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 3cxh_1_N DATA FIRST_RESID 1 DATA SEQUENCE MAFRKSNVYL SLVNSYIIDS PQPSSINYWW NMGSLLGLCL VIQIVTGIFM DATA SEQUENCE AMHYSSNIEL AFSSVEHIMR DVHNGYILRY LHANGASFFF MVMFMHMAKG DATA SEQUENCE LYYGSYRSPR VTLWNVGVII FILTIATAFL GYCCVYGQMS HWGATVITNL DATA SEQUENCE FSAIPFVGND IVSWLWGGFS VSNPTIQRFF ALHYLVPFII AAMVIMHLMA DATA SEQUENCE LHIHGSSNPL GITGNLDRIP MHSYFIFKDL VTVFLFMLIL ALFVFYSPNT DATA SEQUENCE LGHPDNYIPG NPLVTPASIV PEWYLLPFYA ILRSIPDKLL GVITMFAAIL DATA SEQUENCE VLLVLPFTDR SVVRGNTFKV LSKFFFFIFV FNFVLLGQIG ACHVEVPYVL DATA SEQUENCE MGQIATFIYF AYFLIIVPVI STIENVLFYI GRVNK 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 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 A N 0.778 123.637 122.820 0.066 0.000 2.531 2 A HA 0.341 4.667 4.320 0.009 0.000 0.236 2 A C 0.388 178.046 177.584 0.125 0.000 1.062 2 A CA -0.109 51.986 52.037 0.097 0.000 0.760 2 A CB -0.251 18.796 19.000 0.079 0.000 0.995 2 A HN 0.883 nan 8.150 nan 0.000 0.501 3 F N 2.098 122.057 119.950 0.015 0.000 2.202 3 F HA -0.243 4.289 4.527 0.009 0.000 0.301 3 F C 2.513 178.323 175.800 0.017 0.000 1.082 3 F CA 2.226 60.234 58.000 0.013 0.000 1.313 3 F CB 0.096 39.105 39.000 0.015 0.000 1.024 3 F HN 0.803 nan 8.300 nan 0.000 0.495 4 R N 0.308 120.820 120.500 0.021 0.000 2.237 4 R HA -0.112 4.233 4.340 0.009 0.000 0.219 4 R C 1.523 177.771 176.300 -0.086 0.000 1.080 4 R CA 1.560 57.628 56.100 -0.053 0.000 0.995 4 R CB -0.441 29.875 30.300 0.027 0.000 0.875 4 R HN 0.272 nan 8.270 nan 0.000 0.462 5 K N 0.514 120.874 120.400 -0.067 0.000 2.313 5 K HA 0.065 4.391 4.320 0.009 0.000 0.197 5 K C 2.077 178.620 176.600 -0.095 0.000 1.061 5 K CA 0.882 57.137 56.287 -0.053 0.000 0.980 5 K CB 0.533 33.028 32.500 -0.009 0.000 0.888 5 K HN 0.255 nan 8.250 nan 0.000 0.502 6 S N 0.745 116.367 115.700 -0.130 0.000 2.439 6 S HA -0.042 4.434 4.470 0.009 0.000 0.224 6 S C 0.874 175.327 174.600 -0.246 0.000 1.029 6 S CA -0.092 58.026 58.200 -0.136 0.000 0.946 6 S CB -0.438 62.731 63.200 -0.052 0.000 0.797 6 S HN 0.202 nan 8.310 nan 0.000 0.504 7 N N 1.396 119.808 118.700 -0.480 0.000 2.492 7 N HA 0.000 4.746 4.740 0.009 0.000 0.262 7 N C 1.184 176.479 175.510 -0.358 0.000 1.202 7 N CA 0.234 52.951 53.050 -0.555 0.000 0.926 7 N CB 1.478 39.376 38.487 -0.982 0.000 1.078 7 N HN 0.124 nan 8.380 nan 0.000 0.454 8 V N 5.338 125.019 119.914 -0.387 0.000 2.392 8 V HA -0.251 3.875 4.120 0.009 0.000 0.249 8 V C 1.115 176.979 176.094 -0.382 0.000 1.059 8 V CA 1.730 63.773 62.300 -0.428 0.000 1.051 8 V CB -0.639 30.826 31.823 -0.597 0.000 0.658 8 V HN 0.732 nan 8.190 nan 0.000 0.455 9 Y N -0.723 119.515 120.300 -0.102 0.000 2.262 9 Y HA 0.096 4.651 4.550 0.009 0.000 0.295 9 Y C 2.335 178.182 175.900 -0.088 0.000 1.121 9 Y CA 0.996 59.048 58.100 -0.080 0.000 1.144 9 Y CB -0.159 38.267 38.460 -0.057 0.000 1.043 9 Y HN 0.128 nan 8.280 nan 0.000 0.528 10 L N 0.116 121.345 121.223 0.009 0.000 2.131 10 L HA -0.222 4.124 4.340 0.009 0.000 0.210 10 L C 2.551 179.398 176.870 -0.038 0.000 1.092 10 L CA 1.575 56.394 54.840 -0.035 0.000 0.759 10 L CB -0.782 41.202 42.059 -0.124 0.000 0.903 10 L HN 0.328 nan 8.230 nan 0.000 0.435 11 S N -0.332 115.324 115.700 -0.073 0.000 2.419 11 S HA -0.138 4.338 4.470 0.009 0.000 0.233 11 S C 1.912 176.531 174.600 0.031 0.000 1.016 11 S CA 0.705 58.885 58.200 -0.035 0.000 0.974 11 S CB -0.337 62.825 63.200 -0.062 0.000 0.786 11 S HN 0.266 nan 8.310 nan 0.000 0.492 12 L N 1.103 122.349 121.223 0.038 0.000 2.095 12 L HA 0.081 4.427 4.340 0.009 0.000 0.204 12 L C 2.697 179.639 176.870 0.120 0.000 1.080 12 L CA 1.054 55.941 54.840 0.079 0.000 0.759 12 L CB -1.322 40.737 42.059 -0.000 0.000 0.914 12 L HN 0.297 nan 8.230 nan 0.000 0.439 13 V N 0.239 120.191 119.914 0.062 0.000 2.343 13 V HA -0.278 3.848 4.120 0.009 0.000 0.247 13 V C 2.400 178.555 176.094 0.101 0.000 1.051 13 V CA 1.791 64.129 62.300 0.065 0.000 1.036 13 V CB -0.688 31.153 31.823 0.029 0.000 0.654 13 V HN 0.560 nan 8.190 nan 0.000 0.451 14 N N 0.614 119.362 118.700 0.080 0.000 2.084 14 N HA -0.186 4.559 4.740 0.009 0.000 0.190 14 N C 2.099 177.679 175.510 0.116 0.000 1.030 14 N CA 1.925 55.022 53.050 0.079 0.000 0.849 14 N CB 0.024 38.538 38.487 0.046 0.000 1.012 14 N HN 0.603 nan 8.380 nan 0.000 0.423 15 S N -0.835 114.952 115.700 0.144 0.000 2.402 15 S HA -0.091 4.384 4.470 0.009 0.000 0.229 15 S C 1.712 176.413 174.600 0.168 0.000 1.021 15 S CA 0.633 58.925 58.200 0.153 0.000 0.974 15 S CB -0.571 62.707 63.200 0.131 0.000 0.800 15 S HN 0.398 nan 8.310 nan 0.000 0.484 16 Y N 0.651 121.008 120.300 0.096 0.000 2.436 16 Y HA 0.466 5.022 4.550 0.009 0.000 0.288 16 Y C 1.988 177.944 175.900 0.094 0.000 1.112 16 Y CA 0.215 58.380 58.100 0.109 0.000 1.220 16 Y CB 0.077 38.545 38.460 0.012 0.000 1.073 16 Y HN 0.253 nan 8.280 nan 0.000 0.552 17 I N -1.701 119.000 120.570 0.218 0.000 4.323 17 I HA 0.046 4.222 4.170 0.009 0.000 0.328 17 I C 1.075 177.282 176.117 0.149 0.000 1.310 17 I CA 0.335 61.728 61.300 0.155 0.000 1.186 17 I CB 0.493 38.558 38.000 0.108 0.000 1.130 17 I HN 0.071 nan 8.210 nan 0.000 0.411 18 I N 0.178 120.831 120.570 0.139 0.000 3.523 18 I HA 0.048 4.224 4.170 0.009 0.000 0.244 18 I C 1.047 177.271 176.117 0.178 0.000 1.110 18 I CA 0.460 61.855 61.300 0.157 0.000 1.517 18 I CB 0.011 38.061 38.000 0.083 0.000 1.505 18 I HN -0.063 nan 8.210 nan 0.000 0.460 19 D N 1.045 121.521 120.400 0.128 0.000 2.340 19 D HA 0.021 4.666 4.640 0.009 0.000 0.220 19 D C 0.786 177.130 176.300 0.073 0.000 1.039 19 D CA 0.346 54.410 54.000 0.106 0.000 0.866 19 D CB 0.060 40.906 40.800 0.077 0.000 0.913 19 D HN -0.033 nan 8.370 nan 0.000 0.523 20 S N 1.853 117.595 115.700 0.070 0.000 2.629 20 S HA 0.038 4.514 4.470 0.009 0.000 0.302 20 S C -2.486 172.104 174.600 -0.017 0.000 1.244 20 S CA -1.028 57.173 58.200 0.002 0.000 1.098 20 S CB 0.467 63.674 63.200 0.012 0.000 0.858 20 S HN -0.132 nan 8.310 nan 0.000 0.502 21 P HA 0.175 nan 4.420 nan 0.000 0.273 21 P C -0.714 176.514 177.300 -0.121 0.000 1.319 21 P CA -0.167 62.893 63.100 -0.067 0.000 0.885 21 P CB 0.430 32.081 31.700 -0.082 0.000 1.015 22 Q N 4.544 124.265 119.800 -0.131 0.000 2.222 22 Q HA 0.390 4.736 4.340 0.009 0.000 0.252 22 Q C -2.365 173.499 176.000 -0.225 0.000 0.926 22 Q CA -2.622 53.008 55.803 -0.288 0.000 0.899 22 Q CB 0.263 28.609 28.738 -0.652 0.000 1.250 22 Q HN 0.259 nan 8.270 nan 0.000 0.441 23 P HA -0.035 nan 4.420 nan 0.000 0.267 23 P C 0.597 177.801 177.300 -0.160 0.000 1.205 23 P CA 0.285 63.252 63.100 -0.221 0.000 0.765 23 P CB 0.593 32.114 31.700 -0.299 0.000 0.828 24 S N 1.566 117.212 115.700 -0.091 0.000 2.440 24 S HA -0.173 4.303 4.470 0.009 0.000 0.238 24 S C 1.406 175.983 174.600 -0.038 0.000 1.010 24 S CA 1.561 59.737 58.200 -0.040 0.000 0.972 24 S CB -1.025 62.124 63.200 -0.084 0.000 0.774 24 S HN 0.498 nan 8.310 nan 0.000 0.501 25 S N 1.397 117.029 115.700 -0.113 0.000 2.572 25 S HA 0.350 4.825 4.470 0.009 0.000 0.228 25 S C 0.575 175.025 174.600 -0.250 0.000 0.963 25 S CA -0.774 57.346 58.200 -0.134 0.000 0.939 25 S CB -0.998 62.135 63.200 -0.113 0.000 0.804 25 S HN 0.713 nan 8.310 nan 0.000 0.480 26 I N 1.883 122.225 120.570 -0.381 0.000 2.598 26 I HA 0.313 4.489 4.170 0.009 0.000 0.284 26 I C 0.212 176.173 176.117 -0.259 0.000 1.140 26 I CA -0.687 60.179 61.300 -0.723 0.000 1.420 26 I CB -0.029 37.326 38.000 -1.074 0.000 1.387 26 I HN 0.174 nan 8.210 nan 0.000 0.553 27 N N 4.645 123.280 118.700 -0.109 0.000 2.418 27 N HA 0.104 4.850 4.740 0.009 0.000 0.283 27 N C 0.414 176.072 175.510 0.246 0.000 1.267 27 N CA -0.207 52.925 53.050 0.137 0.000 0.975 27 N CB -0.007 38.654 38.487 0.290 0.000 1.167 27 N HN 0.592 nan 8.380 nan 0.000 0.581 28 Y N -1.627 118.784 120.300 0.184 0.000 2.384 28 Y HA -0.091 4.465 4.550 0.010 0.000 0.289 28 Y C 1.417 177.358 175.900 0.069 0.000 1.152 28 Y CA 0.974 59.117 58.100 0.072 0.000 1.258 28 Y CB -0.414 37.987 38.460 -0.099 0.000 0.979 28 Y HN 0.537 nan 8.280 nan 0.000 0.549 29 W N -1.899 119.664 121.300 0.437 0.000 2.421 29 W HA -0.193 4.470 4.660 0.006 0.000 0.270 29 W C 1.653 178.282 176.519 0.183 0.000 1.233 29 W CA 0.346 57.858 57.345 0.278 0.000 1.226 29 W CB -0.441 29.140 29.460 0.202 0.000 1.121 29 W HN 0.116 nan 8.180 nan 0.000 0.579 30 W N 0.213 121.674 121.300 0.268 0.000 3.180 30 W HA -0.011 4.653 4.660 0.007 0.000 0.254 30 W C 0.657 177.273 176.519 0.162 0.000 1.318 30 W CA 0.254 57.706 57.345 0.177 0.000 1.608 30 W CB -0.434 29.054 29.460 0.048 0.000 1.124 30 W HN -0.048 nan 8.180 nan 0.000 0.694 31 N N -0.331 118.573 118.700 0.340 0.000 2.353 31 N HA -0.060 4.686 4.740 0.009 0.000 0.185 31 N C 1.823 177.435 175.510 0.169 0.000 1.098 31 N CA 0.613 53.808 53.050 0.242 0.000 0.872 31 N CB -0.218 38.428 38.487 0.265 0.000 0.970 31 N HN -0.096 nan 8.380 nan 0.000 0.467 32 M N -0.417 119.307 119.600 0.208 0.000 2.213 32 M HA 0.065 4.551 4.480 0.009 0.000 0.263 32 M C 2.075 178.344 176.300 -0.050 0.000 1.062 32 M CA 0.950 56.339 55.300 0.147 0.000 1.105 32 M CB -1.442 31.343 32.600 0.309 0.000 1.385 32 M HN 0.161 nan 8.290 nan 0.000 0.417 33 G N 0.597 109.364 108.800 -0.054 0.000 2.421 33 G HA2 -0.207 3.759 3.960 0.009 0.000 0.216 33 G HA3 -0.207 3.759 3.960 0.009 0.000 0.216 33 G C 1.710 176.544 174.900 -0.110 0.000 1.171 33 G CA 1.506 46.494 45.100 -0.186 0.000 0.775 33 G HN 0.585 nan 8.290 nan 0.000 0.543 34 S N 0.359 116.035 115.700 -0.040 0.000 2.399 34 S HA -0.040 4.435 4.470 0.009 0.000 0.231 34 S C 2.258 176.758 174.600 -0.167 0.000 1.022 34 S CA 1.167 59.326 58.200 -0.068 0.000 0.983 34 S CB -0.313 62.874 63.200 -0.021 0.000 0.803 34 S HN 0.075 nan 8.310 nan 0.000 0.480 35 L N 1.268 122.379 121.223 -0.187 0.000 2.093 35 L HA 0.210 4.556 4.340 0.009 0.000 0.208 35 L C 2.378 178.991 176.870 -0.430 0.000 1.085 35 L CA 1.265 55.891 54.840 -0.357 0.000 0.755 35 L CB -0.926 40.977 42.059 -0.260 0.000 0.904 35 L HN 0.361 nan 8.230 nan 0.000 0.435 36 L N -1.571 119.481 121.223 -0.286 0.000 2.141 36 L HA -0.088 4.258 4.340 0.009 0.000 0.209 36 L C 2.422 179.090 176.870 -0.336 0.000 1.094 36 L CA 1.027 55.708 54.840 -0.265 0.000 0.763 36 L CB -1.013 40.969 42.059 -0.127 0.000 0.908 36 L HN 0.373 nan 8.230 nan 0.000 0.437 37 G N -0.147 108.501 108.800 -0.253 0.000 2.402 37 G HA2 -0.218 3.748 3.960 0.009 0.000 0.216 37 G HA3 -0.218 3.748 3.960 0.009 0.000 0.216 37 G C 1.615 176.344 174.900 -0.284 0.000 1.162 37 G CA 0.291 45.262 45.100 -0.215 0.000 0.777 37 G HN 0.213 nan 8.290 nan 0.000 0.539 38 L N 0.196 121.217 121.223 -0.337 0.000 2.017 38 L HA -0.126 4.220 4.340 0.009 0.000 0.208 38 L C 2.942 179.568 176.870 -0.408 0.000 1.073 38 L CA 1.380 56.011 54.840 -0.347 0.000 0.745 38 L CB -0.417 41.381 42.059 -0.435 0.000 0.894 38 L HN 0.285 nan 8.230 nan 0.000 0.432 39 C N -0.511 118.429 119.300 -0.600 0.000 2.413 39 C HA -0.217 4.249 4.460 0.009 0.000 0.276 39 C C 2.655 177.165 174.990 -0.800 0.000 1.236 39 C CA 0.818 59.389 59.018 -0.746 0.000 1.735 39 C CB -0.946 26.055 27.740 -1.232 0.000 2.031 39 C HN 0.571 nan 8.230 nan 0.000 0.474 40 L N 0.794 121.534 121.223 -0.804 0.000 2.012 40 L HA -0.103 4.242 4.340 0.009 0.000 0.210 40 L C 2.496 179.196 176.870 -0.285 0.000 1.073 40 L CA 1.898 56.460 54.840 -0.463 0.000 0.748 40 L CB -0.777 41.129 42.059 -0.256 0.000 0.891 40 L HN 0.210 nan 8.230 nan 0.000 0.431 41 V N -0.261 119.507 119.914 -0.244 0.000 2.343 41 V HA -0.317 3.809 4.120 0.009 0.000 0.247 41 V C 2.508 178.532 176.094 -0.116 0.000 1.051 41 V CA 2.153 64.361 62.300 -0.152 0.000 1.036 41 V CB -0.460 31.288 31.823 -0.125 0.000 0.654 41 V HN 0.420 nan 8.190 nan 0.000 0.451 42 I N -0.513 119.973 120.570 -0.139 0.000 2.163 42 I HA -0.268 3.908 4.170 0.009 0.000 0.243 42 I C 2.775 178.870 176.117 -0.036 0.000 1.085 42 I CA 1.368 62.625 61.300 -0.071 0.000 1.347 42 I CB -0.445 37.518 38.000 -0.063 0.000 1.044 42 I HN 0.322 nan 8.210 nan 0.000 0.408 43 Q N 0.483 120.215 119.800 -0.114 0.000 2.061 43 Q HA -0.163 4.183 4.340 0.009 0.000 0.204 43 Q C 2.306 178.338 176.000 0.054 0.000 0.984 43 Q CA 1.767 57.522 55.803 -0.079 0.000 0.846 43 Q CB -0.368 28.268 28.738 -0.169 0.000 0.902 43 Q HN 0.573 nan 8.270 nan 0.000 0.421 44 I N -0.207 120.321 120.570 -0.070 0.000 2.202 44 I HA -0.234 3.942 4.170 0.009 0.000 0.242 44 I C 2.325 178.428 176.117 -0.024 0.000 1.091 44 I CA 0.714 61.942 61.300 -0.120 0.000 1.368 44 I CB -0.329 37.535 38.000 -0.227 0.000 1.058 44 I HN -0.025 nan 8.210 nan 0.000 0.410 45 V N 1.107 121.043 119.914 0.037 0.000 2.255 45 V HA -0.315 3.811 4.120 0.009 0.000 0.247 45 V C 2.725 178.955 176.094 0.227 0.000 1.051 45 V CA 2.688 65.078 62.300 0.149 0.000 1.018 45 V CB -1.305 30.594 31.823 0.126 0.000 0.641 45 V HN 0.635 nan 8.190 nan 0.000 0.445 46 T N -1.253 113.395 114.554 0.157 0.000 2.788 46 T HA -0.109 4.247 4.350 0.009 0.000 0.268 46 T C 1.966 176.677 174.700 0.019 0.000 1.044 46 T CA 1.504 63.686 62.100 0.138 0.000 1.139 46 T CB -0.930 68.047 68.868 0.180 0.000 0.867 46 T HN 0.498 nan 8.240 nan 0.000 0.454 47 G N 1.580 110.353 108.800 -0.046 0.000 2.421 47 G HA2 -0.055 3.911 3.960 0.009 0.000 0.216 47 G HA3 -0.055 3.911 3.960 0.009 0.000 0.216 47 G C 1.562 176.351 174.900 -0.186 0.000 1.171 47 G CA 0.744 45.664 45.100 -0.301 0.000 0.775 47 G HN 0.551 nan 8.290 nan 0.000 0.543 48 I N -0.316 120.177 120.570 -0.129 0.000 2.163 48 I HA -0.153 4.022 4.170 0.009 0.000 0.243 48 I C 2.505 178.563 176.117 -0.099 