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 3k4w_1_E DATA FIRST_RESID 1 DATA SEQUENCE LKIIDFRLRP PAMGFLNARI YTRPDIRNRF TRQLGFEPAP SAEEKSLELM DATA SEQUENCE FEEMAAAGIE QGVCVGRNSS VLGSVSNADV AAVAKAYPDK FHPVGSIEAA DATA SEQUENCE TRKEAMAQMQ EILDLGIRIV NLEPGVWATP MHVDDRRLYP LYAFCEDNGI DATA SEQUENCE PVIMMTGGNA GPDITYTNPE HIDRVLGDFP DLTVVSSHGN WPWVQEIIHV DATA SEQUENCE AFRRPNLYLS PDMYLYNLPG HADFIQAANS FLADRMLFGT AYPMCPLKEY DATA SEQUENCE TEWFLTLPIK PDAMEKILHG NAERLLAQAG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.791 176.870 -0.132 0.000 1.165 1 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 1 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 2 K N 3.843 124.092 120.400 -0.252 0.000 2.276 2 K HA 0.647 4.968 4.320 0.002 0.000 0.283 2 K C -0.945 175.532 176.600 -0.206 0.000 1.044 2 K CA -0.175 55.936 56.287 -0.292 0.000 0.944 2 K CB 0.879 33.087 32.500 -0.486 0.000 1.012 2 K HN 0.458 nan 8.250 nan 0.000 0.472 3 I N 5.563 126.070 120.570 -0.106 0.000 2.545 3 I HA 0.338 4.509 4.170 0.002 0.000 0.292 3 I C -0.520 175.626 176.117 0.048 0.000 1.040 3 I CA -0.895 60.368 61.300 -0.062 0.000 1.068 3 I CB 2.019 39.877 38.000 -0.238 0.000 1.251 3 I HN 0.491 nan 8.210 nan 0.000 0.424 4 I N 4.413 125.081 120.570 0.163 0.000 2.355 4 I HA 0.232 4.403 4.170 0.002 0.000 0.288 4 I C -0.568 175.774 176.117 0.374 0.000 0.999 4 I CA -0.492 60.956 61.300 0.247 0.000 1.163 4 I CB 1.416 39.586 38.000 0.283 0.000 1.316 4 I HN 0.484 nan 8.210 nan 0.000 0.454 5 D N 5.262 125.855 120.400 0.322 0.000 2.317 5 D HA 0.071 4.712 4.640 0.002 0.000 0.252 5 D C 0.338 176.752 176.300 0.190 0.000 1.174 5 D CA 0.043 54.230 54.000 0.311 0.000 0.866 5 D CB 0.955 41.860 40.800 0.175 0.000 1.127 5 D HN 0.357 nan 8.370 nan 0.000 0.467 6 F N 3.330 123.288 119.950 0.013 0.000 2.811 6 F HA 0.124 4.652 4.527 0.001 0.000 0.301 6 F C 1.144 176.916 175.800 -0.047 0.000 1.151 6 F CA 0.284 58.283 58.000 -0.003 0.000 1.412 6 F CB 0.329 39.321 39.000 -0.014 0.000 1.113 6 F HN 0.250 nan 8.300 nan 0.000 0.579 7 R N 1.315 121.810 120.500 -0.008 0.000 2.985 7 R HA 0.353 4.694 4.340 0.002 0.000 0.259 7 R C -2.193 174.050 176.300 -0.096 0.000 1.815 7 R CA -0.311 55.752 56.100 -0.062 0.000 1.278 7 R CB 0.428 30.692 30.300 -0.060 0.000 1.403 7 R HN 0.196 nan 8.270 nan 0.000 0.534 8 L N 3.684 124.844 121.223 -0.104 0.000 2.441 8 L HA 0.604 4.945 4.340 0.002 0.000 0.270 8 L C -1.202 175.520 176.870 -0.247 0.000 0.973 8 L CA -0.798 53.984 54.840 -0.097 0.000 0.842 8 L CB 1.469 43.482 42.059 -0.076 0.000 1.239 8 L HN 0.441 nan 8.230 nan 0.000 0.406 9 R N 5.797 126.154 120.500 -0.237 0.000 2.287 9 R HA 0.431 4.772 4.340 0.002 0.000 0.316 9 R C -2.519 173.527 176.300 -0.423 0.000 1.050 9 R CA -1.848 53.892 56.100 -0.600 0.000 0.983 9 R CB 0.749 30.845 30.300 -0.340 0.000 1.140 9 R HN 0.316 nan 8.270 nan 0.000 0.528 10 P HA 0.144 nan 4.420 nan 0.000 0.274 10 P C -2.446 174.600 177.300 -0.423 0.000 1.231 10 P CA -1.765 61.055 63.100 -0.467 0.000 0.790 10 P CB 0.763 31.970 31.700 -0.822 0.000 0.951 11 P HA 0.245 nan 4.420 nan 0.000 0.230 11 P C -0.829 176.233 177.300 -0.397 0.000 1.791 11 P CA 0.184 62.846 63.100 -0.731 0.000 1.020 11 P CB -0.450 30.949 31.700 -0.502 0.000 1.977 12 A N 2.450 125.119 122.820 -0.253 0.000 2.515 12 A HA 0.764 5.085 4.320 0.002 0.000 0.298 12 A C 0.393 178.005 177.584 0.046 0.000 1.059 12 A CA -0.638 51.360 52.037 -0.065 0.000 0.698 12 A CB 0.990 19.990 19.000 0.000 0.000 1.289 12 A HN 0.276 nan 8.150 nan 0.000 0.404 13 M N 0.043 119.671 119.600 0.046 0.000 7.319 13 M HA -0.334 4.147 4.480 0.002 0.000 