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 3nc7_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKLFSVLSDQ FQNNPYAYFS QLREEDPVHY EESIDSYFIS RYHDVRYILQ DATA SEQUENCE HPDIFTTKSL VERAEPVXXX XXXXXXXXXX XXAKRRIVVR SFIGDALDHL DATA SEQUENCE SPLIKQNAEN LLAPYLERGK SDLVNDFGKT FAVCVTMDML GLDKRDHEKI DATA SEQUENCE SEWHSGVADF ITSISQSPEA RAHSLWCSEQ LSQYLMPVIK ERRVNPGSDL DATA SEQUENCE ISILCTSXXX XXALSDKDIL ALILNVLLAA TEPADKTLAL MIYHLLNNPE DATA SEQUENCE QMNDVLADRS LVPRAIAETL RYKPPVQLIP RQLSQDTVVG GMEIKKDTIV DATA SEQUENCE FCMIGAANRD PEAFEQPDVF NIHREDLGIK SAFSGAARHL AFGSGIHNCV DATA SEQUENCE GTAFAKNEIE IVANIVLDKM RNIRLEEDFC YAESGLYTRG PVSLLVAFD 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.228 176.117 0.185 0.000 1.063 5 I CA 0.000 61.374 61.300 0.123 0.000 1.566 5 I CB 0.000 38.075 38.000 0.125 0.000 1.214 6 K N 3.015 123.524 120.400 0.181 0.000 2.418 6 K HA 0.593 4.935 4.320 0.036 0.000 0.195 6 K C 1.942 178.686 176.600 0.239 0.000 1.035 6 K CA 1.814 58.240 56.287 0.232 0.000 1.003 6 K CB -0.709 31.892 32.500 0.169 0.000 0.793 6 K HN 2.330 nan 8.250 nan 0.000 0.494 7 L N -0.686 120.653 121.223 0.193 0.000 2.376 7 L HA 0.425 4.787 4.340 0.036 0.000 0.219 7 L C 1.490 178.469 176.870 0.181 0.000 1.133 7 L CA 0.575 55.505 54.840 0.149 0.000 0.816 7 L CB -1.477 40.647 42.059 0.109 0.000 0.933 7 L HN 0.576 nan 8.230 nan 0.000 0.449 8 F N 0.909 120.926 119.950 0.112 0.000 2.602 8 F HA 0.400 4.949 4.527 0.037 0.000 0.367 8 F C 0.996 176.823 175.800 0.046 0.000 1.126 8 F CA 0.399 58.437 58.000 0.064 0.000 1.321 8 F CB 0.683 39.715 39.000 0.053 0.000 1.094 8 F HN 0.059 nan 8.300 nan 0.000 0.594 9 S N 4.642 119.696 115.700 -1.076 0.000 2.442 9 S HA 0.410 4.901 4.470 0.036 0.000 0.297 9 S C 0.530 174.449 174.600 -1.136 0.000 1.131 9 S CA -0.519 57.180 58.200 -0.834 0.000 1.092 9 S CB 0.884 63.733 63.200 -0.585 0.000 0.998 9 S HN 0.749 nan 8.310 nan 0.000 0.478 10 V N 4.524 123.905 119.914 -0.888 0.000 3.649 10 V HA 0.327 4.469 4.120 0.036 0.000 0.275 10 V C 0.750 176.093 176.094 -1.251 0.000 1.281 10 V CA 0.588 62.121 62.300 -1.279 0.000 1.143 10 V CB -0.832 30.141 31.823 -1.417 0.000 0.892 10 V HN 0.806 nan 8.190 nan 0.000 0.441 11 L N 1.233 121.991 121.223 -0.775 0.000 2.693 11 L HA 0.350 4.712 4.340 0.036 0.000 0.235 11 L C 1.192 177.859 176.870 -0.338 0.000 1.127 11 L CA 0.289 54.826 54.840 -0.505 0.000 0.914 11 L CB -0.011 41.813 42.059 -0.391 0.000 1.193 11 L HN 0.428 nan 8.230 nan 0.000 0.502 12 S N -1.472 114.004 115.700 -0.374 0.000 2.592 12 S HA 0.109 4.601 4.470 0.036 0.000 0.271 12 S C 0.709 175.235 174.600 -0.123 0.000 1.326 12 S CA -0.649 57.394 58.200 -0.261 0.000 1.024 12 S CB 1.438 64.416 63.200 -0.370 0.000 0.921 12 S HN 0.069 nan 8.310 nan 0.000 0.527 13 D N 1.060 121.408 120.400 -0.087 0.000 2.133 13 D HA -0.182 4.480 4.640 0.036 0.000 0.195 13 D C 1.841 178.131 176.300 -0.016 0.000 0.997 13 D CA 1.710 55.686 54.000 -0.041 0.000 0.840 13 D CB -0.358 40.421 40.800 -0.036 0.000 0.947 13 D HN 0.815 nan 8.370 nan 0.000 0.452 14 Q N -0.877 118.915 119.800 -0.013 0.000 2.124 14 Q HA -0.166 4.196 4.340 0.036 0.000 0.202 14 Q C 2.146 178.122 176.000 -0.039 0.000 0.977 14 Q CA 0.923 56.741 55.803 0.025 0.000 0.850 14 Q CB -0.200 28.597 28.738 0.099 0.000 0.901 14 Q HN 0.327 nan 8.270 nan 0.000 0.429 15 F N 0.906 120.713 119.950 -0.237 0.000 2.113 15 F HA -0.207 4.339 4.527 0.032 0.000 0.297 15 F C 2.352 178.018 175.800 -0.224 0.000 1.103 15 F CA 1.720 59.506 58.000 -0.357 0.000 1.248 15 F CB -0.021 38.765 39.000 -0.357 0.000 0.999 15 F HN 0.084 nan 8.300 nan 0.000 0.475 16 Q N 0.045 119.921 119.800 0.127 0.000 2.167 16 Q HA -0.243 4.119 4.340 0.036 0.000 0.202 16 Q C 1.817 177.798 176.000 -0.032 0.000 0.970 16 Q CA 1.555 57.413 55.803 0.092 0.000 0.855 16 Q CB -0.300 28.484 28.738 0.077 0.000 0.911 16 Q HN 0.456 nan 8.270 nan 0.000 0.438 17 N N 0.468 119.146 118.700 -0.038 0.000 2.443 17 N HA -0.139 4.622 4.740 0.036 0.000 0.184 17 N C -0.656 174.835 175.510 -0.032 0.000 1.037 17 N CA 0.782 53.817 53.050 -0.025 0.000 0.896 17 N CB 0.268 38.754 38.487 -0.003 0.000 0.959 17 N HN 0.061 nan 8.380 nan 0.000 0.442 18 N N -1.876 116.767 118.700 -0.096 0.000 3.570 18 N HA 0.143 4.905 4.740 0.036 0.000 0.193 18 N C -2.684 172.623 175.510 -0.338 0.000 1.465 18 N CA -0.917 52.072 53.050 -0.102 0.000 0.791 18 N CB 0.712 39.199 38.487 -0.000 0.000 1.677 18 N HN -0.170 nan 8.380 nan 0.000 0.678 19 P HA 0.015 nan 4.420 nan 0.000 0.219 19 P C 0.678 177.024 177.300 -1.591 0.000 1.150 19 P CA 0.971 63.184 63.100 -1.477 0.000 0.814 19 P CB 0.035 30.944 31.700 -1.318 0.000 0.787 20 Y N -0.380 119.437 120.300 -0.805 0.000 2.574 20 Y HA 0.036 4.608 4.550 0.036 0.000 0.294 20 Y C 2.355 178.006 175.900 -0.414 0.000 1.142 20 Y CA 0.673 58.421 58.100 -0.587 0.000 1.314 20 Y CB -1.299 37.037 38.460 -0.208 0.000 0.991 20 Y HN -0.057 nan 8.280 nan 0.000 0.555 21 A N -1.519 121.109 122.820 -0.320 0.000 2.169 21 A HA -0.018 4.323 4.320 0.036 0.000 0.212 21 A C 1.061 178.281 177.584 -0.607 0.000 1.153 21 A CA 0.929 52.709 52.037 -0.427 0.000 0.756 21 A CB -0.546 18.132 19.000 -0.536 0.000 0.813 21 A HN 0.572 nan 8.150 nan 0.000 0.471 22 Y N -3.557 116.480 120.300 -0.438 0.000 2.432 22 Y HA 0.227 4.795 4.550 0.031 0.000 0.252 22 Y C 1.494 177.331 175.900 -0.106 0.000 1.097 22 Y CA -0.622 57.291 58.100 -0.311 0.000 1.250 22 Y CB 0.183 38.432 38.460 -0.352 0.000 1.245 22 Y HN 0.220 nan 8.280 nan 0.000 0.522 23 F N 0.163 120.157 119.950 0.073 0.000 2.102 23 F HA -0.245 4.301 4.527 0.032 0.000 0.298 23 F C 2.678 178.525 175.800 0.077 0.000 1.105 23 F CA 1.403 59.457 58.000 0.090 0.000 1.239 23 F CB -1.237 37.807 39.000 0.072 0.000 0.991 23 F HN 0.019 nan 8.300 nan 0.000 0.474 24 S N -0.417 115.426 115.700 0.239 0.000 2.368 24 S HA -0.335 4.157 4.470 0.036 0.000 0.226 24 S C 2.168 176.836 174.600 0.113 0.000 1.044 24 S CA 2.028 60.313 58.200 0.142 0.000 1.062 24 S CB -0.472 62.767 63.200 0.065 0.000 0.931 24 S HN 0.561 nan 8.310 nan 0.000 0.440 25 Q N -0.283 119.566 119.800 0.082 0.000 2.172 25 Q HA 0.012 4.374 4.340 0.036 0.000 0.200 25 Q C 2.257 178.328 176.000 0.119 0.000 0.964 25 Q CA 1.042 56.886 55.803 0.069 0.000 0.855 25 Q CB -0.110 28.635 28.738 0.012 0.000 0.918 25 Q HN 0.593 nan 8.270 nan 0.000 0.444 26 L N 0.386 121.710 121.223 0.170 0.000 1.976 26 L HA -0.136 4.226 4.340 0.036 0.000 0.209 26 L C 1.101 178.081 176.870 0.183 0.000 1.071 26 L CA 0.984 55.941 54.840 0.194 0.000 0.746 26 L CB -0.228 41.976 42.059 0.242 0.000 0.890 26 L HN 0.133 nan 8.230 nan 0.000 0.432 27 R N 0.353 120.959 120.500 0.176 0.000 2.734 27 R HA -0.015 4.347 4.340 0.036 0.000 0.266 27 R C 0.484 176.858 176.300 0.124 0.000 1.044 27 R CA 0.208 56.396 56.100 0.145 0.000 1.128 27 R CB 0.200 30.582 30.300 0.136 0.000 1.010 27 R HN 0.202 nan 8.270 nan 0.000 0.461 28 E N -0.530 119.735 120.200 0.109 0.000 3.975 28 E HA -0.311 4.061 4.350 0.036 0.000 0.342 28 E C 0.240 176.894 176.600 0.089 0.000 0.677 28 E CA 1.818 58.272 56.400 0.090 0.000 1.238 28 E CB -0.599 29.147 29.700 0.077 0.000 1.665 28 E HN 0.763 nan 8.360 nan 0.000 0.429 29 E N -1.138 119.127 120.200 0.109 0.000 3.293 29 E HA 0.041 4.413 4.350 0.036 0.000 0.218 29 E C -0.262 176.423 176.600 0.142 0.000 1.112 29 E CA 0.169 56.636 56.400 0.112 0.000 1.642 29 E CB 0.646 30.408 29.700 0.104 0.000 1.630 29 E HN 0.003 nan 8.360 nan 0.000 0.820 30 D N 1.120 121.629 120.400 0.181 0.000 2.613 30 D HA 0.151 4.813 4.640 0.036 0.000 0.312 30 D C -1.961 174.496 176.300 0.263 0.000 1.202 30 D CA -1.981 52.161 54.000 0.237 0.000 0.825 30 D CB 1.090 42.085 40.800 0.326 0.000 1.113 30 D HN -0.081 nan 8.370 nan 0.000 0.502 31 P HA -0.106 nan 4.420 nan 0.000 0.215 31 P C 0.660 178.106 177.300 0.243 0.000 1.157 31 P CA 0.509 63.730 63.100 0.201 0.000 0.868 31 P CB 0.412 32.202 31.700 0.150 0.000 0.788 32 V N 1.493 121.552 119.914 0.240 0.000 2.162 32 V HA 0.080 4.222 4.120 0.036 0.000 0.255 32 V C 0.401 176.750 176.094 0.426 0.000 1.304 32 V CA -0.483 61.994 62.300 0.295 0.000 1.198 32 V CB -1.723 30.205 31.823 0.176 0.000 1.333 32 V HN 0.158 nan 8.190 nan 0.000 0.493 33 H N 3.445 122.733 119.070 0.362 0.000 2.800 33 H HA 0.281 4.855 4.556 0.030 0.000 0.291 33 H C -0.527 175.029 175.328 0.379 0.000 1.076 33 H CA -0.327 55.918 56.048 0.329 0.000 1.452 33 H CB 0.269 30.176 29.762 0.242 0.000 1.461 33 H HN 0.588 nan 8.280 nan 0.000 0.488 34 Y N 4.289 124.469 120.300 -0.200 0.000 2.377 34 Y HA 0.158 4.727 4.550 0.032 0.000 0.330 34 Y C -0.254 175.387 175.900 -0.432 0.000 1.108 34 Y CA -0.524 57.358 58.100 -0.363 0.000 1.308 34 Y CB 0.638 38.871 38.460 -0.379 0.000 1.216 34 Y HN 0.702 nan 8.280 nan 0.000 0.518 35 E N 4.078 123.737 120.200 -0.900 0.000 2.092 35 E HA 0.174 4.546 4.350 0.036 0.000 0.271 35 E C -0.114 175.936 176.600 -0.916 0.000 0.919 35 E CA -0.444 55.560 56.400 -0.661 0.000 0.760 35 E CB 1.049 30.592 29.700 -0.262 0.000 1.106 35 E HN 0.688 nan 8.360 nan 0.000 0.408 36 E N 1.565 121.414 120.200 -0.585 0.000 2.409 36 E HA -0.111 4.261 4.350 0.036 0.000 0.198 36 E C 1.364 177.840 176.600 -0.206 0.000 1.024 36 E CA 0.805 57.014 56.400 -0.319 0.000 0.861 36 E CB 0.012 29.664 29.700 -0.080 0.000 0.788 36 E HN 0.383 nan 8.360 nan 0.000 0.521 37 S N 0.237 115.801 115.700 -0.226 0.000 2.341 37 S HA 0.031 4.523 4.470 0.036 0.000 0.216 37 S C 1.059 175.599 174.600 -0.100 0.000 1.034 37 S CA 0.164 58.279 58.200 -0.142 0.000 0.964 37 S CB -0.227 62.882 63.200 -0.153 0.000 0.882 37 S HN 0.304 nan 8.310 nan 0.000 0.469 38 I N -0.348 120.161 120.570 -0.102 0.000 3.223 38 I HA 0.467 4.658 4.170 0.036 0.000 0.317 38 I C -0.242 175.834 176.117 -0.067 0.000 1.050 38 I CA -0.764 60.515 61.300 -0.035 0.000 1.069 38 I CB 0.293 38.312 38.000 0.032 0.000 1.406 38 I HN 0.041 nan 8.210 nan 0.000 0.596 39 D N 2.053 122.462 120.400 0.016 0.000 2.557 39 D HA 0.332 4.994 4.640 0.036 0.000 0.236 39 D C -1.215 175.138 176.300 0.088 0.000 1.154 39 D CA 0.152 54.188 54.000 0.059 0.000 0.985 39 D CB 0.550 41.422 40.800 0.119 0.000 1.010 39 D HN 0.573 nan 8.370 nan 0.000 0.516 40 S N 1.562 117.246 115.700 -0.027 0.000 2.546 40 S HA 0.338 4.829 4.470 0.036 0.000 0.272 40 S C -0.997 173.618 174.600 0.025 0.000 1.140 40 S CA -0.647 57.616 58.200 0.105 0.000 0.920 40 S CB 1.194 64.573 63.200 0.298 0.000 1.083 40 S HN 0.181 nan 8.310 nan 0.000 0.476 41 Y N 1.029 121.454 120.300 0.208 0.000 2.342 41 Y HA 0.561 5.130 4.550 0.032 0.000 0.334 41 Y C -0.457 175.558 175.900 0.191 0.000 1.067 41 Y CA -0.652 57.614 58.100 0.276 0.000 1.128 41 Y CB 0.904 39.515 38.460 0.252 0.000 1.200 41 Y HN 0.592 nan 8.280 nan 0.000 0.464 42 F N 4.100 124.271 119.950 0.370 0.000 2.388 42 F HA 0.468 5.017 4.527 0.036 0.000 0.358 42 F C -0.192 175.771 175.800 0.272 0.000 1.122 42 F CA -0.547 57.636 58.000 0.304 0.000 1.056 42 F CB 0.731 39.850 39.000 0.200 0.000 1.155 42 F HN 0.218 nan 8.300 nan 0.000 0.461 43 I N 2.959 123.710 120.570 0.301 0.000 2.336 43 I HA 0.183 4.375 4.170 0.036 0.000 0.292 43 I C 0.495 176.709 176.117 0.162 0.000 0.991 43 I CA -0.023 61.402 61.300 0.208 0.000 1.227 43 I CB 1.707 39.775 38.000 0.113 0.000 1.366 43 I HN 0.674 nan 8.210 nan 0.000 0.466 44 S N 4.598 120.391 115.700 0.156 0.000 2.578 44 S HA 0.227 4.719 4.470 0.036 0.000 0.228 44 S C 0.624 175.272 174.600 0.080 0.000 1.022 44 S CA -0.460 57.806 58.200 0.110 0.000 0.967 44 S CB 0.212 63.508 63.200 0.161 0.000 0.914 44 S HN 0.597 nan 8.310 nan 0.000 0.515 45 R N 0.316 120.872 120.500 0.094 0.000 2.349 45 R HA 0.359 4.721 4.340 0.036 0.000 0.299 45 R C 0.797 177.151 176.300 0.091 0.000 1.027 45 R CA -0.641 55.522 56.100 0.105 0.000 0.958 45 R CB 0.404 30.774 30.300 0.117 0.000 1.047 45 R HN 0.261 nan 8.270 nan 0.000 0.468 46 Y N 3.800 124.079 120.300 -0.034 0.000 2.030 46 Y HA -0.366 4.205 4.550 0.035 0.000 0.274 46 Y C 1.772 177.620 175.900 -0.088 0.000 1.153 46 Y CA 2.122 60.162 58.100 -0.100 0.000 1.115 46 Y CB -0.012 38.322 38.460 -0.210 0.000 0.969 46 Y HN 0.719 nan 8.280 nan 0.000 0.488 47 H N -0.089 119.078 119.070 0.162 0.000 2.421 47 H HA -0.143 4.434 4.556 0.035 0.000 0.298 47 H C 1.812 177.138 175.328 -0.004 0.000 1.087 47 H CA 1.610 57.694 56.048 0.060 0.000 1.330 47 H CB -0.380 29.453 29.762 0.119 0.000 1.388 47 H HN 0.502 nan 8.280 nan 0.000 0.526 48 D N 0.150 120.619 120.400 0.114 0.000 2.097 48 D HA -0.099 4.562 4.640 0.036 0.000 0.197 48 D C 2.465 178.758 176.300 -0.011 0.000 0.984 48 D CA 0.554 54.586 54.000 0.054 0.000 0.826 48 D CB -0.310 40.523 40.800 0.056 0.000 0.973 48 D HN 0.107 nan 8.370 nan 0.000 0.460 49 V N 1.040 120.914 119.914 -0.067 0.000 2.223 49 V HA -0.259 3.883 4.120 0.036 0.000 0.244 49 V C 2.614 178.596 176.094 -0.187 0.000 1.045 49 V CA 1.950 64.167 62.300 -0.138 0.000 1.000 49 V CB -0.516 31.224 31.823 -0.137 0.000 0.635 49 V HN 0.093 nan 8.190 nan 0.000 0.445 50 R N -0.815 119.522 120.500 -0.272 0.000 2.119 50 R HA -0.293 4.069 4.340 0.036 0.000 0.246 50 R C 2.313 178.540 176.300 -0.121 0.000 1.146 50 R CA 2.521 58.463 56.100 -0.264 0.000 0.962 50 R CB -0.753 29.291 30.300 -0.427 0.000 0.863 50 R HN 0.630 nan 8.270 nan 