HN 0.174 nan 8.210 nan 0.000 0.405 425 N N 0.922 119.578 118.700 -0.073 0.000 2.244 425 N HA -0.092 4.652 4.740 0.006 0.000 0.183 425 N C 1.857 177.347 175.510 -0.032 0.000 1.016 425 N CA 1.417 54.419 53.050 -0.080 0.000 0.866 425 N CB -0.627 37.783 38.487 -0.128 0.000 0.980 425 N HN 0.421 nan 8.380 nan 0.000 0.430 426 G N 0.561 109.342 108.800 -0.032 0.000 2.443 426 G HA2 -0.204 3.760 3.960 0.006 0.000 0.219 426 G HA3 -0.204 3.760 3.960 0.006 0.000 0.219 426 G C 1.687 176.553 174.900 -0.056 0.000 1.131 426 G CA 0.214 45.296 45.100 -0.031 0.000 0.775 426 G HN 0.286 nan 8.290 nan 0.000 0.547 427 R N -0.330 120.128 120.500 -0.070 0.000 2.189 427 R HA 0.146 4.490 4.340 0.006 0.000 0.218 427 R C 1.925 178.040 176.300 -0.310 0.000 1.074 427 R CA 0.547 56.567 56.100 -0.133 0.000 0.991 427 R CB -0.069 30.204 30.300 -0.045 0.000 0.883 427 R HN 0.365 nan 8.270 nan 0.000 0.457 428 G N 0.485 109.174 108.800 -0.185 0.000 2.160 428 G HA2 -0.279 3.684 3.960 0.006 0.000 0.251 428 G HA3 -0.279 3.684 3.960 0.006 0.000 0.251 428 G C 0.361 175.159 174.900 -0.170 0.000 1.008 428 G CA 0.598 45.606 45.100 -0.153 0.000 0.724 428 G HN 0.424 nan 8.290 nan 0.000 0.514 429 H N -0.665 118.450 119.070 0.075 0.000 2.476 429 H HA 0.324 4.884 4.556 0.007 0.000 0.292 429 H C 1.766 177.212 175.328 0.198 0.000 1.019 429 H CA 1.353 57.489 56.048 0.147 0.000 1.330 429 H CB 0.535 30.366 29.762 0.115 0.000 1.451 429 H HN 0.778 nan 8.280 nan 0.000 0.535 430 I N -2.193 118.515 120.570 0.229 0.000 3.264 430 I HA 0.498 4.672 4.170 0.006 0.000 0.315 430 I C -0.858 175.294 176.117 0.059 0.000 1.154 430 I CA -1.267 60.137 61.300 0.174 0.000 0.962 430 I CB 3.254 41.385 38.000 0.219 0.000 1.265 430 I HN -0.145 nan 8.210 nan 0.000 0.463 431 H N 1.821 120.787 119.070 -0.172 0.000 2.589 431 H HA 0.786 5.345 4.556 0.006 0.000 0.351 431 H C -1.792 173.364 175.328 -0.286 0.000 1.074 431 H CA -0.436 55.376 56.048 -0.393 0.000 1.203 431 H CB 1.622 30.737 29.762 -1.078 0.000 1.558 431 H HN 0.644 nan 8.280 nan 0.000 0.522 432 L N 4.438 125.285 121.223 -0.627 0.000 2.283 432 L HA 0.678 5.022 4.340 0.006 0.000 0.259 432 L C -0.669 175.843 176.870 -0.597 0.000 1.027 432 L CA -1.512 53.078 54.840 -0.416 0.000 0.828 432 L CB 2.203 44.141 42.059 -0.201 0.000 1.380 432 L HN 0.531 nan 8.230 nan 0.000 0.425 433 V N -1.535 118.112 119.914 -0.445 0.000 2.823 433 V HA 0.734 4.857 4.120 0.006 0.000 0.312 433 V C -2.772 173.042 176.094 -0.467 0.000 1.072 433 V CA -1.938 60.068 62.300 -0.490 0.000 0.937 433 V CB 1.782 33.075 31.823 -0.883 0.000 1.013 433 V HN 0.549 nan 8.190 nan 0.000 0.430 434 P HA 0.803 nan 4.420 nan 0.000 0.283 434 P C -0.721 176.251 177.300 -0.546 0.000 1.271 434 P CA -0.368 62.403 63.100 -0.549 0.000 0.841 434 P CB 2.225 33.640 31.700 -0.475 0.000 1.122 435 A N 0.890 123.132 122.820 -0.964 0.000 2.564 435 A HA 0.788 5.112 4.320 0.006 0.000 0.288 