0.321 13 M C 1.574 177.878 176.300 0.007 0.000 0.480 13 M CA 2.016 57.345 55.300 0.047 0.000 1.311 13 M CB -1.481 31.174 32.600 0.092 0.000 0.421 13 M HN 1.267 nan 8.290 nan 0.000 0.817 14 G N -0.943 107.837 108.800 -0.032 0.000 2.448 14 G HA2 -0.098 3.863 3.960 0.002 0.000 0.219 14 G HA3 -0.098 3.863 3.960 0.002 0.000 0.219 14 G C 0.888 175.710 174.900 -0.131 0.000 1.127 14 G CA 1.281 46.312 45.100 -0.114 0.000 0.766 14 G HN 0.440 nan 8.290 nan 0.000 0.552 15 F N 0.610 120.517 119.950 -0.072 0.000 2.408 15 F HA 0.123 4.651 4.527 0.002 0.000 0.300 15 F C 2.417 178.174 175.800 -0.073 0.000 1.090 15 F CA 0.453 58.415 58.000 -0.062 0.000 1.427 15 F CB -0.047 38.884 39.000 -0.115 0.000 1.070 15 F HN 0.053 nan 8.300 nan 0.000 0.549 16 L N -0.383 120.851 121.223 0.017 0.000 2.362 16 L HA -0.182 4.159 4.340 0.002 0.000 0.219 16 L C 1.540 178.442 176.870 0.053 0.000 1.134 16 L CA 0.685 55.503 54.840 -0.037 0.000 0.807 16 L CB -0.488 41.521 42.059 -0.083 0.000 0.927 16 L HN 0.121 nan 8.230 nan 0.000 0.447 17 N N 0.287 119.009 118.700 0.038 0.000 2.412 17 N HA 0.081 4.822 4.740 0.002 0.000 0.184 17 N C 0.684 176.224 175.510 0.049 0.000 1.101 17 N CA 0.285 53.351 53.050 0.027 0.000 0.881 17 N CB 0.139 38.619 38.487 -0.012 0.000 0.969 17 N HN 0.158 nan 8.380 nan 0.000 0.459 18 A N 0.895 123.776 122.820 0.103 0.000 2.407 18 A HA 0.155 4.476 4.320 0.002 0.000 0.248 18 A C 1.514 179.147 177.584 0.082 0.000 1.082 18 A CA -0.419 51.678 52.037 0.101 0.000 0.785 18 A CB 0.675 19.779 19.000 0.174 0.000 1.020 18 A HN 0.151 nan 8.150 nan 0.000 0.489 19 R N 1.231 121.749 120.500 0.029 0.000 2.159 19 R HA -0.177 4.164 4.340 0.002 0.000 0.237 19 R C 1.533 177.796 176.300 -0.062 0.000 1.131 19 R CA 2.085 58.181 56.100 -0.006 0.000 0.982 19 R CB -0.714 29.580 30.300 -0.009 0.000 0.868 19 R HN 0.894 nan 8.270 nan 0.000 0.453 20 I N -2.333 118.171 120.570 -0.110 0.000 2.530 20 I HA -0.219 3.952 4.170 0.002 0.000 0.257 20 I C 0.985 176.796 176.117 -0.510 0.000 1.179 20 I CA 1.406 62.519 61.300 -0.313 0.000 1.440 20 I CB -0.329 37.434 38.000 -0.395 0.000 1.087 20 I HN 0.053 nan 8.210 nan 0.000 0.440 21 Y N 1.043 121.309 120.300 -0.057 0.000 2.526 21 Y HA 0.066 4.616 4.550 0.002 0.000 0.265 21 Y C 2.785 178.662 175.900 -0.038 0.000 1.092 21 Y CA 0.864 58.931 58.100 -0.055 0.000 1.277 21 Y CB -0.122 38.317 38.460 -0.036 0.000 1.228 21 Y HN 0.210 nan 8.280 nan 0.000 0.507 22 T N -2.136 112.470 114.554 0.086 0.000 3.054 22 T HA 0.106 4.457 4.350 0.002 0.000 0.259 22 T C 1.000 175.708 174.700 0.014 0.000 1.092 22 T CA 0.398 62.528 62.100 0.050 0.000 1.121 22 T CB 0.067 68.958 68.868 0.039 0.000 0.912 22 T HN -0.147 nan 8.240 nan 0.000 0.489 23 R N 2.009 122.501 120.500 -0.013 0.000 2.724 23 R HA 0.303 4.644 4.340 0.002 0.000 0.284 23 R C -2.191 174.079 176.300 -0.051 0.000 1.481 23 R CA -2.317 53.769 56.100 -0.024 0.000 1.652 23 R CB 0.829 31.117 30.300 -0.021 0.000 1.175 23 R HN 0.327 nan 8.270 nan 0.000 0.613 24 P HA -0.132 nan 4.420 nan 0.000 0.226 24 P C 0.611 177.883 177.300 -0.047 0.000 1.153 24 P CA 0.891 63.947 63.100 -0.073 0.000 0.777 24 P CB 0.359 32.029 31.700 -0.049 0.000 0.794 25 D N 0.879 121.265 120.400 -0.024 0.000 2.097 25 D HA -0.175 4.466 4.640 0.002 0.000 0.195 25 D C 2.054 178.353 176.300 -0.001 0.000 0.989 25 D CA 1.009 55.003 54.000 -0.009 0.000 0.827 25 D CB -1.047 39.752 40.800 -0.002 0.000 0.966 25 D HN 0.205 nan 8.370 nan 0.000 0.456 26 I N 0.678 121.246 120.570 -0.002 0.000 2.127 26 I HA -0.244 3.927 4.170 0.002 0.000 0.241 26 I C 3.075 179.206 176.117 0.022 0.000 1.075 26 I CA 1.034 