0.000 0.442 51 Y N 0.643 120.862 120.300 -0.135 0.000 2.207 51 Y HA -0.214 4.359 4.550 0.038 0.000 0.287 51 Y C 1.805 177.629 175.900 -0.128 0.000 1.156 51 Y CA 2.039 60.108 58.100 -0.051 0.000 1.182 51 Y CB -0.123 38.350 38.460 0.021 0.000 0.979 51 Y HN 0.093 nan 8.280 nan 0.000 0.521 52 I N -0.267 120.109 120.570 -0.324 0.000 2.202 52 I HA -0.323 3.868 4.170 0.036 0.000 0.242 52 I C 2.133 178.006 176.117 -0.408 0.000 1.091 52 I CA 1.321 62.172 61.300 -0.749 0.000 1.368 52 I CB -0.417 37.076 38.000 -0.845 0.000 1.058 52 I HN 0.202 nan 8.210 nan 0.000 0.410 53 L N 0.067 121.126 121.223 -0.273 0.000 2.362 53 L HA -0.153 4.209 4.340 0.036 0.000 0.219 53 L C 2.496 179.263 176.870 -0.172 0.000 1.134 53 L CA 0.572 55.309 54.840 -0.171 0.000 0.807 53 L CB -0.558 41.428 42.059 -0.121 0.000 0.927 53 L HN 0.340 nan 8.230 nan 0.000 0.447 54 Q N -0.453 119.177 119.800 -0.282 0.000 2.096 54 Q HA -0.011 4.351 4.340 0.036 0.000 0.197 54 Q C 0.276 175.976 176.000 -0.500 0.000 0.964 54 Q CA 1.248 56.793 55.803 -0.430 0.000 0.838 54 Q CB 0.019 28.381 28.738 -0.626 0.000 0.906 54 Q HN 0.575 nan 8.270 nan 0.000 0.444 55 H N 0.292 119.261 119.070 -0.169 0.000 2.697 55 H HA 0.185 4.763 4.556 0.036 0.000 0.270 55 H C -1.831 173.514 175.328 0.029 0.000 1.188 55 H CA -1.743 54.248 56.048 -0.094 0.000 1.322 55 H CB 1.148 30.785 29.762 -0.207 0.000 1.405 55 H HN 0.030 nan 8.280 nan 0.000 0.502 56 P HA 0.072 nan 4.420 nan 0.000 0.261 56 P C 0.182 177.510 177.300 0.047 0.000 1.352 56 P CA 0.198 63.327 63.100 0.048 0.000 0.891 56 P CB 0.701 32.374 31.700 -0.045 0.000 1.383 57 D N -0.317 120.122 120.400 0.064 0.000 2.183 57 D HA 0.026 4.688 4.640 0.036 0.000 0.205 57 D C 1.833 178.107 176.300 -0.044 0.000 0.962 57 D CA 0.966 54.976 54.000 0.017 0.000 0.849 57 D CB -0.247 40.565 40.800 0.021 0.000 0.978 57 D HN 0.165 nan 8.370 nan 0.000 0.488 58 I N -0.991 119.536 120.570 -0.071 0.000 2.429 58 I HA -0.034 4.158 4.170 0.036 0.000 0.247 58 I C 0.077 175.931 176.117 -0.438 0.000 1.099 58 I CA 0.501 61.625 61.300 -0.293 0.000 1.422 58 I CB 0.118 37.871 38.000 -0.411 0.000 1.112 58 I HN -0.184 nan 8.210 nan 0.000 0.430 59 F N 2.237 122.158 119.950 -0.048 0.000 2.291 59 F HA 0.254 4.803 4.527 0.036 0.000 0.368 59 F C 0.680 176.420 175.800 -0.099 0.000 1.085 59 F CA -1.070 56.889 58.000 -0.067 0.000 1.165 59 F CB 0.345 39.303 39.000 -0.069 0.000 1.429 59 F HN -0.128 nan 8.300 nan 0.000 0.503 60 T N -1.382 113.179 114.554 0.012 0.000 2.897 60 T HA 0.352 4.724 4.350 0.036 0.000 0.294 60 T C 0.289 174.948 174.700 -0.068 0.000 1.004 60 T CA -0.570 61.506 62.100 -0.041 0.000 1.106 60 T CB 1.787 70.633 68.868 -0.037 0.000 0.949 60 T HN 0.451 nan 8.240 nan 0.000 0.520 61 T N 1.070 115.537 114.554 -0.145 0.000 2.880 61 T HA 0.395 4.767 4.350 0.036 0.000 0.279 61 T C -0.277 174.385 174.700 -0.063 0.000 0.990 61 T CA -0.917 61.099 62.100 -0.140 0.000 0.938 61 T CB 0.416 69.118 68.868 -0.278 0.000 1.206 61 T HN 0.652 nan 8.240 nan 0.000 0.573 62 K N 1.869 122.254 120.400 -0.024 0.000 2.211 62 K HA 0.408 4.749 4.320 0.036 0.000 0.275 62 K C 0.054 176.678 176.600 0.041 0.000 1.024 62 K CA -0.434 55.859 56.287 0.009 0.000 0.887 62 K CB 1.493 34.002 32.500 0.015 0.000 1.084 62 K HN 0.550 nan 8.250 nan 0.000 0.463 63 S N 2.031 117.760 115.700 0.047 0.000 2.580 63 S HA -0.011 4.481 4.470 0.036 0.000 0.266 63 S C 0.737 175.375 174.600 0.063 0.000 1.354 63 S CA -0.521 57.722 58.200 0.071 0.000 1.008 63 S CB 0.357 63.589 63.200 0.054 0.000 0.898 63 S HN 0.546 nan 8.310 nan 0.000 0.555 64 L N 4.423 125.686 121.223 0.067 0.000 2.682 64 L HA 0.352 4.714 4.340 0.036 0.000 0.240 64 L C 0.625 177.515 176.870 0.034 0.000 1.178 64 L CA 0.731 55.602 54.840 0.053 0.000 0.970 64 L CB -0.362 41.727 42.059 0.050 0.000 1.179 64 L HN 0.618 nan 8.230 nan 0.000 0.435 65 V N -1.496 118.434 119.914 0.027 0.000 3.103 65 V HA 0.087 4.229 4.120 0.036 0.000 0.229 65 V C 0.771 176.869 176.094 0.007 0.000 1.304 65 V CA 0.017 62.326 62.300 0.016 0.000 1.298 65 V CB 0.141 31.972 31.823 0.013 0.000 1.093 65 V HN 0.463 nan 8.190 nan 0.000 0.489 66 E N 2.142 122.347 120.200 0.007 0.000 2.437 66 E HA -0.021 4.351 4.350 0.036 0.000 0.263 66 E C 0.065 176.661 176.600 -0.008 0.000 1.030 66 E CA -0.467 55.932 56.400 -0.002 0.000 0.934 66 E CB 0.789 30.489 29.700 0.000 0.000 0.943 66 E HN 0.210 nan 8.360 nan 0.000 0.444 67 R N 1.108 121.593 120.500 -0.025 0.000 2.547 67 R HA -0.043 4.318 4.340 0.036 0.000 0.269 67 R C -0.472 175.810 176.300 -0.030 0.000 0.968 67 R CA 1.001 57.076 56.100 -0.042 0.000 1.101 67 R CB -0.021 30.236 30.300 -0.070 0.000 0.898 67 R HN 0.643 nan 8.270 nan 0.000 0.416 68 A N 4.730 127.531 122.820 -0.032 0.000 2.476 68 A HA 0.144 4.486 4.320 0.036 0.000 0.275 68 A C -0.415 177.139 177.584 -0.049 0.000 1.133 68 A CA -0.251 51.773 52.037 -0.021 0.000 0.797 68 A CB -0.165 18.825 19.000 -0.017 0.000 1.081 68 A HN 0.767 nan 8.150 nan 0.000 0.510 69 E N 3.105 123.295 120.200 -0.018 0.000 2.280 69 E HA 0.445 4.817 4.350 0.036 0.000 0.261 69 E C -2.439 174.193 176.600 0.054 0.000 1.088 69 E CA -1.944 54.444 56.400 -0.020 0.000 0.915 69 E CB -0.254 29.451 29.700 0.010 0.000 1.141 69 E HN 0.399 nan 8.360 nan 0.000 0.433 70 P HA -0.121 nan 4.420 nan 0.000 0.255 70 P C -0.920 176.511 177.300 0.217 0.000 1.141 70 P CA 0.642 63.978 63.100 0.395 0.000 0.767 70 P CB 0.089 32.015 31.700 0.377 0.000 0.726 88 K N 0.138 120.524 120.400 -0.023 0.000 2.792 88 K HA 0.347 4.688 4.320 0.036 0.000 0.207 88 K C 0.786 177.356 176.600 -0.050 0.000 1.103 88 K CA -0.278 55.981 56.287 -0.046 0.000 1.048 88 K CB 0.663 33.138 32.500 -0.042 0.000 0.777 88 K HN 0.305 nan 8.250 nan 0.000 0.468 89 R N 0.534 121.013 120.500 -0.035 0.000 2.280 89 R HA -0.001 4.361 4.340 0.036 0.000 0.207 89 R C 2.056 178.318 176.300 -0.062 0.000 1.043 89 R CA 0.642 56.722 56.100 -0.033 0.000 1.006 89 R CB 0.042 30.344 30.300 0.003 0.000 0.885 89 R HN 0.163 nan 8.270 nan 0.000 0.467 90 R N 1.342 121.798 120.500 -0.073 0.000 2.103 90 R HA -0.202 4.160 4.340 0.036 0.000 0.234 90 R C 1.908 178.137 176.300 -0.120 0.000 1.132 90 R CA 1.965 58.009 56.100 -0.093 0.000 0.925 90 R CB -0.443 29.779 30.300 -0.129 0.000 0.842 90 R HN 0.112 nan 8.270 nan 0.000 0.430 91 I N 0.433 120.928 120.570 -0.126 0.000 2.113 91 I HA -0.398 3.794 4.170 0.036 0.000 0.242 91 I C 2.357 178.332 176.117 -0.236 0.000 1.057 91 I CA 1.903 63.114 61.300 -0.148 0.000 1.314 91 I CB -0.392 37.536 38.000 -0.120 0.000 1.022 91 I HN 0.137 nan 8.210 nan 0.000 0.408 92 V N 0.006 119.766 119.914 -0.257 0.000 2.295 92 V HA -0.238 3.904 4.120 0.036 0.000 0.246 92 V C 2.354 178.027 176.094 -0.701 0.000 1.049 92 V CA 1.777 63.793 62.300 -0.473 0.000 1.024 92 V CB -0.648 31.049 31.823 -0.209 0.000 0.648 92 V HN 0.274 nan 8.190 nan 0.000 0.447 93 V N 0.065 119.822 119.914 -0.262 0.000 2.407 93 V HA -0.256 3.886 4.120 0.036 0.000 0.248 93 V C 2.595 178.610 176.094 -0.132 0.000 1.055 93 V CA 2.283 64.530 62.300 -0.087 0.000 1.049 93 V CB -0.861 30.966 31.823 0.006 0.000 0.662 93 V HN 0.493 nan 8.190 nan 0.000 0.455 94 R N 1.029 121.431 120.500 -0.163 0.000 2.096 94 R HA -0.203 4.159 4.340 0.036 0.000 0.240 94 R C 2.416 178.648 176.300 -0.114 0.000 1.139 94 R CA 2.198 58.229 56.100 -0.115 0.000 0.952 94 R CB -0.307 29.927 30.300 -0.109 0.000 0.854 94 R HN 0.679 nan 8.270 nan 0.000 0.436 95 S N -0.651 114.914 115.700 -0.224 0.000 2.461 95 S HA -0.018 4.474 4.470 0.036 0.000 0.228 95 S C 1.534 176.123 174.600 -0.018 0.000 1.005 95 S CA 0.338 58.442 58.200 -0.160 0.000 0.942 95 S CB -0.150 62.920 63.200 -0.217 0.000 0.776 95 S HN 0.205 nan 8.310 nan 0.000 0.514 96 F N 1.698 121.641 119.950 -0.013 0.000 2.456 96 F HA 0.354 4.903 4.527 0.037 0.000 0.298 96 F C 1.883 177.664 175.800 -0.031 0.000 1.104 96 F CA -0.851 57.137 58.000 -0.021 0.000 1.435 96 F CB -0.746 38.232 39.000 -0.036 0.000 1.078 96 F HN 0.204 nan 8.300 nan 0.000 0.546 97 I N -0.612 120.026 120.570 0.115 0.000 2.206 97 I HA -0.080 4.111 4.170 0.036 0.000 0.239 97 I C 2.794 178.981 176.117 0.117 0.000 1.078 97 I CA 1.244 62.558 61.300 0.024 0.000 1.367 97 I CB -1.214 36.749 38.000 -0.060 0.000 1.078 97 I HN 0.115 nan 8.210 nan 0.000 0.413 98 G N 0.828 109.683 108.800 0.091 0.000 2.491 98 G HA2 -0.271 3.711 3.960 0.036 0.000 0.218 98 G HA3 -0.271 3.711 3.960 0.036 0.000 0.218 98 G C 1.266 176.235 174.900 0.116 0.000 1.180 98 G CA 1.231 46.386 45.100 0.093 0.000 0.774 98 G HN 0.300 nan 8.290 nan 0.000 0.562 99 D N 0.693 121.173 120.400 0.134 0.000 2.219 99 D HA 0.035 4.697 4.640 0.036 0.000 0.205 99 D C 2.614 179.070 176.300 0.260 0.000 0.970 99 D CA 1.093 55.195 54.000 0.170 0.000 0.851 99 D CB -0.083 40.828 40.800 0.184 0.000 0.943 99 D HN 0.371 nan 8.370 nan 0.000 0.488 100 A N 0.667 123.647 122.820 0.268 0.000 2.095 100 A HA 0.041 4.383 4.320 0.036 0.000 0.212 100 A C 2.121 179.911 177.584 0.342 0.000 1.162 100 A CA 0.096 52.354 52.037 0.369 0.000 0.753 100 A CB -0.362 18.756 19.000 0.197 0.000 0.840 100 A HN 0.264 nan 8.150 nan 0.000 0.468 101 L N -0.482 120.910 121.223 0.281 0.000 2.349 101 L HA -0.116 4.246 4.340 0.036 0.000 0.220 101 L C 1.258 178.194 176.870 0.110 0.000 1.130 101 L CA 2.318 57.334 54.840 0.294 0.000 0.791 101 L CB -0.744 41.505 42.059 0.317 0.000 0.918 101 L HN 0.400 nan 8.230 nan 0.000 0.444 102 D N -1.693 118.717 120.400 0.018 0.000 2.349 102 D HA -0.127 4.535 4.640 0.036 0.000 0.215 102 D C 1.381 177.568 176.300 -0.189 0.000 1.016 102 D CA 0.764 54.696 54.000 -0.114 0.000 0.870 102 D CB -0.464 40.231 40.800 -0.175 0.000 0.917 102 D HN 0.578 nan 8.370 nan 0.000 0.524 103 H N 0.178 119.283 119.070 0.058 0.000 2.497 103 H HA 0.265 4.843 4.556 0.036 0.000 0.282 103 H C 1.825 177.184 175.328 0.052 0.000 1.003 103 H CA 0.452 56.529 56.048 0.048 0.000 1.307 103 H CB 0.304 30.094 29.762 0.046 0.000 1.437 103 H HN 0.025 nan 8.280 nan 0.000 0.544 104 L N -0.452 120.879 121.223 0.180 0.000 2.567 104 L HA 0.078 4.440 4.340 0.036 0.000 0.225 104 L C 1.948 178.862 176.870 0.074 0.000 1.119 104 L CA 0.049 54.974 54.840 0.142 0.000 0.871 104 L CB 0.132 42.322 42.059 0.219 0.000 1.036 104 L HN 0.138 nan 8.230 nan 0.000 0.459 105 S N 0.972 116.695 115.700 0.038 0.000 2.370 105 S HA -0.099 4.393 4.470 0.036 0.000 0.226 105 S C -0.518 174.093 174.600 0.018 0.000 1.033 105 S CA 1.621 59.822 58.200 0.002 0.000 1.011 105 S CB -0.771 62.416 63.200 -0.022 0.000 0.852 105 S HN 0.330 nan 8.310 nan 0.000 0.457 106 P HA 0.091 nan 4.420 nan 0.000 0.225 106 P C 1.098 178.424 177.300 0.043 0.000 1.156 106 P CA 0.620 63.739 63.100 0.032 0.000 0.787 106 P CB 0.025 31.743 31.700 0.031 0.000 0.802 107 L N -1.288 119.965 121.223 0.049 0.000 2.102 107 L HA -0.024 4.338 4.340 0.036 0.000 0.202 107 L C 2.332 179.237 176.870 0.059 0.000 1.076 107 L CA 0.959 55.828 54.840 0.049 0.000 0.761 107 L CB -0.737 41.349 42.059 0.046 0.000 0.921 107 L HN -0.163 nan 8.230 nan 0.000 0.444 108 I N 0.223 120.829 120.570 0.061 0.000 2.248 108 I HA -0.356 3.836 4.170 0.036 0.000 0.248 108 I C 2.594 178.825 176.117 0.191 0.000 1.107 108 I CA 1.391 62.754 61.300 0.106 0.000 1.373 108 I CB -0.280 37.758 38.000 0.064 0.000 1.055 108 I HN 0.233 nan 8.210 nan 0.000 0.418 109 K N 1.146 121.612 120.400 0.109 0.000 2.001 109 K HA -0.194 4.148 4.320 0.036 0.000 0.208 109 K C 2.131 178.789 176.600 0.096 0.000 1.048 109 K CA 1.514 57.855 56.287 0.090 0.000 0.932 109 K CB -0.115 32.413 32.500 0.047 0.000 0.715 109 K HN 0.289 nan 8.250 nan 0.000 0.437 110 Q N 0.097 119.945 119.800 0.080 0.000 2.079 110 Q HA -0.106 4.256 4.340 0.036 0.000 0.200 110 Q C 1.913 177.974 176.000 0.102 0.000 0.974 110 Q CA 1.396 57.242 55.803 0.071 0.000 0.840 110 Q CB -0.187 28.580 28.738 0.048 0.000 0.898 110 Q HN 0.321 nan 8.270 nan 0.000 0.430 111 N N 0.922 119.700 118.700 0.130 0.000 2.036 111 N HA -0.212 4.550 4.740 0.036 0.000 0.195 111 N C 1.693 177.377 175.510 0.290 0.000 1.037 111 N CA 1.702 54.855 53.050 0.171 0.000 0.855 111 N CB -0.589 37.980 38.487 0.136 0.000 1.033 111 N HN 0.299 nan 8.380 nan 0.000 0.423 112 A N 1.199 124.239 122.820 0.366 0.000 1.865 112 A HA -0.190 4.152 4.320 0.036 0.000 0.217 112 A C 2.143 179.871 177.584 0.240 0.000 1.191 112 A CA 1.785 54.002 52.037 0.299 0.000 0.623 112 A CB -0.710 18.352 19.000 0.104 0.000 0.826 112 A HN 0.416 nan 8.150 nan 0.000 0.444 113 E N -0.286 119.993 120.200 0.132 0.000 2.051 113 E HA -0.190 4.182 4.350 0.036 0.000 0.192 113 E C 1.905 178.557 176.600 0.087 0.000 0.991 113 E CA 1.181 57.626 56.400 0.074 0.000 0.799 113 E CB -0.217 29.509 29.700 0.044 0.000 0.748 113 E HN 0.549 nan 8.360 nan 0.000 0.449 114 N N 0.710 119.468 118.700 0.096 0.000 2.120 114 N HA -0.130 4.632 4.740 0.036 0.000 0.188 114 N C 1.874 177.445 175.510 0.101 0.000 1.024 114 N CA 0.904 53.997 53.050 0.072 0.000 0.852 114 N CB -0.205 38.311 38.487 0.048 0.000 1.003 114 N HN 0.145 nan 8.380 nan 0.000 0.424 115 L N 0.210 121.546 121.223 0.188 0.000 2.291 115 L HA 0.022 4.384 4.340 0.036 0.000 0.214 115 L C 2.003 179.122 176.870 0.415 0.000 1.120 115 L CA 0.337 55.342 54.840 0.275 0.000 0.799 115 L CB -0.052 42.164 42.059 0.261 