0.000 1.085 48 I CA 1.083 62.297 61.300 -0.142 0.000 1.347 48 I CB -0.316 37.609 38.000 -0.125 0.000 1.044 48 I HN 0.082 nan 8.210 nan 0.000 0.408 49 F N 0.241 120.176 119.950 -0.024 0.000 2.216 49 F HA -0.210 4.323 4.527 0.010 0.000 0.300 49 F C 2.576 178.403 175.800 0.045 0.000 1.085 49 F CA 1.388 59.396 58.000 0.013 0.000 1.326 49 F CB -0.352 38.659 39.000 0.018 0.000 1.027 49 F HN -0.006 nan 8.300 nan 0.000 0.497 50 M N -0.882 118.802 119.600 0.140 0.000 2.200 50 M HA -0.098 4.387 4.480 0.009 0.000 0.265 50 M C 2.533 178.888 176.300 0.091 0.000 1.066 50 M CA 1.254 56.611 55.300 0.095 0.000 1.127 50 M CB -0.565 31.983 32.600 -0.087 0.000 1.379 50 M HN 0.157 nan 8.290 nan 0.000 0.420 51 A N 0.612 123.456 122.820 0.039 0.000 2.032 51 A HA -0.205 4.120 4.320 0.009 0.000 0.221 51 A C 2.028 179.680 177.584 0.113 0.000 1.165 51 A CA 1.644 53.760 52.037 0.132 0.000 0.645 51 A CB -0.756 18.374 19.000 0.217 0.000 0.807 51 A HN 0.528 nan 8.150 nan 0.000 0.453 52 M N -1.239 118.352 119.600 -0.015 0.000 2.460 52 M HA -0.067 4.418 4.480 0.009 0.000 0.263 52 M C 0.821 176.912 176.300 -0.349 0.000 1.071 52 M CA 0.986 56.161 55.300 -0.208 0.000 1.096 52 M CB -0.243 32.136 32.600 -0.368 0.000 1.408 52 M HN 0.474 nan 8.290 nan 0.000 0.463 53 H N -2.653 116.479 119.070 0.103 0.000 2.785 53 H HA 0.206 4.767 4.556 0.009 0.000 0.268 53 H C -0.832 174.584 175.328 0.147 0.000 1.153 53 H CA -0.229 55.901 56.048 0.136 0.000 1.111 53 H CB 0.272 30.099 29.762 0.108 0.000 1.633 53 H HN 0.245 nan 8.280 nan 0.000 0.576 54 Y N 1.607 121.915 120.300 0.015 0.000 2.387 54 Y HA 0.450 5.006 4.550 0.010 0.000 0.330 54 Y C -0.443 175.349 175.900 -0.181 0.000 1.133 54 Y CA -0.632 57.399 58.100 -0.116 0.000 1.152 54 Y CB 1.471 39.770 38.460 -0.267 0.000 1.215 54 Y HN -0.205 nan 8.280 nan 0.000 0.466 55 S N 2.583 117.648 115.700 -1.059 0.000 2.659 55 S HA 0.149 4.625 4.470 0.009 0.000 0.312 55 S C 0.398 174.305 174.600 -1.154 0.000 1.114 55 S CA -0.327 57.388 58.200 -0.808 0.000 1.063 55 S CB 1.305 64.245 63.200 -0.433 0.000 0.996 55 S HN 0.794 nan 8.310 nan 0.000 0.478 56 S N 2.609 117.884 115.700 -0.709 0.000 2.481 56 S HA -0.038 4.437 4.470 0.009 0.000 0.231 56 S C 0.399 174.867 174.600 -0.219 0.000 0.996 56 S CA 0.190 58.191 58.200 -0.332 0.000 0.942 56 S CB -0.568 62.691 63.200 0.097 0.000 0.768 56 S HN 0.685 nan 8.310 nan 0.000 0.520 57 N N 1.863 120.424 118.700 -0.233 0.000 2.359 57 N HA 0.117 4.863 4.740 0.009 0.000 0.261 57 N C 0.720 176.087 175.510 -0.237 0.000 1.267 57 N CA 0.219 53.152 53.050 -0.195 0.000 0.864 57 N CB 0.180 38.566 38.487 -0.168 0.000 1.063 57 N HN 0.296 nan 8.380 nan 0.000 0.474 58 I N 1.293 121.692 120.570 -0.285 0.000 2.623 58 I HA -0.321 3.855 4.170 0.009 0.000 0.261 58 I C 1.022 176.932 176.117 -0.344 0.000 1.204 58 I CA 1.608 62.630 61.300 -0.464 0.000 1.444 58 I CB 0.119 37.783 38.000 -0.560 0.000 1.094 58 I HN 0.597 nan 8.210 nan 0.000 0.451 59 E N -0.270 119.810 120.200 -0.201 0.000 2.400 59 E HA 0.053 4.409 4.350 0.009 0.000 0.195 59 E C 1.557 178.113 176.600 -0.073 0.000 1.012 59 E CA 0.477 56.809 56.400 -0.113 0.000 0.875 59 E CB 0.305 29.948 29.700 -0.095 0.000 0.859 59 E HN 0.488 nan 8.360 nan 0.000 0.498 60 L N -0.625 120.528 121.223 -0.116 0.000 2.731 60 L HA 0.379 4.724 4.340 0.009 0.000 0.240 60 L C 1.995 178.779 176.870 -0.143 0.000 1.120 60 L CA 0.015 54.786 54.840 -0.116 0.000 0.913 60 L CB 0.184 42.144 42.059 -0.164 0.000 1.213 60 L HN 0.059 nan 8.230 nan 0.000 0.515 61 A N 1.095 123.828 122.820 -0.144 0.000 1.841 61 A HA -0.270 4.055 4.320 0.009 0.000 0.216 61 A C 2.093 179.720 177.584 0.071 0.000 1.199 61 A CA 1.783 53.743 52.037 -0.128 0.000 0.621 61 A CB -0.866 18.133 19.000 -0.002 0.000 0.835 61 A HN 0.351 nan 8.150 nan 0.000 0.445 62 F N 1.271 121.257 119.950 0.060 0.000 2.095 62 F HA -0.196 4.337 4.527 0.009 0.000 0.298 62 F C 2.640 178.472 175.800 0.053 0.000 1.104 62 F CA 2.128 60.175 58.000 0.078 0.000 1.232 62 F CB -0.204 38.855 39.000 0.098 0.000 0.987 62 F HN 0.202 nan 8.300 nan 0.000 0.475 63 S N -0.539 115.290 115.700 0.216 0.000 2.423 63 S HA -0.177 4.299 4.470 0.009 0.000 0.231 63 S C 2.170 176.790 174.600 0.035 0.000 1.014 63 S CA 1.181 59.453 58.200 0.121 0.000 0.965 63 S CB -0.593 62.671 63.200 0.107 0.000 0.785 63 S HN 0.611 nan 8.310 nan 0.000 0.495 64 S N 1.069 116.765 115.700 -0.007 0.000 2.428 64 S HA 0.010 4.486 4.470 0.009 0.000 0.230 64 S C 1.750 176.397 174.600 0.079 0.000 1.014 64 S CA 0.679 58.895 58.200 0.028 0.000 0.957 64 S CB -0.456 62.674 63.200 -0.116 0.000 0.784 64 S HN 0.297 nan 8.310 nan 0.000 0.499 65 V N 1.839 121.749 119.914 -0.007 0.000 2.591 65 V HA -0.011 4.115 4.120 0.009 0.000 0.249 65 V C 2.864 178.883 176.094 -0.124 0.000 1.053 65 V CA 1.485 63.742 62.300 -0.072 0.000 1.068 65 V CB -0.614 31.105 31.823 -0.173 0.000 0.689 65 V HN 0.406 nan 8.190 nan 0.000 0.462 66 E N 0.033 120.150 120.200 -0.138 0.000 2.150 66 E HA -0.220 4.136 4.350 0.009 0.000 0.193 66 E C 2.139 178.741 176.600 0.002 0.000 0.985 66 E CA 1.429 57.788 56.400 -0.068 0.000 0.814 66 E CB -0.301 29.390 29.700 -0.015 0.000 0.752 66 E HN 0.814 nan 8.360 nan 0.000 0.466 67 H N 0.614 119.646 119.070 -0.063 0.000 2.389 67 H HA 0.009 4.571 4.556 0.010 0.000 0.299 67 H C 1.995 177.267 175.328 -0.094 0.000 1.081 67 H CA 1.467 57.479 56.048 -0.061 0.000 1.345 67 H CB -0.230 29.505 29.762 -0.044 0.000 1.393 67 H HN 0.068 nan 8.280 nan 0.000 0.520 68 I N -0.340 120.089 120.570 -0.235 0.000 2.353 68 I HA -0.217 3.958 4.170 0.009 0.000 0.248 68 I C 1.945 177.916 176.117 -0.243 0.000 1.119 68 I CA 0.704 61.814 61.300 -0.317 0.000 1.417 68 I CB -0.174 37.729 38.000 -0.161 0.000 1.078 68 I HN 0.308 nan 8.210 nan 0.000 0.421 69 M N 0.241 119.745 119.600 -0.159 0.000 2.132 69 M HA -0.138 4.347 4.480 0.009 0.000 0.263 69 M C 2.323 178.588 176.300 -0.058 0.000 1.065 69 M CA 1.883 57.121 55.300 -0.102 0.000 1.122 69 M CB -1.017 31.537 32.600 -0.078 0.000 1.365 69 M HN 0.212 nan 8.290 nan 0.000 0.411 70 R N -0.527 119.923 120.500 -0.084 0.000 2.123 70 R HA 0.015 4.361 4.340 0.009 0.000 0.209 70 R C 1.517 177.749 176.300 -0.113 0.000 1.078 70 R CA 0.827 56.888 56.100 -0.065 0.000 1.028 70 R CB 0.062 30.347 30.300 -0.025 0.000 0.939 70 R HN 0.316 nan 8.270 nan 0.000 0.463 71 D N 0.316 120.596 120.400 -0.200 0.000 2.301 71 D HA 0.032 4.677 4.640 0.009 0.000 0.206 71 D C 0.271 176.300 176.300 -0.452 0.000 0.979 71 D CA 0.439 54.284 54.000 -0.258 0.000 0.874 71 D CB 0.384 41.118 40.800 -0.111 0.000 0.968 71 D HN -0.083 nan 8.370 nan 0.000 0.510 72 V N 3.224 122.815 119.914 -0.539 0.000 2.488 72 V HA 0.002 4.128 4.120 0.009 0.000 0.277 72 V C 0.436 176.289 176.094 -0.401 0.000 1.046 72 V CA -0.480 61.475 62.300 -0.576 0.000 0.986 72 V CB 0.721 32.126 31.823 -0.697 0.000 0.989 72 V HN 0.196 nan 8.190 nan 0.000 0.475 73 H N 6.810 125.798 119.070 -0.137 0.000 3.046 73 H HA 0.071 4.633 4.556 0.009 0.000 0.303 73 H C 1.028 176.287 175.328 -0.114 0.000 1.002 73 H CA 0.478 56.484 56.048 -0.070 0.000 1.460 73 H CB 0.129 29.869 29.762 -0.036 0.000 1.493 73 H HN 0.781 nan 8.280 nan 0.000 0.559 74 N N 1.773 120.454 118.700 -0.032 0.000 2.828 74 N HA -0.168 4.577 4.740 0.009 0.000 0.248 74 N C 1.577 176.853 175.510 -0.390 0.000 1.044 74 N CA 0.912 53.803 53.050 -0.265 0.000 0.851 74 N CB -1.400 36.984 38.487 -0.171 0.000 1.136 74 N HN 0.827 nan 8.380 nan 0.000 0.572 75 G N 0.484 109.121 108.800 -0.272 0.000 2.442 75 G HA2 -0.273 3.692 3.960 0.009 0.000 0.219 75 G HA3 -0.273 3.692 3.960 0.009 0.000 0.219 75 G C 1.223 175.950 174.900 -0.288 0.000 1.141 75 G CA 1.334 46.275 45.100 -0.265 0.000 0.763 75 G HN 0.671 nan 8.290 nan 0.000 0.554 76 Y N 0.056 120.229 120.300 -0.211 0.000 2.352 76 Y HA 0.183 4.738 4.550 0.009 0.000 0.292 76 Y C 2.325 178.063 175.900 -0.270 0.000 1.136 76 Y CA 0.458 58.369 58.100 -0.315 0.000 1.227 76 Y CB -0.429 37.907 38.460 -0.207 0.000 0.991 76 Y HN 0.190 nan 8.280 nan 0.000 0.545 77 I N 0.440 120.457 120.570 -0.921 0.000 2.286 77 I HA -0.241 3.934 4.170 0.009 0.000 0.245 77 I C 2.398 178.334 176.117 -0.302 0.000 1.104 77 I CA 1.102 62.041 61.300 -0.601 0.000 1.397 77 I CB -0.354 37.287 38.000 -0.598 0.000 1.072 77 I HN 0.269 nan 8.210 nan 0.000 0.417 78 L N 0.087 121.146 121.223 -0.274 0.000 2.012 78 L HA -0.227 4.118 4.340 0.009 0.000 0.210 78 L C 2.811 179.629 176.870 -0.087 0.000 1.073 78 L CA 1.290 56.043 54.840 -0.146 0.000 0.748 78 L CB -0.713 41.271 42.059 -0.125 0.000 0.891 78 L HN 0.257 nan 8.230 nan 0.000 0.431 79 R N -0.428 119.978 120.500 -0.157 0.000 2.075 79 R HA -0.166 4.180 4.340 0.009 0.000 0.232 79 R C 2.320 178.623 176.300 0.006 0.000 1.126 79 R CA 1.585 57.612 56.100 -0.120 0.000 0.963 79 R CB -0.361 29.786 30.300 -0.255 0.000 0.858 79 R HN 0.275 nan 8.270 nan 0.000 0.435 80 Y N 0.623 120.924 120.300 0.002 0.000 2.263 80 Y HA -0.073 4.483 4.550 0.010 0.000 0.292 80 Y C 2.312 178.199 175.900 -0.021 0.000 1.130 80 Y CA 0.439 58.542 58.100 0.006 0.000 1.179 80 Y CB -0.605 37.829 38.460 -0.044 0.000 0.998 80 Y HN -0.007 nan 8.280 nan 0.000 0.532 81 L N -1.208 120.065 121.223 0.084 0.000 2.017 81 L HA -0.275 4.070 4.340 0.009 0.000 0.208 81 L C 2.424 179.344 176.870 0.083 0.000 1.073 81 L CA 1.697 56.550 54.840 0.022 0.000 0.745 81 L CB -0.387 41.663 42.059 -0.015 0.000 0.894 81 L HN 0.245 nan 8.230 nan 0.000 0.432 82 H N -0.627 118.460 119.070 0.028 0.000 2.293 82 H HA -0.155 4.407 4.556 0.010 0.000 0.300 82 H C 2.101 177.501 175.328 0.119 0.000 1.082 82 H CA 1.915 57.997 56.048 0.057 0.000 1.308 82 H CB -0.020 29.766 29.762 0.040 0.000 1.375 82 H HN 0.366 nan 8.280 nan 0.000 0.495 83 A N 0.468 123.436 122.820 0.246 0.000 1.858 83 A HA -0.198 4.128 4.320 0.009 0.000 0.216 83 A C 2.272 180.007 177.584 0.252 0.000 1.190 83 A CA 1.791 53.981 52.037 0.255 0.000 0.617 83 A CB -0.498 18.688 19.000 0.309 0.000 0.827 83 A HN 0.558 nan 8.150 nan 0.000 0.443 84 N N -0.166 118.666 118.700 0.221 0.000 2.270 84 N HA -0.102 4.644 4.740 0.009 0.000 0.181 84 N C 1.864 177.471 175.510 0.162 0.000 1.016 84 N CA 1.166 54.335 53.050 0.199 0.000 0.870 84 N CB -0.416 38.125 38.487 0.089 0.000 0.979 84 N HN 0.500 nan 8.380 nan 0.000 0.431 85 G N 1.118 109.952 108.800 0.056 0.000 2.440 85 G HA2 -0.214 3.751 3.960 0.009 0.000 0.218 85 G HA3 -0.214 3.751 3.960 0.009 0.000 0.218 85 G C 1.686 176.689 174.900 0.173 0.000 1.154 85 G CA 1.079 46.207 45.100 0.046 0.000 0.767 85 G HN 0.394 nan 8.290 nan 0.000 0.552 86 A N 0.552 123.459 122.820 0.145 0.000 1.908 86 A HA -0.010 4.316 4.320 0.009 0.000 0.218 86 A C 2.696 180.444 177.584 0.274 0.000 1.181 86 A CA 2.301 54.440 52.037 0.171 0.000 0.627 86 A CB -0.680 18.411 19.000 0.152 0.000 0.818 86 A HN 0.320 nan 8.150 nan 0.000 0.445 87 S N -1.249 114.720 115.700 0.448 0.000 2.356 87 S HA -0.083 4.393 4.470 0.009 0.000 0.223 87 S C 1.610 176.593 174.600 0.638 0.000 1.032 87 S CA 1.353 59.954 58.200 0.669 0.000 1.005 87 S CB -0.501 63.195 63.200 0.827 0.000 0.867 87 S HN 0.591 nan 8.310 nan 0.000 0.449 88 F N 0.214 120.331 119.950 0.278 0.000 2.234 88 F HA -0.064 4.468 4.527 0.009 0.000 0.299 88 F C 2.081 178.094 175.800 0.355 0.000 1.087 88 F CA 0.572 58.726 58.000 0.258 0.000 1.340 88 F CB -0.227 38.814 39.000 0.069 0.000 1.031 88 F HN 0.200 nan 8.300 nan 0.000 0.500 89 F N 0.250 120.327 119.950 0.213 0.000 2.095 89 F HA -0.233 4.299 4.527 0.009 0.000 0.298 89 F C 1.916 177.536 175.800 -0.299 0.000 1.104 89 F CA 1.399 59.331 58.000 -0.113 0.000 1.232 89 F CB -1.136 37.646 39.000 -0.364 0.000 0.987 89 F HN -0.098 nan 8.300 nan 0.000 0.475 90 F N -0.983 118.951 119.950 -0.028 0.000 2.259 90 F HA -0.177 4.355 4.527 0.009 0.000 0.298 90 F C 2.416 178.151 175.800 -0.108 0.000 1.088 90 F CA 1.226 59.005 58.000 -0.367 0.000 1.358 90 F CB -0.844 37.720 39.000 -0.726 0.000 1.040 90 F HN -0.015 nan 8.300 nan 0.000 0.505 91 M N 0.012 119.899 119.600 0.478 0.000 2.175 91 M HA -0.103 4.383 4.480 0.009 0.000 0.264 91 M C 1.946 178.487 176.300 0.401 0.000 1.063 91 M CA 1.561 57.200 55.300 0.565 0.000 1.119 91 M CB -0.662 32.142 32.600 0.339 0.000 1.377 91 M HN -0.039 nan 8.290 nan 0.000 0.415 92 V N -0.332 119.776 119.914 0.324 0.000 2.453 92 V HA -0.224 3.901 4.120 0.009 0.000 0.247 92 V C 2.472 178.714 176.094 0.246 0.000 1.048 92 V CA 1.844 64.323 62.300 0.298 0.000 1.049 92 V CB -0.723 31.271 31.823 0.285 0.000 0.672 92 V HN 0.587 nan 8.190 nan 0.000 0.457 93 M N -1.017 118.660 119.600 0.129 0.000 2.254 93 M HA -0.110 4.376 4.480 0.009 0.000 0.265 93 M C 1.990 178.356 176.300 0.111 0.000 1.066 93 M CA 1.850 57.178 55.300 0.046 0.000 1.123 93 M CB -0.100 32.387 32.600 -0.188 0.000 1.388 93 M HN 0.293 nan 8.290 nan 0.000 0.425 94 F N 0.400 120.484 119.950 0.223 0.000 2.146 94 F HA -0.162 4.371 4.527 0.009 0.000 0.298 94 F C 2.169 178.064 175.800 0.159 0.000 1.096 94 F CA 1.446 59.549 58.000 0.171 0.000 1.275 94 F CB -0.864 38.305 39.000 0.282 0.000 1.008 94 F HN 0.140 nan 8.300 nan 0.000 0.480 95 M N -1.390 118.465 119.600 0.424 0.000 2.175 95 M HA -0.207 4.279 4.480 0.009 0.000 0.264 95 M C 2.246 178.753 176.300 0.345 0.000 1.063 95 M CA 1.657 57.191 55.300 0.389 0.000 1.119 95 M CB -0.684 32.221 32.600 0.507 0.000 1.377 95 M HN 0.112 nan 8.290 nan 0.000 0.415 96 H N 0.438 119.642 119.070 0.222 0.000 2.321 96 H HA -0.078 4.484 4.556 0.009 0.000 0.300 96 H C 1.838 177.252 175.328 0.145 0.000 1.087 96 H CA 2.095 58.239 56.048 0.160 0.000 1.319 96 H CB -0.012 