435 A C -1.239 175.616 177.584 -1.216 0.000 1.164 435 A CA -0.619 50.883 52.037 -0.890 0.000 0.712 435 A CB 1.597 20.176 19.000 -0.702 0.000 1.303 435 A HN 0.514 nan 8.150 nan 0.000 0.418 436 K N 0.370 120.367 120.400 -0.673 0.000 2.535 436 K HA 0.670 4.993 4.320 0.006 0.000 0.251 436 K C -2.150 174.408 176.600 -0.070 0.000 0.942 436 K CA -0.347 55.733 56.287 -0.345 0.000 0.798 436 K CB 1.479 33.905 32.500 -0.122 0.000 1.267 436 K HN 0.605 nan 8.250 nan 0.000 0.434 437 I N 4.324 124.977 120.570 0.139 0.000 2.447 437 I HA 0.239 4.412 4.170 0.006 0.000 0.287 437 I C -0.423 175.777 176.117 0.139 0.000 1.023 437 I CA -0.837 60.543 61.300 0.133 0.000 1.083 437 I CB 1.817 39.890 38.000 0.121 0.000 1.245 437 I HN 0.646 nan 8.210 nan 0.000 0.434 438 K N 4.834 125.291 120.400 0.095 0.000 4.430 438 K HA -0.273 4.051 4.320 0.006 0.000 0.283 438 K C 0.112 176.772 176.600 0.100 0.000 0.845 438 K CA 0.837 57.179 56.287 0.091 0.000 0.819 438 K CB -0.795 31.765 32.500 0.100 0.000 1.735 438 K HN 0.864 nan 8.250 nan 0.000 0.429 439 D N -1.497 118.956 120.400 0.089 0.000 2.978 439 D HA -0.173 4.471 4.640 0.006 0.000 0.205 439 D C -0.610 175.764 176.300 0.124 0.000 1.093 439 D CA 1.593 55.647 54.000 0.090 0.000 1.006 439 D CB -0.311 40.531 40.800 0.069 0.000 1.116 439 D HN 0.222 nan 8.370 nan 0.000 0.419 440 V N 1.984 122.000 119.914 0.169 0.000 2.318 440 V HA 0.308 4.432 4.120 0.006 0.000 0.271 440 V C 0.072 176.341 176.094 0.292 0.000 1.030 440 V CA -0.752 61.688 62.300 0.234 0.000 0.844 440 V CB 0.774 32.752 31.823 0.258 0.000 1.015 440 V HN 0.188 nan 8.190 nan 0.000 0.460 441 Y N 7.564 127.916 120.300 0.088 0.000 2.304 441 Y HA 0.686 5.239 4.550 0.005 0.000 0.328 441 Y C -0.395 175.537 175.900 0.053 0.000 1.123 441 Y CA -0.637 57.437 58.100 -0.045 0.000 1.218 441 Y CB 0.896 39.316 38.460 -0.067 0.000 1.207 441 Y HN 0.618 nan 8.280 nan 0.000 0.495 442 F N 3.456 123.154 119.950 -0.421 0.000 2.715 442 F HA 0.720 5.250 4.527 0.006 0.000 0.318 442 F C -2.423 173.041 175.800 -0.561 0.000 1.141 442 F CA -1.620 56.188 58.000 -0.320 0.000 0.950 442 F CB 0.630 39.528 39.000 -0.170 0.000 1.374 442 F HN 0.239 nan 8.300 nan 0.000 0.477 443 L N 1.773 122.800 121.223 -0.327 0.000 2.344 443 L HA 0.673 5.017 4.340 0.006 0.000 0.272 443 L C -0.342 176.329 176.870 -0.332 0.000 1.035 443 L CA -0.525 53.999 54.840 -0.526 0.000 0.807 443 L CB 1.743 43.311 42.059 -0.818 0.000 1.237 443 L HN 0.629 nan 8.230 nan 0.000 0.442 444 R N 2.301 122.659 120.500 -0.236 0.000 2.534 444 R HA 0.609 4.952 4.340 0.006 0.000 0.301 444 R C -0.962 175.284 176.300 -0.090 0.000 0.961 444 R CA -0.730 55.319 56.100 -0.084 0.000 0.871 444 R CB 1.863 32.045 30.300 -0.197 0.000 1.170 444 R HN 0.394 nan 8.270 nan 0.000 0.446 445 M N 3.148 122.723 119.600 -0.043 0.000 2.043 445 M HA 0.447 4.931 4.480 0.006 0.000 0.322 445 M C -1.404 174.709 176.300 -0.312 0.000 