0.000 0.925 115 L HN 0.098 nan 8.230 nan 0.000 0.446 116 L N -1.242 120.172 121.223 0.317 0.000 2.249 116 L HA 0.003 4.364 4.340 0.036 0.000 0.207 116 L C 2.725 179.657 176.870 0.104 0.000 1.090 116 L CA 0.687 55.627 54.840 0.167 0.000 0.802 116 L CB -0.380 41.636 42.059 -0.071 0.000 0.947 116 L HN 0.176 nan 8.230 nan 0.000 0.453 117 A N 0.894 123.744 122.820 0.050 0.000 1.927 117 A HA -0.180 4.162 4.320 0.036 0.000 0.220 117 A C -0.078 177.476 177.584 -0.050 0.000 1.185 117 A CA 1.864 53.904 52.037 0.005 0.000 0.639 117 A CB -1.830 17.171 19.000 0.001 0.000 0.820 117 A HN 0.285 nan 8.150 nan 0.000 0.451 118 P HA -0.152 nan 4.420 nan 0.000 0.216 118 P C 0.715 177.801 177.300 -0.356 0.000 1.150 118 P CA 1.258 64.141 63.100 -0.362 0.000 0.837 118 P CB -0.172 31.113 31.700 -0.692 0.000 0.786 119 Y N -1.766 118.597 120.300 0.104 0.000 2.510 119 Y HA 0.116 4.688 4.550 0.037 0.000 0.273 119 Y C 1.387 177.418 175.900 0.218 0.000 1.119 119 Y CA -0.644 57.541 58.100 0.142 0.000 1.286 119 Y CB -0.617 37.947 38.460 0.173 0.000 1.061 119 Y HN -0.159 nan 8.280 nan 0.000 0.542 120 L N 0.388 121.795 121.223 0.306 0.000 2.472 120 L HA -0.060 4.302 4.340 0.036 0.000 0.273 120 L C 1.393 178.361 176.870 0.163 0.000 1.254 120 L CA 0.351 55.382 54.840 0.318 0.000 0.823 120 L CB 0.090 42.250 42.059 0.169 0.000 1.096 120 L HN 0.284 nan 8.230 nan 0.000 0.521 121 E N -0.744 119.529 120.200 0.122 0.000 4.609 121 E HA -0.373 3.999 4.350 0.036 0.000 0.178 121 E C 1.859 178.451 176.600 -0.013 0.000 1.274 121 E CA 2.070 58.493 56.400 0.039 0.000 2.344 121 E CB -0.656 29.062 29.700 0.029 0.000 1.833 121 E HN 0.635 nan 8.360 nan 0.000 0.404 122 R N -0.389 120.109 120.500 -0.004 0.000 2.154 122 R HA -0.147 4.214 4.340 0.036 0.000 0.248 122 R C 1.819 178.022 176.300 -0.162 0.000 1.155 122 R CA 1.547 57.624 56.100 -0.039 0.000 0.979 122 R CB -0.307 30.012 30.300 0.031 0.000 0.869 122 R HN 0.548 nan 8.270 nan 0.000 0.452 123 G N 0.685 109.297 108.800 -0.313 0.000 2.143 123 G HA2 -0.323 3.659 3.960 0.036 0.000 0.249 123 G HA3 -0.323 3.659 3.960 0.036 0.000 0.249 123 G C -0.282 173.897 174.900 -1.202 0.000 0.981 123 G CA 0.688 45.356 45.100 -0.719 0.000 0.665 123 G HN 0.474 nan 8.290 nan 0.000 0.528 124 K N -1.812 118.072 120.400 -0.859 0.000 2.555 124 K HA 0.842 5.184 4.320 0.036 0.000 0.279 124 K C -0.807 175.712 176.600 -0.134 0.000 0.986 124 K CA -0.407 55.575 56.287 -0.510 0.000 0.880 124 K CB 1.906 34.246 32.500 -0.266 0.000 1.474 124 K HN 0.865 nan 8.250 nan 0.000 0.433 125 S N 0.053 115.717 115.700 -0.060 0.000 2.611 125 S HA 0.185 4.677 4.470 0.036 0.000 0.270 125 S C -2.282 172.232 174.600 -0.143 0.000 1.131 125 S CA -0.765 57.353 58.200 -0.137 0.000 0.826 125 S CB 1.642 64.790 63.200 -0.087 0.000 1.095 125 S HN 0.741 nan 8.310 nan 0.000 0.461 126 D N 2.922 123.205 120.400 -0.196 0.000 2.460 126 D HA 0.323 4.985 4.640 0.036 0.000 0.232 126 D C 1.206 177.457 176.300 -0.082 0.000 1.079 126 D CA -0.475 53.451 54.000 -0.123 0.000 0.864 126 D CB 0.599 41.349 40.800 -0.083 0.000 1.048 126 D HN 0.577 nan 8.370 nan 0.000 0.523 127 L N 2.762 123.955 121.223 -0.049 0.000 2.349 127 L HA -0.134 4.228 4.340 0.036 0.000 0.220 127 L C 1.931 178.881 176.870 0.134 0.000 1.130 127 L CA 0.528 55.395 54.840 0.044 0.000 0.791 127 L CB 0.036 42.097 42.059 0.003 0.000 0.918 127 L HN 0.339 nan 8.230 nan 0.000 0.444 128 V N -1.074 118.882 119.914 0.071 0.000 2.575 128 V HA -0.043 4.099 4.120 0.036 0.000 0.242 128 V C 1.830 177.967 176.094 0.072 0.000 1.045 128 V CA 1.166 63.515 62.300 0.081 0.000 1.065 128 V CB -0.305 31.552 31.823 0.056 0.000 0.717 128 V HN 0.429 nan 8.190 nan 0.000 0.467 129 N N 0.147 118.873 118.700 0.042 0.000 2.387 129 N HA -0.050 4.712 4.740 0.036 0.000 0.176 129 N C 1.349 176.885 175.510 0.043 0.000 1.022 129 N CA 1.051 54.125 53.050 0.039 0.000 0.883 129 N CB -0.173 38.327 38.487 0.023 0.000 1.019 129 N HN 0.369 nan 8.380 nan 0.000 0.435 130 D N -0.546 119.843 120.400 -0.018 0.000 2.277 130 D HA 0.006 4.668 4.640 0.036 0.000 0.208 130 D C 1.039 177.433 176.300 0.156 0.000 0.962 130 D CA 0.562 54.517 54.000 -0.075 0.000 0.865 130 D CB 0.203 40.612 40.800 -0.652 0.000 0.939 130 D HN 0.208 nan 8.370 nan 0.000 0.510 131 F N -0.409 119.537 119.950 -0.006 0.000 2.334 131 F HA 0.297 4.846 4.527 0.036 0.000 0.269 131 F C 2.011 177.881 175.800 0.117 0.000 0.879 131 F CA 0.703 58.745 58.000 0.070 0.000 1.102 131 F CB -0.158 38.840 39.000 -0.003 0.000 1.032 131 F HN -0.105 nan 8.300 nan 0.000 0.782 132 G N 1.298 110.123 108.800 0.041 0.000 2.524 132 G HA2 -0.231 3.751 3.960 0.036 0.000 0.215 132 G HA3 -0.231 3.751 3.960 0.036 0.000 0.215 132 G C 1.542 176.451 174.900 0.015 0.000 1.239 132 G CA 1.126 46.228 45.100 0.004 0.000 0.798 132 G HN 0.306 nan 8.290 nan 0.000 0.557 133 K N -0.110 120.322 120.400 0.054 0.000 2.089 133 K HA -0.128 4.214 4.320 0.036 0.000 0.210 133 K C 2.726 179.342 176.600 0.026 0.000 1.048 133 K CA 1.947 58.271 56.287 0.062 0.000 0.926 133 K CB -0.364 32.186 32.500 0.083 0.000 0.714 133 K HN 0.313 nan 8.250 nan 0.000 0.448 134 T N 0.478 115.039 114.554 0.012 0.000 2.904 134 T HA -0.103 4.269 4.350 0.036 0.000 0.267 134 T C 1.437 176.091 174.700 -0.077 0.000 1.059 134 T CA 0.967 63.079 62.100 0.019 0.000 1.137 134 T CB -0.254 68.654 68.868 0.067 0.000 0.879 134 T HN 0.233 nan 8.240 nan 0.000 0.467 135 F N 2.582 122.332 119.950 -0.334 0.000 2.098 135 F HA 0.146 4.694 4.527 0.036 0.000 0.294 135 F C 2.505 178.195 175.800 -0.182 0.000 1.107 135 F CA 0.945 58.726 58.000 -0.365 0.000 1.234 135 F CB -0.819 37.762 39.000 -0.698 0.000 1.002 135 F HN 0.129 nan 8.300 nan 0.000 0.472 136 A N 0.406 123.075 122.820 -0.252 0.000 1.917 136 A HA -0.190 4.152 4.320 0.036 0.000 0.219 136 A C 2.307 179.728 177.584 -0.271 0.000 1.182 136 A CA 2.375 54.253 52.037 -0.265 0.000 0.633 136 A CB -1.540 17.452 19.000 -0.012 0.000 0.819 136 A HN 0.343 nan 8.150 nan 0.000 0.448 137 V N -0.854 118.941 119.914 -0.198 0.000 2.295 137 V HA -0.344 3.798 4.120 0.036 0.000 0.246 137 V C 2.664 178.655 176.094 -0.172 0.000 1.049 137 V CA 2.144 64.340 62.300 -0.174 0.000 1.024 137 V CB -1.125 30.639 31.823 -0.099 0.000 0.648 137 V HN 0.728 nan 8.190 nan 0.000 0.447 138 C N -0.766 118.409 119.300 -0.208 0.000 2.425 138 C HA -0.085 4.397 4.460 0.036 0.000 0.277 138 C C 2.718 177.584 174.990 -0.206 0.000 1.280 138 C CA 0.626 59.529 59.018 -0.190 0.000 1.744 138 C CB -0.888 26.724 27.740 -0.213 0.000 1.989 138 C HN 0.443 nan 8.230 nan 0.000 0.491 139 V N 0.855 120.566 119.914 -0.338 0.000 2.223 139 V HA -0.250 3.892 4.120 0.036 0.000 0.244 139 V C 2.541 178.590 176.094 -0.074 0.000 1.045 139 V CA 2.687 64.852 62.300 -0.225 0.000 1.000 139 V CB -1.372 30.251 31.823 -0.334 0.000 0.635 139 V HN 0.537 nan 8.190 nan 0.000 0.445 140 T N 0.075 114.572 114.554 -0.094 0.000 2.721 140 T HA -0.296 4.076 4.350 0.036 0.000 0.268 140 T C 1.813 176.476 174.700 -0.061 0.000 1.038 140 T CA 2.100 64.156 62.100 -0.074 0.000 1.145 140 T CB -0.354 68.452 68.868 -0.103 0.000 0.858 140 T HN 0.341 nan 8.240 nan 0.000 0.459 141 M N 0.694 120.257 119.600 -0.061 0.000 2.229 141 M HA -0.069 4.433 4.480 0.036 0.000 0.264 141 M C 1.842 178.134 176.300 -0.012 0.000 1.063 141 M CA 1.199 56.484 55.300 -0.025 0.000 1.114 141 M CB -0.321 32.269 32.600 -0.016 0.000 1.387 141 M HN 0.081 nan 8.290 nan 0.000 0.420 142 D N 0.197 120.587 120.400 -0.017 0.000 2.183 142 D HA -0.115 4.547 4.640 0.036 0.000 0.203 142 D C 1.843 178.147 176.300 0.006 0.000 0.969 142 D CA 1.046 55.048 54.000 0.003 0.000 0.842 142 D CB -0.174 40.636 40.800 0.017 0.000 0.957 142 D HN 0.373 nan 8.370 nan 0.000 0.484 143 M N -0.031 119.565 119.600 -0.006 0.000 2.200 143 M HA -0.061 4.441 4.480 0.036 0.000 0.265 143 M C 1.572 177.836 176.300 -0.060 0.000 1.066 143 M CA 1.130 56.400 55.300 -0.050 0.000 1.127 143 M CB 0.182 32.692 32.600 -0.150 0.000 1.379 143 M HN -0.064 nan 8.290 nan 0.000 0.420 144 L N -0.617 120.579 121.223 -0.044 0.000 2.446 144 L HA 0.195 4.557 4.340 0.036 0.000 0.219 144 L C 1.375 178.234 176.870 -0.018 0.000 1.116 144 L CA 0.513 55.335 54.840 -0.030 0.000 0.844 144 L CB -0.318 41.735 42.059 -0.010 0.000 0.970 144 L HN 0.638 nan 8.230 nan 0.000 0.457 145 G N 0.613 109.406 108.800 -0.011 0.000 2.143 145 G HA2 -0.268 3.714 3.960 0.036 0.000 0.248 145 G HA3 -0.268 3.714 3.960 0.036 0.000 0.248 145 G C 0.174 175.079 174.900 0.009 0.000 0.991 145 G CA -0.025 45.070 45.100 -0.008 0.000 0.689 145 G HN 0.209 nan 8.290 nan 0.000 0.522 146 L N 0.057 121.301 121.223 0.036 0.000 2.466 146 L HA 0.484 4.846 4.340 0.036 0.000 0.257 146 L C 0.809 177.724 176.870 0.075 0.000 1.189 146 L CA -0.708 54.181 54.840 0.080 0.000 0.813 146 L CB 0.393 42.553 42.059 0.168 0.000 1.118 146 L HN 0.125 nan 8.230 nan 0.000 0.471 147 D N 0.306 120.770 120.400 0.105 0.000 2.339 147 D HA 0.022 4.684 4.640 0.036 0.000 0.256 147 D C 0.672 177.026 176.300 0.089 0.000 1.214 147 D CA 0.141 54.192 54.000 0.085 0.000 0.877 147 D CB 1.031 41.885 40.800 0.091 0.000 1.111 147 D HN 0.342 nan 8.370 nan 0.000 0.478 148 K N 2.706 123.140 120.400 0.057 0.000 2.442 148 K HA -0.028 4.313 4.320 0.036 0.000 0.198 148 K C 1.730 178.390 176.600 0.099 0.000 1.042 148 K CA 0.601 56.917 56.287 0.049 0.000 0.958 148 K CB 0.240 32.740 32.500 0.000 0.000 0.766 148 K HN 0.372 nan 8.250 nan 0.000 0.474 149 R N 0.261 120.821 120.500 0.099 0.000 2.152 149 R HA -0.101 4.261 4.340 0.036 0.000 0.232 149 R C 0.569 176.936 176.300 0.112 0.000 1.117 149 R CA 1.192 57.364 56.100 0.121 0.000 0.981 149 R CB -0.050 30.297 30.300 0.079 0.000 0.870 149 R HN 0.184 nan 8.270 nan 0.000 0.451 150 D N -0.112 120.330 120.400 0.070 0.000 2.336 150 D HA -0.024 4.638 4.640 0.036 0.000 0.228 150 D C 1.226 177.431 176.300 -0.159 0.000 1.120 150 D CA 0.343 54.312 54.000 -0.051 0.000 0.839 150 D CB -0.044 40.752 40.800 -0.006 0.000 0.932 150 D HN 0.544 nan 8.370 nan 0.000 0.509 151 H N -0.099 118.899 119.070 -0.119 0.000 2.422 151 H HA -0.023 4.555 4.556 0.036 0.000 0.298 151 H C 1.564 176.785 175.328 -0.179 0.000 1.098 151 H CA 1.347 57.313 56.048 -0.137 0.000 1.315 151 H CB -0.011 29.698 29.762 -0.089 0.000 1.382 151 H HN 0.088 nan 8.280 nan 0.000 0.523 152 E N 1.218 120.935 120.200 -0.805 0.000 2.028 152 E HA -0.129 4.243 4.350 0.036 0.000 0.191 152 E C 2.122 178.423 176.600 -0.498 0.000 0.988 152 E CA 1.168 57.224 56.400 -0.574 0.000 0.799 152 E CB 0.069 29.471 29.700 -0.497 0.000 0.755 152 E HN 0.492 nan 8.360 nan 0.000 0.447 153 K N 0.396 120.430 120.400 -0.610 0.000 2.077 153 K HA -0.231 4.111 4.320 0.036 0.000 0.213 153 K C 2.194 177.967 176.600 -1.378 0.000 1.051 153 K CA 1.472 57.113 56.287 -1.078 0.000 0.929 153 K CB -0.371 31.411 32.500 -1.196 0.000 0.715 153 K HN 0.191 nan 8.250 nan 0.000 0.451 154 I N 0.858 120.924 120.570 -0.840 0.000 2.286 154 I HA -0.213 3.979 4.170 0.036 0.000 0.245 154 I C 2.359 178.351 176.117 -0.208 0.000 1.104 154 I CA 0.889 61.894 61.300 -0.492 0.000 1.397 154 I CB -0.106 37.725 38.000 -0.280 0.000 1.072 154 I HN 0.051 nan 8.210 nan 0.000 0.417 155 S N 0.106 115.704 115.700 -0.170 0.000 2.370 155 S HA -0.271 4.221 4.470 0.036 0.000 0.226 155 S C 1.883 176.509 174.600 0.042 0.000 1.033 155 S CA 1.602 59.802 58.200 -0.000 0.000 1.011 155 S CB -0.318 62.880 63.200 -0.004 0.000 0.852 155 S HN 0.455 nan 8.310 nan 0.000 0.457 156 E N 0.172 120.313 120.200 -0.098 0.000 2.012 156 E HA -0.178 4.194 4.350 0.036 0.000 0.197 156 E C 1.824 178.515 176.600 0.152 0.000 1.007 156 E CA 1.504 57.902 56.400 -0.003 0.000 0.816 156 E CB -0.142 29.497 29.700 -0.101 0.000 0.762 156 E HN 0.567 nan 8.360 nan 0.000 0.451 157 W N 0.396 121.722 121.300 0.045 0.000 2.342 157 W HA -0.171 4.511 4.660 0.036 0.000 0.297 157 W C 2.394 178.904 176.519 -0.015 0.000 1.213 157 W CA 1.347 58.670 57.345 -0.037 0.000 1.251 157 W CB -1.592 27.777 29.460 -0.151 0.000 1.136 157 W HN 0.488 nan 8.180 nan 0.000 0.526 158 H N 0.192 119.359 119.070 0.161 0.000 2.387 158 H HA -0.131 4.447 4.556 0.036 0.000 0.299 158 H C 2.039 177.420 175.328 0.088 0.000 1.099 158 H CA 2.654 58.759 56.048 0.094 0.000 1.315 158 H CB -0.195 29.597 29.762 0.050 0.000 1.380 158 H HN -0.165 nan 8.280 nan 0.000 0.513 159 S N -0.496 115.120 115.700 -0.141 0.000 2.371 159 S HA -0.050 4.442 4.470 0.036 0.000 0.224 159 S C 2.454 177.026 174.600 -0.046 0.000 1.029 159 S CA 0.739 58.849 58.200 -0.150 0.000 0.978 159 S CB -0.780 62.438 63.200 0.030 0.000 0.833 159 S HN 0.721 nan 8.310 nan 0.000 0.466 160 G N 1.411 110.244 108.800 0.055 0.000 2.475 160 G HA2 -0.176 3.806 3.960 0.036 0.000 0.220 160 G HA3 -0.176 3.806 3.960 0.036 0.000 0.220 160 G C 1.365 176.275 174.900 0.017 0.000 1.125 160 G CA 1.213 46.332 45.100 0.031 0.000 0.755 160 G HN 0.442 nan 8.290 nan 0.000 0.565 161 V N 0.985 120.894 119.914 -0.009 0.000 2.500 161 V HA 0.083 4.225 4.120 0.036 0.000 0.243 161 V C 3.229 179.326 176.094 0.005 0.000 1.039 161 V CA 1.400 63.704 62.300 0.007 0.000 1.053 161 V CB -0.607 31.195 31.823 -0.035 0.000 0.695 161 V HN 0.453 nan 8.190 nan 0.000 0.463 162 A N 0.456 123.210 122.820 -0.109 0.000 1.915 162 A HA -0.404 