29.823 29.762 0.122 0.000 1.379 96 H HN 0.247 nan 8.280 nan 0.000 0.501 97 M N -0.579 119.094 119.600 0.122 0.000 2.132 97 M HA -0.092 4.393 4.480 0.009 0.000 0.263 97 M C 2.645 179.059 176.300 0.190 0.000 1.065 97 M CA 1.501 56.858 55.300 0.095 0.000 1.122 97 M CB -0.152 32.441 32.600 -0.012 0.000 1.365 97 M HN 0.432 nan 8.290 nan 0.000 0.411 98 A N 0.313 123.227 122.820 0.156 0.000 1.933 98 A HA -0.175 4.150 4.320 0.009 0.000 0.218 98 A C 2.231 179.876 177.584 0.101 0.000 1.175 98 A CA 1.579 53.722 52.037 0.176 0.000 0.628 98 A CB -0.594 18.479 19.000 0.121 0.000 0.814 98 A HN 0.298 nan 8.150 nan 0.000 0.444 99 K N 0.150 120.538 120.400 -0.020 0.000 2.057 99 K HA -0.131 4.195 4.320 0.009 0.000 0.207 99 K C 2.031 178.614 176.600 -0.028 0.000 1.049 99 K CA 1.846 58.062 56.287 -0.119 0.000 0.931 99 K CB -1.007 31.430 32.500 -0.104 0.000 0.714 99 K HN 0.367 nan 8.250 nan 0.000 0.440 100 G N 1.388 110.194 108.800 0.010 0.000 2.418 100 G HA2 -0.211 3.755 3.960 0.009 0.000 0.217 100 G HA3 -0.211 3.755 3.960 0.009 0.000 0.217 100 G C 1.583 176.524 174.900 0.067 0.000 1.158 100 G CA 0.596 45.737 45.100 0.069 0.000 0.771 100 G HN 0.239 nan 8.290 nan 0.000 0.545 101 L N -0.724 120.595 121.223 0.160 0.000 1.994 101 L HA 0.021 4.367 4.340 0.009 0.000 0.208 101 L C 2.483 179.391 176.870 0.064 0.000 1.071 101 L CA 1.449 56.399 54.840 0.183 0.000 0.745 101 L CB -1.088 41.145 42.059 0.291 0.000 0.892 101 L HN 0.366 nan 8.230 nan 0.000 0.431 102 Y N -1.246 118.829 120.300 -0.376 0.000 2.181 102 Y HA -0.299 4.257 4.550 0.010 0.000 0.288 102 Y C 1.731 177.215 175.900 -0.694 0.000 1.146 102 Y CA 1.724 59.241 58.100 -0.972 0.000 1.164 102 Y CB -0.196 37.291 38.460 -1.621 0.000 0.982 102 Y HN 0.219 nan 8.280 nan 0.000 0.515 103 Y N -0.200 119.994 120.300 -0.177 0.000 2.493 103 Y HA 0.271 4.826 4.550 0.008 0.000 0.275 103 Y C 1.597 177.337 175.900 -0.268 0.000 1.183 103 Y CA 0.061 58.067 58.100 -0.157 0.000 1.258 103 Y CB 0.169 38.636 38.460 0.011 0.000 1.108 103 Y HN 0.204 nan 8.280 nan 0.000 0.521 104 G N -0.028 108.587 108.800 -0.307 0.000 2.283 104 G HA2 -0.355 3.611 3.960 0.009 0.000 0.280 104 G HA3 -0.355 3.611 3.960 0.009 0.000 0.280 104 G C 1.071 175.467 174.900 -0.841 0.000 1.029 104 G CA 0.700 45.308 45.100 -0.820 0.000 0.840 104 G HN 0.423 nan 8.290 nan 0.000 0.505 105 S N -0.779 114.615 115.700 -0.511 0.000 2.419 105 S HA -0.120 4.355 4.470 0.009 0.000 0.233 105 S C 1.932 176.292 174.600 -0.400 0.000 1.016 105 S CA 1.840 59.857 58.200 -0.306 0.000 0.974 105 S CB -0.369 62.762 63.200 -0.114 0.000 0.786 105 S HN 0.987 nan 8.310 nan 0.000 0.492 106 Y N 1.360 121.338 120.300 -0.537 0.000 2.509 106 Y HA 0.240 4.795 4.550 0.009 0.000 0.293 106 Y C 0.873 176.497 175.900 -0.460 0.000 1.133 106 Y CA -0.491 57.158 58.100 -0.752 0.000 1.283 106 Y CB -0.706 36.722 38.460 -1.721 0.000 1.001 106 Y HN -0.037 nan 8.280 nan 0.000 0.555 107 R N 1.290 121.304 120.500 -0.810 0.000 2.738 107 R HA 0.121 4.467 4.340 0.009 0.000 0.268 107 R C 0.686 176.803 176.300 -0.306 0.000 1.062 107 R CA 0.176 55.984 56.100 -0.486 0.000 1.158 107 R CB 0.393 30.385 30.300 -0.513 0.000 1.046 107 R HN 0.265 nan 8.270 nan 0.000 0.493 108 S N 1.780 117.336 115.700 -0.240 0.000 2.558 108 S HA 0.025 4.500 4.470 0.009 0.000 0.287 108 S C -1.355 173.107 174.600 -0.229 0.000 1.321 108 S CA -1.116 56.962 58.200 -0.203 0.000 1.048 108 S CB 0.450 63.558 63.200 -0.152 0.000 0.844 108 S HN 0.511 nan 8.310 nan 0.000 0.512 109 P HA 0.226 nan 4.420 nan 0.000 0.253 109 P C -0.036 177.017 177.300 -0.412 0.000 1.459 109 P CA -0.037 62.809 63.100 -0.423 0.000 0.908 109 P CB -0.024 31.221 31.700 -0.759 0.000 1.470 110 R N -0.345 120.015 120.500 -0.234 0.000 2.515 110 R HA 0.173 4.519 4.340 0.009 0.000 0.294 110 R C 1.512 177.828 176.300 0.026 0.000 1.021 110 R CA -0.179 55.871 56.100 -0.084 0.000 1.081 110 R CB 0.019 30.284 30.300 -0.059 0.000 1.263 110 R HN -0.009 nan 8.270 nan 0.000 0.557 111 V N 0.057 119.973 119.914 0.003 0.000 2.332 111 V HA -0.271 3.855 4.120 0.009 0.000 0.248 111 V C 1.967 178.178 176.094 0.195 0.000 1.055 111 V CA 2.219 64.571 62.300 0.086 0.000 1.038 111 V CB -0.321 31.513 31.823 0.018 0.000 0.651 111 V HN 0.383 nan 8.190 nan 0.000 0.450 112 T N 0.409 115.057 114.554 0.157 0.000 2.746 112 T HA -0.168 4.188 4.350 0.009 0.000 0.267 112 T C 1.895 176.720 174.700 0.208 0.000 1.039 112 T CA 1.653 63.857 62.100 0.173 0.000 1.142 112 T CB -0.344 68.613 68.868 0.149 0.000 0.866 112 T HN 0.298 nan 8.240 nan 0.000 0.444 113 L N 0.687 122.033 121.223 0.206 0.000 2.012 113 L HA -0.048 4.298 4.340 0.009 0.000 0.210 113 L C 2.138 179.223 176.870 0.359 0.000 1.073 113 L CA 1.749 56.719 54.840 0.217 0.000 0.748 113 L CB -0.829 41.306 42.059 0.127 0.000 0.891 113 L HN 0.489 nan 8.230 nan 0.000 0.431 114 W N 0.192 121.573 121.300 0.135 0.000 2.379 114 W HA -0.243 4.422 4.660 0.009 0.000 0.307 114 W C 2.164 178.762 176.519 0.132 0.000 1.200 114 W CA 1.526 58.954 57.345 0.139 0.000 1.297 114 W CB -0.195 29.333 29.460 0.113 0.000 1.140 114 W HN 0.330 nan 8.180 nan 0.000 0.507 115 N N 0.658 119.490 118.700 0.221 0.000 2.120 115 N HA -0.173 4.572 4.740 0.009 0.000 0.188 115 N C 1.704 177.238 175.510 0.041 0.000 1.024 115 N CA 1.975 55.080 53.050 0.092 0.000 0.852 115 N CB -1.044 37.538 38.487 0.159 0.000 1.003 115 N HN 0.029 nan 8.380 nan 0.000 0.424 116 V N 0.892 120.873 119.914 0.111 0.000 2.407 116 V HA -0.151 3.975 4.120 0.009 0.000 0.248 116 V C 2.388 178.486 176.094 0.007 0.000 1.055 116 V CA 1.966 64.325 62.300 0.098 0.000 1.049 116 V CB -1.241 30.696 31.823 0.191 0.000 0.662 116 V HN 0.365 nan 8.190 nan 0.000 0.455 117 G N -0.175 108.620 108.800 -0.009 0.000 2.446 117 G HA2 -0.221 3.745 3.960 0.009 0.000 0.217 117 G HA3 -0.221 3.745 3.960 0.009 0.000 0.217 117 G C 1.674 176.440 174.900 -0.223 0.000 1.168 117 G CA 1.224 46.202 45.100 -0.203 0.000 0.771 117 G HN 0.388 nan 8.290 nan 0.000 0.551 118 V N 1.513 121.260 119.914 -0.278 0.000 2.392 118 V HA -0.168 3.958 4.120 0.009 0.000 0.249 118 V C 2.812 178.889 176.094 -0.028 0.000 1.059 118 V CA 1.122 63.314 62.300 -0.181 0.000 1.051 118 V CB -0.345 31.360 31.823 -0.197 0.000 0.658 118 V HN 0.276 nan 8.190 nan 0.000 0.455 119 I N -0.248 120.300 120.570 -0.036 0.000 2.179 119 I HA -0.224 3.952 4.170 0.009 0.000 0.242 119 I C 2.350 178.451 176.117 -0.027 0.000 1.088 119 I CA 1.783 63.076 61.300 -0.012 0.000 1.357 119 I CB -0.995 37.005 38.000 0.000 0.000 1.051 119 I HN 0.258 nan 8.210 nan 0.000 0.409 120 I N -0.054 120.482 120.570 -0.056 0.000 2.208 120 I HA -0.350 3.826 4.170 0.009 0.000 0.245 120 I C 2.561 178.643 176.117 -0.058 0.000 1.097 120 I CA 1.315 62.565 61.300 -0.084 0.000 1.363 120 I CB -0.450 37.456 38.000 -0.156 0.000 1.051 120 I HN 0.087 nan 8.210 nan 0.000 0.413 121 F N 1.778 121.611 119.950 -0.196 0.000 2.095 121 F HA -0.224 4.309 4.527 0.010 0.000 0.298 121 F C 2.261 177.983 175.800 -0.131 0.000 1.104 121 F CA 1.558 59.449 58.000 -0.181 0.000 1.232 121 F CB -0.458 38.450 39.000 -0.154 0.000 0.987 121 F HN -0.080 nan 8.300 nan 0.000 0.475 122 I N -0.244 120.227 120.570 -0.165 0.000 2.179 122 I HA -0.336 3.840 4.170 0.009 0.000 0.242 122 I C 2.444 178.463 176.117 -0.163 0.000 1.088 122 I CA 1.262 62.426 61.300 -0.225 0.000 1.357 122 I CB -0.595 37.362 38.000 -0.072 0.000 1.051 122 I HN 0.138 nan 8.210 nan 0.000 0.409 123 L N -0.027 121.133 121.223 -0.104 0.000 2.083 123 L HA -0.198 4.148 4.340 0.009 0.000 0.209 123 L C 2.616 179.416 176.870 -0.115 0.000 1.083 123 L CA 1.507 56.300 54.840 -0.078 0.000 0.752 123 L CB -1.022 41.001 42.059 -0.059 0.000 0.899 123 L HN 0.283 nan 8.230 nan 0.000 0.433 124 T N 0.172 114.609 114.554 -0.195 0.000 2.746 124 T HA -0.124 4.232 4.350 0.009 0.000 0.267 124 T C 1.929 176.549 174.700 -0.133 0.000 1.039 124 T CA 1.239 63.163 62.100 -0.295 0.000 1.142 124 T CB -0.149 68.371 68.868 -0.580 0.000 0.866 124 T HN 0.207 nan 8.240 nan 0.000 0.444 125 I N 1.253 121.737 120.570 -0.143 0.000 2.252 125 I HA -0.137 4.038 4.170 0.009 0.000 0.245 125 I C 2.913 179.027 176.117 -0.005 0.000 1.102 125 I CA 1.000 62.242 61.300 -0.096 0.000 1.385 125 I CB -0.449 37.310 38.000 -0.402 0.000 1.064 125 I HN 0.195 nan 8.210 nan 0.000 0.414 126 A N 0.309 123.125 122.820 -0.007 0.000 1.930 126 A HA -0.170 4.155 4.320 0.009 0.000 0.217 126 A C 2.369 180.043 177.584 0.149 0.000 1.175 126 A CA 2.225 54.330 52.037 0.113 0.000 0.627 126 A CB -0.946 18.102 19.000 0.080 0.000 0.815 126 A HN 0.353 nan 8.150 nan 0.000 0.443 127 T N 0.254 114.857 114.554 0.083 0.000 2.708 127 T HA -0.010 4.346 4.350 0.009 0.000 0.266 127 T C 2.250 177.084 174.700 0.224 0.000 1.037 127 T CA 1.563 63.740 62.100 0.129 0.000 1.146 127 T CB -0.433 68.445 68.868 0.017 0.000 0.865 127 T HN 0.584 nan 8.240 nan 0.000 0.435 128 A N 1.282 124.208 122.820 0.178 0.000 1.933 128 A HA -0.042 4.284 4.320 0.009 0.000 0.218 128 A C 2.004 179.691 177.584 0.171 0.000 1.175 128 A CA 1.487 53.647 52.037 0.206 0.000 0.628 128 A CB -0.921 18.238 19.000 0.265 0.000 0.814 128 A HN 0.507 nan 8.150 nan 0.000 0.444 129 F N 0.842 120.806 119.950 0.023 0.000 2.051 129 F HA -0.155 4.377 4.527 0.009 0.000 0.296 129 F C 1.833 177.614 175.800 -0.030 0.000 1.122 129 F CA 1.793 59.788 58.000 -0.008 0.000 1.201 129 F CB -0.755 38.210 39.000 -0.058 0.000 0.978 129 F HN 0.135 nan 8.300 nan 0.000 0.472 130 L N 0.434 121.313 121.223 -0.574 0.000 2.042 130 L HA -0.175 4.170 4.340 0.009 0.000 0.210 130 L C 2.841 179.392 176.870 -0.532 0.000 1.076 130 L CA 1.489 55.909 54.840 -0.699 0.000 0.749 130 L CB -1.645 40.234 42.059 -0.300 0.000 0.893 130 L HN 0.423 nan 8.230 nan 0.000 0.432 131 G N -1.349 107.055 108.800 -0.660 0.000 2.418 131 G HA2 -0.335 3.631 3.960 0.009 0.000 0.217 131 G HA3 -0.335 3.631 3.960 0.009 0.000 0.217 131 G C 1.472 176.197 174.900 -0.291 0.000 1.158 131 G CA 0.542 45.023 45.100 -1.030 0.000 0.771 131 G HN 0.280 nan 8.290 nan 0.000 0.545 132 Y N 0.991 121.152 120.300 -0.231 0.000 2.224 132 Y HA -0.165 4.391 4.550 0.010 0.000 0.289 132 Y C 2.876 178.719 175.900 -0.095 0.000 1.146 132 Y CA 0.721 58.762 58.100 -0.099 0.000 1.182 132 Y CB -0.542 37.908 38.460 -0.016 0.000 0.983 132 Y HN 0.264 nan 8.280 nan 0.000 0.524 133 C N -1.326 117.911 119.300 -0.105 0.000 2.425 133 C HA -0.214 4.252 4.460 0.009 0.000 0.277 133 C C 2.927 177.938 174.990 0.035 0.000 1.280 133 C CA 1.113 60.095 59.018 -0.060 0.000 1.744 133 C CB -1.734 25.973 27.740 -0.055 0.000 1.989 133 C HN 0.712 nan 8.230 nan 0.000 0.491 134 C N 0.309 119.604 119.300 -0.009 0.000 2.409 134 C HA -0.064 4.402 4.460 0.009 0.000 0.284 134 C C 2.614 177.679 174.990 0.125 0.000 1.354 134 C CA 0.842 59.906 59.018 0.076 0.000 1.787 134 C CB -1.482 26.191 27.740 -0.113 0.000 1.900 134 C HN 0.568 nan 8.230 nan 0.000 0.520 135 V N -1.861 118.054 119.914 0.002 0.000 2.548 135 V HA -0.111 4.014 4.120 0.009 0.000 0.249 135 V C 1.148 177.348 176.094 0.177 0.000 1.055 135 V CA 1.166 63.462 62.300 -0.006 0.000 1.065 135 V CB -0.861 30.850 31.823 -0.185 0.000 0.681 135 V HN 0.583 nan 8.190 nan 0.000 0.462 136 Y N 0.703 121.016 120.300 0.022 0.000 3.057 136 Y HA -0.145 4.411 4.550 0.010 0.000 0.192 136 Y C 0.742 176.738 175.900 0.160 0.000 1.448 136 Y CA 0.298 58.441 58.100 0.071 0.000 1.065 136 Y CB -1.090 37.422 38.460 0.086 0.000 1.369 136 Y HN 0.269 nan 8.280 nan 0.000 0.460 137 G N 0.572 109.271 108.800 -0.169 0.000 2.671 137 G HA2 0.333 4.299 3.960 0.009 0.000 0.275 137 G HA3 0.333 4.299 3.960 0.009 0.000 0.275 137 G C 0.394 175.099 174.900 -0.326 0.000 1.368 137 G CA -0.109 44.906 45.100 -0.142 0.000 1.044 137 G HN 0.250 nan 8.290 nan 0.000 0.543 138 Q N -0.890 118.794 119.800 -0.193 0.000 2.084 138 Q HA -0.077 4.269 4.340 0.009 0.000 0.202 138 Q C 2.734 178.748 176.000 0.023 0.000 0.978 138 Q CA 1.153 56.917 55.803 -0.065 0.000 0.844 138 Q CB -0.243 28.506 28.738 0.019 0.000 0.898 138 Q HN 0.438 nan 8.270 nan 0.000 0.426 139 M N -0.002 119.560 119.600 -0.063 0.000 2.175 139 M HA -0.081 4.405 4.480 0.009 0.000 0.264 139 M C 2.155 178.457 176.300 0.002 0.000 1.063 139 M CA 1.066 56.375 55.300 0.016 0.000 1.119 139 M CB -1.003 31.621 32.600 0.041 0.000 1.377 139 M HN 0.013 nan 8.290 nan 0.000 0.415 140 S N -0.570 114.984 115.700 -0.244 0.000 2.348 140 S HA -0.192 4.284 4.470 0.009 0.000 0.221 140 S C 1.859 176.370 174.600 -0.148 0.000 1.033 140 S CA 1.622 59.679 58.200 -0.238 0.000 1.010 140 S CB -0.586 62.422 63.200 -0.321 0.000 0.891 140 S HN 0.574 nan 8.310 nan 0.000 0.442 141 H N -0.139 118.664 119.070 -0.444 0.000 2.267 141 H HA -0.138 4.424 4.556 0.009 0.000 0.297 141 H C 1.805 176.792 175.328 -0.569 0.000 1.080 141 H CA 2.128 57.815 56.048 -0.601 0.000 1.278 141 H CB -0.281 28.873 29.762 -1.013 0.000 1.365 141 H HN 0.472 nan 8.280 nan 0.000 0.489 142 W N 0.024 121.414 121.300 0.149 0.000 2.425 142 W HA 0.046 4.711 4.660 0.009 0.000 0.277 142 W C 2.732 179.334 176.519 0.138 0.000 1.231 142 W CA 0.692 58.127 57.345 0.150 0.000 1.248 142 W CB -0.345 29.184 29.460 0.115 0.000 1.117 142 W HN 0.318 nan 8.180 nan 0.000 0.568 143 G N 0.305 109.263 108.800 0.263 0.000 2.394 143 G HA2 -0.143 3.823 3.960 0.009 0.000 0.214 143 G HA3 -0.143 3.823 3.960 0.009 0.000 0.214 143 G C 1.694 176.832 174.900 0.397 0.000 1.176 143 G CA 1.166 46.452 45.100 0.310 0.000 0.786 143 G HN 0.259 nan 8.290 nan 0.000 0.533 144 A N 0.439 123.486 122.820 0.379 0.000 1.908 144 A HA -0.056 4.270 4.320 0.009 0.000 