0.962 445 M CA -0.550 54.523 55.300 -0.378 0.000 0.927 445 M CB 1.244 33.314 32.600 -0.883 0.000 1.466 445 M HN 0.743 nan 8.290 nan 0.000 0.412 446 A N 6.074 128.772 122.820 -0.203 0.000 2.305 446 A HA 0.705 5.029 4.320 0.006 0.000 0.322 446 A C -0.294 177.308 177.584 0.031 0.000 1.187 446 A CA -0.737 51.238 52.037 -0.104 0.000 0.825 446 A CB 0.664 19.585 19.000 -0.131 0.000 1.164 446 A HN 0.739 nan 8.150 nan 0.000 0.498 447 I N 2.371 122.937 120.570 -0.006 0.000 2.436 447 I HA 0.089 4.263 4.170 0.006 0.000 0.289 447 I C 0.503 176.642 176.117 0.038 0.000 1.083 447 I CA 0.135 61.438 61.300 0.004 0.000 1.372 447 I CB -0.020 37.881 38.000 -0.164 0.000 1.408 447 I HN 0.738 nan 8.210 nan 0.000 0.516 448 C N 3.208 122.591 119.300 0.138 0.000 2.370 448 C HA 0.081 4.544 4.460 0.006 0.000 0.348 448 C C 1.611 176.788 174.990 0.311 0.000 1.477 448 C CA 0.019 59.175 59.018 0.230 0.000 2.302 448 C CB 0.041 27.934 27.740 0.254 0.000 2.220 448 C HN 0.798 nan 8.230 nan 0.000 0.625 449 S N 1.909 117.773 115.700 0.273 0.000 2.533 449 S HA 0.077 4.550 4.470 0.006 0.000 0.282 449 S C 1.374 176.175 174.600 0.334 0.000 1.304 449 S CA -0.322 58.074 58.200 0.328 0.000 1.063 449 S CB 0.334 63.728 63.200 0.324 0.000 0.881 449 S HN 0.589 nan 8.310 nan 0.000 0.493 450 R N 3.212 123.824 120.500 0.188 0.000 2.285 450 R HA -0.022 4.322 4.340 0.006 0.000 0.213 450 R C 0.448 176.720 176.300 -0.048 0.000 1.068 450 R CA 1.378 57.546 56.100 0.113 0.000 1.004 450 R CB -0.460 29.732 30.300 -0.180 0.000 0.873 450 R HN 0.617 nan 8.270 nan 0.000 0.467 451 F N 1.583 121.686 119.950 0.256 0.000 2.797 451 F HA 0.187 4.718 4.527 0.006 0.000 0.302 451 F C 0.523 176.422 175.800 0.165 0.000 1.130 451 F CA -0.087 58.019 58.000 0.177 0.000 1.387 451 F CB -0.050 39.004 39.000 0.090 0.000 1.107 451 F HN -0.177 nan 8.300 nan 0.000 0.577 452 T N 1.801 116.548 114.554 0.321 0.000 2.940 452 T HA 0.236 4.589 4.350 0.006 0.000 0.309 452 T C 0.136 174.876 174.700 0.066 0.000 1.056 452 T CA 0.076 62.264 62.100 0.146 0.000 1.137 452 T CB 0.621 69.540 68.868 0.085 0.000 0.976 452 T HN 0.214 nan 8.240 nan 0.000 0.547 453 Q N 0.630 120.304 119.800 -0.210 0.000 2.496 453 Q HA 0.429 4.773 4.340 0.006 0.000 0.286 453 Q C 1.334 176.941 176.000 -0.655 0.000 1.103 453 Q CA -0.850 54.793 55.803 -0.267 0.000 0.813 453 Q CB 1.462 30.189 28.738 -0.019 0.000 1.444 453 Q HN 0.693 nan 8.270 nan 0.000 0.443 454 S N -0.111 115.344 115.700 -0.408 0.000 2.399 454 S HA -0.177 4.297 4.470 0.006 0.000 0.231 454 S C 1.193 175.723 174.600 -0.116 0.000 1.022 454 S CA 1.233 59.272 58.200 -0.269 0.000 0.983 454 S CB -0.066 63.218 63.200 0.140 0.000 0.803 454 S HN 0.530 nan 8.310 nan 0.000 0.480 455 E N 1.756 121.921 120.200 -0.058 0.000 2.268 455 E HA -0.065 4.288 4.350 0.006 0.000 0.195 455 E C 1.421 178.045 176.600 0.040 0.000 0.995 455 E CA 0.755 57.162 56.400 0.012 0.000 0.836 455 