3.938 4.320 0.036 0.000 0.220 162 A C 1.906 179.470 177.584 -0.034 0.000 1.198 162 A CA 2.802 54.764 52.037 -0.125 0.000 0.647 162 A CB -0.959 17.884 19.000 -0.261 0.000 0.825 162 A HN 0.585 nan 8.150 nan 0.000 0.456 163 D N -1.724 118.676 120.400 0.000 0.000 2.106 163 D HA -0.172 4.490 4.640 0.036 0.000 0.191 163 D C 1.598 177.928 176.300 0.050 0.000 0.997 163 D CA 1.708 55.724 54.000 0.028 0.000 0.834 163 D CB -0.291 40.540 40.800 0.052 0.000 0.956 163 D HN 0.460 nan 8.370 nan 0.000 0.448 164 F N 0.444 120.372 119.950 -0.038 0.000 2.147 164 F HA -0.248 4.301 4.527 0.037 0.000 0.301 164 F C 1.814 177.587 175.800 -0.044 0.000 1.084 164 F CA 1.329 59.310 58.000 -0.032 0.000 1.268 164 F CB 0.001 38.980 39.000 -0.035 0.000 1.009 164 F HN 0.021 nan 8.300 nan 0.000 0.486 165 I N -1.331 119.352 120.570 0.189 0.000 2.260 165 I HA -0.230 3.962 4.170 0.036 0.000 0.237 165 I C 2.227 178.306 176.117 -0.063 0.000 1.075 165 I CA 1.485 62.816 61.300 0.052 0.000 1.376 165 I CB -1.055 36.920 38.000 -0.042 0.000 1.107 165 I HN -0.060 nan 8.210 nan 0.000 0.420 166 T N 0.535 115.037 114.554 -0.087 0.000 2.737 166 T HA -0.104 4.268 4.350 0.036 0.000 0.269 166 T C 1.070 175.771 174.700 0.002 0.000 1.040 166 T CA 0.869 62.932 62.100 -0.062 0.000 1.142 166 T CB -0.376 68.491 68.868 -0.001 0.000 0.861 166 T HN 0.178 nan 8.240 nan 0.000 0.456 167 S N 0.695 116.383 115.700 -0.020 0.000 2.562 167 S HA 0.250 4.742 4.470 0.036 0.000 0.281 167 S C 1.495 176.070 174.600 -0.042 0.000 1.333 167 S CA -0.486 57.693 58.200 -0.035 0.000 1.052 167 S CB 0.521 63.679 63.200 -0.068 0.000 0.884 167 S HN 0.261 nan 8.310 nan 0.000 0.506 168 I N 1.700 122.245 120.570 -0.042 0.000 2.233 168 I HA -0.057 4.135 4.170 0.036 0.000 0.243 168 I C 1.263 177.338 176.117 -0.069 0.000 1.093 168 I CA 0.539 61.808 61.300 -0.051 0.000 1.380 168 I CB -0.282 37.678 38.000 -0.068 0.000 1.067 168 I HN 0.632 nan 8.210 nan 0.000 0.413 169 S N -1.003 114.649 115.700 -0.081 0.000 2.607 169 S HA 0.606 5.098 4.470 0.036 0.000 0.273 169 S C -0.958 173.580 174.600 -0.102 0.000 1.148 169 S CA -0.893 57.249 58.200 -0.097 0.000 0.833 169 S CB 2.590 65.744 63.200 -0.078 0.000 1.130 169 S HN 0.169 nan 8.310 nan 0.000 0.470 170 Q N 0.677 120.406 119.800 -0.117 0.000 2.421 170 Q HA 0.594 4.956 4.340 0.036 0.000 0.280 170 Q C -0.746 175.209 176.000 -0.075 0.000 1.085 170 Q CA -0.897 54.843 55.803 -0.106 0.000 0.807 170 Q CB 2.541 31.180 28.738 -0.165 0.000 1.405 170 Q HN 0.974 nan 8.270 nan 0.000 0.419 171 S N 0.300 115.970 115.700 -0.049 0.000 2.593 171 S HA 0.220 4.711 4.470 0.036 0.000 0.269 171 S C -2.069 172.515 174.600 -0.027 0.000 1.334 171 S CA -0.931 57.249 58.200 -0.034 0.000 1.015 171 S CB 0.632 63.818 63.200 -0.024 0.000 0.912 171 S HN 0.428 nan 8.310 nan 0.000 0.541 172 P HA 0.003 nan 4.420 nan 0.000 0.226 172 P C 1.237 178.542 177.300 0.009 0.000 1.153 172 P CA 0.773 63.869 63.100 -0.007 0.000 0.777 172 P CB 0.087 31.783 31.700 -0.007 0.000 0.794 173 E N 0.246 120.449 120.200 0.005 0.000 2.046 173 E HA -0.134 4.238 4.350 0.036 0.000 0.190 173 E C 1.933 178.567 176.600 0.057 0.000 0.982 173 E CA 1.111 57.520 56.400 0.014 0.000 0.800 173 E CB -0.564 29.130 29.700 -0.010 0.000 0.756 173 E HN 0.054 nan 8.360 nan 0.000 0.449 174 A N 1.422 124.272 122.820 0.051 0.000 1.877 174 A HA -0.195 4.147 4.320 0.036 0.000 0.216 174 A C 2.235 179.886 177.584 0.111 0.000 1.186 174 A CA 1.798 53.894 52.037 0.098 0.000 0.620 174 A CB -0.643 18.384 19.000 0.045 0.000 0.822 174 A HN 0.268 nan 8.150 nan 0.000 0.443 175 R N 0.181 120.703 120.500 0.036 0.000 2.105 175 R HA -0.078 4.284 4.340 0.036 0.000 0.239 175 R C 2.047 178.428 176.300 0.134 0.000 1.135 175 R CA 2.009 58.124 56.100 0.025 0.000 0.967 175 R CB -0.652 29.621 30.300 -0.045 0.000 0.861 175 R HN 0.386 nan 8.270 nan 0.000 0.442 176 A N -0.375 122.516 122.820 0.119 0.000 1.873 176 A HA -0.182 4.160 4.320 0.036 0.000 0.215 176 A C 2.125 179.829 177.584 0.199 0.000 1.186 176 A CA 1.715 53.833 52.037 0.135 0.000 0.616 176 A CB -0.992 18.059 19.000 0.086 0.000 0.823 176 A HN 0.671 nan 8.150 nan 0.000 0.442 177 H N 0.470 119.608 119.070 0.113 0.000 2.387 177 H HA -0.052 4.525 4.556 0.036 0.000 0.299 177 H C 2.120 177.622 175.328 0.290 0.000 1.090 177 H CA 1.965 58.116 56.048 0.171 0.000 1.332 177 H CB -0.225 29.597 29.762 0.101 0.000 1.386 177 H HN 0.376 nan 8.280 nan 0.000 0.516 178 S N -0.124 115.611 115.700 0.059 0.000 2.383 178 S HA -0.104 4.388 4.470 0.036 0.000 0.227 178 S C 2.164 176.815 174.600 0.084 0.000 1.026 178 S CA 1.037 59.275 58.200 0.064 0.000 0.981 178 S CB -0.381 62.996 63.200 0.295 0.000 0.818 178 S HN 0.399 nan 8.310 nan 0.000 0.472 179 L N 0.280 121.597 121.223 0.157 0.000 2.093 179 L HA -0.014 4.348 4.340 0.036 0.000 0.208 179 L C 2.018 178.917 176.870 0.048 0.000 1.085 179 L CA 1.419 56.310 54.840 0.086 0.000 0.755 179 L CB -0.371 41.769 42.059 0.134 0.000 0.904 179 L HN 0.508 nan 8.230 nan 0.000 0.435 180 W N -0.497 120.752 121.300 -0.086 0.000 2.358 180 W HA -0.244 4.438 4.660 0.036 0.000 0.303 180 W C 2.491 178.879 176.519 -0.219 0.000 1.208 180 W CA 1.820 59.098 57.345 -0.111 0.000 1.274 180 W CB -0.657 28.788 29.460 -0.026 0.000 1.138 180 W HN 0.194 nan 8.180 nan 0.000 0.515 181 C N 0.355 119.518 119.300 -0.228 0.000 2.413 181 C HA -0.209 4.273 4.460 0.036 0.000 0.276 181 C C 2.897 177.584 174.990 -0.505 0.000 1.248 181 C CA 1.824 60.557 59.018 -0.475 0.000 1.742 181 C CB -1.405 26.243 27.740 -0.154 0.000 2.017 181 C HN 0.411 nan 8.230 nan 0.000 0.481 182 S N 0.312 115.827 115.700 -0.309 0.000 2.368 182 S HA -0.211 4.281 4.470 0.036 0.000 0.225 182 S C 1.700 176.102 174.600 -0.331 0.000 1.030 182 S CA 1.466 59.504 58.200 -0.270 0.000 0.999 182 S CB -0.408 62.660 63.200 -0.219 0.000 0.844 182 S HN 0.720 nan 8.310 nan 0.000 0.459 183 E N 0.901 120.888 120.200 -0.355 0.000 2.058 183 E HA -0.170 4.202 4.350 0.036 0.000 0.194 183 E C 2.315 178.601 176.600 -0.523 0.000 0.997 183 E CA 1.019 57.208 56.400 -0.351 0.000 0.801 183 E CB 0.008 29.540 29.700 -0.281 0.000 0.746 183 E HN 0.286 nan 8.360 nan 0.000 0.450 184 Q N 0.081 119.348 119.800 -0.888 0.000 2.084 184 Q HA -0.139 4.223 4.340 0.036 0.000 0.202 184 Q C 2.430 177.770 176.000 -1.099 0.000 0.978 184 Q CA 0.998 56.035 55.803 -1.277 0.000 0.844 184 Q CB -0.300 27.054 28.738 -2.306 0.000 0.898 184 Q HN 0.369 nan 8.270 nan 0.000 0.426 185 L N 0.281 121.000 121.223 -0.841 0.000 2.017 185 L HA -0.202 4.160 4.340 0.036 0.000 0.208 185 L C 2.473 179.236 176.870 -0.179 0.000 1.073 185 L CA 1.153 55.765 54.840 -0.380 0.000 0.745 185 L CB -0.347 41.600 42.059 -0.187 0.000 0.894 185 L HN 0.116 nan 8.230 nan 0.000 0.432 186 S N -0.662 114.913 115.700 -0.209 0.000 2.353 186 S HA -0.276 4.216 4.470 0.036 0.000 0.222 186 S C 1.832 176.370 174.600 -0.105 0.000 1.035 186 S CA 1.422 59.544 58.200 -0.131 0.000 1.025 186 S CB -0.311 62.803 63.200 -0.143 0.000 0.902 186 S HN 0.462 nan 8.310 nan 0.000 0.440 187 Q N -1.017 118.692 119.800 -0.152 0.000 2.436 187 Q HA -0.034 4.328 4.340 0.036 0.000 0.209 187 Q C 1.592 177.565 176.000 -0.045 0.000 0.965 187 Q CA 0.806 56.544 55.803 -0.109 0.000 0.910 187 Q CB -0.118 28.538 28.738 -0.137 0.000 0.980 187 Q HN 0.681 nan 8.270 nan 0.000 0.491 188 Y N 0.234 120.437 120.300 -0.162 0.000 2.231 188 Y HA -0.047 4.525 4.550 0.037 0.000 0.294 188 Y C 1.612 177.496 175.900 -0.027 0.000 1.120 188 Y CA 0.991 59.055 58.100 -0.061 0.000 1.141 188 Y CB 0.142 38.608 38.460 0.011 0.000 1.022 188 Y HN -0.030 nan 8.280 nan 0.000 0.523 189 L N -0.732 120.558 121.223 0.113 0.000 2.109 189 L HA -0.169 4.193 4.340 0.036 0.000 0.207 189 L C 2.374 179.213 176.870 -0.051 0.000 1.086 189 L CA 1.071 55.930 54.840 0.032 0.000 0.760 189 L CB -0.440 41.669 42.059 0.083 0.000 0.910 189 L HN 0.316 nan 8.230 nan 0.000 0.437 190 M N 0.547 120.115 119.600 -0.053 0.000 2.086 190 M HA -0.085 4.416 4.480 0.036 0.000 0.261 190 M C -0.703 175.555 176.300 -0.070 0.000 1.067 190 M CA 2.115 57.381 55.300 -0.058 0.000 1.116 190 M CB -1.141 31.425 32.600 -0.056 0.000 1.348 190 M HN -0.074 nan 8.290 nan 0.000 0.407 191 P HA -0.093 nan 4.420 nan 0.000 0.217 191 P C 1.667 178.908 177.300 -0.099 0.000 1.150 191 P CA 1.230 64.275 63.100 -0.091 0.000 0.832 191 P CB -0.192 31.443 31.700 -0.107 0.000 0.787 192 V N -0.537 119.299 119.914 -0.129 0.000 2.594 192 V HA -0.212 3.930 4.120 0.036 0.000 0.253 192 V C 2.283 178.328 176.094 -0.080 0.000 1.069 192 V CA 1.441 63.669 62.300 -0.119 0.000 1.082 192 V CB -1.107 30.623 31.823 -0.155 0.000 0.680 192 V HN 0.084 nan 8.190 nan 0.000 0.469 193 I N -0.539 119.990 120.570 -0.068 0.000 2.233 193 I HA -0.159 4.032 4.170 0.036 0.000 0.243 193 I C 2.573 178.659 176.117 -0.052 0.000 1.093 193 I CA 1.313 62.581 61.300 -0.054 0.000 1.380 193 I CB -0.421 37.553 38.000 -0.045 0.000 1.067 193 I HN 0.216 nan 8.210 nan 0.000 0.413 194 K N 0.610 120.978 120.400 -0.052 0.000 2.057 194 K HA -0.194 4.148 4.320 0.036 0.000 0.206 194 K C 1.955 178.527 176.600 -0.048 0.000 1.050 194 K CA 1.021 57.280 56.287 -0.047 0.000 0.935 194 K CB -0.406 32.067 32.500 -0.044 0.000 0.715 194 K HN 0.357 nan 8.250 nan 0.000 0.439 195 E N 1.469 121.636 120.200 -0.054 0.000 2.130 195 E HA -0.214 4.158 4.350 0.036 0.000 0.196 195 E C 1.735 178.305 176.600 -0.050 0.000 0.998 195 E CA 1.353 57.722 56.400 -0.053 0.000 0.806 195 E CB 0.158 29.821 29.700 -0.061 0.000 0.738 195 E HN 0.246 nan 8.360 nan 0.000 0.459 196 R N -0.645 119.823 120.500 -0.054 0.000 2.265 196 R HA 0.057 4.419 4.340 0.036 0.000 0.194 196 R C 2.338 178.605 176.300 -0.055 0.000 0.931 196 R CA 0.420 56.486 56.100 -0.056 0.000 1.032 196 R CB 0.004 30.266 30.300 -0.063 0.000 0.980 196 R HN -0.057 nan 8.270 nan 0.000 0.497 197 R N 1.165 121.635 120.500 -0.050 0.000 2.105 197 R HA -0.121 4.240 4.340 0.036 0.000 0.239 197 R C 1.791 178.067 176.300 -0.041 0.000 1.135 197 R CA 2.077 58.150 56.100 -0.045 0.000 0.967 197 R CB -0.238 30.038 30.300 -0.039 0.000 0.861 197 R HN 0.234 nan 8.270 nan 0.000 0.442 198 V N -3.224 116.667 119.914 -0.039 0.000 2.788 198 V HA 0.235 4.377 4.120 0.036 0.000 0.241 198 V C 0.724 176.797 176.094 -0.035 0.000 1.083 198 V CA 0.676 62.956 62.300 -0.034 0.000 1.103 198 V CB -0.383 31.421 31.823 -0.030 0.000 0.800 198 V HN 0.257 nan 8.190 nan 0.000 0.476 199 N N 2.090 120.766 118.700 -0.039 0.000 2.800 199 N HA 0.417 5.179 4.740 0.036 0.000 0.240 199 N C -3.077 172.404 175.510 -0.047 0.000 1.096 199 N CA -1.602 51.424 53.050 -0.040 0.000 0.877 199 N CB 1.527 39.993 38.487 -0.036 0.000 1.138 199 N HN 0.273 nan 8.380 nan 0.000 0.509 200 P HA 0.135 nan 4.420 nan 0.000 0.268 200 P C 0.365 177.627 177.300 -0.064 0.000 1.204 200 P CA -0.042 63.019 63.100 -0.065 0.000 0.768 200 P CB 0.905 32.563 31.700 -0.071 0.000 0.842 201 G N 0.548 109.305 108.800 -0.071 0.000 2.641 201 G HA2 0.309 4.290 3.960 0.036 0.000 0.239 201 G HA3 0.309 4.290 3.960 0.036 0.000 0.239 201 G C -0.104 174.743 174.900 -0.089 0.000 1.402 201 G CA -0.365 44.693 45.100 -0.069 0.000 1.046 201 G HN 0.406 nan 8.290 nan 0.000 0.565 202 S N 0.457 116.102 115.700 -0.092 0.000 2.661 202 S HA 0.235 4.727 4.470 0.036 0.000 0.245 202 S C -0.245 174.281 174.600 -0.123 0.000 1.117 202 S CA -0.554 57.574 58.200 -0.121 0.000 1.091 202 S CB -0.749 62.374 63.200 -0.128 0.000 0.887 202 S HN 0.624 nan 8.310 nan 0.000 0.491 203 D N 0.100 120.435 120.400 -0.108 0.000 2.494 203 D HA 0.178 4.840 4.640 0.036 0.000 0.259 203 D C 1.258 177.484 176.300 -0.124 0.000 1.109 203 D CA -0.788 53.156 54.000 -0.093 0.000 1.040 203 D CB 0.813 41.573 40.800 -0.066 0.000 1.175 203 D HN 0.155 nan 8.370 nan 0.000 0.584 204 L N 0.123 121.283 121.223 -0.105 0.000 1.994 204 L HA -0.104 4.258 4.340 0.036 0.000 0.208 204 L C 2.454 179.248 176.870 -0.126 0.000 1.071 204 L CA 1.318 56.085 54.840 -0.122 0.000 0.745 204 L CB -0.438 41.575 42.059 -0.078 0.000 0.892 204 L HN 0.487 nan 8.230 nan 0.000 0.431 205 I N -1.119 119.399 120.570 -0.087 0.000 2.194 205 I HA -0.370 3.822 4.170 0.036 0.000 0.246 205 I C 2.454 178.512 176.117 -0.100 0.000 1.093 205 I CA 1.524 62.779 61.300 -0.075 0.000 1.355 205 I CB -0.549 37.420 38.000 -0.052 0.000 1.046 205 I HN 0.237 nan 8.210 nan 0.000 0.413 206 S N 0.714 116.346 115.700 -0.112 0.000 2.383 206 S HA -0.138 4.354 4.470 0.036 0.000 0.229 206 S C 1.972 176.472 174.600 -0.168 0.000 1.030 206 S CA 1.343 59.470 58.200 -0.122 0.000 1.002 206 S CB -0.268 62.862 63.200 -0.116 0.000 0.829 206 S HN 0.362 nan 8.310 nan 0.000 0.467 207 I N 0.919 121.338 120.570 -0.252 0.000 2.406 207 I HA -0.105 4.087 4.170 0.036 0.000 0.249 207 I C 1.933 177.855 176.117 -0.325 0.000 1.122 207 I CA 0.763 61.819 61.300 -0.405 0.000 1.431 207 I CB -0.340 37.189 38.000 -0.786 0.000 1.087 207 I HN 0.217 nan 8.210 nan 0.000 0.424 208 L N 0.547 121.640 121.223 -0.216 0.000 2.137 208 L HA -0.261 4.101 4.340 0.036 0.000 0.213 208 L C 1.845 178.676 176.870 -0.064 0.000 1.085 208 L CA 1.036 55.822 54.840 -0.090 0.000 0.760 208 L CB -0.598 41.432 42.059 -0.048 0.000 0.893 208 L HN 0.462 nan 8.230 nan 0.000 0.434 209 C N -0.736 118.514 119.300 -0.084 0.000 