62.345 61.300 0.018 0.000 1.334 26 I CB -0.411 37.595 38.000 0.010 0.000 1.040 26 I HN -0.013 nan 8.210 nan 0.000 0.405 27 R N 1.246 121.717 120.500 -0.048 0.000 2.080 27 R HA -0.205 4.136 4.340 0.002 0.000 0.236 27 R C 2.120 178.403 176.300 -0.029 0.000 1.137 27 R CA 2.131 58.172 56.100 -0.098 0.000 0.943 27 R CB -0.248 29.923 30.300 -0.214 0.000 0.846 27 R HN 0.365 nan 8.270 nan 0.000 0.431 28 N N 0.642 119.323 118.700 -0.031 0.000 2.149 28 N HA -0.207 4.534 4.740 0.002 0.000 0.188 28 N C 1.764 177.297 175.510 0.039 0.000 1.019 28 N CA 1.270 54.318 53.050 -0.004 0.000 0.857 28 N CB -0.412 38.068 38.487 -0.013 0.000 0.997 28 N HN 0.287 nan 8.380 nan 0.000 0.426 29 R N -0.268 120.263 120.500 0.051 0.000 2.081 29 R HA -0.054 4.287 4.340 0.002 0.000 0.235 29 R C 2.082 178.430 176.300 0.080 0.000 1.131 29 R CA 1.047 57.178 56.100 0.052 0.000 0.960 29 R CB -0.405 29.924 30.300 0.048 0.000 0.856 29 R HN 0.220 nan 8.270 nan 0.000 0.436 30 F N 0.376 120.304 119.950 -0.038 0.000 2.128 30 F HA -0.143 4.385 4.527 0.002 0.000 0.295 30 F C 2.105 177.878 175.800 -0.045 0.000 1.100 30 F CA 1.839 59.815 58.000 -0.040 0.000 1.260 30 F CB -0.211 38.752 39.000 -0.061 0.000 1.009 30 F HN 0.007 nan 8.300 nan 0.000 0.476 31 T N 0.708 115.429 114.554 0.279 0.000 2.665 31 T HA -0.229 4.122 4.350 0.002 0.000 0.268 31 T C 1.997 176.776 174.700 0.132 0.000 1.035 31 T CA 1.726 63.931 62.100 0.175 0.000 1.151 31 T CB -0.338 68.562 68.868 0.054 0.000 0.862 31 T HN 0.251 nan 8.240 nan 0.000 0.438 32 R N 0.643 121.187 120.500 0.073 0.000 2.075 32 R HA -0.063 4.278 4.340 0.002 0.000 0.232 32 R C 2.675 178.970 176.300 -0.008 0.000 1.126 32 R CA 1.265 57.383 56.100 0.031 0.000 0.963 32 R CB -0.305 30.004 30.300 0.015 0.000 0.858 32 R HN 0.472 nan 8.270 nan 0.000 0.435 33 Q N 0.445 120.225 119.800 -0.033 0.000 2.226 33 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 33 Q C 1.766 177.710 176.000 -0.094 0.000 0.975 33 Q CA 0.971 56.720 55.803 -0.090 0.000 0.866 33 Q CB 0.124 28.758 28.738 -0.172 0.000 0.915 33 Q HN 0.125 nan 8.270 nan 0.000 0.440 34 L N -1.259 119.934 121.223 -0.051 0.000 2.217 34 L HA 0.086 4.427 4.340 0.002 0.000 0.211 34 L C 1.430 178.276 176.870 -0.040 0.000 1.107 34 L CA 2.161 57.001 54.840 -0.001 0.000 0.783 34 L CB -0.114 42.033 42.059 0.148 0.000 0.919 34 L HN 0.452 nan 8.230 nan 0.000 0.442 35 G N -3.185 105.555 108.800 -0.100 0.000 2.198 35 G HA2 -0.201 3.760 3.960 0.002 0.000 0.156 35 G HA3 -0.201 3.760 3.960 0.002 0.000 0.156 35 G C 0.115 174.812 174.900 -0.337 0.000 1.012 35 G CA -0.379 44.611 45.100 -0.183 0.000 0.692 35 G HN 0.107 nan 8.290 nan 0.000 0.492 36 F N 1.439 121.336 119.950 -0.088 0.000 2.399 36 F HA 0.671 5.199 4.527 0.002 0.000 0.328 36 F C 0.688 176.451 175.800 -0.062 0.000 1.084 36 F CA -1.052 56.877 58.000 -0.119 0.000 1.053 36 F CB 1.096 39.995 39.000 -0.169 0.000 1.209 36 F HN -0.168 nan 8.300 nan 0.000 0.502 37 E N 2.660 122.969 120.200 0.181 0.000 2.283 37 E HA 0.254 4.605 4.350 0.002 0.000 0.278 37 E C -2.358 174.286 176.600 0.072 0.000 1.027 37 E CA -1.923 54.535 56.400 0.097 0.000 0.843 37 E CB 1.011 30.754 29.700 0.072 0.000 1.062 37 E HN 0.173 nan 8.360 nan 0.000 0.401 38 P HA -0.012 nan 4.420 nan 0.000 0.265 38 P C -0.882 176.416 177.300 -0.003 0.000 1.193 38 P CA 0.044 63.135 63.100 -0.015 0.000 0.765 38 P CB 0.484 32.167 31.700 -0.027 0.000 0.823 39 A N 5.973 128.785 122.820 -0.013 0.000 2.548 39 A HA 0.156 4.477 4.320 0.002 0.000 0.247 39 A C -1.305 176.306 177.584 0.045 0.000 1.067 39 A CA -0.553 51.514 52.037 0.049 0.000 0.757 39 A CB -0.737 