E CB -0.506 29.204 29.700 0.017 0.000 0.763 455 E HN 0.638 nan 8.360 nan 0.000 0.491 456 D N 0.005 120.389 120.400 -0.027 0.000 2.178 456 D HA -0.122 4.522 4.640 0.006 0.000 0.202 456 D C 1.782 178.177 176.300 0.158 0.000 0.974 456 D CA 0.684 54.716 54.000 0.054 0.000 0.841 456 D CB 0.013 40.800 40.800 -0.022 0.000 0.953 456 D HN 0.162 nan 8.370 nan 0.000 0.478 457 M N 0.787 120.440 119.600 0.089 0.000 2.132 457 M HA -0.089 4.395 4.480 0.006 0.000 0.263 457 M C 1.944 178.419 176.300 0.293 0.000 1.065 457 M CA 1.107 56.549 55.300 0.237 0.000 1.122 457 M CB -0.827 31.889 32.600 0.194 0.000 1.365 457 M HN -0.011 nan 8.290 nan 0.000 0.411 458 E N -0.615 119.699 120.200 0.191 0.000 2.058 458 E HA -0.224 4.129 4.350 0.006 0.000 0.194 458 E C 2.013 178.728 176.600 0.191 0.000 0.997 458 E CA 1.414 57.918 56.400 0.173 0.000 0.801 458 E CB -0.748 29.026 29.700 0.123 0.000 0.746 458 E HN 0.616 nan 8.360 nan 0.000 0.450 459 Y N 1.874 122.222 120.300 0.081 0.000 2.114 459 Y HA -0.213 4.340 4.550 0.005 0.000 0.284 459 Y C 2.656 178.600 175.900 0.074 0.000 1.143 459 Y CA 1.949 60.078 58.100 0.048 0.000 1.135 459 Y CB -0.147 38.332 38.460 0.033 0.000 0.980 459 Y HN -0.089 nan 8.280 nan 0.000 0.499 460 S N 0.546 116.399 115.700 0.254 0.000 2.370 460 S HA -0.246 4.228 4.470 0.006 0.000 0.226 460 S C 1.722 176.410 174.600 0.147 0.000 1.033 460 S CA 1.332 59.662 58.200 0.217 0.000 1.011 460 S CB -0.885 62.522 63.200 0.345 0.000 0.852 460 S HN 0.770 nan 8.310 nan 0.000 0.457 461 W N 2.437 123.782 121.300 0.076 0.000 2.355 461 W HA -0.107 4.557 4.660 0.007 0.000 0.309 461 W C 1.690 178.069 176.519 -0.234 0.000 1.206 461 W CA 1.211 58.406 57.345 -0.251 0.000 1.284 461 W CB -0.251 28.916 29.460 -0.488 0.000 1.145 461 W HN 0.271 nan 8.180 nan 0.000 0.502 462 K N 0.047 120.232 120.400 -0.358 0.000 2.147 462 K HA -0.250 4.073 4.320 0.006 0.000 0.205 462 K C 1.779 178.090 176.600 -0.482 0.000 1.049 462 K CA 1.872 57.920 56.287 -0.398 0.000 0.936 462 K CB -0.286 32.096 32.500 -0.197 0.000 0.722 462 K HN 0.025 nan 8.250 nan 0.000 0.446 463 E N 1.074 120.982 120.200 -0.488 0.000 2.047 463 E HA -0.122 4.231 4.350 0.006 0.000 0.191 463 E C 1.806 178.198 176.600 -0.347 0.000 0.987 463 E CA 1.025 57.184 56.400 -0.401 0.000 0.799 463 E CB -0.138 29.323 29.700 -0.399 0.000 0.752 463 E HN -0.031 nan 8.360 nan 0.000 0.449 464 V N 0.427 120.063 119.914 -0.463 0.000 2.287 464 V HA -0.273 3.850 4.120 0.006 0.000 0.248 464 V C 2.506 178.279 176.094 -0.534 0.000 1.053 464 V CA 2.062 64.072 62.300 -0.484 0.000 1.027 464 V CB -0.907 30.457 31.823 -0.764 0.000 0.646 464 V HN 0.362 nan 8.190 nan 0.000 0.447 465 S N -0.639 114.532 115.700 -0.882 0.000 2.383 465 S HA -0.120 4.353 4.470 0.006 0.000 0.227 465 S C 2.103 176.579 174.600 -0.207 0.000 1.026 465 S CA 1.423 59.310 58.200 -0.521 0.000 0.981 465 S CB -0.278 62.570 63.200 -0.587 0.000 0.818 