2.396 209 C HA 0.213 4.695 4.460 0.036 0.000 0.334 209 C C 1.021 175.974 174.990 -0.061 0.000 1.313 209 C CA -0.557 58.425 59.018 -0.060 0.000 1.719 209 C CB -2.150 25.556 27.740 -0.058 0.000 1.893 209 C HN 0.443 nan 8.230 nan 0.000 0.589 210 T N -1.474 113.038 114.554 -0.071 0.000 2.879 210 T HA 0.592 4.964 4.350 0.036 0.000 0.290 210 T C 0.037 174.732 174.700 -0.009 0.000 0.993 210 T CA 0.397 62.465 62.100 -0.054 0.000 0.975 210 T CB 1.515 70.329 68.868 -0.089 0.000 0.981 210 T HN 0.962 nan 8.240 nan 0.000 0.439 218 L N 1.980 123.208 121.223 0.009 0.000 2.360 218 L HA 0.611 4.973 4.340 0.036 0.000 0.271 218 L C 0.797 177.664 176.870 -0.004 0.000 1.057 218 L CA -0.220 54.622 54.840 0.005 0.000 0.803 218 L CB 1.907 43.971 42.059 0.009 0.000 1.207 218 L HN 0.642 nan 8.230 nan 0.000 0.445 219 S N -0.711 114.985 115.700 -0.006 0.000 2.730 219 S HA 0.270 4.762 4.470 0.036 0.000 0.284 219 S C 0.390 174.981 174.600 -0.015 0.000 1.153 219 S CA -0.827 57.367 58.200 -0.011 0.000 0.995 219 S CB 1.517 64.711 63.200 -0.011 0.000 1.058 219 S HN 0.585 nan 8.310 nan 0.000 0.552 220 D N 0.950 121.339 120.400 -0.019 0.000 2.078 220 D HA -0.079 4.583 4.640 0.036 0.000 0.193 220 D C 1.693 177.979 176.300 -0.024 0.000 0.990 220 D CA 1.457 55.442 54.000 -0.024 0.000 0.827 220 D CB -0.209 40.575 40.800 -0.026 0.000 0.975 220 D HN 0.606 nan 8.370 nan 0.000 0.451 221 K N 0.449 120.834 120.400 -0.024 0.000 2.283 221 K HA -0.095 4.247 4.320 0.036 0.000 0.202 221 K C 1.553 178.140 176.600 -0.022 0.000 1.048 221 K CA 0.667 56.939 56.287 -0.026 0.000 0.948 221 K CB 0.162 32.645 32.500 -0.027 0.000 0.742 221 K HN 0.070 nan 8.250 nan 0.000 0.458 222 D N 1.054 121.444 120.400 -0.016 0.000 2.103 222 D HA -0.047 4.615 4.640 0.036 0.000 0.199 222 D C 1.822 178.117 176.300 -0.008 0.000 0.978 222 D CA 0.875 54.868 54.000 -0.010 0.000 0.829 222 D CB -0.029 40.768 40.800 -0.005 0.000 0.981 222 D HN 0.110 nan 8.370 nan 0.000 0.464 223 I N 0.661 121.225 120.570 -0.010 0.000 2.361 223 I HA -0.236 3.956 4.170 0.036 0.000 0.251 223 I C 2.249 178.359 176.117 -0.012 0.000 1.133 223 I CA 0.332 61.627 61.300 -0.010 0.000 1.413 223 I CB -0.012 37.978 38.000 -0.016 0.000 1.073 223 I HN 0.025 nan 8.210 nan 0.000 0.424 224 L N 1.289 122.501 121.223 -0.018 0.000 1.976 224 L HA -0.126 4.236 4.340 0.036 0.000 0.209 224 L C 2.557 179.417 176.870 -0.016 0.000 1.071 224 L CA 2.260 57.089 54.840 -0.019 0.000 0.746 224 L CB -0.921 41.120 42.059 -0.029 0.000 0.890 224 L HN 0.174 nan 8.230 nan 0.000 0.432 225 A N -0.943 121.866 122.820 -0.019 0.000 2.076 225 A HA -0.171 4.170 4.320 0.036 0.000 0.220 225 A C 2.339 179.921 177.584 -0.004 0.000 1.160 225 A CA 1.886 53.913 52.037 -0.018 0.000 0.653 225 A CB -0.832 18.156 19.000 -0.021 0.000 0.801 225 A HN 0.553 nan 8.150 nan 0.000 0.455 226 L N -0.817 120.406 121.223 0.001 0.000 2.049 226 L HA -0.061 4.301 4.340 0.036 0.000 0.203 226 L C 2.396 179.272 176.870 0.010 0.000 1.074 226 L CA 1.119 55.965 54.840 0.010 0.000 0.749 226 L CB -0.256 41.811 42.059 0.014 0.000 0.907 226 L HN 0.387 nan 8.230 nan 0.000 0.439 227 I N -0.173 120.400 120.570 0.005 0.000 2.145 227 I HA -0.407 3.785 4.170 0.036 0.000 0.244 227 I C 2.415 178.541 176.117 0.015 0.000 1.075 227 I CA 1.611 62.915 61.300 0.006 0.000 1.332 227 I CB -0.338 37.665 38.000 0.006 0.000 1.033 227 I HN 0.266 nan 8.210 nan 0.000 0.410 228 L N 0.211 121.442 121.223 0.013 0.000 2.079 228 L HA -0.261 4.101 4.340 0.036 0.000 0.210 228 L C 2.305 179.193 176.870 0.030 0.000 1.081 228 L CA 1.376 56.227 54.840 0.019 0.000 0.752 228 L CB -0.635 41.421 42.059 -0.005 0.000 0.896 228 L HN 0.406 nan 8.230 nan 0.000 0.433 229 N N -0.689 118.026 118.700 0.024 0.000 2.250 229 N HA -0.089 4.673 4.740 0.036 0.000 0.181 229 N C 1.831 177.368 175.510 0.045 0.000 1.017 229 N CA 1.005 54.077 53.050 0.036 0.000 0.866 229 N CB 0.204 38.711 38.487 0.033 0.000 0.985 229 N HN 0.120 nan 8.380 nan 0.000 0.429 230 V N 1.940 121.871 119.914 0.029 0.000 2.427 230 V HA -0.182 3.960 4.120 0.036 0.000 0.248 230 V C 2.444 178.546 176.094 0.013 0.000 1.051 230 V CA 0.947 63.257 62.300 0.015 0.000 1.048 230 V CB -0.468 31.349 31.823 -0.011 0.000 0.666 230 V HN 0.198 nan 8.190 nan 0.000 0.456 231 L N -0.432 120.803 121.223 0.019 0.000 1.989 231 L HA -0.156 4.206 4.340 0.036 0.000 0.211 231 L C 2.263 179.164 176.870 0.053 0.000 1.071 231 L CA 2.003 56.850 54.840 0.013 0.000 0.749 231 L CB -0.647 41.435 42.059 0.038 0.000 0.890 231 L HN 0.116 nan 8.230 nan 0.000 0.431 232 L N -0.284 121.014 121.223 0.125 0.000 2.079 232 L HA -0.171 4.191 4.340 0.036 0.000 0.210 232 L C 2.684 179.657 176.870 0.172 0.000 1.081 232 L CA 2.016 56.978 54.840 0.204 0.000 0.752 232 L CB -1.915 40.222 42.059 0.130 0.000 0.896 232 L HN 0.508 nan 8.230 nan 0.000 0.433 233 A N -0.609 122.281 122.820 0.117 0.000 1.874 233 A HA 0.005 4.347 4.320 0.036 0.000 0.214 233 A C 2.394 180.053 177.584 0.125 0.000 1.189 233 A CA 1.342 53.454 52.037 0.126 0.000 0.615 233 A CB -0.538 18.527 19.000 0.109 0.000 0.830 233 A HN 0.365 nan 8.150 nan 0.000 0.443 234 A N -1.041 121.825 122.820 0.076 0.000 2.119 234 A HA 0.073 4.415 4.320 0.036 0.000 0.217 234 A C 2.124 179.755 177.584 0.078 0.000 1.153 234 A CA 1.969 54.054 52.037 0.081 0.000 0.692 234 A CB -0.706 18.300 19.000 0.009 0.000 0.799 234 A HN 0.445 nan 8.150 nan 0.000 0.458 235 T N -1.023 113.549 114.554 0.030 0.000 2.837 235 T HA -0.019 4.353 4.350 0.036 0.000 0.248 235 T C 1.852 176.599 174.700 0.078 0.000 1.033 235 T CA 1.109 63.183 62.100 -0.043 0.000 1.150 235 T CB -0.164 68.489 68.868 -0.360 0.000 0.865 235 T HN 0.586 nan 8.240 nan 0.000 0.425 236 E N 1.190 121.503 120.200 0.189 0.000 2.028 236 E HA -0.087 4.285 4.350 0.036 0.000 0.191 236 E C -0.769 175.941 176.600 0.183 0.000 0.988 236 E CA 1.050 57.588 56.400 0.231 0.000 0.799 236 E CB -0.524 29.326 29.700 0.250 0.000 0.755 236 E HN 0.308 nan 8.360 nan 0.000 0.447 237 P HA -0.135 nan 4.420 nan 0.000 0.217 237 P C 0.822 178.223 177.300 0.168 0.000 1.150 237 P CA 1.802 65.005 63.100 0.172 0.000 0.832 237 P CB -0.041 31.769 31.700 0.183 0.000 0.787 238 A N 0.129 123.055 122.820 0.177 0.000 1.851 238 A HA -0.267 4.075 4.320 0.036 0.000 0.216 238 A C 2.085 179.783 177.584 0.190 0.000 1.195 238 A CA 2.238 54.388 52.037 0.189 0.000 0.622 238 A CB -1.666 17.444 19.000 0.184 0.000 0.831 238 A HN 0.074 nan 8.150 nan 0.000 0.444 239 D N -0.265 120.241 120.400 0.177 0.000 2.472 239 D HA -0.227 4.435 4.640 0.036 0.000 0.194 239 D C 1.924 178.317 176.300 0.155 0.000 1.023 239 D CA 2.072 56.173 54.000 0.168 0.000 0.869 239 D CB -0.273 40.613 40.800 0.144 0.000 0.997 239 D HN 0.527 nan 8.370 nan 0.000 0.463 240 K N -0.353 120.134 120.400 0.145 0.000 2.097 240 K HA -0.061 4.281 4.320 0.036 0.000 0.205 240 K C 2.243 178.922 176.600 0.132 0.000 1.050 240 K CA 1.242 57.609 56.287 0.133 0.000 0.938 240 K CB -0.341 32.240 32.500 0.135 0.000 0.718 240 K HN 0.210 nan 8.250 nan 0.000 0.442 241 T N 2.577 117.212 114.554 0.136 0.000 2.674 241 T HA -0.160 4.212 4.350 0.036 0.000 0.265 241 T C 1.848 176.624 174.700 0.127 0.000 1.039 241 T CA 1.185 63.364 62.100 0.131 0.000 1.150 241 T CB -0.356 68.594 68.868 0.137 0.000 0.864 241 T HN 0.109 nan 8.240 nan 0.000 0.427 242 L N 1.461 122.763 121.223 0.131 0.000 2.079 242 L HA -0.008 4.354 4.340 0.036 0.000 0.210 242 L C 2.506 179.431 176.870 0.092 0.000 1.081 242 L CA 1.921 56.826 54.840 0.108 0.000 0.752 242 L CB -0.957 41.170 42.059 0.113 0.000 0.896 242 L HN 0.242 nan 8.230 nan 0.000 0.433 243 A N -0.757 122.127 122.820 0.107 0.000 1.897 243 A HA -0.055 4.287 4.320 0.036 0.000 0.215 243 A C 2.223 179.867 177.584 0.100 0.000 1.181 243 A CA 1.519 53.616 52.037 0.100 0.000 0.620 243 A CB -0.790 18.273 19.000 0.106 0.000 0.821 243 A HN 0.475 nan 8.150 nan 0.000 0.443 244 L N -1.123 120.160 121.223 0.098 0.000 2.131 244 L HA -0.172 4.190 4.340 0.036 0.000 0.210 244 L C 2.765 179.628 176.870 -0.011 0.000 1.092 244 L CA 1.501 56.377 54.840 0.060 0.000 0.759 244 L CB -0.331 41.798 42.059 0.116 0.000 0.903 244 L HN 0.531 nan 8.230 nan 0.000 0.435 245 M N -0.463 119.165 119.600 0.046 0.000 2.081 245 M HA -0.191 4.311 4.480 0.036 0.000 0.261 245 M C 2.293 178.581 176.300 -0.021 0.000 1.075 245 M CA 1.655 56.978 55.300 0.038 0.000 1.133 245 M CB 0.051 32.705 32.600 0.090 0.000 1.330 245 M HN 0.073 nan 8.290 nan 0.000 0.414 246 I N 0.034 120.607 120.570 0.004 0.000 2.185 246 I HA -0.336 3.856 4.170 0.036 0.000 0.246 246 I C 2.453 178.544 176.117 -0.043 0.000 1.088 246 I CA 1.842 63.131 61.300 -0.019 0.000 1.347 246 I CB -1.619 36.372 38.000 -0.015 0.000 1.041 246 I HN 0.451 nan 8.210 nan 0.000 0.415 247 Y N 1.539 121.744 120.300 -0.158 0.000 2.242 247 Y HA -0.214 4.357 4.550 0.036 0.000 0.291 247 Y C 2.769 178.469 175.900 -0.334 0.000 1.137 247 Y CA 1.736 59.697 58.100 -0.233 0.000 1.181 247 Y CB -0.411 37.893 38.460 -0.260 0.000 0.989 247 Y HN 0.231 nan 8.280 nan 0.000 0.527 248 H N -0.377 118.350 119.070 -0.570 0.000 2.502 248 H HA 0.050 4.628 4.556 0.037 0.000 0.283 248 H C 2.237 177.125 175.328 -0.733 0.000 1.015 248 H CA 1.149 56.620 56.048 -0.961 0.000 1.298 248 H CB -0.095 28.817 29.762 -1.417 0.000 1.411 248 H HN 0.397 nan 8.280 nan 0.000 0.556 249 L N -0.133 120.925 121.223 -0.276 0.000 2.179 249 L HA -0.052 4.310 4.340 0.036 0.000 0.208 249 L C 2.071 178.875 176.870 -0.110 0.000 1.096 249 L CA 0.498 55.292 54.840 -0.078 0.000 0.779 249 L CB -0.052 42.005 42.059 -0.003 0.000 0.922 249 L HN 0.182 nan 8.230 nan 0.000 0.443 250 L N -0.626 120.492 121.223 -0.174 0.000 2.341 250 L HA -0.090 4.272 4.340 0.036 0.000 0.214 250 L C 1.848 178.608 176.870 -0.184 0.000 1.115 250 L CA 0.422 55.179 54.840 -0.139 0.000 0.820 250 L CB -0.293 41.706 42.059 -0.100 0.000 0.944 250 L HN 0.283 nan 8.230 nan 0.000 0.452 251 N N 0.536 119.034 118.700 -0.337 0.000 2.446 251 N HA -0.072 4.690 4.740 0.036 0.000 0.179 251 N C -0.139 175.262 175.510 -0.182 0.000 1.054 251 N CA 0.470 53.324 53.050 -0.328 0.000 0.905 251 N CB 0.158 38.287 38.487 -0.595 0.000 0.973 251 N HN 0.208 nan 8.380 nan 0.000 0.448 252 N N 0.340 118.962 118.700 -0.130 0.000 2.918 252 N HA 0.228 4.990 4.740 0.036 0.000 0.270 252 N C -2.154 173.342 175.510 -0.022 0.000 1.536 252 N CA -1.357 51.667 53.050 -0.044 0.000 0.877 252 N CB 1.707 40.209 38.487 0.025 0.000 1.190 252 N HN 0.124 nan 8.380 nan 0.000 0.492 253 P HA -0.198 nan 4.420 nan 0.000 0.218 253 P C 0.646 177.943 177.300 -0.004 0.000 1.146 253 P CA 1.318 64.406 63.100 -0.021 0.000 0.813 253 P CB 0.617 32.306 31.700 -0.019 0.000 0.778 254 E N -0.225 119.977 120.200 0.003 0.000 2.299 254 E HA -0.067 4.305 4.350 0.036 0.000 0.193 254 E C 2.159 178.782 176.600 0.037 0.000 0.998 254 E CA 0.733 57.141 56.400 0.014 0.000 0.851 254 E CB -0.263 29.443 29.700 0.010 0.000 0.795 254 E HN 0.470 nan 8.360 nan 0.000 0.492 255 Q N -0.433 119.393 119.800 0.042 0.000 2.212 255 Q HA 0.018 4.379 4.340 0.036 0.000 0.199 255 Q C 2.034 178.058 176.000 0.041 0.000 0.950 255 Q CA 0.603 56.440 55.803 0.057 0.000 0.863 255 Q CB -0.021 28.740 28.738 0.038 0.000 0.944 255 Q HN 0.105 nan 8.270 nan 0.000 0.465 256 M N 1.306 120.922 119.600 0.027 0.000 2.117 256 M HA -0.178 4.324 4.480 0.036 0.000 0.262 256 M C 1.018 177.325 176.300 0.011 0.000 1.065 256 M CA 1.905 57.212 55.300 0.011 0.000 1.114 256 M CB -0.158 32.437 32.600 -0.008 0.000 1.361 256 M HN 0.107 nan 8.290 nan 0.000 0.408 257 N N -0.111 118.597 118.700 0.014 0.000 2.244 257 N HA -0.154 4.608 4.740 0.036 0.000 0.183 257 N C 1.168 176.693 175.510 0.025 0.000 1.016 257 N CA 1.264 54.322 53.050 0.013 0.000 0.866 257 N CB -0.218 38.275 38.487 0.010 0.000 0.980 257 N HN 0.402 nan 8.380 nan 0.000 0.430 258 D N 0.411 120.839 120.400 0.047 0.000 2.123 258 D HA -0.107 4.555 4.640 0.036 0.000 0.196 258 D C 1.986 178.320 176.300 0.058 0.000 0.992 258 D CA 0.868 54.916 54.000 0.079 0.000 0.833 258 D CB -0.345 40.564 40.800 0.182 0.000 0.954 258 D HN 0.075 nan 8.370 nan 0.000 0.455 259 V N 0.901 120.835 119.914 0.034 0.000 2.453 259 V HA -0.148 3.994 4.120 0.036 0.000 0.247 259 V C 2.615 178.715 176.094 0.010 0.000 1.048 259 V CA 0.809 63.120 62.300 0.018 0.000 1.049 259 V CB -0.357 31.472 31.823 0.009 0.000 0.672 259 V HN 0.179 nan 8.190 nan 0.000 0.457 260 L N -0.022 121.204 121.223 0.006 0.000 2.083 260 L HA -0.160 4.202 4.340 0.036 0.000 0.209 260 L C 2.652 179.522 176.870 0.000 0.000 1.083 260 L CA 1.562 56.400 54.840 -0.003 0.000 0.752 260 L CB -0.639 41.416 42.059 -0.007 0.000 0.899 260 L HN 0.382 nan 8.230 nan 0.000 0.433 261 A N -1.114 121.711 122.820 0.008 0.000 1.835 261 A HA -0.138 4.204 4.320 0.036 0.000 0.213 261 A C 1.066 178.656 177.584 0.010 0.000 1.210 261 A CA 1.032 53.073 52.037 0.008 0.000 0.605 261 A CB -0.213 18.793 19.000 0.010 0.000 0.860 261 A HN 0.295 nan 8.150 nan 0.000 0.447 262 D N -0.963 119.448 120.400 0.019 0.000 2.427 262 D HA 0.302 4.963 4.640 0.036 0.000 0.226 262 D C 0.725 177.039 176.300 0.022 0.000 1.076 262 D CA -0.488 53.525 54.000 0.021 0.000 0.849 262 D CB 0.639 41.457 40.800 0.030 0.000 1.052 262 D HN 0.005 nan 8.370 nan 0.000 