18.365 19.000 0.170 0.000 0.996 39 A HN 0.435 nan 8.150 nan 0.000 0.504 40 P HA -0.109 nan 4.420 nan 0.000 0.220 40 P C 1.797 179.126 177.300 0.047 0.000 1.148 40 P CA 1.447 64.569 63.100 0.036 0.000 0.803 40 P CB 0.259 31.978 31.700 0.031 0.000 0.782 41 S N -0.872 114.872 115.700 0.073 0.000 2.383 41 S HA -0.175 4.296 4.470 0.002 0.000 0.229 41 S C 1.875 176.545 174.600 0.118 0.000 1.030 41 S CA 1.471 59.721 58.200 0.085 0.000 1.002 41 S CB -0.741 62.524 63.200 0.107 0.000 0.829 41 S HN 0.093 nan 8.310 nan 0.000 0.467 42 A N 0.851 123.744 122.820 0.122 0.000 1.935 42 A HA 0.107 4.428 4.320 0.002 0.000 0.214 42 A C 2.044 179.667 177.584 0.064 0.000 1.178 42 A CA 0.755 52.842 52.037 0.084 0.000 0.640 42 A CB -0.376 18.518 19.000 -0.177 0.000 0.825 42 A HN 0.458 nan 8.150 nan 0.000 0.447 43 E N 0.380 120.596 120.200 0.027 0.000 2.150 43 E HA -0.153 4.198 4.350 0.002 0.000 0.193 43 E C 0.989 177.608 176.600 0.031 0.000 0.985 43 E CA 1.269 57.680 56.400 0.018 0.000 0.814 43 E CB -0.120 29.586 29.700 0.010 0.000 0.752 43 E HN 0.794 nan 8.360 nan 0.000 0.466 44 E N 0.116 120.335 120.200 0.033 0.000 2.501 44 E HA 0.101 4.452 4.350 0.002 0.000 0.201 44 E C -0.475 176.134 176.600 0.016 0.000 1.016 44 E CA -0.175 56.239 56.400 0.023 0.000 0.920 44 E CB 0.313 30.023 29.700 0.016 0.000 1.023 44 E HN 0.016 nan 8.360 nan 0.000 0.474 45 K N 1.137 121.555 120.400 0.029 0.000 3.148 45 K HA -0.169 4.152 4.320 0.002 0.000 0.267 45 K C -0.559 176.003 176.600 -0.064 0.000 0.996 45 K CA 0.606 56.874 56.287 -0.031 0.000 0.737 45 K CB -1.495 30.978 32.500 -0.045 0.000 1.308 45 K HN 0.096 nan 8.250 nan 0.000 0.470 46 S N 0.755 116.428 115.700 -0.044 0.000 2.566 46 S HA 0.364 4.835 4.470 0.002 0.000 0.324 46 S C 0.758 175.294 174.600 -0.106 0.000 1.081 46 S CA -1.005 57.164 58.200 -0.052 0.000 1.105 46 S CB 1.324 64.512 63.200 -0.019 0.000 0.981 46 S HN 0.323 nan 8.310 nan 0.000 0.464 47 L N 4.964 126.103 121.223 -0.141 0.000 2.017 47 L HA 0.044 4.385 4.340 0.002 0.000 0.208 47 L C 2.433 179.116 176.870 -0.312 0.000 1.073 47 L CA 1.930 56.596 54.840 -0.290 0.000 0.745 47 L CB -0.619 41.310 42.059 -0.216 0.000 0.894 47 L HN 0.750 nan 8.230 nan 0.000 0.432 48 E N -0.509 119.664 120.200 -0.046 0.000 2.085 48 E HA -0.264 4.087 4.350 0.002 0.000 0.194 48 E C 2.357 178.966 176.600 0.014 0.000 0.994 48 E CA 1.359 57.810 56.400 0.084 0.000 0.801 48 E CB -0.452 29.303 29.700 0.092 0.000 0.743 48 E HN 0.500 nan 8.360 nan 0.000 0.453 49 L N 0.561 121.764 121.223 -0.034 0.000 2.017 49 L HA -0.138 4.203 4.340 0.002 0.000 0.208 49 L C 2.720 179.544 176.870 -0.076 0.000 1.073 49 L CA 0.929 55.752 54.840 -0.028 0.000 0.745 49 L CB -0.251 41.800 42.059 -0.013 0.000 0.894 49 L HN 0.213 nan 8.230 nan 0.000 0.432 50 M N -1.075 118.421 119.600 -0.174 0.000 2.149 50 M HA -0.291 4.190 4.480 0.002 0.000 0.261 50 M C 2.173 178.293 176.300 -0.299 0.000 1.064 50 M CA 1.988 57.112 55.300 -0.293 0.000 1.102 50 M CB -0.183 32.171 32.600 -0.410 0.000 1.369 50 M HN 0.115 nan 8.290 nan 0.000 0.408 51 F N 0.914 120.799 119.950 -0.108 0.000 2.186 51 F HA -0.159 4.369 4.527 0.002 0.000 0.299 51 F C 2.302 178.045 175.800 -0.095 0.000 1.090 51 F CA 1.439 59.367 58.000 -0.119 0.000 1.307 51 F CB -0.890 38.038 39.000 -0.121 0.000 1.019 51 F HN 0.255 nan 8.300 nan 0.000 0.489 52 E N 0.018 120.280 120.200 0.103 0.000 2.077 52 E HA -0.216 4.135 4.350 0.002 0.000 0.193 52 E C 2.058 178.664 176.600 0.009 0.000 0.989 52 E CA 1.575 58.003 56.400 0.046 0.000 0.800 52 E CB -0.164 29.555 29.700 0.032 0.000 0.746 52 E HN 0.519 nan 8.360 nan 0.000 0.452 