0.218 144 A C 2.522 180.359 177.584 0.422 0.000 1.181 144 A CA 2.565 54.923 52.037 0.536 0.000 0.627 144 A CB -1.044 18.146 19.000 0.317 0.000 0.818 144 A HN 0.304 nan 8.150 nan 0.000 0.445 145 T N -0.383 114.275 114.554 0.173 0.000 2.674 145 T HA -0.130 4.226 4.350 0.009 0.000 0.265 145 T C 1.912 176.851 174.700 0.398 0.000 1.039 145 T CA 1.723 63.973 62.100 0.250 0.000 1.150 145 T CB -0.518 68.426 68.868 0.128 0.000 0.864 145 T HN 0.158 nan 8.240 nan 0.000 0.427 146 V N 1.250 121.364 119.914 0.335 0.000 2.295 146 V HA -0.126 4.000 4.120 0.009 0.000 0.246 146 V C 2.396 178.601 176.094 0.185 0.000 1.049 146 V CA 1.536 63.994 62.300 0.263 0.000 1.024 146 V CB -0.601 31.356 31.823 0.223 0.000 0.648 146 V HN 0.463 nan 8.190 nan 0.000 0.447 147 I N 0.764 121.410 120.570 0.127 0.000 2.315 147 I HA -0.207 3.969 4.170 0.009 0.000 0.248 147 I C 2.679 178.893 176.117 0.161 0.000 1.117 147 I CA 1.889 63.163 61.300 -0.044 0.000 1.404 147 I CB -0.696 36.982 38.000 -0.537 0.000 1.071 147 I HN 0.495 nan 8.210 nan 0.000 0.419 148 T N -1.667 113.118 114.554 0.385 0.000 2.821 148 T HA -0.123 4.233 4.350 0.009 0.000 0.267 148 T C 1.730 176.673 174.700 0.405 0.000 1.046 148 T CA 1.071 63.480 62.100 0.515 0.000 1.139 148 T CB -0.479 68.769 68.868 0.633 0.000 0.871 148 T HN 0.194 nan 8.240 nan 0.000 0.454 149 N N 0.977 119.865 118.700 0.313 0.000 2.519 149 N HA 0.031 4.777 4.740 0.009 0.000 0.186 149 N C 1.486 177.063 175.510 0.111 0.000 1.062 149 N CA 0.250 53.420 53.050 0.199 0.000 0.910 149 N CB -0.464 38.172 38.487 0.249 0.000 0.958 149 N HN 0.226 nan 8.380 nan 0.000 0.445 150 L N -0.112 121.137 121.223 0.043 0.000 2.079 150 L HA -0.089 4.257 4.340 0.009 0.000 0.210 150 L C 1.401 178.100 176.870 -0.285 0.000 1.081 150 L CA 1.354 56.098 54.840 -0.161 0.000 0.752 150 L CB -0.873 40.993 42.059 -0.322 0.000 0.896 150 L HN 0.098 nan 8.230 nan 0.000 0.433 151 F N -1.115 118.874 119.950 0.066 0.000 2.604 151 F HA -0.077 4.456 4.527 0.009 0.000 0.298 151 F C 2.554 178.353 175.800 -0.002 0.000 1.131 151 F CA 0.786 58.803 58.000 0.028 0.000 1.457 151 F CB -0.965 38.053 39.000 0.030 0.000 1.095 151 F HN 0.187 nan 8.300 nan 0.000 0.574 152 S N -0.007 115.752 115.700 0.098 0.000 2.555 152 S HA -0.003 4.472 4.470 0.009 0.000 0.230 152 S C 1.983 176.592 174.600 0.015 0.000 0.978 152 S CA 0.562 58.789 58.200 0.046 0.000 0.934 152 S CB -0.487 62.733 63.200 0.033 0.000 0.766 152 S HN 0.236 nan 8.310 nan 0.000 0.533 153 A N 1.111 123.930 122.820 -0.002 0.000 2.167 153 A HA 0.393 4.718 4.320 0.009 0.000 0.214 153 A C 0.897 178.457 177.584 -0.040 0.000 1.151 153 A CA -0.086 51.935 52.037 -0.027 0.000 0.735 153 A CB -0.514 18.466 19.000 -0.032 0.000 0.802 153 A HN 0.618 nan 8.150 nan 0.000 0.467 154 I N 2.814 123.375 120.570 -0.015 0.000 2.517 154 I HA 0.099 4.274 4.170 0.009 0.000 0.285 154 I C -1.943 174.138 176.117 -0.060 0.000 1.106 154 I CA -1.718 59.571 61.300 -0.019 0.000 1.402 154 I CB 0.811 38.834 38.000 0.038 0.000 1.399 154 I HN 0.150 nan 8.210 nan 0.000 0.535 155 P HA 0.051 nan 4.420 nan 0.000 0.268 155 P C 0.262 177.409 177.300 -0.256 0.000 1.204 155 P CA 0.355 63.247 63.100 -0.346 0.000 0.768 155 P CB 0.702 32.102 31.700 -0.500 0.000 0.842 156 F N -0.505 119.447 119.950 0.004 0.000 2.535 156 F HA -0.358 4.175 4.527 0.010 0.000 0.738 156 F C 1.951 177.749 175.800 -0.003 0.000 0.485 156 F CA 1.637 59.636 58.000 -0.001 0.000 0.751 156 F CB -1.923 37.073 39.000 -0.007 0.000 1.610 156 F HN 0.214 nan 8.300 nan 0.000 0.275 157 V N -0.260 119.770 119.914 0.192 0.000 3.380 157 V HA 0.198 4.323 4.120 0.009 0.000 0.268 157 V C 2.067 178.192 176.094 0.052 0.000 1.168 157 V CA 1.494 63.846 62.300 0.086 0.000 1.156 157 V CB -1.139 30.709 31.823 0.042 0.000 0.785 157 V HN 0.759 nan 8.190 nan 0.000 0.487 158 G N 1.786 110.615 108.800 0.049 0.000 2.574 158 G HA2 -0.354 3.611 3.960 0.009 0.000 0.220 158 G HA3 -0.354 3.611 3.960 0.009 0.000 0.220 158 G C 1.408 176.327 174.900 0.032 0.000 1.173 158 G CA 1.479 46.604 45.100 0.042 0.000 0.772 158 G HN 0.574 nan 8.290 nan 0.000 0.585 159 N N 0.928 119.640 118.700 0.020 0.000 2.331 159 N HA -0.063 4.683 4.740 0.009 0.000 0.180 159 N C 1.559 177.061 175.510 -0.013 0.000 1.019 159 N CA 1.142 54.190 53.050 -0.005 0.000 0.881 159 N CB -0.171 38.329 38.487 0.022 0.000 0.972 159 N HN 0.286 nan 8.380 nan 0.000 0.435 160 D N 1.306 121.715 120.400 0.015 0.000 2.123 160 D HA 0.005 4.650 4.640 0.009 0.000 0.200 160 D C 2.137 178.461 176.300 0.039 0.000 0.976 160 D CA 0.368 54.380 54.000 0.022 0.000 0.831 160 D CB -0.092 40.712 40.800 0.007 0.000 0.974 160 D HN 0.269 nan 8.370 nan 0.000 0.469 161 I N 0.748 121.335 120.570 0.028 0.000 2.208 161 I HA -0.235 3.941 4.170 0.009 0.000 0.245 161 I C 2.407 178.578 176.117 0.089 0.000 1.097 161 I CA 0.712 62.064 61.300 0.086 0.000 1.363 161 I CB -0.249 37.785 38.000 0.057 0.000 1.051 161 I HN -0.108 nan 8.210 nan 0.000 0.413 162 V N 0.120 119.991 119.914 -0.071 0.000 2.343 162 V HA -0.248 3.878 4.120 0.009 0.000 0.247 162 V C 2.502 178.274 176.094 -0.537 0.000 1.051 162 V CA 2.086 64.165 62.300 -0.369 0.000 1.036 162 V CB -0.556 30.959 31.823 -0.513 0.000 0.654 162 V HN 0.368 nan 8.190 nan 0.000 0.451 163 S N -1.442 114.110 115.700 -0.247 0.000 2.402 163 S HA -0.218 4.258 4.470 0.009 0.000 0.229 163 S C 1.490 176.127 174.600 0.061 0.000 1.021 163 S CA 1.564 59.728 58.200 -0.059 0.000 0.974 163 S CB -0.398 62.826 63.200 0.040 0.000 0.800 163 S HN 0.801 nan 8.310 nan 0.000 0.484 164 W N 2.366 123.604 121.300 -0.102 0.000 2.381 164 W HA 0.025 4.690 4.660 0.009 0.000 0.301 164 W C 1.576 178.069 176.519 -0.044 0.000 1.205 164 W CA 0.845 58.151 57.345 -0.065 0.000 1.285 164 W CB -0.522 28.896 29.460 -0.069 0.000 1.133 164 W HN 0.170 nan 8.180 nan 0.000 0.521 165 L N -0.709 120.458 121.223 -0.094 0.000 2.017 165 L HA -0.229 4.116 4.340 0.009 0.000 0.208 165 L C 2.391 179.219 176.870 -0.071 0.000 1.073 165 L CA 1.370 56.092 54.840 -0.197 0.000 0.745 165 L CB -1.115 40.928 42.059 -0.026 0.000 0.894 165 L HN 0.067 nan 8.230 nan 0.000 0.432 166 W N 0.022 121.245 121.300 -0.128 0.000 2.381 166 W HA 0.053 4.719 4.660 0.009 0.000 0.301 166 W C 1.834 178.212 176.519 -0.235 0.000 1.205 166 W CA 1.171 58.406 57.345 -0.183 0.000 1.285 166 W CB -1.184 28.228 29.460 -0.081 0.000 1.133 166 W HN 0.371 nan 8.180 nan 0.000 0.521 167 G N 0.002 108.823 108.800 0.035 0.000 2.147 167 G HA2 0.060 4.026 3.960 0.009 0.000 0.244 167 G HA3 0.060 4.026 3.960 0.009 0.000 0.244 167 G C 0.414 175.270 174.900 -0.074 0.000 1.005 167 G CA 0.469 45.526 45.100 -0.071 0.000 0.713 167 G HN 0.753 nan 8.290 nan 0.000 0.515 168 G N -2.139 106.655 108.800 -0.010 0.000 2.435 168 G HA2 0.544 4.510 3.960 0.009 0.000 0.296 168 G HA3 0.544 4.510 3.960 0.009 0.000 0.296 168 G C 0.061 174.944 174.900 -0.029 0.000 1.240 168 G CA 0.189 45.186 45.100 -0.172 0.000 0.872 168 G HN 0.340 nan 8.290 nan 0.000 0.480 169 F N 1.726 121.781 119.950 0.176 0.000 2.743 169 F HA 0.435 4.967 4.527 0.009 0.000 0.297 169 F C 1.553 177.458 175.800 0.175 0.000 1.131 169 F CA 0.432 58.564 58.000 0.221 0.000 1.426 169 F CB 0.265 39.335 39.000 0.117 0.000 1.116 169 F HN 0.650 nan 8.300 nan 0.000 0.583 170 S N -2.457 113.238 115.700 -0.008 0.000 2.643 170 S HA 0.398 4.873 4.470 0.009 0.000 0.266 170 S C -1.031 172.995 174.600 -0.957 0.000 1.130 170 S CA -1.254 56.445 58.200 -0.835 0.000 0.817 170 S CB 0.673 63.651 63.200 -0.369 0.000 1.107 170 S HN -0.274 nan 8.310 nan 0.000 0.471 171 V N 3.025 122.167 119.914 -1.287 0.000 2.509 171 V HA 0.464 4.590 4.120 0.009 0.000 0.297 171 V C 0.787 176.620 176.094 -0.435 0.000 1.014 171 V CA 1.338 63.118 62.300 -0.867 0.000 1.127 171 V CB -0.579 30.706 31.823 -0.896 0.000 0.925 171 V HN 1.195 nan 8.190 nan 0.000 0.480 172 S N 3.272 118.767 115.700 -0.342 0.000 2.929 172 S HA 0.326 4.801 4.470 0.009 0.000 0.311 172 S C 0.740 175.181 174.600 -0.265 0.000 1.213 172 S CA -0.179 57.877 58.200 -0.239 0.000 0.908 172 S CB 0.974 64.074 63.200 -0.167 0.000 1.287 172 S HN 0.426 nan 8.310 nan 0.000 0.594 173 N N 2.829 121.395 118.700 -0.224 0.000 2.037 173 N HA -0.040 4.706 4.740 0.009 0.000 0.196 173 N C -0.784 174.612 175.510 -0.190 0.000 1.034 173 N CA 2.735 55.658 53.050 -0.211 0.000 0.861 173 N CB -1.075 37.316 38.487 -0.160 0.000 1.039 173 N HN 0.541 nan 8.380 nan 0.000 0.427 174 P HA -0.058 nan 4.420 nan 0.000 0.222 174 P C 0.741 177.900 177.300 -0.236 0.000 1.147 174 P CA 1.334 64.334 63.100 -0.166 0.000 0.790 174 P CB -0.146 31.467 31.700 -0.144 0.000 0.780 175 T N 0.422 114.786 114.554 -0.317 0.000 2.770 175 T HA -0.038 4.318 4.350 0.009 0.000 0.263 175 T C 1.909 176.243 174.700 -0.611 0.000 1.039 175 T CA 0.830 62.593 62.100 -0.561 0.000 1.142 175 T CB -0.476 68.047 68.868 -0.575 0.000 0.868 175 T HN -0.042 nan 8.240 nan 0.000 0.435 176 I N 2.007 122.379 120.570 -0.330 0.000 2.252 176 I HA -0.103 4.073 4.170 0.009 0.000 0.245 176 I C 2.553 178.694 176.117 0.040 0.000 1.102 176 I CA 1.244 62.478 61.300 -0.111 0.000 1.385 176 I CB -1.452 36.470 38.000 -0.129 0.000 1.064 176 I HN 0.355 nan 8.210 nan 0.000 0.414 177 Q N 0.622 120.411 119.800 -0.018 0.000 2.124 177 Q HA -0.193 4.153 4.340 0.009 0.000 0.202 177 Q C 2.312 178.388 176.000 0.127 0.000 0.977 177 Q CA 1.484 57.339 55.803 0.088 0.000 0.850 177 Q CB -0.239 28.508 28.738 0.016 0.000 0.901 177 Q HN 0.634 nan 8.270 nan 0.000 0.429 178 R N -0.475 120.040 120.500 0.024 0.000 2.093 178 R HA -0.042 4.303 4.340 0.009 0.000 0.224 178 R C 1.827 178.262 176.300 0.226 0.000 1.101 178 R CA 0.895 57.027 56.100 0.053 0.000 0.979 178 R CB -0.410 29.859 30.300 -0.052 0.000 0.877 178 R HN 0.048 nan 8.270 nan 0.000 0.441 179 F N 1.298 121.263 119.950 0.025 0.000 2.134 179 F HA -0.096 4.437 4.527 0.010 0.000 0.299 179 F C 2.164 178.027 175.800 0.106 0.000 1.097 179 F CA 0.376 58.387 58.000 0.019 0.000 1.264 179 F CB -1.035 37.941 39.000 -0.040 0.000 1.001 179 F HN -0.005 nan 8.300 nan 0.000 0.479 180 F N 0.531 120.633 119.950 0.252 0.000 2.186 180 F HA -0.040 4.492 4.527 0.009 0.000 0.299 180 F C 2.257 178.207 175.800 0.250 0.000 1.090 180 F CA 1.304 59.444 58.000 0.233 0.000 1.307 180 F CB -0.229 38.946 39.000 0.291 0.000 1.019 180 F HN -0.096 nan 8.300 nan 0.000 0.489 181 A N 0.551 123.329 122.820 -0.070 0.000 1.902 181 A HA -0.141 4.185 4.320 0.009 0.000 0.217 181 A C 1.976 179.500 177.584 -0.099 0.000 1.181 181 A CA 1.566 53.491 52.037 -0.187 0.000 0.623 181 A CB -0.994 17.973 19.000 -0.054 0.000 0.818 181 A HN 0.404 nan 8.150 nan 0.000 0.443 182 L N -0.931 120.300 121.223 0.015 0.000 2.109 182 L HA -0.088 4.257 4.340 0.009 0.000 0.207 182 L C 2.271 179.168 176.870 0.044 0.000 1.086 182 L CA 2.139 57.001 54.840 0.036 0.000 0.760 182 L CB -1.560 40.538 42.059 0.065 0.000 0.910 182 L HN 0.658 nan 8.230 nan 0.000 0.437 183 H N -1.834 117.208 119.070 -0.047 0.000 2.421 183 H HA -0.242 4.320 4.556 0.009 0.000 0.298 183 H C 2.157 177.469 175.328 -0.028 0.000 1.087 183 H CA 1.808 57.832 56.048 -0.041 0.000 1.330 183 H CB -0.161 29.602 29.762 0.001 0.000 1.388 183 H HN 0.401 nan 8.280 nan 0.000 0.526 184 Y N -0.617 119.518 120.300 -0.275 0.000 2.263 184 Y HA -0.125 4.431 4.550 0.010 0.000 0.292 184 Y C 2.471 178.343 175.900 -0.047 0.000 1.130 184 Y CA 0.662 58.617 58.100 -0.242 0.000 1.179 184 Y CB 0.111 38.363 38.460 -0.348 0.000 0.998 184 Y HN 0.237 nan 8.280 nan 0.000 0.532 185 L N -0.762 120.570 121.223 0.181 0.000 1.973 185 L HA -0.206 4.139 4.340 0.009 0.000 0.208 185 L C 2.203 179.171 176.870 0.162 0.000 1.073 185 L CA 1.463 56.416 54.840 0.188 0.000 0.746 185 L CB -0.687 41.411 42.059 0.066 0.000 0.891 185 L HN 0.108 nan 8.230 nan 0.000 0.433 186 V N 0.594 120.534 119.914 0.043 0.000 2.370 186 V HA -0.222 3.904 4.120 0.009 0.000 0.252 186 V C -0.317 175.747 176.094 -0.051 0.000 1.068 186 V CA 2.030 64.331 62.300 0.003 0.000 1.061 186 V CB -2.003 29.812 31.823 -0.013 0.000 0.656 186 V HN 0.376 nan 8.190 nan 0.000 0.455 187 P HA -0.133 nan 4.420 nan 0.000 0.218 187 P C 1.533 178.660 177.300 -0.289 0.000 1.148 187 P CA 1.517 64.448 63.100 -0.281 0.000 0.822 187 P CB -0.142 31.275 31.700 -0.472 0.000 0.784 188 F N -1.774 118.162 119.950 -0.023 0.000 2.367 188 F HA -0.016 4.517 4.527 0.010 0.000 0.298 188 F C 2.118 177.909 175.800 -0.016 0.000 1.094 188 F CA 0.696 58.688 58.000 -0.013 0.000 1.409 188 F CB -0.631 38.368 39.000 -0.001 0.000 1.064 188 F HN -0.151 nan 8.300 nan 0.000 0.528 189 I N -0.316 120.331 120.570 0.128 0.000 2.333 189 I HA -0.232 3.944 4.170 0.009 0.000 0.246 189 I C 2.181 178.317 176.117 0.031 0.000 1.106 189 I CA 1.059 62.403 61.300 0.072 0.000 1.411 189 I CB -0.348 37.681 38.000 0.049 0.000 1.082 189 I HN 0.060 nan 8.210 nan 0.000 0.420 190 I N 1.048 121.616 120.570 -0.004 0.000 2.208 190 I HA -0.315 3.860 4.170 0.009 0.000 0.245 190 I C 2.840 178.950 176.117 -0.012 0.000 1.097 190 I CA 1.436 62.720 61.300 -0.027 0.000 1.363 190 I CB -0.485 37.482 38.000 -0.056 0.000 1.051 190 I HN 0.191 nan 8.210 nan 0.000 0.413 191 A N 0.797 123.611 122.820 -0.011 0.000 1.883 191 A HA -0.225 4.101 4.320 0.009 0.000 0.217 191 A C 2.560 180.158 177.584 0.025 0.000 1.186 191 A CA 2.076 54.114 52.037 0.001 0.000 0.624 191 A CB -0.937 18.071 19.000 0.014 0.000 0.822 191 A HN 0.448 nan 8.150 nan 0.000 0.444 192 A N -1.045 121.801 122.820 0.044 0.000 1.908 192 A HA -0.147 4.178 4.320 0.009 0.000 0.218 192 A C 2.164 179.770 177.584 0.037 0.000 1.181 192 A CA 2.079 