0.515 263 R N 1.571 122.080 120.500 0.014 0.000 2.189 263 R HA -0.067 4.295 4.340 0.036 0.000 0.218 263 R C 1.887 178.199 176.300 0.020 0.000 1.074 263 R CA 0.607 56.714 56.100 0.012 0.000 0.991 263 R CB -0.677 29.625 30.300 0.003 0.000 0.883 263 R HN 0.528 nan 8.270 nan 0.000 0.457 264 S N 0.609 116.323 115.700 0.024 0.000 2.493 264 S HA -0.074 4.418 4.470 0.036 0.000 0.243 264 S C 1.909 176.534 174.600 0.041 0.000 0.991 264 S CA 0.746 58.965 58.200 0.032 0.000 0.957 264 S CB -0.398 62.821 63.200 0.032 0.000 0.756 264 S HN 0.278 nan 8.310 nan 0.000 0.521 265 L N 0.706 121.951 121.223 0.036 0.000 2.465 265 L HA 0.031 4.393 4.340 0.036 0.000 0.224 265 L C 2.418 179.305 176.870 0.029 0.000 1.145 265 L CA 0.267 55.123 54.840 0.028 0.000 0.834 265 L CB -0.549 41.521 42.059 0.019 0.000 0.944 265 L HN 0.256 nan 8.230 nan 0.000 0.451 266 V N 0.987 120.925 119.914 0.041 0.000 2.252 266 V HA -0.229 3.913 4.120 0.036 0.000 0.249 266 V C -0.063 176.093 176.094 0.104 0.000 1.056 266 V CA 2.262 64.595 62.300 0.055 0.000 1.022 266 V CB -1.430 30.418 31.823 0.041 0.000 0.641 266 V HN 0.354 nan 8.190 nan 0.000 0.445 267 P HA -0.162 nan 4.420 nan 0.000 0.216 267 P C 1.637 179.088 177.300 0.251 0.000 1.150 267 P CA 1.518 64.793 63.100 0.292 0.000 0.843 267 P CB -0.148 31.746 31.700 0.323 0.000 0.787 268 R N -0.481 120.081 120.500 0.103 0.000 2.075 268 R HA -0.019 4.343 4.340 0.036 0.000 0.232 268 R C 2.312 178.600 176.300 -0.019 0.000 1.126 268 R CA 1.508 57.609 56.100 0.002 0.000 0.963 268 R CB -1.259 29.001 30.300 -0.068 0.000 0.858 268 R HN 0.146 nan 8.270 nan 0.000 0.435 269 A N 1.778 124.604 122.820 0.011 0.000 1.902 269 A HA -0.136 4.206 4.320 0.036 0.000 0.217 269 A C 2.220 179.900 177.584 0.159 0.000 1.181 269 A CA 1.180 53.256 52.037 0.064 0.000 0.623 269 A CB -0.517 18.533 19.000 0.083 0.000 0.818 269 A HN 0.161 nan 8.150 nan 0.000 0.443 270 I N -0.176 120.507 120.570 0.188 0.000 2.091 270 I HA -0.346 3.845 4.170 0.036 0.000 0.239 270 I C 3.045 179.299 176.117 0.228 0.000 1.061 270 I CA 1.342 62.794 61.300 0.254 0.000 1.317 270 I CB -0.581 37.638 38.000 0.365 0.000 1.031 270 I HN 0.372 nan 8.210 nan 0.000 0.401 271 A N 0.553 123.489 122.820 0.194 0.000 1.873 271 A HA -0.316 4.026 4.320 0.036 0.000 0.218 271 A C 2.227 179.779 177.584 -0.053 0.000 1.193 271 A CA 2.409 54.444 52.037 -0.004 0.000 0.629 271 A CB -0.774 18.145 19.000 -0.135 0.000 0.826 271 A HN 0.491 nan 8.150 nan 0.000 0.447 272 E N -0.279 119.889 120.200 -0.055 0.000 2.110 272 E HA -0.120 4.251 4.350 0.036 0.000 0.193 272 E C 1.922 178.596 176.600 0.124 0.000 0.988 272 E CA 2.001 58.329 56.400 -0.120 0.000 0.804 272 E CB -0.667 28.785 29.700 -0.414 0.000 0.745 272 E HN 0.544 nan 8.360 nan 0.000 0.458 273 T N 0.862 115.605 114.554 0.316 0.000 2.833 273 T HA -0.105 4.267 4.350 0.036 0.000 0.269 273 T C 1.806 176.619 174.700 0.188 0.000 1.054 273 T CA 1.252 63.581 62.100 0.382 0.000 1.135 273 T CB -0.219 68.828 68.868 0.298 0.000 0.869 273 T HN 0.130 nan 8.240 nan 0.000 0.466 274 L N 0.458 121.698 121.223 0.028 0.000 2.027 274 L HA -0.055 4.307 4.340 0.036 0.000 0.206 274 L C 2.925 179.681 176.870 -0.189 0.000 1.074 274 L CA 1.360 56.105 54.840 -0.159 0.000 0.745 274 L CB -0.449 41.370 42.059 -0.399 0.000 0.898 274 L HN 0.156 nan 8.230 nan 0.000 0.433 275 R N -1.004 119.379 120.500 -0.194 0.000 2.075 275 R HA -0.223 4.139 4.340 0.036 0.000 0.232 275 R C 2.459 178.759 176.300 -0.001 0.000 1.126 275 R CA 1.555 57.575 56.100 -0.132 0.000 0.963 275 R CB -0.413 29.720 30.300 -0.279 0.000 0.858 275 R HN 0.188 nan 8.270 nan 0.000 0.435 276 Y N 1.031 121.289 120.300 -0.070 0.000 2.070 276 Y HA -0.081 4.491 4.550 0.037 0.000 0.279 276 Y C 0.501 176.404 175.900 0.005 0.000 1.134 276 Y CA 1.571 59.650 58.100 -0.035 0.000 1.113 276 Y CB 0.358 38.846 38.460 0.047 0.000 0.981 276 Y HN -0.148 nan 8.280 nan 0.000 0.487 277 K N 1.428 121.899 120.400 0.119 0.000 2.762 277 K HA 0.271 4.613 4.320 0.036 0.000 0.180 277 K C -2.873 173.838 176.600 0.185 0.000 1.067 277 K CA -1.923 54.441 56.287 0.129 0.000 0.973 277 K CB 0.929 33.539 32.500 0.184 0.000 1.290 277 K HN 0.129 nan 8.250 nan 0.000 0.604 278 P HA 0.025 nan 4.420 nan 0.000 0.263 278 P C -2.224 175.146 177.300 0.117 0.000 1.195 278 P CA -0.792 62.357 63.100 0.081 0.000 0.762 278 P CB 0.612 32.348 31.700 0.059 0.000 0.799 279 P HA -0.115 nan 4.420 nan 0.000 0.214 279 P C 0.269 177.648 177.300 0.133 0.000 1.162 279 P CA 1.040 64.213 63.100 0.121 0.000 0.879 279 P CB 0.039 31.804 31.700 0.107 0.000 0.786 280 V N 1.993 121.971 119.914 0.107 0.000 2.455 280 V HA 0.030 4.172 4.120 0.036 0.000 0.273 280 V C 1.442 177.551 176.094 0.025 0.000 1.045 280 V CA 0.449 62.808 62.300 0.099 0.000 0.976 280 V CB 0.837 32.729 31.823 0.114 0.000 0.993 280 V HN 0.109 nan 8.190 nan 0.000 0.475 281 Q N 3.702 123.491 119.800 -0.019 0.000 2.349 281 Q HA 0.325 4.687 4.340 0.036 0.000 0.209 281 Q C -0.040 175.917 176.000 -0.072 0.000 0.920 281 Q CA 0.699 56.502 55.803 0.000 0.000 0.901 281 Q CB 0.758 29.547 28.738 0.085 0.000 1.021 281 Q HN 0.602 nan 8.270 nan 0.000 0.519 282 L N 0.881 121.940 121.223 -0.274 0.000 2.362 282 L HA 0.565 4.927 4.340 0.036 0.000 0.271 282 L C -0.522 176.156 176.870 -0.320 0.000 1.002 282 L CA -0.689 54.022 54.840 -0.215 0.000 0.818 282 L CB 2.126 44.125 42.059 -0.099 0.000 1.298 282 L HN -0.090 nan 8.230 nan 0.000 0.420 283 I N 3.437 123.954 120.570 -0.088 0.000 2.418 283 I HA 0.410 4.602 4.170 0.036 0.000 0.287 283 I C -2.424 173.648 176.117 -0.074 0.000 1.008 283 I CA -1.768 59.502 61.300 -0.049 0.000 1.104 283 I CB 2.554 40.537 38.000 -0.027 0.000 1.264 283 I HN 0.299 nan 8.210 nan 0.000 0.438 284 P HA 0.573 nan 4.420 nan 0.000 0.283 284 P C -1.229 175.924 177.300 -0.244 0.000 1.271 284 P CA -0.894 61.968 63.100 -0.397 0.000 0.841 284 P CB 1.141 32.599 31.700 -0.403 0.000 1.122 285 R N 0.559 120.892 120.500 -0.277 0.000 2.626 285 R HA 0.387 4.749 4.340 0.036 0.000 0.274 285 R C -0.707 175.536 176.300 -0.096 0.000 1.031 285 R CA -0.907 55.121 56.100 -0.121 0.000 0.898 285 R CB 1.696 31.986 30.300 -0.017 0.000 1.222 285 R HN 0.482 nan 8.270 nan 0.000 0.455 286 Q N 1.454 121.222 119.800 -0.053 0.000 2.299 286 Q HA 0.413 4.775 4.340 0.036 0.000 0.246 286 Q C -0.886 175.104 176.000 -0.016 0.000 0.935 286 Q CA -0.148 55.633 55.803 -0.036 0.000 0.887 286 Q CB 0.999 29.717 28.738 -0.034 0.000 1.223 286 Q HN 0.559 nan 8.270 nan 0.000 0.439 287 L N 3.310 124.517 121.223 -0.026 0.000 2.272 287 L HA 0.288 4.650 4.340 0.036 0.000 0.289 287 L C 0.708 177.517 176.870 -0.102 0.000 1.032 287 L CA -0.266 54.525 54.840 -0.082 0.000 0.810 287 L CB 1.461 43.486 42.059 -0.057 0.000 1.205 287 L HN 0.846 nan 8.230 nan 0.000 0.422 288 S N 2.031 117.638 115.700 -0.155 0.000 2.406 288 S HA -0.105 4.387 4.470 0.036 0.000 0.211 288 S C 0.803 175.340 174.600 -0.106 0.000 1.045 288 S CA 0.841 58.969 58.200 -0.119 0.000 1.058 288 S CB -0.018 63.101 63.200 -0.135 0.000 1.044 288 S HN 0.757 nan 8.310 nan 0.000 0.413 289 Q N 1.434 121.154 119.800 -0.133 0.000 2.386 289 Q HA 0.295 4.657 4.340 0.036 0.000 0.172 289 Q C -1.394 174.545 176.000 -0.102 0.000 1.009 289 Q CA -0.420 55.323 55.803 -0.101 0.000 1.039 289 Q CB -0.429 28.253 28.738 -0.095 0.000 1.544 289 Q HN 0.127 nan 8.270 nan 0.000 0.515 290 D N 1.037 121.389 120.400 -0.079 0.000 2.280 290 D HA 0.422 5.084 4.640 0.036 0.000 0.243 290 D C -0.815 175.436 176.300 -0.082 0.000 1.129 290 D CA 0.111 54.069 54.000 -0.070 0.000 0.848 290 D CB 1.357 42.129 40.800 -0.047 0.000 1.107 290 D HN 0.458 nan 8.370 nan 0.000 0.471 291 T N 0.649 115.149 114.554 -0.089 0.000 2.916 291 T HA 0.447 4.819 4.350 0.036 0.000 0.305 291 T C -1.121 173.566 174.700 -0.023 0.000 1.119 291 T CA -0.627 61.429 62.100 -0.074 0.000 1.008 291 T CB 1.139 69.912 68.868 -0.158 0.000 1.129 291 T HN 0.012 nan 8.240 nan 0.000 0.480 292 V N 4.049 123.967 119.914 0.006 0.000 2.481 292 V HA 0.718 4.860 4.120 0.036 0.000 0.286 292 V C -0.269 175.865 176.094 0.066 0.000 1.042 292 V CA -0.541 61.765 62.300 0.010 0.000 0.928 292 V CB 1.455 33.269 31.823 -0.015 0.000 0.986 292 V HN 0.727 nan 8.190 nan 0.000 0.462 293 V N 3.570 123.521 119.914 0.063 0.000 2.638 293 V HA 0.886 5.028 4.120 0.036 0.000 0.306 293 V C 0.684 176.790 176.094 0.020 0.000 1.052 293 V CA 0.376 62.714 62.300 0.064 0.000 0.885 293 V CB 1.114 33.017 31.823 0.134 0.000 0.999 293 V HN 1.324 nan 8.190 nan 0.000 0.424 294 G N 4.097 112.898 108.800 0.001 0.000 2.575 294 G HA2 -0.105 3.877 3.960 0.036 0.000 0.267 294 G HA3 -0.105 3.877 3.960 0.036 0.000 0.267 294 G C 1.017 175.922 174.900 0.008 0.000 1.264 294 G CA 0.439 45.548 45.100 0.015 0.000 0.935 294 G HN 1.607 nan 8.290 nan 0.000 0.568 295 G N -0.689 108.125 108.800 0.023 0.000 2.484 295 G HA2 0.262 4.244 3.960 0.036 0.000 0.218 295 G HA3 0.262 4.244 3.960 0.036 0.000 0.218 295 G C 0.878 175.782 174.900 0.007 0.000 1.130 295 G CA 1.698 46.809 45.100 0.018 0.000 0.784 295 G HN 0.859 nan 8.290 nan 0.000 0.543 296 M N 1.151 120.751 119.600 0.001 0.000 2.188 296 M HA 0.396 4.898 4.480 0.036 0.000 0.357 296 M C -0.189 176.069 176.300 -0.070 0.000 1.204 296 M CA -0.632 54.649 55.300 -0.032 0.000 1.095 296 M CB 1.391 33.968 32.600 -0.039 0.000 1.604 296 M HN 0.101 nan 8.290 nan 0.000 0.464 297 E N 4.666 124.822 120.200 -0.072 0.000 2.259 297 E HA 0.425 4.797 4.350 0.036 0.000 0.281 297 E C -1.047 175.469 176.600 -0.141 0.000 1.027 297 E CA -0.290 56.062 56.400 -0.082 0.000 0.838 297 E CB 0.755 30.424 29.700 -0.051 0.000 1.066 297 E HN 0.752 nan 8.360 nan 0.000 0.401 298 I N 2.627 123.107 120.570 -0.150 0.000 3.619 298 I HA 0.467 4.659 4.170 0.036 0.000 0.284 298 I C 0.135 176.209 176.117 -0.072 0.000 1.240 298 I CA -1.023 60.165 61.300 -0.187 0.000 1.016 298 I CB 1.238 39.104 38.000 -0.222 0.000 1.374 298 I HN 0.388 nan 8.210 nan 0.000 0.553 299 K N 0.206 120.594 120.400 -0.020 0.000 2.466 299 K HA 0.427 4.769 4.320 0.036 0.000 0.260 299 K C -1.098 175.508 176.600 0.010 0.000 1.011 299 K CA -1.037 55.251 56.287 0.001 0.000 0.871 299 K CB 1.897 34.411 32.500 0.023 0.000 1.404 299 K HN 0.289 nan 8.250 nan 0.000 0.450 300 K N 1.466 121.866 120.400 -0.001 0.000 2.440 300 K HA -0.100 4.242 4.320 0.036 0.000 0.270 300 K C -0.469 176.138 176.600 0.011 0.000 0.980 300 K CA 1.067 57.348 56.287 -0.009 0.000 0.953 300 K CB 0.152 32.644 32.500 -0.013 0.000 0.925 300 K HN 0.658 nan 8.250 nan 0.000 0.497 301 D N 0.195 120.595 120.400 -0.001 0.000 3.077 301 D HA -0.157 4.505 4.640 0.036 0.000 0.217 301 D C -0.265 176.053 176.300 0.029 0.000 1.162 301 D CA 1.473 55.478 54.000 0.009 0.000 0.943 301 D CB -1.344 39.464 40.800 0.014 0.000 1.122 301 D HN 0.734 nan 8.370 nan 0.000 0.413 302 T N -0.567 114.015 114.554 0.048 0.000 2.845 302 T HA 0.572 4.944 4.350 0.036 0.000 0.288 302 T C 0.887 175.622 174.700 0.059 0.000 0.980 302 T CA -0.987 61.169 62.100 0.093 0.000 1.071 302 T CB 1.710 70.686 68.868 0.180 0.000 0.941 302 T HN 0.247 nan 8.240 nan 0.000 0.487 303 I N 1.592 122.182 120.570 0.032 0.000 2.337 303 I HA 0.566 4.758 4.170 0.036 0.000 0.291 303 I C 0.114 176.141 176.117 -0.150 0.000 1.046 303 I CA -1.276 59.957 61.300 -0.110 0.000 1.324 303 I CB 0.492 38.383 38.000 -0.181 0.000 1.409 303 I HN 0.542 nan 8.210 nan 0.000 0.494 304 V N 3.250 123.038 119.914 -0.210 0.000 2.547 304 V HA 0.594 4.735 4.120 0.036 0.000 0.299 304 V C -0.800 175.016 176.094 -0.464 0.000 1.040 304 V CA -0.619 61.589 62.300 -0.154 0.000 0.913 304 V CB 1.477 33.333 31.823 0.055 0.000 0.992 304 V HN 0.571 nan 8.190 nan 0.000 0.449 305 F N 2.353 122.102 119.950 -0.335 0.000 2.411 305 F HA 0.555 5.103 4.527 0.035 0.000 0.352 305 F C 0.617 176.301 175.800 -0.194 0.000 1.123 305 F CA -0.453 57.303 58.000 -0.407 0.000 1.044 305 F CB 1.218 39.626 39.000 -0.987 0.000 1.135 305 F HN 0.596 nan 8.300 nan 0.000 0.461 306 C N 4.999 124.301 119.300 0.003 0.000 2.629 306 C HA 0.286 4.768 4.460 0.036 0.000 0.410 306 C C 0.644 175.669 174.990 0.058 0.000 1.339 306 C CA -0.701 58.322 59.018 0.008 0.000 1.810 306 C CB -0.524 27.184 27.740 -0.054 0.000 2.549 306 C HN 0.653 nan 8.230 nan 0.000 0.589 307 M N 4.702 124.341 119.600 0.064 0.000 2.495 307 M HA 0.153 4.655 4.480 0.036 0.000 0.346 307 M C 0.502 176.741 176.300 -0.102 0.000 1.251 307 M CA -0.331 54.984 55.300 0.026 0.000 1.249 307 M CB 0.415 33.055 32.600 0.067 0.000 1.229 307 M HN 0.637 nan 8.290 nan 0.000 0.450 308 I N 1.928 122.457 120.570 -0.068 0.000 2.163 308 I HA -0.168 4.023 4.170 0.036 0.000 0.243 308 I C 2.502 178.560 176.117 -0.099 0.000 1.085 308 I CA 1.816 63.089 61.300 -0.046 0.000 1.347 308 I CB -0.764 37.236 38.000 0.001 0.000 1.044 308 I HN 0.738 nan 8.210 nan 0.000 0.408 309 G N 0.075 108.767 108.800 -0.181 0.000 2.476 309 G HA2 -0.307 3.675 3.960 0.036 0.000 0.218 309 G HA3 -0.307 3.675 3.960 0.036 0.000 0.218 309 G C 1.830 176.370 174.900 -0.600 0.000 1.164 309 G CA 1.128 46.089 45.100 -0.231 0.000 0.768 309 G HN 0.544 nan 8.290 nan 0.000 0.560 310 A N 0.959 123.037 122.820 -1.236 0.000 1.940 310 A HA 0.239 4.581 4.320 0.036 0.000 0.219 310 A C 2.806 180.270 177.584 -0.200 0.000 