53 E N 0.129 120.313 120.200 -0.027 0.000 2.107 53 E HA -0.134 4.217 4.350 0.002 0.000 0.191 53 E C 2.101 178.669 176.600 -0.054 0.000 0.982 53 E CA 0.667 57.041 56.400 -0.043 0.000 0.809 53 E CB -0.048 29.608 29.700 -0.073 0.000 0.756 53 E HN 0.247 nan 8.360 nan 0.000 0.459 54 M N 0.777 120.331 119.600 -0.076 0.000 2.065 54 M HA -0.217 4.264 4.480 0.002 0.000 0.259 54 M C 2.523 178.812 176.300 -0.018 0.000 1.069 54 M CA 1.783 57.050 55.300 -0.055 0.000 1.110 54 M CB -0.278 32.310 32.600 -0.020 0.000 1.328 54 M HN 0.174 nan 8.290 nan 0.000 0.405 55 A N -0.045 122.776 122.820 0.001 0.000 1.902 55 A HA -0.064 4.257 4.320 0.002 0.000 0.217 55 A C 2.288 179.866 177.584 -0.009 0.000 1.181 55 A CA 1.872 53.906 52.037 -0.006 0.000 0.623 55 A CB -1.024 17.976 19.000 -0.001 0.000 0.818 55 A HN 0.545 nan 8.150 nan 0.000 0.443 56 A N -0.291 122.528 122.820 -0.002 0.000 1.972 56 A HA 0.160 4.481 4.320 0.002 0.000 0.219 56 A C 2.376 179.963 177.584 0.006 0.000 1.169 56 A CA 1.995 54.034 52.037 0.003 0.000 0.635 56 A CB -0.780 18.226 19.000 0.010 0.000 0.810 56 A HN 1.063 nan 8.150 nan 0.000 0.446 57 A N -2.150 120.672 122.820 0.004 0.000 2.067 57 A HA 0.381 4.702 4.320 0.002 0.000 0.217 57 A C 1.959 179.534 177.584 -0.015 0.000 1.156 57 A CA 1.410 53.454 52.037 0.012 0.000 0.683 57 A CB -0.733 18.284 19.000 0.028 0.000 0.808 57 A HN 1.886 nan 8.150 nan 0.000 0.455 58 G N -1.141 107.643 108.800 -0.027 0.000 2.157 58 G HA2 -0.195 3.766 3.960 0.002 0.000 0.239 58 G HA3 -0.195 3.766 3.960 0.002 0.000 0.239 58 G C 0.113 174.975 174.900 -0.063 0.000 0.982 58 G CA 0.059 45.130 45.100 -0.049 0.000 0.650 58 G HN 0.475 nan 8.290 nan 0.000 0.527 59 I N 1.241 121.785 120.570 -0.043 0.000 2.421 59 I HA 0.179 4.350 4.170 0.002 0.000 0.291 59 I C 1.427 177.530 176.117 -0.024 0.000 1.089 59 I CA 0.065 61.351 61.300 -0.024 0.000 1.354 59 I CB 0.767 38.776 38.000 0.016 0.000 1.413 59 I HN 0.206 nan 8.210 nan 0.000 0.513 60 E N 4.501 124.684 120.200 -0.028 0.000 2.140 60 E HA 0.007 4.358 4.350 0.002 0.000 0.191 60 E C 0.030 176.601 176.600 -0.049 0.000 0.973 60 E CA 0.728 57.102 56.400 -0.044 0.000 0.829 60 E CB 0.402 30.072 29.700 -0.051 0.000 0.781 60 E HN 0.651 nan 8.360 nan 0.000 0.466 61 Q N -1.190 118.611 119.800 0.001 0.000 2.456 61 Q HA 0.586 4.927 4.340 0.002 0.000 0.284 61 Q C -0.813 175.235 176.000 0.081 0.000 1.061 61 Q CA -0.794 55.004 55.803 -0.009 0.000 0.799 61 Q CB 2.463 31.217 28.738 0.025 0.000 1.445 61 Q HN 0.095 nan 8.270 nan 0.000 0.411 62 G N -0.112 108.749 108.800 0.102 0.000 2.574 62 G HA2 0.595 4.556 3.960 0.002 0.000 0.299 62 G HA3 0.595 4.556 3.960 0.002 0.000 0.299 62 G C -1.362 173.604 174.900 0.109 0.000 1.298 62 G CA -0.501 44.676 45.100 0.128 0.000 0.952 62 G HN 0.311 nan 8.290 nan 0.000 0.477 63 V N 0.798 120.700 119.914 -0.020 0.000 2.328 63 V HA 0.263 4.384 4.120 0.002 0.000 0.278 63 V C 0.366 176.388 176.094 -0.119 0.000 1.021 63 V CA -0.908 61.314 62.300 -0.130 0.000 0.838 63 V CB 0.631 32.109 31.823 -0.574 0.000 0.999 63 V HN 0.971 nan 8.190 nan 0.000 0.447 64 C N 4.749 124.022 119.300 -0.045 0.000 2.325 64 C HA 0.791 5.252 4.460 0.002 0.000 0.347 64 C C 0.088 175.139 174.990 0.103 0.000 1.263 64 C CA -1.047 57.945 59.018 -0.043 0.000 1.806 64 C CB -0.296 27.398 27.740 -0.077 0.000 2.405 64 C HN 0.525 nan 8.230 nan 0.000 0.537 65 V N 4.419 124.405 119.914 0.119 0.000 2.435 65 V HA 0.762 4.883 4.120 0.002 0.000 0.290 65 V C 0.965 177.233 176.094 0.289 0.000 1.030 65 V CA 0.533 62.923 62.300 0.150 0.000 0.881 65 V CB 1.257 33.120 31.823 0.067 0.000 0.983 65 V HN 1.227 nan 