54.141 52.037 0.041 0.000 0.627 192 A CB -0.480 18.548 19.000 0.047 0.000 0.818 192 A HN 0.431 nan 8.150 nan 0.000 0.445 193 M N -0.525 119.094 119.600 0.031 0.000 2.229 193 M HA -0.069 4.416 4.480 0.009 0.000 0.264 193 M C 2.185 178.517 176.300 0.054 0.000 1.063 193 M CA 1.042 56.362 55.300 0.035 0.000 1.114 193 M CB -1.298 31.307 32.600 0.009 0.000 1.387 193 M HN 0.239 nan 8.290 nan 0.000 0.420 194 V N 0.554 120.490 119.914 0.037 0.000 2.343 194 V HA -0.259 3.866 4.120 0.009 0.000 0.247 194 V C 2.400 178.563 176.094 0.115 0.000 1.051 194 V CA 1.476 63.818 62.300 0.070 0.000 1.036 194 V CB -0.503 31.337 31.823 0.029 0.000 0.654 194 V HN 0.361 nan 8.190 nan 0.000 0.451 195 I N -0.796 119.810 120.570 0.059 0.000 2.208 195 I HA -0.329 3.847 4.170 0.009 0.000 0.245 195 I C 2.478 178.641 176.117 0.076 0.000 1.097 195 I CA 1.855 63.174 61.300 0.032 0.000 1.363 195 I CB -0.266 37.728 38.000 -0.009 0.000 1.051 195 I HN 0.294 nan 8.210 nan 0.000 0.413 196 M N -0.766 118.892 119.600 0.096 0.000 2.159 196 M HA -0.237 4.248 4.480 0.009 0.000 0.263 196 M C 2.400 178.808 176.300 0.180 0.000 1.063 196 M CA 1.625 56.995 55.300 0.117 0.000 1.110 196 M CB -0.671 31.989 32.600 0.101 0.000 1.374 196 M HN 0.250 nan 8.290 nan 0.000 0.411 197 H N 0.886 120.008 119.070 0.086 0.000 2.319 197 H HA -0.091 4.471 4.556 0.009 0.000 0.299 197 H C 1.746 177.162 175.328 0.148 0.000 1.092 197 H CA 1.868 57.983 56.048 0.112 0.000 1.302 197 H CB -0.200 29.621 29.762 0.099 0.000 1.373 197 H HN 0.261 nan 8.280 nan 0.000 0.497 198 L N -0.734 120.609 121.223 0.201 0.000 2.201 198 L HA -0.155 4.190 4.340 0.009 0.000 0.212 198 L C 2.538 179.583 176.870 0.292 0.000 1.105 198 L CA 1.082 56.048 54.840 0.210 0.000 0.775 198 L CB -0.332 41.863 42.059 0.226 0.000 0.913 198 L HN 0.364 nan 8.230 nan 0.000 0.440 199 M N -0.688 119.048 119.600 0.227 0.000 2.175 199 M HA -0.147 4.339 4.480 0.009 0.000 0.264 199 M C 2.469 178.873 176.300 0.172 0.000 1.063 199 M CA 1.805 57.239 55.300 0.224 0.000 1.119 199 M CB -0.330 32.357 32.600 0.145 0.000 1.377 199 M HN 0.303 nan 8.290 nan 0.000 0.415 200 A N 0.031 122.932 122.820 0.135 0.000 1.929 200 A HA -0.110 4.215 4.320 0.009 0.000 0.216 200 A C 2.043 179.692 177.584 0.107 0.000 1.176 200 A CA 1.078 53.188 52.037 0.122 0.000 0.628 200 A CB -0.719 18.357 19.000 0.126 0.000 0.816 200 A HN 0.446 nan 8.150 nan 0.000 0.444 201 L N -0.822 120.436 121.223 0.058 0.000 2.046 201 L HA -0.167 4.178 4.340 0.009 0.000 0.208 201 L C 2.286 179.188 176.870 0.053 0.000 1.077 201 L CA 2.822 57.685 54.840 0.038 0.000 0.747 201 L CB -0.813 41.243 42.059 -0.004 0.000 0.896 201 L HN 0.590 nan 8.230 nan 0.000 0.432 202 H N -0.097 118.943 119.070 -0.050 0.000 2.387 202 H HA -0.144 4.418 4.556 0.009 0.000 0.299 202 H C 2.138 177.358 175.328 -0.180 0.000 1.090 202 H CA 2.333 58.271 56.048 -0.183 0.000 1.332 202 H CB -0.237 29.314 29.762 -0.352 0.000 1.386 202 H HN 0.590 nan 8.280 nan 0.000 0.516 203 I N -2.540 117.980 120.570 -0.084 0.000 2.614 203 I HA -0.114 4.062 4.170 0.009 0.000 0.258 203 I C 1.042 176.859 176.117 -0.499 0.000 1.189 203 I CA 1.645 62.775 61.300 -0.285 0.000 1.462 203 I CB -0.290 37.526 38.000 -0.306 0.000 1.092 203 I HN 0.237 nan 8.210 nan 0.000 0.442 204 H N 0.916 119.944 119.070 -0.071 0.000 3.046 204 H HA 0.453 5.015 4.556 0.009 0.000 0.262 204 H C 1.146 176.414 175.328 -0.100 0.000 1.044 204 H CA 0.377 56.381 56.048 -0.074 0.000 1.209 204 H CB 0.768 30.506 29.762 -0.041 0.000 1.507 204 H HN 0.518 nan 8.280 nan 0.000 0.507 205 G N 0.598 109.365 108.800 -0.055 0.000 2.888 205 G HA2 -0.268 3.698 3.960 0.009 0.000 0.441 205 G HA3 -0.268 3.698 3.960 0.009 0.000 0.441 205 G C -0.149 174.744 174.900 -0.011 0.000 1.461 205 G CA -0.171 44.875 45.100 -0.090 0.000 0.897 205 G HN 0.296 nan 8.290 nan 0.000 0.547 206 S N -0.723 114.964 115.700 -0.021 0.000 2.603 206 S HA 0.630 5.105 4.470 0.009 0.000 0.268 206 S C 0.988 175.612 174.600 0.040 0.000 1.317 206 S CA 0.462 58.707 58.200 0.074 0.000 1.012 206 S CB 1.549 64.807 63.200 0.097 0.000 0.926 206 S HN 1.288 nan 8.310 nan 0.000 0.539 207 S N 0.950 116.752 115.700 0.171 0.000 2.623 207 S HA 0.492 4.968 4.470 0.009 0.000 0.278 207 S C -0.422 174.148 174.600 -0.050 0.000 1.148 207 S CA -0.822 57.434 58.200 0.093 0.000 1.028 207 S CB 0.126 63.424 63.200 0.162 0.000 1.145 207 S HN 0.909 nan 8.310 nan 0.000 0.523 208 N N -0.310 118.325 118.700 -0.108 0.000 2.610 208 N HA 0.335 5.081 4.740 0.009 0.000 0.264 208 N C -2.741 172.618 175.510 -0.252 0.000 1.348 208 N CA -1.542 51.220 53.050 -0.479 0.000 0.819 208 N CB 1.550 39.804 38.487 -0.388 0.000 1.521 208 N HN 0.277 nan 8.380 nan 0.000 0.497 209 P HA -0.068 nan 4.420 nan 0.000 0.223 209 P C 1.206 178.592 177.300 0.144 0.000 1.144 209 P CA 0.882 63.965 63.100 -0.029 0.000 0.783 209 P CB 0.344 32.049 31.700 0.008 0.000 0.771 210 L N -1.887 119.374 121.223 0.062 0.000 2.375 210 L HA 0.202 4.548 4.340 0.009 0.000 0.215 210 L C 1.895 178.871 176.870 0.177 0.000 1.108 210 L CA 0.886 55.819 54.840 0.154 0.000 0.830 210 L CB -1.029 41.131 42.059 0.168 0.000 0.959 210 L HN 0.091 nan 8.230 nan 0.000 0.457 211 G N 1.407 110.267 108.800 0.100 0.000 2.162 211 G HA2 -0.287 3.679 3.960 0.009 0.000 0.260 211 G HA3 -0.287 3.679 3.960 0.009 0.000 0.260 211 G C 0.352 175.269 174.900 0.029 0.000 0.976 211 G CA 0.641 45.783 45.100 0.070 0.000 0.655 211 G HN 0.465 nan 8.290 nan 0.000 0.533 212 I N -2.724 117.862 120.570 0.026 0.000 3.217 212 I HA 0.821 4.996 4.170 0.009 0.000 0.308 212 I C 0.744 176.843 176.117 -0.029 0.000 1.091 212 I CA -0.562 60.735 61.300 -0.006 0.000 1.013 212 I CB 1.350 39.350 38.000 -0.000 0.000 1.250 212 I HN 0.058 nan 8.210 nan 0.000 0.496 213 T N 1.069 115.600 114.554 -0.038 0.000 2.933 213 T HA 0.170 4.526 4.350 0.009 0.000 0.306 213 T C 0.950 175.617 174.700 -0.056 0.000 1.045 213 T CA 0.625 62.698 62.100 -0.046 0.000 1.143 213 T CB 0.322 69.165 68.868 -0.042 0.000 1.003 213 T HN 0.904 nan 8.240 nan 0.000 0.540 214 G N 3.672 112.431 108.800 -0.069 0.000 3.126 214 G HA2 0.018 3.983 3.960 0.009 0.000 0.224 214 G HA3 0.018 3.983 3.960 0.009 0.000 0.224 214 G C 1.342 176.196 174.900 -0.077 0.000 1.142 214 G CA -0.306 44.741 45.100 -0.088 0.000 0.759 214 G HN 0.690 nan 8.290 nan 0.000 0.550 215 N N 0.601 119.264 118.700 -0.062 0.000 2.443 215 N HA -0.050 4.695 4.740 0.009 0.000 0.184 215 N C 1.587 177.067 175.510 -0.050 0.000 1.037 215 N CA 0.585 53.602 53.050 -0.055 0.000 0.896 215 N CB 0.019 38.479 38.487 -0.045 0.000 0.959 215 N HN 0.244 nan 8.380 nan 0.000 0.442 216 L N -0.581 120.613 121.223 -0.049 0.000 2.509 216 L HA 0.157 4.503 4.340 0.009 0.000 0.222 216 L C -0.069 176.774 176.870 -0.046 0.000 1.123 216 L CA 0.625 55.439 54.840 -0.043 0.000 0.856 216 L CB 0.090 42.126 42.059 -0.039 0.000 0.985 216 L HN -0.093 nan 8.230 nan 0.000 0.456 217 D N 0.020 120.386 120.400 -0.055 0.000 2.584 217 D HA 0.189 4.834 4.640 0.009 0.000 0.238 217 D C -0.678 175.580 176.300 -0.070 0.000 1.302 217 D CA -0.340 53.624 54.000 -0.060 0.000 0.884 217 D CB 0.736 41.500 40.800 -0.060 0.000 1.456 217 D HN -0.168 nan 8.370 nan 0.000 0.528 218 R N 2.233 122.696 120.500 -0.063 0.000 2.604 218 R HA 0.716 5.061 4.340 0.009 0.000 0.287 218 R C 0.167 176.439 176.300 -0.045 0.000 0.970 218 R CA -0.874 55.190 56.100 -0.061 0.000 0.946 218 R CB 1.326 31.590 30.300 -0.059 0.000 1.127 218 R HN 0.489 nan 8.270 nan 0.000 0.473 219 I N -1.654 118.906 120.570 -0.016 0.000 2.608 219 I HA 0.531 4.707 4.170 0.009 0.000 0.295 219 I C -2.673 173.535 176.117 0.151 0.000 1.049 219 I CA -3.157 58.138 61.300 -0.009 0.000 1.063 219 I CB 2.430 40.278 38.000 -0.252 0.000 1.248 219 I HN 0.169 nan 8.210 nan 0.000 0.424 220 P HA 0.062 nan 4.420 nan 0.000 0.266 220 P C 0.419 177.950 177.300 0.386 0.000 1.193 220 P CA -0.202 63.048 63.100 0.250 0.000 0.770 220 P CB 0.578 32.428 31.700 0.250 0.000 0.836 221 M N 2.645 122.428 119.600 0.306 0.000 2.086 221 M HA -0.120 4.365 4.480 0.009 0.000 0.261 221 M C 0.817 177.354 176.300 0.396 0.000 1.067 221 M CA 1.615 57.137 55.300 0.371 0.000 1.116 221 M CB -0.987 31.745 32.600 0.221 0.000 1.348 221 M HN 0.328 nan 8.290 nan 0.000 0.407 222 H N 0.382 119.581 119.070 0.214 0.000 2.929 222 H HA 0.250 4.812 4.556 0.010 0.000 0.317 222 H C 0.704 176.094 175.328 0.104 0.000 1.031 222 H CA 0.714 56.857 56.048 0.158 0.000 1.466 222 H CB 0.452 30.284 29.762 0.116 0.000 1.482 222 H HN 0.621 nan 8.280 nan 0.000 0.561 223 S N 2.151 117.588 115.700 -0.438 0.000 2.512 223 S HA -0.309 4.167 4.470 0.009 0.000 0.252 223 S C 1.499 175.992 174.600 -0.178 0.000 1.147 223 S CA 0.922 58.873 58.200 -0.416 0.000 2.484 223 S CB -1.748 60.951 63.200 -0.835 0.000 0.785 223 S HN 0.719 nan 8.310 nan 0.000 0.482 224 Y N 1.144 121.380 120.300 -0.107 0.000 2.014 224 Y HA -0.160 4.396 4.550 0.009 0.000 0.272 224 Y C 2.267 177.925 175.900 -0.404 0.000 1.164 224 Y CA 2.449 60.363 58.100 -0.309 0.000 1.114 224 Y CB -0.505 37.664 38.460 -0.486 0.000 0.961 224 Y HN 0.464 nan 8.280 nan 0.000 0.489 225 F N -1.760 118.308 119.950 0.198 0.000 2.569 225 F HA -0.056 4.476 4.527 0.009 0.000 0.295 225 F C 2.064 177.918 175.800 0.089 0.000 1.115 225 F CA 0.139 58.210 58.000 0.118 0.000 1.450 225 F CB -0.270 38.783 39.000 0.089 0.000 1.107 225 F HN 0.017 nan 8.300 nan 0.000 0.563 226 I N -0.562 120.143 120.570 0.225 0.000 2.286 226 I HA -0.269 3.907 4.170 0.009 0.000 0.248 226 I C 2.076 178.122 176.117 -0.119 0.000 1.115 226 I CA 1.780 63.123 61.300 0.072 0.000 1.392 226 I CB -1.140 36.939 38.000 0.132 0.000 1.065 226 I HN 0.099 nan 8.210 nan 0.000 0.418 227 F N 0.833 120.794 119.950 0.018 0.000 2.416 227 F HA -0.035 4.498 4.527 0.009 0.000 0.296 227 F C 2.500 178.319 175.800 0.031 0.000 1.099 227 F CA 0.856 58.861 58.000 0.009 0.000 1.427 227 F CB -0.355 38.625 39.000 -0.034 0.000 1.079 227 F HN -0.031 nan 8.300 nan 0.000 0.536 228 K N 0.348 120.831 120.400 0.138 0.000 2.097 228 K HA -0.150 4.176 4.320 0.009 0.000 0.205 228 K C 1.436 178.132 176.600 0.162 0.000 1.050 228 K CA 1.573 57.928 56.287 0.112 0.000 0.938 228 K CB -0.076 32.390 32.500 -0.056 0.000 0.718 228 K HN 0.063 nan 8.250 nan 0.000 0.442 229 D N 0.855 121.325 120.400 0.117 0.000 2.178 229 D HA -0.146 4.500 4.640 0.009 0.000 0.202 229 D C 1.778 178.071 176.300 -0.012 0.000 0.974 229 D CA 0.583 54.631 54.000 0.080 0.000 0.841 229 D CB -0.034 40.795 40.800 0.049 0.000 0.953 229 D HN 0.122 nan 8.370 nan 0.000 0.478 230 L N 0.616 121.791 121.223 -0.080 0.000 2.131 230 L HA -0.138 4.207 4.340 0.009 0.000 0.210 230 L C 2.228 179.027 176.870 -0.118 0.000 1.092 230 L CA 1.077 55.774 54.840 -0.238 0.000 0.759 230 L CB -0.347 41.572 42.059 -0.232 0.000 0.903 230 L HN -0.132 nan 8.230 nan 0.000 0.435 231 V N -0.541 119.442 119.914 0.115 0.000 2.255 231 V HA -0.331 3.795 4.120 0.009 0.000 0.247 231 V C 2.595 178.795 176.094 0.177 0.000 1.051 231 V CA 2.299 64.730 62.300 0.219 0.000 1.018 231 V CB -1.284 30.706 31.823 0.279 0.000 0.641 231 V HN 0.729 nan 8.190 nan 0.000 0.445 232 T N -2.477 112.173 114.554 0.159 0.000 2.951 232 T HA -0.084 4.272 4.350 0.009 0.000 0.268 232 T C 1.805 176.577 174.700 0.120 0.000 1.073 232 T CA 1.254 63.441 62.100 0.146 0.000 1.134 232 T CB -0.273 68.698 68.868 0.172 0.000 0.884 232 T HN 0.215 nan 8.240 nan 0.000 0.479 233 V N 0.697 120.600 119.914 -0.018 0.000 2.295 233 V HA -0.067 4.059 4.120 0.009 0.000 0.246 233 V C 2.313 178.431 176.094 0.040 0.000 1.049 233 V CA 1.700 63.936 62.300 -0.107 0.000 1.024 233 V CB -0.833 30.769 31.823 -0.370 0.000 0.648 233 V HN 0.506 nan 8.190 nan 0.000 0.447 234 F N -1.042 118.985 119.950 0.129 0.000 2.186 234 F HA -0.141 4.391 4.527 0.008 0.000 0.299 234 F C 2.174 178.057 175.800 0.139 0.000 1.090 234 F CA 0.970 59.042 58.000 0.121 0.000 1.307 234 F CB -0.188 38.864 39.000 0.087 0.000 1.019 234 F HN 0.166 nan 8.300 nan 0.000 0.489 235 L N -0.397 121.017 121.223 0.318 0.000 2.109 235 L HA -0.160 4.186 4.340 0.009 0.000 0.207 235 L C 2.061 179.094 176.870 0.272 0.000 1.086 235 L CA 1.484 56.467 54.840 0.239 0.000 0.760 235 L CB -0.960 41.199 42.059 0.167 0.000 0.910 235 L HN 0.150 nan 8.230 nan 0.000 0.437 236 F N -0.298 119.749 119.950 0.162 0.000 2.102 236 F HA -0.250 4.282 4.527 0.009 0.000 0.298 236 F C 2.251 178.148 175.800 0.163 0.000 1.105 236 F CA 1.982 60.094 58.000 0.187 0.000 1.239 236 F CB -0.156 38.923 39.000 0.131 0.000 0.991 236 F HN 0.047 nan 8.300 nan 0.000 0.474 237 M N -0.054 119.744 119.600 0.330 0.000 2.117 237 M HA -0.199 4.287 4.480 0.009 0.000 0.262 237 M C 2.292 178.659 176.300 0.112 0.000 1.065 237 M CA 1.289 56.708 55.300 0.198 0.000 1.114 237 M CB -0.694 32.083 32.600 0.294 0.000 1.361 237 M HN 0.323 nan 8.290 nan 0.000 0.408 238 L N 1.151 122.471 121.223 0.163 0.000 1.989 238 L HA -0.224 4.121 4.340 0.009 0.000 0.211 238 L C 2.154 179.108 176.870 0.140 0.000 1.071 238 L CA 2.148 57.071 54.840 0.138 0.000 0.749 238 L CB -0.709 41.433 42.059 0.139 0.000 0.890 238 L HN 0.324 nan 8.230 nan 0.000 0.431 239 I N -0.336 120.330 120.570 0.160 0.000 2.315 239 I HA -0.292 3.883 4.170 0.009 0.000 0.248 239 I C 2.503 178.780 176.117 0.266 0.000 1.117 239 I CA 0.678 62.143 61.300 0.276 0.000 1.404 239 I CB -0.339 37.880 38.000 0.365 0.000 1.071 239 I HN 0.291 nan 8.210 nan 0.000 0.419 240 L N 1.374 122.490 121.223 -0.179 0.000 2.093 240 L HA -0.095 4.251 4.340 0.009 0.000 0.208 240 L C 2.535 179.331 176.870 -0.123 0.000 1.085 240 L CA 