1.176 310 A CA 2.420 53.921 52.037 -0.893 0.000 0.631 310 A CB -0.714 17.904 19.000 -0.637 0.000 0.814 310 A HN 0.862 nan 8.150 nan 0.000 0.446 311 A N 0.043 122.810 122.820 -0.087 0.000 1.897 311 A HA -0.113 4.228 4.320 0.036 0.000 0.215 311 A C 1.719 179.471 177.584 0.279 0.000 1.181 311 A CA 1.532 53.654 52.037 0.143 0.000 0.620 311 A CB -0.512 18.572 19.000 0.141 0.000 0.821 311 A HN 0.500 nan 8.150 nan 0.000 0.443 312 N N -0.233 118.595 118.700 0.214 0.000 2.550 312 N HA -0.027 4.735 4.740 0.036 0.000 0.186 312 N C 1.052 176.661 175.510 0.165 0.000 1.110 312 N CA 0.492 53.692 53.050 0.249 0.000 0.912 312 N CB -0.042 38.526 38.487 0.135 0.000 0.968 312 N HN 0.353 nan 8.380 nan 0.000 0.448 313 R N -0.104 120.486 120.500 0.151 0.000 2.437 313 R HA 0.127 4.489 4.340 0.036 0.000 0.257 313 R C -0.371 176.025 176.300 0.160 0.000 0.927 313 R CA -0.242 55.952 56.100 0.156 0.000 1.078 313 R CB 0.202 30.624 30.300 0.204 0.000 1.161 313 R HN 0.089 nan 8.270 nan 0.000 0.529 314 D N 2.101 122.593 120.400 0.154 0.000 2.371 314 D HA 0.074 4.736 4.640 0.036 0.000 0.256 314 D C -1.604 174.743 176.300 0.078 0.000 1.193 314 D CA -2.104 51.961 54.000 0.107 0.000 0.881 314 D CB 1.804 42.659 40.800 0.091 0.000 1.143 314 D HN -0.121 nan 8.370 nan 0.000 0.473 315 P HA -0.145 nan 4.420 nan 0.000 0.217 315 P C 0.976 178.271 177.300 -0.009 0.000 1.148 315 P CA 0.928 64.058 63.100 0.050 0.000 0.828 315 P CB 0.311 32.041 31.700 0.050 0.000 0.783 316 E N -0.741 119.442 120.200 -0.028 0.000 2.219 316 E HA -0.168 4.204 4.350 0.036 0.000 0.198 316 E C 1.790 178.254 176.600 -0.228 0.000 0.998 316 E CA 1.645 58.006 56.400 -0.064 0.000 0.818 316 E CB -0.475 29.224 29.700 -0.001 0.000 0.741 316 E HN 0.287 nan 8.360 nan 0.000 0.477 317 A N -0.255 122.313 122.820 -0.421 0.000 2.013 317 A HA 0.231 4.573 4.320 0.036 0.000 0.204 317 A C 0.509 177.569 177.584 -0.872 0.000 1.262 317 A CA 0.030 51.549 52.037 -0.864 0.000 0.800 317 A CB 0.444 18.454 19.000 -1.650 0.000 0.909 317 A HN 0.063 nan 8.150 nan 0.000 0.472 318 F N 0.956 120.790 119.950 -0.193 0.000 2.529 318 F HA 0.395 4.943 4.527 0.035 0.000 0.320 318 F C 0.098 175.864 175.800 -0.056 0.000 1.118 318 F CA -1.035 56.903 58.000 -0.103 0.000 0.915 318 F CB 1.477 40.436 39.000 -0.068 0.000 1.161 318 F HN 0.285 nan 8.300 nan 0.000 0.445 319 E N 1.985 122.260 120.200 0.126 0.000 2.373 319 E HA 0.205 4.577 4.350 0.036 0.000 0.263 319 E C -0.590 176.062 176.600 0.088 0.000 1.073 319 E CA -0.647 55.800 56.400 0.078 0.000 0.894 319 E CB 0.612 30.337 29.700 0.040 0.000 1.008 319 E HN 0.689 nan 8.360 nan 0.000 0.420 320 Q N 0.643 120.479 119.800 0.061 0.000 2.443 320 Q HA -0.153 4.209 4.340 0.036 0.000 0.337 320 Q C -1.688 174.353 176.000 0.068 0.000 1.401 320 Q CA 0.206 56.039 55.803 0.050 0.000 0.943 320 Q CB -0.787 27.965 28.738 0.024 0.000 1.177 320 Q HN 0.615 nan 8.270 nan 0.000 0.394 321 P HA -0.088 nan 4.420 nan 0.000 0.225 321 P C 0.178 177.563 177.300 0.142 0.000 1.156 321 P CA 0.871 64.042 63.100 0.118 0.000 0.787 321 P CB 0.307 32.096 31.700 0.149 0.000 0.802 322 D N -0.103 120.384 120.400 0.145 0.000 2.561 322 D HA 0.150 4.812 4.640 0.036 0.000 0.232 322 D C -0.375 176.072 176.300 0.246 0.000 1.198 322 D CA 0.120 54.248 54.000 0.213 0.000 0.826 322 D CB 0.715 41.586 40.800 0.118 0.000 0.992 322 D HN 0.023 nan 8.370 nan 0.000 0.490 323 V N 1.788 121.790 119.914 0.148 0.000 2.407 323 V HA 0.189 4.331 4.120 0.036 0.000 0.291 323 V C -0.230 175.696 176.094 -0.281 0.000 1.018 323 V CA -1.012 61.265 62.300 -0.039 0.000 0.842 323 V CB 1.658 33.453 31.823 -0.047 0.000 0.996 323 V HN 0.030 nan 8.190 nan 0.000 0.426 324 F N 5.720 125.191 119.950 -0.799 0.000 2.502 324 F HA 0.439 4.987 4.527 0.035 0.000 0.371 324 F C 0.356 175.881 175.800 -0.458 0.000 1.083 324 F CA 0.412 57.843 58.000 -0.949 0.000 1.174 324 F CB 0.209 38.492 39.000 -1.195 0.000 1.096 324 F HN 0.596 nan 8.300 nan 0.000 0.545 325 N N 6.970 125.153 118.700 -0.863 0.000 2.594 325 N HA 0.127 4.889 4.740 0.036 0.000 0.280 325 N C 0.489 175.595 175.510 -0.673 0.000 1.156 325 N CA -0.571 52.116 53.050 -0.605 0.000 0.831 325 N CB 0.527 38.840 38.487 -0.290 0.000 1.379 325 N HN 0.647 nan 8.380 nan 0.000 0.536 326 I N -0.367 119.720 120.570 -0.806 0.000 2.614 326 I HA -0.029 4.162 4.170 0.036 0.000 0.258 326 I C 0.496 176.313 176.117 -0.501 0.000 1.189 326 I CA 1.041 61.931 61.300 -0.684 0.000 1.462 326 I CB -0.126 37.473 38.000 -0.669 0.000 1.092 326 I HN 0.342 nan 8.210 nan 0.000 0.442 327 H N 2.630 121.578 119.070 -0.205 0.000 2.526 327 H HA 0.206 4.784 4.556 0.036 0.000 0.274 327 H C 0.365 175.632 175.328 -0.103 0.000 0.999 327 H CA -0.261 55.713 56.048 -0.124 0.000 1.157 327 H CB -0.203 29.499 29.762 -0.100 0.000 1.407 327 H HN 0.527 nan 8.280 nan 0.000 0.568 328 R N 1.657 122.123 120.500 -0.056 0.000 2.522 328 R HA 0.020 4.382 4.340 0.036 0.000 0.284 328 R C 0.275 176.579 176.300 0.008 0.000 1.032 328 R CA 0.135 56.217 56.100 -0.030 0.000 1.049 328 R CB 0.577 30.839 30.300 -0.063 0.000 0.956 328 R HN 0.225 nan 8.270 nan 0.000 0.422 329 E N 1.622 121.836 120.200 0.023 0.000 2.347 329 E HA -0.145 4.227 4.350 0.036 0.000 0.196 329 E C 0.127 176.751 176.600 0.040 0.000 1.008 329 E CA 1.079 57.494 56.400 0.026 0.000 0.852 329 E CB 0.087 29.797 29.700 0.017 0.000 0.783 329 E HN 0.774 nan 8.360 nan 0.000 0.505 330 D N 0.326 120.769 120.400 0.071 0.000 2.395 330 D HA -0.024 4.638 4.640 0.036 0.000 0.226 330 D C 1.366 177.796 176.300 0.217 0.000 1.146 330 D CA -0.130 53.930 54.000 0.101 0.000 0.830 330 D CB 0.218 41.074 40.800 0.093 0.000 0.958 330 D HN 0.084 nan 8.370 nan 0.000 0.501 331 L N 1.039 122.357 121.223 0.159 0.000 2.116 331 L HA 0.353 4.714 4.340 0.036 0.000 0.200 331 L C 1.257 178.198 176.870 0.119 0.000 1.084 331 L CA 1.842 56.789 54.840 0.179 0.000 0.766 331 L CB -0.603 41.482 42.059 0.042 0.000 0.930 331 L HN 0.327 nan 8.230 nan 0.000 0.453 332 G N -0.141 108.690 108.800 0.052 0.000 2.643 332 G HA2 -0.227 3.755 3.960 0.036 0.000 0.280 332 G HA3 -0.227 3.755 3.960 0.036 0.000 0.280 332 G C 0.780 175.677 174.900 -0.004 0.000 1.120 332 G CA 0.383 45.497 45.100 0.024 0.000 1.165 332 G HN 0.815 nan 8.290 nan 0.000 0.540 333 I N -1.507 119.056 120.570 -0.012 0.000 2.423 333 I HA -0.101 4.091 4.170 0.036 0.000 0.254 333 I C 2.366 178.484 176.117 0.002 0.000 1.151 333 I CA 1.825 63.105 61.300 -0.033 0.000 1.421 333 I CB -0.319 37.690 38.000 0.014 0.000 1.079 333 I HN 0.343 nan 8.210 nan 0.000 0.431 334 K N 1.164 121.576 120.400 0.020 0.000 2.228 334 K HA -0.171 4.171 4.320 0.036 0.000 0.205 334 K C 1.783 178.404 176.600 0.034 0.000 1.045 334 K CA 1.916 58.224 56.287 0.034 0.000 0.931 334 K CB -0.256 32.259 32.500 0.025 0.000 0.727 334 K HN 0.711 nan 8.250 nan 0.000 0.458 335 S N -2.027 113.676 115.700 0.005 0.000 2.911 335 S HA 0.301 4.792 4.470 0.036 0.000 0.261 335 S C 1.489 176.060 174.600 -0.048 0.000 1.021 335 S CA 0.109 58.310 58.200 0.001 0.000 1.222 335 S CB 0.763 63.962 63.200 -0.001 0.000 1.171 335 S HN 0.187 nan 8.310 nan 0.000 0.669 336 A N 1.246 123.986 122.820 -0.133 0.000 2.042 336 A HA 0.127 4.469 4.320 0.036 0.000 0.222 336 A C 0.949 178.393 177.584 -0.233 0.000 1.167 336 A CA 1.194 53.081 52.037 -0.250 0.000 0.649 336 A CB -0.863 17.854 19.000 -0.471 0.000 0.809 336 A HN 0.711 nan 8.150 nan 0.000 0.457 337 F N 0.054 120.096 119.950 0.154 0.000 2.908 337 F HA 0.295 4.844 4.527 0.037 0.000 0.328 337 F C 0.819 176.567 175.800 -0.087 0.000 1.211 337 F CA 0.040 58.060 58.000 0.032 0.000 1.291 337 F CB 0.446 39.458 39.000 0.020 0.000 0.962 337 F HN 0.210 nan 8.300 nan 0.000 0.505 338 S N -1.594 114.145 115.700 0.065 0.000 2.697 338 S HA 0.586 5.078 4.470 0.036 0.000 0.289 338 S C 1.086 175.689 174.600 0.004 0.000 1.149 338 S CA -0.256 57.954 58.200 0.016 0.000 0.850 338 S CB 1.175 64.391 63.200 0.025 0.000 1.151 338 S HN 0.171 nan 8.310 nan 0.000 0.491 339 G N 0.180 108.979 108.800 -0.002 0.000 2.499 339 G HA2 0.224 4.206 3.960 0.036 0.000 0.221 339 G HA3 0.224 4.206 3.960 0.036 0.000 0.221 339 G C 0.642 175.542 174.900 0.002 0.000 1.109 339 G CA 0.658 45.760 45.100 0.003 0.000 0.749 339 G HN 1.474 nan 8.290 nan 0.000 0.568 340 A N -0.260 122.558 122.820 -0.004 0.000 3.064 340 A HA 0.827 5.169 4.320 0.036 0.000 0.339 340 A C 0.303 177.876 177.584 -0.017 0.000 1.078 340 A CA 0.306 52.340 52.037 -0.006 0.000 0.869 340 A CB 0.231 19.229 19.000 -0.002 0.000 1.067 340 A HN 0.700 nan 8.150 nan 0.000 0.480 341 A N 0.579 123.372 122.820 -0.045 0.000 2.299 341 A HA 0.738 5.080 4.320 0.036 0.000 0.332 341 A C 1.098 178.628 177.584 -0.090 0.000 1.131 341 A CA -0.661 51.305 52.037 -0.118 0.000 0.844 341 A CB 0.726 19.561 19.000 -0.274 0.000 1.251 341 A HN 0.501 nan 8.150 nan 0.000 0.486 342 R N -0.054 120.409 120.500 -0.062 0.000 2.062 342 R HA -0.027 4.335 4.340 0.036 0.000 0.226 342 R C 0.431 176.908 176.300 0.295 0.000 1.125 342 R CA 1.505 57.655 56.100 0.084 0.000 0.966 342 R CB -0.905 29.468 30.300 0.123 0.000 0.861 342 R HN 0.960 nan 8.270 nan 0.000 0.433 343 H N -1.134 118.209 119.070 0.454 0.000 2.607 343 H HA 0.194 4.771 4.556 0.036 0.000 0.367 343 H C 0.660 176.173 175.328 0.308 0.000 1.181 343 H CA -0.220 56.091 56.048 0.439 0.000 1.402 343 H CB 0.481 30.375 29.762 0.221 0.000 1.474 343 H HN -0.065 nan 8.280 nan 0.000 0.596 344 L N 1.530 123.032 121.223 0.465 0.000 2.872 344 L HA 0.359 4.721 4.340 0.036 0.000 0.245 344 L C 1.756 178.798 176.870 0.287 0.000 1.211 344 L CA 0.215 55.220 54.840 0.274 0.000 1.013 344 L CB -0.051 42.073 42.059 0.108 0.000 1.326 344 L HN 0.889 nan 8.230 nan 0.000 0.525 345 A N 0.034 123.116 122.820 0.436 0.000 1.969 345 A HA -0.064 4.278 4.320 0.036 0.000 0.218 345 A C 1.558 179.136 177.584 -0.010 0.000 1.169 345 A CA 1.298 53.376 52.037 0.068 0.000 0.635 345 A CB -0.358 18.489 19.000 -0.255 0.000 0.810 345 A HN 0.376 nan 8.150 nan 0.000 0.445 346 F N -0.254 119.889 119.950 0.321 0.000 2.692 346 F HA 0.406 4.955 4.527 0.037 0.000 0.303 346 F C 1.631 177.529 175.800 0.163 0.000 1.114 346 F CA 0.344 58.488 58.000 0.240 0.000 1.361 346 F CB -0.345 38.819 39.000 0.272 0.000 1.063 346 F HN 0.454 nan 8.300 nan 0.000 0.550 347 G N 0.178 109.135 108.800 0.262 0.000 2.584 347 G HA2 -0.039 3.943 3.960 0.036 0.000 0.229 347 G HA3 -0.039 3.943 3.960 0.036 0.000 0.229 347 G C -0.462 174.512 174.900 0.122 0.000 1.320 347 G CA -0.300 44.895 45.100 0.158 0.000 0.891 347 G HN 0.415 nan 8.290 nan 0.000 0.573 348 S N -1.133 114.606 115.700 0.065 0.000 2.550 348 S HA 0.789 5.281 4.470 0.036 0.000 0.270 348 S C 0.745 175.347 174.600 0.003 0.000 1.145 348 S CA 1.321 59.532 58.200 0.019 0.000 0.852 348 S CB 0.985 64.158 63.200 -0.045 0.000 1.119 348 S HN 2.945 nan 8.310 nan 0.000 0.465 349 G N 2.970 111.762 108.800 -0.013 0.000 2.514 349 G HA2 -0.227 3.755 3.960 0.036 0.000 0.265 349 G HA3 -0.227 3.755 3.960 0.036 0.000 0.265 349 G C 0.565 175.461 174.900 -0.007 0.000 1.150 349 G CA 0.313 45.395 45.100 -0.030 0.000 0.959 349 G HN 1.009 nan 8.290 nan 0.000 0.556 350 I N 0.285 120.852 120.570 -0.005 0.000 3.578 350 I HA 0.197 4.389 4.170 0.036 0.000 0.295 350 I C 1.710 177.774 176.117 -0.089 0.000 1.280 350 I CA 0.840 62.118 61.300 -0.037 0.000 1.347 350 I CB -0.027 37.949 38.000 -0.041 0.000 1.051 350 I HN 0.420 nan 8.210 nan 0.000 0.460 351 H N 1.151 120.217 119.070 -0.008 0.000 2.505 351 H HA 0.148 4.726 4.556 0.037 0.000 0.286 351 H C 0.594 175.945 175.328 0.038 0.000 1.072 351 H CA -0.520 55.535 56.048 0.013 0.000 1.141 351 H CB 0.047 29.816 29.762 0.011 0.000 1.550 351 H HN 0.285 nan 8.280 nan 0.000 0.547 352 N N 0.642 119.407 118.700 0.108 0.000 2.479 352 N HA -0.107 4.654 4.740 0.036 0.000 0.257 352 N C 0.194 175.778 175.510 0.123 0.000 1.232 352 N CA -0.182 52.946 53.050 0.131 0.000 0.920 352 N CB 0.615 39.167 38.487 0.109 0.000 1.105 352 N HN 0.187 nan 8.380 nan 0.000 0.444 353 C N 3.449 122.871 119.300 0.203 0.000 1.986 353 C HA -0.067 4.414 4.460 0.036 0.000 0.404 353 C C 2.116 177.158 174.990 0.086 0.000 1.551 353 C CA -0.396 58.745 59.018 0.204 0.000 1.457 353 C CB -1.446 26.536 27.740 0.403 0.000 2.639 353 C HN 0.513 nan 8.230 nan 0.000 0.590 354 V N 5.847 125.802 119.914 0.069 0.000 2.469 354 V HA -0.033 4.109 4.120 0.036 0.000 0.251 354 V C 2.104 178.205 176.094 0.011 0.000 1.064 354 V CA 2.253 64.563 62.300 0.017 0.000 1.066 354 V CB -1.005 30.823 31.823 0.009 0.000 0.667 354 V HN 1.100 nan 8.190 nan 0.000 0.461 355 G N -0.565 108.264 108.800 0.048 0.000 4.420 355 G HA2 0.287 4.269 3.960 0.036 0.000 0.299 355 G HA3 0.287 4.269 3.960 0.036 0.000 0.299 355 G C 0.839 175.783 174.900 0.073 0.000 1.343 355 G CA 0.364 45.513 45.100 0.081 0.000 1.272 355 G HN 0.347 nan 8.290 nan 0.000 0.610 356 T N 1.016 115.509 114.554 -0.103 0.000 2.770 356 T HA -0.017 4.354 4.350 0.036 0.000 0.263 356 T C 2.859 177.426 174.700 -0.222 0.000 1.039 356 T CA 1.252 63.104 62.100 -0.413 0.000 1.142 356 T CB -0.084 68.428 68.868 -0.594 0.000 0.868 356 T HN 0.387 nan 8.240 nan 0.000 0.435 357 A N 1.405 124.168 122.820 -0.095 0.000 1.873 357 A HA -0.131 4.211 4.320 0.036 0.000 0.218 357 A C 2.051 179.618 