465 S HN 0.614 nan 8.310 nan 0.000 0.472 466 A N 1.276 123.951 122.820 -0.240 0.000 1.898 466 A HA 0.241 4.565 4.320 0.006 0.000 0.216 466 A C 2.432 179.968 177.584 -0.079 0.000 1.181 466 A CA 1.710 53.666 52.037 -0.134 0.000 0.620 466 A CB -1.306 17.604 19.000 -0.151 0.000 0.819 466 A HN 0.698 nan 8.150 nan 0.000 0.442 467 A N -0.012 122.758 122.820 -0.084 0.000 1.908 467 A HA 0.114 4.437 4.320 0.006 0.000 0.218 467 A C 2.497 180.082 177.584 0.002 0.000 1.181 467 A CA 2.214 54.233 52.037 -0.030 0.000 0.627 467 A CB -1.002 17.985 19.000 -0.022 0.000 0.818 467 A HN 1.054 nan 8.150 nan 0.000 0.445 468 A N -0.124 122.715 122.820 0.032 0.000 1.930 468 A HA -0.146 4.178 4.320 0.006 0.000 0.217 468 A C 1.751 179.349 177.584 0.023 0.000 1.175 468 A CA 1.804 53.879 52.037 0.064 0.000 0.627 468 A CB -0.579 18.530 19.000 0.183 0.000 0.815 468 A HN 0.455 nan 8.150 nan 0.000 0.443 469 D N -0.041 120.368 120.400 0.015 0.000 2.116 469 D HA -0.162 4.481 4.640 0.006 0.000 0.193 469 D C 1.902 178.200 176.300 -0.003 0.000 0.998 469 D CA 1.494 55.497 54.000 0.004 0.000 0.836 469 D CB -0.398 40.399 40.800 -0.006 0.000 0.951 469 D HN 0.607 nan 8.370 nan 0.000 0.449 470 E N -0.188 120.008 120.200 -0.007 0.000 2.077 470 E HA -0.129 4.225 4.350 0.006 0.000 0.193 470 E C 2.260 178.856 176.600 -0.007 0.000 0.989 470 E CA 0.574 56.970 56.400 -0.007 0.000 0.800 470 E CB -0.077 29.619 29.700 -0.006 0.000 0.746 470 E HN 0.314 nan 8.360 nan 0.000 0.452 471 M N 0.396 119.992 119.600 -0.006 0.000 2.080 471 M HA -0.212 4.272 4.480 0.006 0.000 0.260 471 M C 2.079 178.371 176.300 -0.014 0.000 1.068 471 M CA 1.580 56.874 55.300 -0.011 0.000 1.109 471 M CB -0.366 32.227 32.600 -0.012 0.000 1.342 471 M HN 0.081 nan 8.290 nan 0.000 0.405 472 E N 0.043 120.234 120.200 -0.015 0.000 2.118 472 E HA -0.238 4.115 4.350 0.006 0.000 0.195 472 E C 1.485 178.078 176.600 -0.012 0.000 0.992 472 E CA 1.135 57.525 56.400 -0.016 0.000 0.804 472 E CB -0.123 29.569 29.700 -0.013 0.000 0.741 472 E HN 0.610 nan 8.360 nan 0.000 0.458 473 Q N 0.268 120.063 119.800 -0.009 0.000 2.247 473 Q HA 0.023 4.366 4.340 0.006 0.000 0.205 473 Q C 0.232 176.227 176.000 -0.007 0.000 0.896 473 Q CA -0.025 55.774 55.803 -0.007 0.000 0.950 473 Q CB 0.492 29.227 28.738 -0.005 0.000 1.054 473 Q HN 0.036 nan 8.270 nan 0.000 0.482 474 E N 1.176 121.370 120.200 -0.009 0.000 2.303 474 E HA -0.007 4.346 4.350 0.006 0.000 0.211 474 E C -0.620 175.974 176.600 -0.010 0.000 1.223 474 E CA -0.063 56.331 56.400 -0.010 0.000 1.344 474 E CB -0.199 29.494 29.700 -0.012 0.000 1.299 474 E HN 0.100 nan 8.360 nan 0.000 0.441 475 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 475 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 475 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 475 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 475 Q HN 0.000 nan 8.270 nan 0.000 0.481