1.959 56.408 54.840 -0.652 0.000 0.755 240 L CB -0.801 40.671 42.059 -0.979 0.000 0.904 240 L HN 0.171 nan 8.230 nan 0.000 0.435 241 A N -0.689 122.159 122.820 0.047 0.000 1.930 241 A HA -0.141 4.185 4.320 0.009 0.000 0.217 241 A C 2.266 180.025 177.584 0.291 0.000 1.175 241 A CA 1.730 53.908 52.037 0.235 0.000 0.627 241 A CB -0.773 18.348 19.000 0.202 0.000 0.815 241 A HN 0.481 nan 8.150 nan 0.000 0.443 242 L N -2.127 119.248 121.223 0.254 0.000 2.046 242 L HA -0.189 4.157 4.340 0.009 0.000 0.208 242 L C 2.476 179.451 176.870 0.175 0.000 1.077 242 L CA 1.431 56.431 54.840 0.266 0.000 0.747 242 L CB -0.490 41.672 42.059 0.171 0.000 0.896 242 L HN 0.407 nan 8.230 nan 0.000 0.432 243 F N -1.175 118.853 119.950 0.130 0.000 2.163 243 F HA -0.148 4.384 4.527 0.008 0.000 0.297 243 F C 2.355 178.137 175.800 -0.031 0.000 1.094 243 F CA 1.022 59.072 58.000 0.084 0.000 1.290 243 F CB -0.565 38.514 39.000 0.132 0.000 1.017 243 F HN -0.267 nan 8.300 nan 0.000 0.483 244 V N -0.674 119.296 119.914 0.094 0.000 2.343 244 V HA -0.303 3.823 4.120 0.009 0.000 0.247 244 V C 1.940 177.844 176.094 -0.317 0.000 1.051 244 V CA 1.986 64.194 62.300 -0.154 0.000 1.036 244 V CB -0.628 31.034 31.823 -0.268 0.000 0.654 244 V HN 0.227 nan 8.190 nan 0.000 0.451 245 F N -2.415 117.464 119.950 -0.119 0.000 2.530 245 F HA 0.134 4.667 4.527 0.009 0.000 0.292 245 F C 1.910 177.489 175.800 -0.369 0.000 1.109 245 F CA 0.685 58.526 58.000 -0.264 0.000 1.450 245 F CB -0.150 38.576 39.000 -0.457 0.000 1.114 245 F HN 0.103 nan 8.300 nan 0.000 0.560 246 Y N -2.728 117.643 120.300 0.118 0.000 2.498 246 Y HA 0.243 4.799 4.550 0.010 0.000 0.259 246 Y C 1.196 177.051 175.900 -0.074 0.000 1.086 246 Y CA 0.087 58.192 58.100 0.009 0.000 1.287 246 Y CB 0.745 39.194 38.460 -0.018 0.000 1.146 246 Y HN -0.170 nan 8.280 nan 0.000 0.523 247 S N 0.571 116.282 115.700 0.017 0.000 2.593 247 S HA 0.182 4.657 4.470 0.009 0.000 0.178 247 S C -2.202 172.397 174.600 -0.003 0.000 1.114 247 S CA -0.892 57.285 58.200 -0.040 0.000 1.199 247 S CB 0.185 63.287 63.200 -0.164 0.000 1.564 247 S HN -0.011 nan 8.310 nan 0.000 0.407 248 P HA 0.005 nan 4.420 nan 0.000 0.228 248 P C 0.374 177.571 177.300 -0.172 0.000 1.151 248 P CA 0.884 63.745 63.100 -0.398 0.000 0.770 248 P CB 0.079 30.985 31.700 -1.322 0.000 0.786 249 N N -1.223 117.479 118.700 0.002 0.000 2.159 249 N HA 0.017 4.763 4.740 0.009 0.000 0.217 249 N C 1.330 176.957 175.510 0.194 0.000 1.223 249 N CA 0.504 53.656 53.050 0.170 0.000 0.896 249 N CB 0.123 38.749 38.487 0.232 0.000 1.064 249 N HN 0.209 nan 8.380 nan 0.000 0.518 250 T N -0.932 113.731 114.554 0.182 0.000 2.962 250 T HA 0.023 4.379 4.350 0.009 0.000 0.270 250 T C 1.748 176.559 174.700 0.185 0.000 1.088 250 T CA 0.707 62.909 62.100 0.170 0.000 1.127 250 T CB -0.165 68.795 68.868 0.153 0.000 0.883 250 T HN 0.104 nan 8.240 nan 0.000 0.493 251 L N 0.583 121.952 121.223 0.243 0.000 2.591 251 L HA 0.396 4.742 4.340 0.009 0.000 0.228 251 L C 1.633 178.680 176.870 0.294 0.000 1.133 251 L CA -0.238 54.743 54.840 0.234 0.000 0.880 251 L CB -0.330 41.890 42.059 0.269 0.000 1.033 251 L HN 0.399 nan 8.230 nan 0.000 0.450 252 G N -1.996 106.966 108.800 0.269 0.000 2.795 252 G HA2 0.307 4.272 3.960 0.009 0.000 0.267 252 G HA3 0.307 4.272 3.960 0.009 0.000 0.267 252 G C -1.487 173.579 174.900 0.276 0.000 1.362 252 G CA -0.379 44.892 45.100 0.287 0.000 1.048 252 G HN 0.161 nan 8.290 nan 0.000 0.547 253 H N -0.570 118.626 119.070 0.211 0.000 2.547 253 H HA 0.389 4.950 4.556 0.010 0.000 0.342 253 H C -1.648 173.811 175.328 0.218 0.000 1.048 253 H CA -1.902 54.256 56.048 0.185 0.000 1.204 253 H CB 2.851 32.712 29.762 0.165 0.000 1.493 253 H HN 0.138 nan 8.280 nan 0.000 0.511 254 P HA -0.141 nan 4.420 nan 0.000 0.219 254 P C 0.603 178.152 177.300 0.414 0.000 1.146 254 P CA 0.963 64.352 63.100 0.481 0.000 0.808 254 P CB 0.329 32.225 31.700 0.328 0.000 0.779 255 D N -1.462 119.151 120.400 0.355 0.000 2.263 255 D HA -0.111 4.535 4.640 0.009 0.000 0.208 255 D C 1.356 177.666 176.300 0.017 0.000 0.971 255 D CA 0.886 54.916 54.000 0.049 0.000 0.867 255 D CB -0.818 39.808 40.800 -0.291 0.000 0.929 255 D HN 0.061 nan 8.370 nan 0.000 0.492 256 N N -0.820 117.898 118.700 0.029 0.000 2.434 256 N HA -0.030 4.716 4.740 0.009 0.000 0.196 256 N C 0.026 175.544 175.510 0.013 0.000 1.183 256 N CA 0.159 53.179 53.050 -0.049 0.000 0.849 256 N CB -0.093 38.299 38.487 -0.158 0.000 0.992 256 N HN 0.274 nan 8.380 nan 0.000 0.460 257 Y N -0.787 119.659 120.300 0.242 0.000 2.507 257 Y HA 0.378 4.933 4.550 0.009 0.000 0.254 257 Y C -0.042 176.028 175.900 0.283 0.000 1.171 257 Y CA -0.219 58.096 58.100 0.358 0.000 1.238 257 Y CB 0.650 39.255 38.460 0.242 0.000 1.148 257 Y HN -0.066 nan 8.280 nan 0.000 0.525 258 I N 1.524 122.186 120.570 0.152 0.000 2.406 258 I HA 0.320 4.495 4.170 0.009 0.000 0.290 258 I C -2.558 173.296 176.117 -0.439 0.000 0.999 258 I CA -2.579 58.650 61.300 -0.119 0.000 1.124 258 I CB 1.709 39.685 38.000 -0.040 0.000 1.289 258 I HN -0.214 nan 8.210 nan 0.000 0.441 259 P HA -0.004 nan 4.420 nan 0.000 0.265 259 P C 0.272 177.312 177.300 -0.434 0.000 1.193 259 P CA -0.021 62.565 63.100 -0.856 0.000 0.765 259 P CB 0.464 31.765 31.700 -0.666 0.000 0.823 260 G N 2.481 110.970 108.800 -0.519 0.000 2.391 260 G HA2 0.047 4.013 3.960 0.009 0.000 0.234 260 G HA3 0.047 4.013 3.960 0.009 0.000 0.234 260 G C -0.124 174.589 174.900 -0.311 0.000 1.284 260 G CA 0.088 44.827 45.100 -0.602 0.000 0.873 260 G HN 0.519 nan 8.290 nan 0.000 0.549 261 N N 2.341 120.886 118.700 -0.259 0.000 2.504 261 N HA 0.345 5.090 4.740 0.009 0.000 0.280 261 N C -2.017 173.384 175.510 -0.182 0.000 1.052 261 N CA -2.224 50.741 53.050 -0.141 0.000 0.887 261 N CB 2.491 40.966 38.487 -0.020 0.000 1.323 261 N HN -0.003 nan 8.380 nan 0.000 0.509 262 P HA 0.016 nan 4.420 nan 0.000 0.225 262 P C 0.836 178.243 177.300 0.178 0.000 1.148 262 P CA 0.981 63.893 63.100 -0.313 0.000 0.779 262 P CB 0.398 31.990 31.700 -0.179 0.000 0.780 263 L N -2.869 118.439 121.223 0.141 0.000 2.590 263 L HA 0.163 4.509 4.340 0.009 0.000 0.227 263 L C 0.239 177.156 176.870 0.078 0.000 1.099 263 L CA 0.055 54.966 54.840 0.120 0.000 0.872 263 L CB 0.360 42.448 42.059 0.048 0.000 1.088 263 L HN -0.283 nan 8.230 nan 0.000 0.479 264 V N -0.271 119.708 119.914 0.108 0.000 2.482 264 V HA 0.268 4.394 4.120 0.009 0.000 0.295 264 V C -0.323 175.627 176.094 -0.240 0.000 1.026 264 V CA -0.375 61.892 62.300 -0.054 0.000 0.856 264 V CB 1.840 33.650 31.823 -0.021 0.000 1.001 264 V HN -0.001 nan 8.190 nan 0.000 0.424 265 T N 6.992 121.165 114.554 -0.636 0.000 2.733 265 T HA 0.422 4.778 4.350 0.009 0.000 0.294 265 T C -2.401 172.045 174.700 -0.424 0.000 0.956 265 T CA -1.014 60.464 62.100 -1.036 0.000 0.987 265 T CB 1.330 69.462 68.868 -1.227 0.000 0.920 265 T HN 0.415 nan 8.240 nan 0.000 0.470 266 P HA 0.187 nan 4.420 nan 0.000 0.266 266 P C 0.474 177.733 177.300 -0.068 0.000 1.195 266 P CA -0.224 62.818 63.100 -0.095 0.000 0.768 266 P CB 0.506 32.187 31.700 -0.032 0.000 0.838 267 A N 2.431 125.241 122.820 -0.017 0.000 2.067 267 A HA -0.105 4.220 4.320 0.009 0.000 0.219 267 A C 1.709 179.347 177.584 0.091 0.000 1.158 267 A CA 1.609 53.664 52.037 0.030 0.000 0.661 267 A CB -1.054 17.971 19.000 0.043 0.000 0.801 267 A HN 0.569 nan 8.150 nan 0.000 0.452 268 S N -0.595 115.166 115.700 0.102 0.000 2.710 268 S HA 0.252 4.728 4.470 0.009 0.000 0.224 268 S C 0.453 175.182 174.600 0.214 0.000 0.948 268 S CA -0.423 57.876 58.200 0.165 0.000 0.949 268 S CB -0.801 62.520 63.200 0.203 0.000 0.778 268 S HN 0.495 nan 8.310 nan 0.000 0.498 269 I N 2.352 122.985 120.570 0.106 0.000 2.683 269 I HA 0.165 4.340 4.170 0.009 0.000 0.286 269 I C -1.115 175.065 176.117 0.105 0.000 1.175 269 I CA 0.198 61.547 61.300 0.082 0.000 1.429 269 I CB 0.484 38.497 38.000 0.023 0.000 1.371 269 I HN 0.064 nan 8.210 nan 0.000 0.569 270 V N 7.693 127.698 119.914 0.151 0.000 2.777 270 V HA 0.366 4.492 4.120 0.009 0.000 0.306 270 V C -2.245 173.809 176.094 -0.065 0.000 1.112 270 V CA -1.230 61.072 62.300 0.003 0.000 0.917 270 V CB 1.672 33.511 31.823 0.027 0.000 1.018 270 V HN 0.675 nan 8.190 nan 0.000 0.426 271 P HA 0.259 nan 4.420 nan 0.000 0.271 271 P C -0.512 176.586 177.300 -0.338 0.000 1.244 271 P CA -0.423 62.454 63.100 -0.371 0.000 0.793 271 P CB 0.484 31.813 31.700 -0.619 0.000 0.984 272 E N 0.646 120.540 120.200 -0.509 0.000 2.413 272 E HA -0.061 4.294 4.350 0.009 0.000 0.263 272 E C 1.174 177.318 176.600 -0.760 0.000 1.015 272 E CA -0.046 55.911 56.400 -0.738 0.000 0.916 272 E CB -0.089 28.859 29.700 -1.254 0.000 0.947 272 E HN 0.544 nan 8.360 nan 0.000 0.440 273 W N 4.151 125.126 121.300 -0.541 0.000 2.304 273 W HA -0.371 4.296 4.660 0.011 0.000 0.315 273 W C 1.106 177.462 176.519 -0.270 0.000 1.233 273 W CA 1.551 58.696 57.345 -0.334 0.000 1.261 273 W CB -1.103 28.260 29.460 -0.162 0.000 1.150 273 W HN 0.764 nan 8.180 nan 0.000 0.494 274 Y N 0.150 119.760 120.300 -1.149 0.000 2.574 274 Y HA 0.109 4.665 4.550 0.009 0.000 0.294 274 Y C 2.225 177.941 175.900 -0.307 0.000 1.142 274 Y CA 0.955 58.527 58.100 -0.880 0.000 1.314 274 Y CB -1.465 36.152 38.460 -1.405 0.000 0.991 274 Y HN -0.044 nan 8.280 nan 0.000 0.555 275 L N -0.314 120.701 121.223 -0.346 0.000 2.616 275 L HA 0.119 4.464 4.340 0.009 0.000 0.229 275 L C 1.958 178.794 176.870 -0.057 0.000 1.110 275 L CA -0.034 54.752 54.840 -0.090 0.000 0.884 275 L CB -0.157 41.757 42.059 -0.242 0.000 1.115 275 L HN 0.258 nan 8.230 nan 0.000 0.481 276 L N 0.707 121.834 121.223 -0.161 0.000 2.043 276 L HA -0.185 4.160 4.340 0.009 0.000 0.212 276 L C -0.213 176.558 176.870 -0.164 0.000 1.075 276 L CA 1.778 56.550 54.840 -0.113 0.000 0.752 276 L CB -1.661 40.328 42.059 -0.116 0.000 0.891 276 L HN 0.258 nan 8.230 nan 0.000 0.432 277 P HA -0.153 nan 4.420 nan 0.000 0.216 277 P C 1.475 178.427 177.300 -0.579 0.000 1.153 277 P CA 1.487 64.156 63.100 -0.719 0.000 0.848 277 P CB -0.013 30.829 31.700 -1.430 0.000 0.787 278 F N -2.741 117.126 119.950 -0.138 0.000 2.259 278 F HA -0.122 4.411 4.527 0.010 0.000 0.298 278 F C 2.461 178.215 175.800 -0.078 0.000 1.088 278 F CA 0.770 58.700 58.000 -0.117 0.000 1.358 278 F CB -1.166 37.774 39.000 -0.100 0.000 1.040 278 F HN -0.108 nan 8.300 nan 0.000 0.505 279 Y N 1.196 121.465 120.300 -0.051 0.000 2.181 279 Y HA -0.177 4.379 4.550 0.009 0.000 0.288 279 Y C 2.304 178.148 175.900 -0.093 0.000 1.146 279 Y CA 0.958 59.011 58.100 -0.079 0.000 1.164 279 Y CB -0.731 37.669 38.460 -0.100 0.000 0.982 279 Y HN -0.020 nan 8.280 nan 0.000 0.515 280 A N 0.393 123.121 122.820 -0.154 0.000 1.930 280 A HA -0.121 4.205 4.320 0.009 0.000 0.217 280 A C 2.336 179.809 177.584 -0.185 0.000 1.175 280 A CA 1.746 53.639 52.037 -0.241 0.000 0.627 280 A CB -1.051 17.834 19.000 -0.193 0.000 0.815 280 A HN 0.564 nan 8.150 nan 0.000 0.443 281 I N -0.654 119.831 120.570 -0.143 0.000 2.142 281 I HA -0.259 3.916 4.170 0.009 0.000 0.240 281 I C 2.537 178.637 176.117 -0.029 0.000 1.078 281 I CA 1.618 62.885 61.300 -0.056 0.000 1.343 281 I CB -0.328 37.646 38.000 -0.043 0.000 1.046 281 I HN 0.455 nan 8.210 nan 0.000 0.405 282 L N 0.741 121.931 121.223 -0.055 0.000 2.042 282 L HA -0.238 4.107 4.340 0.009 0.000 0.210 282 L C 2.693 179.499 176.870 -0.106 0.000 1.076 282 L CA 1.617 56.420 54.840 -0.061 0.000 0.749 282 L CB -0.302 41.716 42.059 -0.067 0.000 0.893 282 L HN 0.085 nan 8.230 nan 0.000 0.432 283 R N -0.893 119.479 120.500 -0.212 0.000 2.241 283 R HA -0.083 4.262 4.340 0.009 0.000 0.224 283 R C 2.067 178.294 176.300 -0.122 0.000 1.101 283 R CA 1.162 57.124 56.100 -0.230 0.000 0.995 283 R CB -0.025 30.019 30.300 -0.428 0.000 0.870 283 R HN 0.396 nan 8.270 nan 0.000 0.463 284 S N -0.135 115.517 115.700 -0.079 0.000 2.496 284 S HA 0.107 4.583 4.470 0.009 0.000 0.224 284 S C 0.423 175.021 174.600 -0.004 0.000 0.996 284 S CA 0.323 58.508 58.200 -0.025 0.000 0.927 284 S CB 0.300 63.506 63.200 0.010 0.000 0.774 284 S HN 0.097 nan 8.310 nan 0.000 0.524 285 I N 3.626 124.190 120.570 -0.010 0.000 2.297 285 I HA 0.240 4.416 4.170 0.009 0.000 0.291 285 I C -1.951 174.161 176.117 -0.009 0.000 1.033 285 I CA -2.682 58.618 61.300 -0.000 0.000 1.253 285 I CB 0.696 38.698 38.000 0.004 0.000 1.396 285 I HN -0.058 nan 8.210 nan 0.000 0.476 286 P HA 0.037 nan 4.420 nan 0.000 0.279 286 P C -0.308 176.990 177.300 -0.003 0.000 1.451 286 P CA 0.407 63.504 63.100 -0.005 0.000 0.783 286 P CB 0.064 31.763 31.700 -0.002 0.000 1.490 287 D N -0.504 119.894 120.400 -0.004 0.000 2.896 287 D HA 0.142 4.787 4.640 0.009 0.000 0.241 287 D C 1.113 177.411 176.300 -0.004 0.000 1.188 287 D CA -0.760 53.237 54.000 -0.004 0.000 0.879 287 D CB 1.910 42.707 40.800 -0.005 0.000 1.553 287 D HN -0.321 nan 8.370 nan 0.000 0.515 288 K N 2.805 123.203 120.400 -0.002 0.000 1.987 288 K HA -0.184 4.141 4.320 0.009 0.000 0.216 288 K C 1.730 178.328 176.600 -0.004 0.000 1.051 288 K CA 1.375 57.662 56.287 -0.000 0.000 0.942 288 K CB -0.191 32.312 32.500 0.004 0.000 0.722 288 K HN 0.469 nan 8.250 nan 0.000 0.444 289 L N 1.625 122.841 121.223 -0.011 0.000 1.989 289 L HA -0.165 4.180 4.340 0.009 0.000 0.211 289 L C 2.147 179.015 176.870 -0.005 0.000 1.071 289 L CA 1.643 56.474 54.840 -0.015 0.000 0.749 289 L CB -0.482 41.559 42.059 -0.030 0.000 0.890 289 L HN 0.323 nan 8.230 nan 0.000 0.431 290 L N -0.752 120.467 121.223 -0.006 0.000 2.191 290 L HA -0.136 4.210 4.340 0.009 0.000 0.212 290 L