177.584 -0.029 0.000 1.193 357 A CA 1.744 53.749 52.037 -0.053 0.000 0.629 357 A CB -1.189 17.817 19.000 0.009 0.000 0.826 357 A HN 0.453 nan 8.150 nan 0.000 0.447 358 F N 0.645 120.547 119.950 -0.081 0.000 2.134 358 F HA -0.050 4.499 4.527 0.036 0.000 0.299 358 F C 2.579 178.358 175.800 -0.036 0.000 1.097 358 F CA 1.165 59.140 58.000 -0.041 0.000 1.264 358 F CB -0.376 38.621 39.000 -0.005 0.000 1.001 358 F HN 0.265 nan 8.300 nan 0.000 0.479 359 A N 0.311 123.207 122.820 0.127 0.000 1.883 359 A HA -0.267 4.075 4.320 0.036 0.000 0.217 359 A C 2.325 179.858 177.584 -0.085 0.000 1.186 359 A CA 2.000 54.108 52.037 0.118 0.000 0.624 359 A CB -0.941 18.259 19.000 0.333 0.000 0.822 359 A HN 0.455 nan 8.150 nan 0.000 0.444 360 K N -0.472 119.733 120.400 -0.325 0.000 1.987 360 K HA -0.284 4.058 4.320 0.036 0.000 0.216 360 K C 2.019 178.419 176.600 -0.333 0.000 1.051 360 K CA 2.093 58.004 56.287 -0.626 0.000 0.942 360 K CB -0.368 31.532 32.500 -1.000 0.000 0.722 360 K HN 0.433 nan 8.250 nan 0.000 0.444 361 N N 0.827 119.349 118.700 -0.296 0.000 2.166 361 N HA -0.195 4.567 4.740 0.036 0.000 0.186 361 N C 1.665 177.031 175.510 -0.239 0.000 1.019 361 N CA 1.630 54.534 53.050 -0.243 0.000 0.856 361 N CB -0.012 38.329 38.487 -0.243 0.000 0.993 361 N HN 0.390 nan 8.380 nan 0.000 0.426 362 E N 0.040 120.043 120.200 -0.328 0.000 2.001 362 E HA -0.143 4.229 4.350 0.036 0.000 0.195 362 E C 1.980 178.581 176.600 0.003 0.000 1.002 362 E CA 1.399 57.675 56.400 -0.205 0.000 0.819 362 E CB -0.235 29.316 29.700 -0.247 0.000 0.769 362 E HN 0.382 nan 8.360 nan 0.000 0.454 363 I N 1.306 121.890 120.570 0.023 0.000 2.194 363 I HA -0.303 3.889 4.170 0.036 0.000 0.246 363 I C 2.685 178.813 176.117 0.019 0.000 1.093 363 I CA 1.484 62.824 61.300 0.065 0.000 1.355 363 I CB -0.370 37.683 38.000 0.089 0.000 1.046 363 I HN 0.315 nan 8.210 nan 0.000 0.413 364 E N 1.184 121.370 120.200 -0.023 0.000 2.070 364 E HA -0.253 4.119 4.350 0.036 0.000 0.197 364 E C 2.328 178.916 176.600 -0.021 0.000 1.004 364 E CA 1.587 57.974 56.400 -0.022 0.000 0.805 364 E CB -0.073 29.598 29.700 -0.049 0.000 0.744 364 E HN 0.474 nan 8.360 nan 0.000 0.451 365 I N 0.188 120.745 120.570 -0.023 0.000 2.226 365 I HA -0.280 3.911 4.170 0.036 0.000 0.245 365 I C 2.339 178.443 176.117 -0.021 0.000 1.100 365 I CA 0.740 62.034 61.300 -0.011 0.000 1.374 365 I CB -0.131 37.875 38.000 0.010 0.000 1.057 365 I HN 0.061 nan 8.210 nan 0.000 0.413 366 V N 0.845 120.735 119.914 -0.039 0.000 2.229 366 V HA -0.287 3.855 4.120 0.036 0.000 0.243 366 V C 2.736 178.761 176.094 -0.115 0.000 1.042 366 V CA 1.948 64.159 62.300 -0.147 0.000 1.000 366 V CB -1.195 30.452 31.823 -0.293 0.000 0.637 366 V HN 0.492 nan 8.190 nan 0.000 0.446 367 A N 0.408 123.185 122.820 -0.072 0.000 1.915 367 A HA -0.355 3.987 4.320 0.036 0.000 0.220 367 A C 2.118 179.659 177.584 -0.072 0.000 1.198 367 A CA 2.574 54.575 52.037 -0.059 0.000 0.647 367 A CB -0.941 18.051 19.000 -0.014 0.000 0.825 367 A HN 0.613 nan 8.150 nan 0.000 0.456 368 N N -0.257 118.410 118.700 -0.055 0.000 2.069 368 N HA -0.123 4.639 4.740 0.036 0.000 0.191 368 N C 1.763 177.228 175.510 -0.074 0.000 1.031 368 N CA 1.802 54.821 53.050 -0.052 0.000 0.852 368 N CB -0.394 38.072 38.487 -0.034 0.000 1.018 368 N HN 0.594 nan 8.380 nan 0.000 0.423 369 I N 0.662 121.182 120.570 -0.084 0.000 2.142 369 I HA -0.241 3.951 4.170 0.036 0.000 0.240 369 I C 2.255 178.271 176.117 -0.169 0.000 1.078 369 I CA 0.680 61.917 61.300 -0.105 0.000 1.343 369 I CB -0.353 37.596 38.000 -0.085 0.000 1.046 369 I HN -0.106 nan 8.210 nan 0.000 0.405 370 V N 1.275 121.059 119.914 -0.215 0.000 2.250 370 V HA -0.334 3.807 4.120 0.036 0.000 0.250 370 V C 2.414 178.356 176.094 -0.254 0.000 1.060 370 V CA 2.109 64.229 62.300 -0.300 0.000 1.030 370 V CB -0.736 30.910 31.823 -0.296 0.000 0.643 370 V HN 0.379 nan 8.190 nan 0.000 0.445 371 L N -0.286 120.835 121.223 -0.171 0.000 2.042 371 L HA -0.206 4.156 4.340 0.036 0.000 0.210 371 L C 2.388 179.183 176.870 -0.125 0.000 1.076 371 L CA 1.761 56.521 54.840 -0.132 0.000 0.749 371 L CB -0.917 41.091 42.059 -0.084 0.000 0.893 371 L HN 0.337 nan 8.230 nan 0.000 0.432 372 D N -0.046 120.286 120.400 -0.114 0.000 2.117 372 D HA -0.147 4.515 4.640 0.036 0.000 0.197 372 D C 2.274 178.504 176.300 -0.116 0.000 0.987 372 D CA 1.112 55.056 54.000 -0.093 0.000 0.829 372 D CB -0.010 40.744 40.800 -0.076 0.000 0.961 372 D HN 0.112 nan 8.370 nan 0.000 0.460 373 K N -0.279 120.017 120.400 -0.173 0.000 2.166 373 K HA 0.187 4.528 4.320 0.036 0.000 0.201 373 K C 0.936 177.360 176.600 -0.294 0.000 1.052 373 K CA 0.316 56.482 56.287 -0.202 0.000 0.969 373 K CB 0.073 32.440 32.500 -0.223 0.000 0.761 373 K HN 0.242 nan 8.250 nan 0.000 0.459 374 M N 2.963 122.302 119.600 -0.434 0.000 3.347 374 M HA 0.199 4.701 4.480 0.036 0.000 0.260 374 M C -0.522 175.645 176.300 -0.220 0.000 1.362 374 M CA -0.116 54.797 55.300 -0.644 0.000 1.497 374 M CB 0.196 32.136 32.600 -1.101 0.000 1.080 374 M HN -0.181 nan 8.290 nan 0.000 0.592 375 R N 1.099 121.553 120.500 -0.077 0.000 2.640 375 R HA 0.030 4.392 4.340 0.036 0.000 0.270 375 R C 0.175 176.499 176.300 0.041 0.000 1.024 375 R CA 0.094 56.186 56.100 -0.013 0.000 1.085 375 R CB -0.193 30.113 30.300 0.010 0.000 0.963 375 R HN 0.626 nan 8.270 nan 0.000 0.426 376 N N 0.003 118.716 118.700 0.021 0.000 2.735 376 N HA -0.202 4.560 4.740 0.036 0.000 0.248 376 N C -0.208 175.336 175.510 0.056 0.000 1.083 376 N CA 0.346 53.416 53.050 0.034 0.000 0.703 376 N CB -0.906 37.605 38.487 0.039 0.000 1.005 376 N HN 0.596 nan 8.380 nan 0.000 0.550 377 I N 1.268 121.862 120.570 0.040 0.000 2.826 377 I HA -0.064 4.128 4.170 0.036 0.000 0.295 377 I C 0.742 176.877 176.117 0.031 0.000 1.213 377 I CA 0.458 61.790 61.300 0.053 0.000 1.436 377 I CB 0.141 38.127 38.000 -0.023 0.000 1.348 377 I HN 0.214 nan 8.210 nan 0.000 0.570 378 R N 6.350 126.874 120.500 0.040 0.000 2.799 378 R HA 0.556 4.918 4.340 0.036 0.000 0.270 378 R C -1.759 174.541 176.300 0.001 0.000 1.010 378 R CA -1.106 55.004 56.100 0.016 0.000 0.916 378 R CB 1.007 31.318 30.300 0.018 0.000 1.228 378 R HN 0.530 nan 8.270 nan 0.000 0.469 379 L N 1.742 122.968 121.223 0.006 0.000 2.416 379 L HA 0.184 4.546 4.340 0.036 0.000 0.272 379 L C 0.766 177.643 176.870 0.013 0.000 1.161 379 L CA -0.018 54.816 54.840 -0.010 0.000 0.845 379 L CB 0.586 42.718 42.059 0.122 0.000 1.119 379 L HN 0.606 nan 8.230 nan 0.000 0.464 380 E N 2.202 122.378 120.200 -0.039 0.000 2.418 380 E HA -0.021 4.350 4.350 0.036 0.000 0.261 380 E C -0.219 176.442 176.600 0.102 0.000 1.070 380 E CA -0.431 55.978 56.400 0.016 0.000 0.931 380 E CB 0.600 30.292 29.700 -0.014 0.000 0.954 380 E HN 0.378 nan 8.360 nan 0.000 0.439 381 E N 2.279 122.519 120.200 0.066 0.000 2.452 381 E HA -0.114 4.258 4.350 0.036 0.000 0.261 381 E C -0.287 176.373 176.600 0.100 0.000 0.987 381 E CA 0.551 56.995 56.400 0.072 0.000 0.926 381 E CB 0.281 30.004 29.700 0.039 0.000 0.934 381 E HN 0.461 nan 8.360 nan 0.000 0.452 382 D N 1.532 121.991 120.400 0.098 0.000 2.837 382 D HA -0.268 4.394 4.640 0.036 0.000 0.230 382 D C -0.399 175.981 176.300 0.134 0.000 1.152 382 D CA 0.600 54.653 54.000 0.087 0.000 0.736 382 D CB -1.391 39.441 40.800 0.053 0.000 1.084 382 D HN 0.317 nan 8.370 nan 0.000 0.429 383 F N 1.671 121.642 119.950 0.035 0.000 2.462 383 F HA 0.250 4.799 4.527 0.037 0.000 0.360 383 F C 0.470 176.307 175.800 0.061 0.000 1.134 383 F CA -1.133 56.894 58.000 0.045 0.000 1.148 383 F CB 0.377 39.416 39.000 0.065 0.000 1.147 383 F HN 0.148 nan 8.300 nan 0.000 0.550 384 C N 8.947 127.953 119.300 -0.491 0.000 2.349 384 C HA 0.325 4.807 4.460 0.036 0.000 0.348 384 C C -0.394 174.059 174.990 -0.896 0.000 1.223 384 C CA -0.759 57.956 59.018 -0.504 0.000 1.746 384 C CB -1.671 25.924 27.740 -0.243 0.000 2.360 384 C HN 0.786 nan 8.230 nan 0.000 0.533 385 Y N 5.641 125.385 120.300 -0.927 0.000 2.359 385 Y HA 0.532 5.103 4.550 0.036 0.000 0.334 385 Y C 0.135 175.783 175.900 -0.421 0.000 1.058 385 Y CA 0.410 58.011 58.100 -0.831 0.000 1.244 385 Y CB 0.570 38.641 38.460 -0.650 0.000 1.187 385 Y HN 0.972 nan 8.280 nan 0.000 0.510 386 A N 5.853 128.120 122.820 -0.921 0.000 2.486 386 A HA 0.596 4.938 4.320 0.036 0.000 0.300 386 A C -1.287 175.897 177.584 -0.666 0.000 1.048 386 A CA -0.909 50.773 52.037 -0.592 0.000 0.696 386 A CB 1.397 20.208 19.000 -0.315 0.000 1.278 386 A HN 0.802 nan 8.150 nan 0.000 0.405 387 E N 0.175 120.163 120.200 -0.352 0.000 2.235 387 E HA 0.674 5.045 4.350 0.036 0.000 0.265 387 E C -0.864 175.689 176.600 -0.078 0.000 0.940 387 E CA -0.658 55.629 56.400 -0.188 0.000 0.819 387 E CB 2.103 31.797 29.700 -0.009 0.000 1.206 387 E HN 0.548 nan 8.360 nan 0.000 0.409 388 S N 0.556 116.238 115.700 -0.030 0.000 2.536 388 S HA 0.769 5.261 4.470 0.036 0.000 0.271 388 S C -1.052 173.575 174.600 0.045 0.000 1.134 388 S CA 0.176 58.376 58.200 0.000 0.000 0.897 388 S CB 1.555 64.745 63.200 -0.017 0.000 1.094 388 S HN 0.826 nan 8.310 nan 0.000 0.473 389 G N 2.466 111.302 108.800 0.059 0.000 2.931 389 G HA2 0.137 4.118 3.960 0.036 0.000 0.675 389 G HA3 0.137 4.118 3.960 0.036 0.000 0.675 389 G C -0.443 174.528 174.900 0.118 0.000 1.339 389 G CA -0.135 45.021 45.100 0.093 0.000 0.866 389 G HN 1.109 nan 8.290 nan 0.000 0.616 390 L N 2.467 123.766 121.223 0.126 0.000 2.265 390 L HA 0.395 4.757 4.340 0.036 0.000 0.195 390 L C 2.250 179.221 176.870 0.169 0.000 1.083 390 L CA 1.859 56.778 54.840 0.131 0.000 0.798 390 L CB -1.011 41.084 42.059 0.061 0.000 0.989 390 L HN 0.802 nan 8.230 nan 0.000 0.472 391 Y N 0.757 121.102 120.300 0.075 0.000 2.133 391 Y HA -0.040 4.533 4.550 0.038 0.000 0.287 391 Y C 0.480 176.451 175.900 0.119 0.000 1.134 391 Y CA 1.323 59.485 58.100 0.103 0.000 1.133 391 Y CB -0.006 38.514 38.460 0.100 0.000 0.987 391 Y HN 0.312 nan 8.280 nan 0.000 0.502 392 T N -0.151 114.641 114.554 0.396 0.000 2.824 392 T HA 0.520 4.892 4.350 0.036 0.000 0.282 392 T C -0.913 173.902 174.700 0.193 0.000 0.993 392 T CA -0.942 61.326 62.100 0.280 0.000 0.967 392 T CB 2.466 71.512 68.868 0.296 0.000 0.960 392 T HN 0.257 nan 8.240 nan 0.000 0.441 393 R N 1.097 121.700 120.500 0.171 0.000 2.803 393 R HA 0.811 5.173 4.340 0.036 0.000 0.276 393 R C -0.483 175.904 176.300 0.145 0.000 0.978 393 R CA -0.492 55.699 56.100 0.152 0.000 0.939 393 R CB 1.786 32.190 30.300 0.172 0.000 1.179 393 R HN 1.090 nan 8.270 nan 0.000 0.472 394 G N 2.201 111.068 108.800 0.111 0.000 2.356 394 G HA2 0.293 4.275 3.960 0.036 0.000 0.294 394 G HA3 0.293 4.275 3.960 0.036 0.000 0.294 394 G C -3.153 171.752 174.900 0.010 0.000 1.423 394 G CA -0.979 44.177 45.100 0.094 0.000 0.806 394 G HN 0.377 nan 8.290 nan 0.000 0.527 395 P HA 0.271 nan 4.420 nan 0.000 0.271 395 P C 1.126 178.349 177.300 -0.128 0.000 1.216 395 P CA -0.356 62.620 63.100 -0.207 0.000 0.776 395 P CB 1.359 32.991 31.700 -0.114 0.000 0.881 396 V N 0.973 120.776 119.914 -0.185 0.000 2.515 396 V HA -0.101 4.041 4.120 0.036 0.000 0.250 396 V C 0.986 177.058 176.094 -0.037 0.000 1.058 396 V CA 2.150 64.394 62.300 -0.092 0.000 1.064 396 V CB -0.801 30.956 31.823 -0.108 0.000 0.675 396 V HN 0.836 nan 8.190 nan 0.000 0.461 397 S N -0.882 114.804 115.700 -0.024 0.000 2.558 397 S HA 0.591 5.083 4.470 0.036 0.000 0.277 397 S C -1.441 173.237 174.600 0.130 0.000 1.143 397 S CA -0.683 57.549 58.200 0.053 0.000 0.865 397 S CB 2.098 65.352 63.200 0.091 0.000 1.102 397 S HN 0.114 nan 8.310 nan 0.000 0.454 398 L N 2.140 123.372 121.223 0.015 0.000 2.353 398 L HA 0.662 5.024 4.340 0.036 0.000 0.270 398 L C -1.741 174.881 176.870 -0.413 0.000 1.003 398 L CA -0.697 54.041 54.840 -0.169 0.000 0.862 398 L CB 0.899 42.938 42.059 -0.034 0.000 1.221 398 L HN 0.777 nan 8.230 nan 0.000 0.430 399 L N 6.456 127.123 121.223 -0.927 0.000 2.282 399 L HA 0.482 4.844 4.340 0.036 0.000 0.287 399 L C -0.038 176.548 176.870 -0.472 0.000 1.075 399 L CA -0.015 54.495 54.840 -0.550 0.000 0.839 399 L CB 1.135 43.007 42.059 -0.312 0.000 1.219 399 L HN 0.528 nan 8.230 nan 0.000 0.434 400 V N 0.925 120.700 119.914 -0.232 0.000 2.881 400 V HA 1.045 5.187 4.120 0.036 0.000 0.316 400 V C -0.066 176.018 176.094 -0.016 0.000 1.070 400 V CA -0.698 61.542 62.300 -0.100 0.000 0.976 400 V CB 1.684 33.492 31.823 -0.025 0.000 1.038 400 V HN 0.687 nan 8.190 nan 0.000 0.446 401 A N 2.802 125.633 122.820 0.019 0.000 2.454 401 A HA 1.077 5.418 4.320 0.036 0.000 0.302 401 A C -0.939 176.686 177.584 0.068 0.000 1.079 401 A CA -0.583 51.400 52.037 -0.089 0.000 0.731 401 A CB 1.681 20.615 19.000 -0.110 0.000 1.299 401 A HN 1.988 nan 8.150 nan 0.000 0.413 402 F N -1.070 118.853 119.950 -0.044 0.000 2.877 402 F HA 0.691 5.239 4.527 0.036 0.000 0.319 402 F C -1.099 174.685 175.800 -0.027 0.000 1.174 402 F CA -1.201 56.775 58.000 -0.040 0.000 0.903 402 F CB 0.193 39.161 39.000 -0.054 0.000 1.357 402 F HN 0.419 nan 8.300 nan 0.000 0.472 403 D N 0.000 120.551 120.400 0.251 0.000 6.856 403 D HA 0.000 4.662 4.640 0.036 0.000 0.175 403 D CA 0.000 54.085 54.000 0.142 0.000 0.868 403 D CB 0.000 40.855 40.800 0.093 0.000 0.688 403 D HN 0.000 nan 8.370 nan 0.000 0.683