8.190 nan 0.000 0.445 66 G N 3.445 112.340 108.800 0.158 0.000 2.736 66 G HA2 0.667 4.628 3.960 0.002 0.000 0.229 66 G HA3 0.667 4.628 3.960 0.002 0.000 0.229 66 G C -0.622 174.296 174.900 0.029 0.000 1.380 66 G CA -0.700 44.413 45.100 0.022 0.000 1.040 66 G HN 0.570 nan 8.290 nan 0.000 0.568 67 R N -0.160 120.319 120.500 -0.036 0.000 2.713 67 R HA 0.196 4.537 4.340 0.002 0.000 0.282 67 R C -0.703 175.578 176.300 -0.031 0.000 1.472 67 R CA -0.362 55.739 56.100 0.001 0.000 1.060 67 R CB 0.277 30.587 30.300 0.017 0.000 1.237 67 R HN 0.528 nan 8.270 nan 0.000 0.484 68 N N 2.027 120.713 118.700 -0.023 0.000 3.259 68 N HA -0.011 4.730 4.740 0.002 0.000 0.308 68 N C -0.033 175.420 175.510 -0.095 0.000 1.334 68 N CA 0.038 53.050 53.050 -0.062 0.000 1.202 68 N CB 0.602 39.054 38.487 -0.059 0.000 1.485 68 N HN 0.636 nan 8.380 nan 0.000 0.549 69 S N -0.561 115.091 115.700 -0.080 0.000 2.486 69 S HA -0.096 4.375 4.470 0.002 0.000 0.220 69 S C 1.072 175.617 174.600 -0.091 0.000 1.011 69 S CA 0.446 58.590 58.200 -0.094 0.000 0.921 69 S CB -0.154 63.016 63.200 -0.050 0.000 0.785 69 S HN 0.493 nan 8.310 nan 0.000 0.517 70 S N -0.324 115.329 115.700 -0.078 0.000 3.477 70 S HA -0.184 4.287 4.470 0.002 0.000 0.357 70 S C 0.010 174.575 174.600 -0.057 0.000 1.083 70 S CA 0.547 58.705 58.200 -0.069 0.000 1.042 70 S CB -2.478 60.676 63.200 -0.076 0.000 0.911 70 S HN 1.146 nan 8.310 nan 0.000 0.490 71 V N -0.047 119.837 119.914 -0.049 0.000 3.155 71 V HA 0.751 4.872 4.120 0.002 0.000 0.313 71 V C 0.377 176.454 176.094 -0.029 0.000 1.162 71 V CA -1.018 61.260 62.300 -0.036 0.000 1.048 71 V CB 1.782 33.585 31.823 -0.033 0.000 1.092 71 V HN 0.739 nan 8.190 nan 0.000 0.447 72 L N 3.773 124.983 121.223 -0.021 0.000 2.720 72 L HA 0.350 4.691 4.340 0.002 0.000 0.289 72 L C 1.200 178.063 176.870 -0.011 0.000 1.232 72 L CA 2.361 57.193 54.840 -0.015 0.000 0.915 72 L CB 0.198 42.251 42.059 -0.009 0.000 1.184 72 L HN 1.255 nan 8.230 nan 0.000 0.491 73 G N 1.944 110.738 108.800 -0.010 0.000 2.175 73 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 73 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 73 G C 0.326 175.218 174.900 -0.013 0.000 0.982 73 G CA 0.301 45.399 45.100 -0.003 0.000 0.641 73 G HN 1.231 nan 8.290 nan 0.000 0.527 74 S N -0.657 115.025 115.700 -0.030 0.000 2.560 74 S HA 0.498 4.969 4.470 0.002 0.000 0.284 74 S C 0.108 174.656 174.600 -0.086 0.000 1.327 74 S CA 0.276 58.445 58.200 -0.052 0.000 1.055 74 S CB 2.065 65.230 63.200 -0.059 0.000 0.868 74 S HN 1.179 nan 8.310 nan 0.000 0.506 75 V N 3.684 123.523 119.914 -0.126 0.000 2.327 75 V HA 0.357 4.478 4.120 0.002 0.000 0.272 75 V C 0.649 176.614 176.094 -0.216 0.000 1.019 75 V CA -0.469 61.688 62.300 -0.238 0.000 0.814 75 V CB 0.445 32.013 31.823 -0.426 0.000 1.040 75 V HN 1.148 nan 8.190 nan 0.000 0.440 76 S N 3.688 119.287 115.700 -0.168 0.000 2.572 76 S HA 0.078 4.549 4.470 0.002 0.000 0.267 76 S C 1.151 175.675 174.600 -0.127 0.000 1.361 76 S CA 0.055 58.181 58.200 -0.123 0.000 1.009 76 S CB 0.547 63.689 63.200 -0.098 0.000 0.888 76 S HN 0.616 nan 8.310 nan 0.000 0.553 77 N N 1.539 120.188 118.700 -0.084 0.000 2.244 77 N HA -0.049 4.692 4.740 0.002 0.000 0.183 77 N C 1.957 177.435 175.510 -0.052 0.000 1.016 77 N CA 1.463 54.477 53.050 -0.060 0.000 0.866 77 N CB -1.174 37.292 38.487 -0.035 0.000 0.980 77 N HN 0.799 nan 8.380 nan 0.000 0.430 78 A N 1.245 124.032 122.820 -0.055 0.000 1.930 78 A HA -0.125 4.196 4.320 0.002 0.000 0.217 78 A C 1.720 179.273 177.584 -0.053 0.000 1.175 78 A CA 1.445 53.457 52.037 -0.043 0.000 0.627 78 A