C 2.467 179.342 176.870 0.008 0.000 1.103 290 L CA 1.057 55.895 54.840 -0.003 0.000 0.769 290 L CB -1.329 40.725 42.059 -0.008 0.000 0.908 290 L HN 0.514 nan 8.230 nan 0.000 0.438 291 G N 0.079 108.882 108.800 0.006 0.000 2.404 291 G HA2 -0.219 3.747 3.960 0.009 0.000 0.215 291 G HA3 -0.219 3.747 3.960 0.009 0.000 0.215 291 G C 1.670 176.582 174.900 0.020 0.000 1.174 291 G CA 1.036 46.140 45.100 0.007 0.000 0.780 291 G HN 0.333 nan 8.290 nan 0.000 0.537 292 V N -0.494 119.437 119.914 0.029 0.000 2.453 292 V HA 0.004 4.130 4.120 0.009 0.000 0.247 292 V C 2.571 178.770 176.094 0.175 0.000 1.048 292 V CA 1.345 63.686 62.300 0.068 0.000 1.049 292 V CB -0.443 31.421 31.823 0.069 0.000 0.672 292 V HN 0.370 nan 8.190 nan 0.000 0.457 293 I N 1.166 121.807 120.570 0.118 0.000 2.142 293 I HA -0.217 3.959 4.170 0.009 0.000 0.240 293 I C 2.793 179.000 176.117 0.149 0.000 1.078 293 I CA 2.280 63.656 61.300 0.126 0.000 1.343 293 I CB -0.804 37.223 38.000 0.046 0.000 1.046 293 I HN 0.336 nan 8.210 nan 0.000 0.405 294 T N 0.772 115.384 114.554 0.096 0.000 2.746 294 T HA -0.251 4.105 4.350 0.009 0.000 0.267 294 T C 1.871 176.730 174.700 0.265 0.000 1.039 294 T CA 1.547 63.717 62.100 0.116 0.000 1.142 294 T CB -0.254 68.642 68.868 0.046 0.000 0.866 294 T HN 0.345 nan 8.240 nan 0.000 0.444 295 M N -0.051 119.642 119.600 0.155 0.000 2.086 295 M HA -0.062 4.423 4.480 0.009 0.000 0.261 295 M C 1.779 178.114 176.300 0.058 0.000 1.067 295 M CA 1.795 57.150 55.300 0.091 0.000 1.116 295 M CB -0.279 32.276 32.600 -0.074 0.000 1.348 295 M HN 0.233 nan 8.290 nan 0.000 0.407 296 F N 0.227 120.215 119.950 0.062 0.000 2.234 296 F HA -0.089 4.444 4.527 0.010 0.000 0.299 296 F C 2.526 178.387 175.800 0.102 0.000 1.087 296 F CA 1.147 59.161 58.000 0.024 0.000 1.340 296 F CB -0.436 38.550 39.000 -0.024 0.000 1.031 296 F HN 0.261 nan 8.300 nan 0.000 0.500 297 A N -0.126 122.904 122.820 0.352 0.000 2.015 297 A HA -0.035 4.291 4.320 0.009 0.000 0.219 297 A C 2.310 180.190 177.584 0.494 0.000 1.163 297 A CA 1.317 53.568 52.037 0.357 0.000 0.646 297 A CB -1.047 18.129 19.000 0.294 0.000 0.806 297 A HN 0.300 nan 8.150 nan 0.000 0.448 298 A N -0.182 122.948 122.820 0.516 0.000 2.019 298 A HA -0.035 4.291 4.320 0.009 0.000 0.219 298 A C 2.032 179.858 177.584 0.403 0.000 1.164 298 A CA 1.487 53.759 52.037 0.392 0.000 0.644 298 A CB -0.438 18.694 19.000 0.219 0.000 0.805 298 A HN 0.523 nan 8.150 nan 0.000 0.449 299 I N -0.864 119.879 120.570 0.287 0.000 2.429 299 I HA -0.102 4.073 4.170 0.009 0.000 0.247 299 I C 2.105 178.315 176.117 0.155 0.000 1.099 299 I CA 0.593 62.033 61.300 0.233 0.000 1.422 299 I CB -0.234 37.822 38.000 0.095 0.000 1.112 299 I HN 0.232 nan 8.210 nan 0.000 0.430 300 L N 0.096 121.413 121.223 0.156 0.000 2.191 300 L HA -0.154 4.191 4.340 0.009 0.000 0.212 300 L C 2.561 179.467 176.870 0.060 0.000 1.103 300 L CA 0.623 55.529 54.840 0.110 0.000 0.769 300 L CB -0.570 41.565 42.059 0.127 0.000 0.908 300 L HN 0.139 nan 8.230 nan 0.000 0.438 301 V N 0.180 120.116 119.914 0.037 0.000 2.867 301 V HA -0.235 3.891 4.120 0.009 0.000 0.260 301 V C 2.322 178.190 176.094 -0.377 0.000 1.099 301 V CA 1.140 63.369 62.300 -0.119 0.000 1.122 301 V CB -0.098 31.655 31.823 -0.117 0.000 0.708 301 V HN 0.277 nan 8.190 nan 0.000 0.490 302 L N -0.500 120.534 121.223 -0.315 0.000 2.265 302 L HA -0.098 4.248 4.340 0.009 0.000 0.215 302 L C 2.132 179.109 176.870 0.178 0.000 1.117 302 L CA 1.799 56.542 54.840 -0.161 0.000 0.782 302 L CB -0.856 41.172 42.059 -0.051 0.000 0.914 302 L HN 0.325 nan 8.230 nan 0.000 0.441 303 L N -2.363 118.934 121.223 0.123 0.000 2.291 303 L HA -0.089 4.257 4.340 0.009 0.000 0.214 303 L C 2.298 179.332 176.870 0.274 0.000 1.120 303 L CA 0.169 55.153 54.840 0.240 0.000 0.799 303 L CB -0.343 41.825 42.059 0.181 0.000 0.925 303 L HN 0.055 nan 8.230 nan 0.000 0.446 304 V N -0.361 119.658 119.914 0.174 0.000 3.129 304 V HA -0.135 3.991 4.120 0.009 0.000 0.259 304 V C 2.207 178.391 176.094 0.150 0.000 1.116 304 V CA 0.589 63.042 62.300 0.255 0.000 1.127 304 V CB 0.298 32.209 31.823 0.146 0.000 0.742 304 V HN 0.256 nan 8.190 nan 0.000 0.474 305 L N 1.510 122.707 121.223 -0.043 0.000 2.043 305 L HA -0.080 4.266 4.340 0.009 0.000 0.212 305 L C -0.277 176.404 176.870 -0.316 0.000 1.075 305 L CA 2.570 57.232 54.840 -0.297 0.000 0.752 305 L CB -1.694 39.938 42.059 -0.712 0.000 0.891 305 L HN 0.289 nan 8.230 nan 0.000 0.432 306 P HA -0.139 nan 4.420 nan 0.000 0.222 306 P C 1.098 178.067 177.300 -0.551 0.000 1.147 306 P CA 1.543 64.387 63.100 -0.427 0.000 0.790 306 P CB -0.051 31.196 31.700 -0.754 0.000 0.780 307 F N -1.748 118.208 119.950 0.010 0.000 2.582 307 F HA 0.059 4.592 4.527 0.010 0.000 0.290 307 F C 2.179 177.968 175.800 -0.018 0.000 1.115 307 F CA 1.019 59.020 58.000 0.001 0.000 1.445 307 F CB -1.468 37.535 39.000 0.005 0.000 1.126 307 F HN -0.117 nan 8.300 nan 0.000 0.574 308 T N -3.249 111.359 114.554 0.091 0.000 3.081 308 T HA -0.035 4.321 4.350 0.009 0.000 0.255 308 T C 0.497 175.169 174.700 -0.047 0.000 1.113 308 T CA 0.151 62.260 62.100 0.015 0.000 1.082 308 T CB -0.347 68.511 68.868 -0.018 0.000 0.939 308 T HN -0.030 nan 8.240 nan 0.000 0.506 309 D N 1.447 121.820 120.400 -0.045 0.000 2.339 309 D HA 0.190 4.836 4.640 0.009 0.000 0.241 309 D C 0.923 177.209 176.300 -0.023 0.000 1.183 309 D CA -0.611 53.366 54.000 -0.039 0.000 0.859 309 D CB 0.782 41.608 40.800 0.043 0.000 1.067 309 D HN 0.003 nan 8.370 nan 0.000 0.484 310 R N 2.101 122.584 120.500 -0.027 0.000 2.317 310 R HA 0.060 4.405 4.340 0.009 0.000 0.208 310 R C 0.796 177.091 176.300 -0.007 0.000 0.914 310 R CA -0.154 55.937 56.100 -0.014 0.000 1.060 310 R CB -0.558 29.734 30.300 -0.013 0.000 1.015 310 R HN 0.319 nan 8.270 nan 0.000 0.498 311 S N 0.457 116.153 115.700 -0.007 0.000 2.558 311 S HA -0.007 4.469 4.470 0.009 0.000 0.287 311 S C 1.260 175.858 174.600 -0.005 0.000 1.321 311 S CA -0.177 58.031 58.200 0.015 0.000 1.048 311 S CB 0.957 64.169 63.200 0.019 0.000 0.844 311 S HN 0.026 nan 8.310 nan 0.000 0.512 312 V N 4.932 124.851 119.914 0.009 0.000 3.649 312 V HA 0.207 4.333 4.120 0.009 0.000 0.275 312 V C 0.418 176.482 176.094 -0.050 0.000 1.281 312 V CA 0.878 63.166 62.300 -0.020 0.000 1.143 312 V CB 0.291 32.110 31.823 -0.005 0.000 0.892 312 V HN 0.709 nan 8.190 nan 0.000 0.441 313 V N -0.289 119.598 119.914 -0.045 0.000 2.823 313 V HA 0.624 4.750 4.120 0.009 0.000 0.312 313 V C -0.372 175.688 176.094 -0.057 0.000 1.072 313 V CA -1.075 61.190 62.300 -0.058 0.000 0.937 313 V CB 1.948 33.725 31.823 -0.078 0.000 1.013 313 V HN 0.337 nan 8.190 nan 0.000 0.430 314 R N 3.485 123.943 120.500 -0.069 0.000 2.297 314 R HA 0.689 5.034 4.340 0.009 0.000 0.308 314 R C 0.201 176.450 176.300 -0.085 0.000 1.029 314 R CA 0.841 56.870 56.100 -0.118 0.000 0.929 314 R CB 0.741 30.960 30.300 -0.135 0.000 1.046 314 R HN 2.285 nan 8.270 nan 0.000 0.461 315 G N 2.867 111.573 108.800 -0.157 0.000 2.663 315 G HA2 -0.212 3.753 3.960 0.009 0.000 0.686 315 G HA3 -0.212 3.753 3.960 0.009 0.000 0.686 315 G C -0.457 174.265 174.900 -0.298 0.000 1.246 315 G CA -0.522 44.461 45.100 -0.196 0.000 0.795 315 G HN 0.673 nan 8.290 nan 0.000 0.627 316 N N -0.346 117.967 118.700 -0.645 0.000 2.336 316 N HA 0.050 4.796 4.740 0.009 0.000 0.189 316 N C 2.328 177.520 175.510 -0.531 0.000 1.113 316 N CA 1.074 53.710 53.050 -0.691 0.000 0.858 316 N CB 0.025 37.768 38.487 -1.239 0.000 0.970 316 N HN 0.609 nan 8.380 nan 0.000 0.471 317 T N 0.145 114.403 114.554 -0.494 0.000 2.721 317 T HA -0.141 4.215 4.350 0.009 0.000 0.268 317 T C 0.738 175.131 174.700 -0.511 0.000 1.038 317 T CA 1.326 63.131 62.100 -0.492 0.000 1.145 317 T CB -0.269 68.165 68.868 -0.724 0.000 0.858 317 T HN 0.310 nan 8.240 nan 0.000 0.459 318 F N 0.745 120.746 119.950 0.085 0.000 2.772 318 F HA 0.375 4.908 4.527 0.009 0.000 0.302 318 F C 0.375 176.315 175.800 0.234 0.000 1.136 318 F CA -0.569 57.529 58.000 0.163 0.000 1.322 318 F CB 0.285 39.384 39.000 0.165 0.000 0.967 318 F HN -0.226 nan 8.300 nan 0.000 0.513 319 K N 0.557 121.085 120.400 0.214 0.000 2.575 319 K HA 0.330 4.656 4.320 0.009 0.000 0.236 319 K C 0.642 177.301 176.600 0.098 0.000 0.976 319 K CA -0.292 56.092 56.287 0.160 0.000 0.985 319 K CB 2.346 34.926 32.500 0.134 0.000 1.198 319 K HN -0.053 nan 8.250 nan 0.000 0.464 320 V N 2.197 122.165 119.914 0.090 0.000 2.252 320 V HA -0.306 3.820 4.120 0.009 0.000 0.249 320 V C 1.955 178.128 176.094 0.132 0.000 1.056 320 V CA 1.728 64.087 62.300 0.099 0.000 1.022 320 V CB -0.316 31.535 31.823 0.046 0.000 0.641 320 V HN 0.689 nan 8.190 nan 0.000 0.445 321 L N -0.250 121.040 121.223 0.110 0.000 2.046 321 L HA -0.095 4.251 4.340 0.009 0.000 0.208 321 L C 2.586 179.670 176.870 0.357 0.000 1.077 321 L CA 1.951 56.914 54.840 0.206 0.000 0.747 321 L CB -1.768 40.412 42.059 0.202 0.000 0.896 321 L HN 0.339 nan 8.230 nan 0.000 0.432 322 S N -0.388 115.455 115.700 0.238 0.000 2.383 322 S HA -0.156 4.320 4.470 0.009 0.000 0.227 322 S C 1.952 176.690 174.600 0.230 0.000 1.026 322 S CA 1.071 59.401 58.200 0.218 0.000 0.981 322 S CB 0.008 63.240 63.200 0.053 0.000 0.818 322 S HN 0.394 nan 8.310 nan 0.000 0.472 323 K N 0.247 120.757 120.400 0.183 0.000 2.057 323 K HA -0.067 4.259 4.320 0.009 0.000 0.207 323 K C 1.809 178.687 176.600 0.463 0.000 1.049 323 K CA 1.367 57.814 56.287 0.266 0.000 0.931 323 K CB -0.278 32.396 32.500 0.289 0.000 0.714 323 K HN 0.342 nan 8.250 nan 0.000 0.440 324 F N 0.392 120.479 119.950 0.227 0.000 2.113 324 F HA -0.145 4.386 4.527 0.007 0.000 0.297 324 F C 1.633 177.486 175.800 0.087 0.000 1.103 324 F CA 1.435 59.508 58.000 0.121 0.000 1.248 324 F CB -0.123 38.794 39.000 -0.139 0.000 0.999 324 F HN -0.096 nan 8.300 nan 0.000 0.475 325 F N -1.160 118.994 119.950 0.340 0.000 2.407 325 F HA -0.108 4.426 4.527 0.012 0.000 0.299 325 F C 2.123 177.971 175.800 0.080 0.000 1.097 325 F CA 0.815 58.948 58.000 0.222 0.000 1.422 325 F CB -0.681 38.521 39.000 0.337 0.000 1.067 325 F HN 0.079 nan 8.300 nan 0.000 0.539 326 F N -0.013 119.993 119.950 0.092 0.000 2.134 326 F HA -0.208 4.324 4.527 0.008 0.000 0.299 326 F C 1.780 177.341 175.800 -0.397 0.000 1.097 326 F CA 1.585 59.450 58.000 -0.225 0.000 1.264 326 F CB -0.665 38.145 39.000 -0.317 0.000 1.001 326 F HN -0.108 nan 8.300 nan 0.000 0.479 327 F N -0.208 119.713 119.950 -0.049 0.000 2.325 327 F HA -0.139 4.397 4.527 0.015 0.000 0.299 327 F C 2.260 177.941 175.800 -0.198 0.000 1.090 327 F CA 0.286 58.172 58.000 -0.191 0.000 1.392 327 F CB -0.401 38.628 39.000 0.048 0.000 1.053 327 F HN -0.048 nan 8.300 nan 0.000 0.521 328 I N -0.361 120.160 120.570 -0.083 0.000 2.142 328 I HA -0.332 3.843 4.170 0.009 0.000 0.240 328 I C 2.443 178.483 176.117 -0.127 0.000 1.078 328 I CA 1.657 62.918 61.300 -0.064 0.000 1.343 328 I CB -1.231 36.770 38.000 0.003 0.000 1.046 328 I HN 0.134 nan 8.210 nan 0.000 0.405 329 F N 1.574 121.244 119.950 -0.466 0.000 2.065 329 F HA -0.245 4.287 4.527 0.009 0.000 0.298 329 F C 2.526 177.987 175.800 -0.564 0.000 1.112 329 F CA 1.745 59.327 58.000 -0.697 0.000 1.212 329 F CB -0.571 37.546 39.000 -1.471 0.000 0.975 329 F HN -0.182 nan 8.300 nan 0.000 0.476 330 V N 0.117 119.566 119.914 -0.775 0.000 2.255 330 V HA -0.348 3.777 4.120 0.009 0.000 0.247 330 V C 2.321 178.074 176.094 -0.569 0.000 1.051 330 V CA 2.398 64.231 62.300 -0.778 0.000 1.018 330 V CB -0.914 30.373 31.823 -0.893 0.000 0.641 330 V HN 0.367 nan 8.190 nan 0.000 0.445 331 F N 0.120 119.942 119.950 -0.213 0.000 2.293 331 F HA -0.122 4.410 4.527 0.008 0.000 0.300 331 F C 2.436 178.137 175.800 -0.165 0.000 1.086 331 F CA 1.463 59.379 58.000 -0.140 0.000 1.375 331 F CB -0.353 38.590 39.000 -0.094 0.000 1.045 331 F HN 0.215 nan 8.300 nan 0.000 0.516 332 N N 0.325 118.970 118.700 -0.091 0.000 2.270 332 N HA -0.210 4.536 4.740 0.009 0.000 0.181 332 N C 1.975 177.385 175.510 -0.167 0.000 1.016 332 N CA 0.854 53.841 53.050 -0.106 0.000 0.870 332 N CB -0.232 38.181 38.487 -0.124 0.000 0.979 332 N HN 0.327 nan 8.380 nan 0.000 0.431 333 F N 1.361 121.022 119.950 -0.482 0.000 2.146 333 F HA -0.123 4.409 4.527 0.008 0.000 0.298 333 F C 2.218 177.817 175.800 -0.335 0.000 1.096 333 F CA 0.845 58.553 58.000 -0.487 0.000 1.275 333 F CB -0.012 38.586 39.000 -0.669 0.000 1.008 333 F HN -0.177 nan 8.300 nan 0.000 0.480 334 V N 0.631 120.419 119.914 -0.210 0.000 2.358 334 V HA -0.290 3.836 4.120 0.009 0.000 0.246 334 V C 2.374 178.354 176.094 -0.190 0.000 1.047 334 V CA 1.516 63.701 62.300 -0.192 0.000 1.035 334 V CB -0.682 31.131 31.823 -0.016 0.000 0.658 334 V HN 0.405 nan 8.190 nan 0.000 0.452 335 L N -0.421 120.724 121.223 -0.129 0.000 2.046 335 L HA -0.136 4.210 4.340 0.009 0.000 0.208 335 L C 2.418 179.187 176.870 -0.169 0.000 1.077 335 L CA 1.987 56.762 54.840 -0.107 0.000 0.747 335 L CB -0.640 41.389 42.059 -0.049 0.000 0.896 335 L HN 0.281 nan 8.230 nan 0.000 0.432 336 L N 0.485 121.562 121.223 -0.243 0.000 2.079 336 L HA -0.108 4.238 4.340 0.009 0.000 0.210 336 L C 2.626 179.298 176.870 -0.329 0.000 1.081 336 L CA 1.937 56.603 54.840 -0.291 0.000 0.752 336 L CB -1.727 40.088 42.059 -0.406 0.000 0.896 336 L HN 0.297 nan 8.230 nan 0.000 0.433 337 G N -1.838 106.720 108.800 -0.404 0.000 2.402 337 G HA2 -0.311 3.654 3.960 0.009 0.000 0.216 337 G HA3 -0.311 3.654 3.960 0.009 0.000 0.216 337 G C 1.510 176.296 174.900 -0.189 0.000 1.162 337 G CA 0.734 45.641 45.100 -0.322 0.000 0.777 337 G HN 0.398 