CB -0.270 18.705 19.000 -0.040 0.000 0.815 78 A HN 0.108 nan 8.150 nan 0.000 0.443 79 D N -0.160 120.186 120.400 -0.091 0.000 2.117 79 D HA -0.090 4.551 4.640 0.002 0.000 0.198 79 D C 2.059 178.284 176.300 -0.124 0.000 0.982 79 D CA 1.350 55.280 54.000 -0.117 0.000 0.828 79 D CB -0.522 40.170 40.800 -0.180 0.000 0.967 79 D HN 0.226 nan 8.370 nan 0.000 0.464 80 V N 1.572 121.394 119.914 -0.154 0.000 2.295 80 V HA -0.234 3.887 4.120 0.002 0.000 0.246 80 V C 2.573 178.690 176.094 0.038 0.000 1.049 80 V CA 1.809 64.064 62.300 -0.075 0.000 1.024 80 V CB -0.874 30.919 31.823 -0.050 0.000 0.648 80 V HN 0.189 nan 8.190 nan 0.000 0.447 81 A N 0.038 122.870 122.820 0.019 0.000 1.940 81 A HA -0.160 4.161 4.320 0.002 0.000 0.219 81 A C 2.420 180.037 177.584 0.055 0.000 1.176 81 A CA 2.187 54.251 52.037 0.044 0.000 0.631 81 A CB -0.777 18.238 19.000 0.025 0.000 0.814 81 A HN 0.592 nan 8.150 nan 0.000 0.446 82 A N -0.719 122.123 122.820 0.036 0.000 1.933 82 A HA 0.005 4.326 4.320 0.002 0.000 0.218 82 A C 2.220 179.861 177.584 0.094 0.000 1.175 82 A CA 1.740 53.801 52.037 0.040 0.000 0.628 82 A CB -0.840 18.169 19.000 0.016 0.000 0.814 82 A HN 0.384 nan 8.150 nan 0.000 0.444 83 V N -0.279 119.729 119.914 0.157 0.000 2.358 83 V HA -0.223 3.898 4.120 0.002 0.000 0.246 83 V C 3.028 179.365 176.094 0.406 0.000 1.047 83 V CA 1.846 64.333 62.300 0.310 0.000 1.035 83 V CB -1.029 30.977 31.823 0.306 0.000 0.658 83 V HN 0.614 nan 8.190 nan 0.000 0.452 84 A N -0.272 122.719 122.820 0.284 0.000 1.930 84 A HA -0.241 4.080 4.320 0.002 0.000 0.217 84 A C 2.324 179.998 177.584 0.150 0.000 1.175 84 A CA 2.038 54.230 52.037 0.257 0.000 0.627 84 A CB -0.408 18.701 19.000 0.182 0.000 0.815 84 A HN 0.537 nan 8.150 nan 0.000 0.443 85 K N -0.462 119.991 120.400 0.087 0.000 2.296 85 K HA 0.142 4.463 4.320 0.002 0.000 0.200 85 K C 1.855 178.416 176.600 -0.066 0.000 1.048 85 K CA 0.894 57.189 56.287 0.013 0.000 0.966 85 K CB -0.197 32.306 32.500 0.005 0.000 0.754 85 K HN 0.339 nan 8.250 nan 0.000 0.466 86 A N 0.084 122.841 122.820 -0.106 0.000 1.975 86 A HA -0.007 4.314 4.320 0.002 0.000 0.215 86 A C 0.086 177.247 177.584 -0.705 0.000 1.170 86 A CA 0.654 52.432 52.037 -0.431 0.000 0.656 86 A CB -0.018 18.672 19.000 -0.517 0.000 0.821 86 A HN 0.364 nan 8.150 nan 0.000 0.449 87 Y N -1.025 119.315 120.300 0.066 0.000 2.477 87 Y HA 0.272 4.823 4.550 0.002 0.000 0.340 87 Y C -1.990 173.832 175.900 -0.129 0.000 0.987 87 Y CA -2.110 55.953 58.100 -0.062 0.000 1.127 87 Y CB 0.765 39.173 38.460 -0.086 0.000 1.139 87 Y HN 0.192 nan 8.280 nan 0.000 0.637 88 P HA -0.150 nan 4.420 nan 0.000 0.221 88 P C 0.841 178.096 177.300 -0.075 0.000 1.150 88 P CA 1.645 64.736 63.100 -0.014 0.000 0.800 88 P CB 0.426 32.118 31.700 -0.014 0.000 0.787 89 D N -0.540 119.795 120.400 -0.109 0.000 2.317 89 D HA -0.095 4.546 4.640 0.002 0.000 0.211 89 D C 1.486 177.647 176.300 -0.233 0.000 0.966 89 D CA 0.834 54.751 54.000 -0.137 0.000 0.876 89 D CB -0.167 40.561 40.800 -0.121 0.000 0.927 89 D HN 0.147 nan 8.370 nan 0.000 0.519 90 K N -0.469 119.721 120.400 -0.350 0.000 2.240 90 K HA 0.137 4.458 4.320 0.002 0.000 0.202 90 K C 0.177 176.432 176.600 -0.575 0.000 1.053 90 K CA 0.238 56.189 56.287 -0.559 0.000 0.973 90 K CB 0.241 32.225 32.500 -0.859 0.000 0.924 90 K HN 0.105 nan 8.250 nan 0.000 0.477 91 F N 2.070 121.942 119.950 -0.130 0.000 2.436 91 F HA 0.300 4.828 4.527 0.002 0.000 0.340 91 F C 0.487 176.143 175.800 -0.241 0.000 1.113 91 F CA -1.161 56.743 58.000 -0.159 0.000 1.022 91 F CB 0.894 39.900 39.000 0.010 0.000 1.128 91 F HN -0.036 nan 8.300 