nan 8.290 nan 0.000 0.539 338 Q N 0.262 119.956 119.800 -0.176 0.000 2.119 338 Q HA -0.032 4.313 4.340 0.009 0.000 0.201 338 Q C 2.424 178.309 176.000 -0.191 0.000 0.972 338 Q CA 0.915 56.626 55.803 -0.154 0.000 0.847 338 Q CB -0.300 28.360 28.738 -0.130 0.000 0.903 338 Q HN 0.366 nan 8.270 nan 0.000 0.433 339 I N 0.069 120.529 120.570 -0.183 0.000 2.208 339 I HA -0.157 4.018 4.170 0.009 0.000 0.245 339 I C 2.180 178.202 176.117 -0.159 0.000 1.097 339 I CA 1.642 62.826 61.300 -0.192 0.000 1.363 339 I CB -1.866 36.062 38.000 -0.119 0.000 1.051 339 I HN 0.386 nan 8.210 nan 0.000 0.413 340 G N 0.534 109.272 108.800 -0.103 0.000 2.450 340 G HA2 -0.182 3.784 3.960 0.009 0.000 0.220 340 G HA3 -0.182 3.784 3.960 0.009 0.000 0.220 340 G C 1.679 176.625 174.900 0.077 0.000 1.130 340 G CA 0.860 45.993 45.100 0.055 0.000 0.760 340 G HN 0.514 nan 8.290 nan 0.000 0.557 341 A N -1.055 121.726 122.820 -0.065 0.000 2.208 341 A HA 0.345 4.671 4.320 0.009 0.000 0.209 341 A C 1.216 178.697 177.584 -0.172 0.000 1.161 341 A CA 0.309 52.284 52.037 -0.104 0.000 0.782 341 A CB -0.316 18.618 19.000 -0.111 0.000 0.816 341 A HN 0.363 nan 8.150 nan 0.000 0.477 342 C N -0.612 118.552 119.300 -0.225 0.000 2.352 342 C HA 0.485 4.951 4.460 0.009 0.000 0.387 342 C C 0.669 175.540 174.990 -0.199 0.000 1.294 342 C CA -0.942 57.904 59.018 -0.286 0.000 2.137 342 C CB 0.221 27.561 27.740 -0.667 0.000 2.146 342 C HN 0.595 nan 8.230 nan 0.000 0.559 343 H N -0.451 118.631 119.070 0.019 0.000 2.508 343 H HA 0.217 4.778 4.556 0.009 0.000 0.358 343 H C -0.415 174.981 175.328 0.113 0.000 1.212 343 H CA -0.119 55.978 56.048 0.081 0.000 1.356 343 H CB 0.719 30.538 29.762 0.096 0.000 1.525 343 H HN 0.321 nan 8.280 nan 0.000 0.578 344 V N 2.892 122.922 119.914 0.192 0.000 2.242 344 V HA 0.040 4.166 4.120 0.009 0.000 0.242 344 V C 0.287 176.465 176.094 0.140 0.000 1.240 344 V CA 0.471 62.845 62.300 0.123 0.000 1.211 344 V CB -1.210 30.650 31.823 0.062 0.000 1.338 344 V HN 0.604 nan 8.190 nan 0.000 0.499 345 E N 2.005 122.318 120.200 0.188 0.000 2.317 345 E HA 0.405 4.761 4.350 0.009 0.000 0.270 345 E C 0.637 177.239 176.600 0.003 0.000 0.885 345 E CA -0.879 55.581 56.400 0.101 0.000 0.760 345 E CB 2.633 32.405 29.700 0.121 0.000 1.227 345 E HN 0.067 nan 8.360 nan 0.000 0.434 346 V N 3.273 123.156 119.914 -0.053 0.000 2.255 346 V HA -0.316 3.810 4.120 0.009 0.000 0.258 346 V C -0.637 175.384 176.094 -0.121 0.000 1.069 346 V CA 2.815 65.066 62.300 -0.081 0.000 1.082 346 V CB -1.276 30.498 31.823 -0.082 0.000 0.707 346 V HN 0.799 nan 8.190 nan 0.000 0.466 347 P HA -0.181 nan 4.420 nan 0.000 0.215 347 P C 1.527 178.755 177.300 -0.120 0.000 1.157 347 P CA 1.960 64.910 63.100 -0.249 0.000 0.863 347 P CB -0.249 31.199 31.700 -0.420 0.000 0.787 348 Y N -0.018 120.283 120.300 0.002 0.000 2.224 348 Y HA -0.153 4.402 4.550 0.009 0.000 0.289 348 Y C 2.684 178.577 175.900 -0.011 0.000 1.146 348 Y CA 0.154 58.252 58.100 -0.003 0.000 1.182 348 Y CB -1.133 37.330 38.460 0.004 0.000 0.983 348 Y HN -0.252 nan 8.280 nan 0.000 0.524 349 V N 0.478 120.471 119.914 0.133 0.000 2.261 349 V HA -0.318 3.808 4.120 0.009 0.000 0.246 349 V C 2.297 178.419 176.094 0.046 0.000 1.047 349 V CA 1.666 64.005 62.300 0.066 0.000 1.015 349 V CB -0.684 31.161 31.823 0.037 0.000 0.642 349 V HN 0.437 nan 8.190 nan 0.000 0.446 350 L N -0.974 120.269 121.223 0.033 0.000 2.046 350 L HA -0.219 4.127 4.340 0.009 0.000 0.208 350 L C 2.463 179.359 176.870 0.044 0.000 1.077 350 L CA 1.973 56.828 54.840 0.026 0.000 0.747 350 L CB -0.196 41.868 42.059 0.008 0.000 0.896 350 L HN 0.349 nan 8.230 nan 0.000 0.432 351 M N -0.993 118.643 119.600 0.060 0.000 2.117 351 M HA -0.161 4.324 4.480 0.009 0.000 0.262 351 M C 2.120 178.459 176.300 0.065 0.000 1.065 351 M CA 1.885 57.227 55.300 0.071 0.000 1.114 351 M CB -0.821 31.841 32.600 0.103 0.000 1.361 351 M HN 0.341 nan 8.290 nan 0.000 0.408 352 G N -0.420 108.413 108.800 0.055 0.000 2.404 352 G HA2 -0.214 3.752 3.960 0.009 0.000 0.215 352 G HA3 -0.214 3.752 3.960 0.009 0.000 0.215 352 G C 1.392 176.325 174.900 0.054 0.000 1.174 352 G CA 0.514 45.630 45.100 0.027 0.000 0.780 352 G HN 0.469 nan 8.290 nan 0.000 0.537 353 Q N -0.262 119.575 119.800 0.061 0.000 2.096 353 Q HA -0.014 4.332 4.340 0.009 0.000 0.204 353 Q C 2.590 178.674 176.000 0.139 0.000 0.982 353 Q CA 1.052 56.908 55.803 0.088 0.000 0.850 353 Q CB -0.192 28.580 28.738 0.057 0.000 0.901 353 Q HN 0.526 nan 8.270 nan 0.000 0.422 354 I N 0.245 120.884 120.570 0.113 0.000 2.252 354 I HA -0.234 3.941 4.170 0.009 0.000 0.245 354 I C 2.328 178.575 176.117 0.217 0.000 1.102 354 I CA 0.853 62.240 61.300 0.146 0.000 1.385 354 I CB -0.321 37.734 38.000 0.091 0.000 1.064 354 I HN 0.160 nan 8.210 nan 0.000 0.414 355 A N 0.180 123.091 122.820 0.153 0.000 1.969 355 A HA -0.157 4.168 4.320 0.009 0.000 0.218 355 A C 2.349 180.049 177.584 0.194 0.000 1.169 355 A CA 2.088 54.209 52.037 0.140 0.000 0.635 355 A CB -0.900 18.130 19.000 0.050 0.000 0.810 355 A HN 0.349 nan 8.150 nan 0.000 0.445 356 T N -0.841 113.837 114.554 0.206 0.000 2.746 356 T HA -0.122 4.234 4.350 0.009 0.000 0.267 356 T C 1.601 176.592 174.700 0.485 0.000 1.039 356 T CA 1.565 63.835 62.100 0.284 0.000 1.142 356 T CB -0.386 68.632 68.868 0.251 0.000 0.866 356 T HN 0.512 nan 8.240 nan 0.000 0.444 357 F N 1.588 121.716 119.950 0.297 0.000 2.134 357 F HA -0.020 4.513 4.527 0.009 0.000 0.299 357 F C 1.951 177.942 175.800 0.319 0.000 1.097 357 F CA 1.025 59.209 58.000 0.307 0.000 1.264 357 F CB -0.353 38.757 39.000 0.184 0.000 1.001 357 F HN 0.083 nan 8.300 nan 0.000 0.479 358 I N -0.784 120.017 120.570 0.386 0.000 2.286 358 I HA -0.325 3.850 4.170 0.009 0.000 0.248 358 I C 2.249 178.495 176.117 0.215 0.000 1.115 358 I CA 1.579 63.037 61.300 0.263 0.000 1.392 358 I CB -0.753 37.400 38.000 0.254 0.000 1.065 358 I HN 0.259 nan 8.210 nan 0.000 0.418 359 Y N 1.306 121.684 120.300 0.130 0.000 2.114 359 Y HA -0.295 4.261 4.550 0.009 0.000 0.284 359 Y C 2.249 178.260 175.900 0.185 0.000 1.143 359 Y CA 1.874 60.057 58.100 0.137 0.000 1.135 359 Y CB -0.430 38.020 38.460 -0.018 0.000 0.980 359 Y HN -0.047 nan 8.280 nan 0.000 0.499 360 F N -0.351 119.827 119.950 0.379 0.000 2.206 360 F HA -0.048 4.485 4.527 0.010 0.000 0.298 360 F C 2.548 178.365 175.800 0.028 0.000 1.090 360 F CA 0.918 59.075 58.000 0.261 0.000 1.323 360 F CB -0.799 38.302 39.000 0.169 0.000 1.028 360 F HN 0.130 nan 8.300 nan 0.000 0.492 361 A N -0.803 121.987 122.820 -0.050 0.000 2.019 361 A HA -0.258 4.068 4.320 0.009 0.000 0.219 361 A C 1.967 179.484 177.584 -0.112 0.000 1.164 361 A CA 1.340 53.244 52.037 -0.222 0.000 0.644 361 A CB -1.320 17.394 19.000 -0.476 0.000 0.805 361 A HN 0.526 nan 8.150 nan 0.000 0.449 362 Y N -0.397 119.763 120.300 -0.233 0.000 2.145 362 Y HA -0.212 4.344 4.550 0.010 0.000 0.286 362 Y C 1.811 177.399 175.900 -0.520 0.000 1.145 362 Y CA 1.980 59.824 58.100 -0.426 0.000 1.148 362 Y CB -0.447 37.657 38.460 -0.594 0.000 0.981 362 Y HN 0.303 nan 8.280 nan 0.000 0.507 363 F N -0.636 119.135 119.950 -0.298 0.000 2.187 363 F HA -0.096 4.437 4.527 0.010 0.000 0.295 363 F C 2.029 177.690 175.800 -0.232 0.000 1.091 363 F CA 1.115 58.911 58.000 -0.341 0.000 1.308 363 F CB -0.390 38.491 39.000 -0.199 0.000 1.030 363 F HN -0.045 nan 8.300 nan 0.000 0.487 364 L N -1.011 120.246 121.223 0.056 0.000 2.375 364 L HA 0.068 4.414 4.340 0.009 0.000 0.215 364 L C 1.585 178.425 176.870 -0.051 0.000 1.108 364 L CA 0.725 55.577 54.840 0.020 0.000 0.830 364 L CB -0.110 41.989 42.059 0.066 0.000 0.959 364 L HN 0.173 nan 8.230 nan 0.000 0.457 365 I N -1.454 119.050 120.570 -0.110 0.000 3.674 365 I HA 0.002 4.177 4.170 0.009 0.000 0.248 365 I C 2.017 178.021 176.117 -0.189 0.000 1.134 365 I CA 0.058 61.290 61.300 -0.113 0.000 1.519 365 I CB 0.119 38.075 38.000 -0.074 0.000 1.598 365 I HN -0.105 nan 8.210 nan 0.000 0.442 366 I N 1.096 121.508 120.570 -0.264 0.000 2.118 366 I HA -0.302 3.874 4.170 0.009 0.000 0.241 366 I C 2.571 178.434 176.117 -0.423 0.000 1.070 366 I CA 1.581 62.642 61.300 -0.399 0.000 1.327 366 I CB -0.466 37.249 38.000 -0.476 0.000 1.034 366 I HN 0.056 nan 8.210 nan 0.000 0.405 367 V N 1.606 121.196 119.914 -0.541 0.000 2.255 367 V HA -0.183 3.943 4.120 0.009 0.000 0.247 367 V C -0.232 175.704 176.094 -0.263 0.000 1.051 367 V CA 2.470 64.477 62.300 -0.488 0.000 1.018 367 V CB -2.029 29.391 31.823 -0.672 0.000 0.641 367 V HN 0.362 nan 8.190 nan 0.000 0.445 368 P HA -0.075 nan 4.420 nan 0.000 0.218 368 P C 1.857 179.100 177.300 -0.094 0.000 1.149 368 P CA 1.322 64.353 63.100 -0.115 0.000 0.817 368 P CB 0.033 31.685 31.700 -0.081 0.000 0.785 369 V N 0.537 120.382 119.914 -0.115 0.000 2.283 369 V HA -0.164 3.962 4.120 0.009 0.000 0.243 369 V C 2.677 178.725 176.094 -0.076 0.000 1.039 369 V CA 1.365 63.613 62.300 -0.086 0.000 1.016 369 V CB -0.943 30.825 31.823 -0.092 0.000 0.650 369 V HN -0.045 nan 8.190 nan 0.000 0.449 370 I N 1.293 121.798 120.570 -0.109 0.000 2.226 370 I HA -0.181 3.995 4.170 0.009 0.000 0.245 370 I C 2.753 178.856 176.117 -0.023 0.000 1.100 370 I CA 2.197 63.466 61.300 -0.052 0.000 1.374 370 I CB -1.434 36.536 38.000 -0.050 0.000 1.057 370 I HN 0.528 nan 8.210 nan 0.000 0.413 371 S N -0.345 115.329 115.700 -0.044 0.000 2.383 371 S HA -0.148 4.327 4.470 0.009 0.000 0.227 371 S C 2.003 176.608 174.600 0.007 0.000 1.026 371 S CA 1.669 59.862 58.200 -0.012 0.000 0.981 371 S CB -0.964 62.216 63.200 -0.033 0.000 0.818 371 S HN 0.391 nan 8.310 nan 0.000 0.472 372 T N 2.687 117.233 114.554 -0.012 0.000 2.777 372 T HA 0.152 4.508 4.350 0.009 0.000 0.266 372 T C 1.727 176.427 174.700 0.001 0.000 1.040 372 T CA 1.401 63.498 62.100 -0.006 0.000 1.141 372 T CB -0.464 68.393 68.868 -0.018 0.000 0.868 372 T HN 0.382 nan 8.240 nan 0.000 0.444 373 I N 0.947 121.513 120.570 -0.006 0.000 2.226 373 I HA -0.162 4.013 4.170 0.009 0.000 0.245 373 I C 2.575 178.683 176.117 -0.016 0.000 1.100 373 I CA 1.407 62.702 61.300 -0.008 0.000 1.374 373 I CB -0.352 37.645 38.000 -0.006 0.000 1.057 373 I HN 0.327 nan 8.210 nan 0.000 0.413 374 E N 0.600 120.789 120.200 -0.018 0.000 2.153 374 E HA -0.194 4.162 4.350 0.009 0.000 0.194 374 E C 1.861 178.488 176.600 0.045 0.000 0.988 374 E CA 0.863 57.216 56.400 -0.079 0.000 0.811 374 E CB -0.107 29.564 29.700 -0.049 0.000 0.746 374 E HN 0.446 nan 8.360 nan 0.000 0.466 375 N N 0.461 119.243 118.700 0.137 0.000 2.069 375 N HA -0.139 4.607 4.740 0.009 0.000 0.191 375 N C 1.927 177.545 175.510 0.181 0.000 1.031 375 N CA 1.044 54.219 53.050 0.207 0.000 0.852 375 N CB -0.363 38.183 38.487 0.098 0.000 1.018 375 N HN 0.019 nan 8.380 nan 0.000 0.423 376 V N 1.075 121.039 119.914 0.084 0.000 2.427 376 V HA -0.146 3.979 4.120 0.009 0.000 0.248 376 V C 2.315 178.483 176.094 0.123 0.000 1.051 376 V CA 0.927 63.273 62.300 0.078 0.000 1.048 376 V CB -0.448 31.387 31.823 0.020 0.000 0.666 376 V HN 0.153 nan 8.190 nan 0.000 0.456 377 L N -0.804 120.439 121.223 0.033 0.000 2.012 377 L HA -0.109 4.236 4.340 0.009 0.000 0.210 377 L C 2.216 179.097 176.870 0.017 0.000 1.073 377 L CA 1.968 56.787 54.840 -0.036 0.000 0.748 377 L CB -1.087 40.864 42.059 -0.180 0.000 0.891 377 L HN 0.241 nan 8.230 nan 0.000 0.431 378 F N -2.264 117.734 119.950 0.080 0.000 2.216 378 F HA -0.248 4.284 4.527 0.009 0.000 0.300 378 F C 2.429 178.281 175.800 0.088 0.000 1.085 378 F CA 1.220 59.260 58.000 0.067 0.000 1.326 378 F CB -0.874 38.161 39.000 0.059 0.000 1.027 378 F HN 0.108 nan 8.300 nan 0.000 0.497 379 Y N 1.066 121.473 120.300 0.179 0.000 2.153 379 Y HA -0.130 4.425 4.550 0.009 0.000 0.289 379 Y C 2.371 178.307 175.900 0.060 0.000 1.119 379 Y CA 1.915 60.072 58.100 0.095 0.000 1.116 379 Y CB -0.508 37.994 38.460 0.069 0.000 1.004 379 Y HN 0.060 nan 8.280 nan 0.000 0.501 380 I N -1.595 119.126 120.570 0.251 0.000 2.916 380 I HA 0.056 4.231 4.170 0.009 0.000 0.267 380 I C 1.904 178.036 176.117 0.024 0.000 1.263 380 I CA 1.443 62.811 61.300 0.113 0.000 1.471 380 I CB -0.845 37.243 38.000 0.148 0.000 1.089 380 I HN 0.263 nan 8.210 nan 0.000 0.468 381 G N 1.754 110.576 108.800 0.036 0.000 3.026 381 G HA2 0.064 4.030 3.960 0.009 0.000 0.208 381 G HA3 0.064 4.030 3.960 0.009 0.000 0.208 381 G C 1.491 176.389 174.900 -0.003 0.000 1.169 381 G CA 0.396 45.508 45.100 0.019 0.000 0.788 381 G HN 0.673 nan 8.290 nan 0.000 0.533 382 R N -1.987 118.485 120.500 -0.047 0.000 3.578 382 R HA 0.153 4.499 4.340 0.009 0.000 0.131 382 R C 0.066 176.292 176.300 -0.124 0.000 0.722 382 R CA -0.291 55.767 56.100 -0.070 0.000 1.328 382 R CB 0.084 30.352 30.300 -0.055 0.000 1.650 382 R HN -0.004 nan 8.270 nan 0.000 0.485 383 V N 4.158 123.930 119.914 -0.237 0.000 2.694 383 V HA -0.063 4.063 4.120 0.009 0.000 0.306 383 V C 0.714 176.701 176.094 -0.178 0.000 1.054 383 V CA 0.287 62.412 62.300 -0.291 0.000 1.161 383 V CB 0.839 32.276 31.823 -0.644 0.000 0.916 383 V HN 0.355 nan 8.190 nan 0.000 0.490 384 N N 2.842 121.474 118.700 -0.113 0.000 2.250 384 N HA 0.023 4.769 4.740 0.009 0.000 0.181 384 N C 0.533 176.023 175.510 -0.034 0.000 1.017 384 N CA 0.925 53.939 53.050 -0.060 0.000 0.866 384 N CB 0.208 38.670 38.487 -0.042 0.000 0.985 384 N HN 0.717 nan 8.380 nan 0.000 0.429 385 K N 0.000 120.384 120.400 -0.026 0.000 2.780 385 K HA 0.000 4.326 4.320 0.009 0.000 0.191 385 K CA 0.000 56.295 56.287 0.014 0.000 0.838 385 K CB 0.000 32.507 32.500 0.012 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543