nan 0.000 0.466 92 H N 3.417 122.603 119.070 0.193 0.000 2.556 92 H HA 0.283 4.840 4.556 0.002 0.000 0.310 92 H C -2.519 172.845 175.328 0.061 0.000 1.057 92 H CA -2.050 54.047 56.048 0.082 0.000 1.264 92 H CB 1.176 30.935 29.762 -0.004 0.000 1.404 92 H HN 0.271 nan 8.280 nan 0.000 0.462 93 P HA 0.121 nan 4.420 nan 0.000 0.279 93 P C -0.135 177.215 177.300 0.083 0.000 1.239 93 P CA -0.414 62.763 63.100 0.128 0.000 0.789 93 P CB 1.648 33.417 31.700 0.115 0.000 0.933 94 V N 2.704 122.658 119.914 0.067 0.000 2.628 94 V HA 0.634 4.755 4.120 0.002 0.000 0.306 94 V C 0.769 176.894 176.094 0.050 0.000 1.045 94 V CA -0.511 61.816 62.300 0.046 0.000 0.905 94 V CB 2.057 33.894 31.823 0.024 0.000 0.997 94 V HN 0.754 nan 8.190 nan 0.000 0.436 95 G N 2.200 111.030 108.800 0.050 0.000 2.335 95 G HA2 0.552 4.513 3.960 0.002 0.000 0.314 95 G HA3 0.552 4.513 3.960 0.002 0.000 0.314 95 G C -0.154 174.780 174.900 0.056 0.000 1.129 95 G CA -0.238 44.889 45.100 0.044 0.000 0.912 95 G HN 0.843 nan 8.290 nan 0.000 0.443 96 S N 1.878 117.607 115.700 0.048 0.000 2.475 96 S HA 0.651 5.122 4.470 0.002 0.000 0.298 96 S C -0.298 174.337 174.600 0.059 0.000 1.119 96 S CA -0.745 57.501 58.200 0.076 0.000 1.085 96 S CB 1.661 64.920 63.200 0.098 0.000 1.028 96 S HN 0.389 nan 8.310 nan 0.000 0.489 97 I N 2.077 122.709 120.570 0.103 0.000 2.353 97 I HA 0.432 4.603 4.170 0.002 0.000 0.293 97 I C 0.205 176.350 176.117 0.046 0.000 0.992 97 I CA 0.073 61.409 61.300 0.059 0.000 1.268 97 I CB 1.347 39.396 38.000 0.082 0.000 1.387 97 I HN 0.838 nan 8.210 nan 0.000 0.478 98 E N 6.072 126.122 120.200 -0.250 0.000 2.361 98 E HA 0.734 5.085 4.350 0.002 0.000 0.270 98 E C -1.803 174.311 176.600 -0.810 0.000 0.911 98 E CA -0.574 55.340 56.400 -0.810 0.000 0.818 98 E CB 1.301 30.631 29.700 -0.617 0.000 1.332 98 E HN 0.683 nan 8.360 nan 0.000 0.402 99 A N 2.850 125.044 122.820 -1.043 0.000 2.520 99 A HA 0.759 5.080 4.320 0.002 0.000 0.298 99 A C 0.289 177.633 177.584 -0.399 0.000 1.051 99 A CA 0.061 51.779 52.037 -0.531 0.000 0.690 99 A CB 1.438 20.256 19.000 -0.304 0.000 1.281 99 A HN 0.679 nan 8.150 nan 0.000 0.402 100 A N 1.192 123.871 122.820 -0.236 0.000 1.835 100 A HA 0.290 4.611 4.320 0.002 0.000 0.215 100 A C 1.496 179.040 177.584 -0.068 0.000 1.199 100 A CA 2.318 54.285 52.037 -0.117 0.000 0.615 100 A CB -0.950 17.999 19.000 -0.085 0.000 0.838 100 A HN 1.864 nan 8.150 nan 0.000 0.444 101 T N -4.125 110.386 114.554 -0.072 0.000 2.943 101 T HA 0.477 4.828 4.350 0.002 0.000 0.284 101 T C 0.687 175.357 174.700 -0.049 0.000 1.015 101 T CA -0.197 61.877 62.100 -0.043 0.000 1.042 101 T CB 1.761 70.606 68.868 -0.039 0.000 1.055 101 T HN 0.380 nan 8.240 nan 0.000 0.500 102 R N 0.680 121.164 120.500 -0.027 0.000 2.120 102 R HA -0.070 4.271 4.340 0.002 0.000 0.234 102 R C 2.121 178.388 176.300 -0.056 0.000 1.123 102 R CA 1.432 57.512 56.100 -0.034 0.000 0.975 102 R CB -0.216 30.076 30.300 -0.013 0.000 0.866 102 R HN 0.760 nan 8.270 nan 0.000 0.446 103 K N 0.387 120.757 120.400 -0.051 0.000 2.148 103 K HA -0.155 4.166 4.320 0.002 0.000 0.204 103 K C 1.774 178.330 176.600 -0.073 0.000 1.050 103 K CA 1.502 57.755 56.287 -0.058 0.000 0.942 103 K CB 0.103 32.577 32.500 -0.044 0.000 0.724 103 K HN 0.224 nan 8.250 nan 0.000 0.446 104 E N -0.415 119.737 120.200 -0.079 0.000 2.028 104 E HA -0.155 4.196 4.350 0.002 0.000 0.191 104 E C 1.832 178.366 176.600 -0.111 0.000 0.988 104 E CA 1.024 57.366 56.400 -0.097 0.000 0.799 104 E CB -0.081 29.551 29.700 -0.114 0.000 0.755 104 E HN 0.399 nan 8.360 nan 0.000 0.447 105 A N 0.813 123.565 122.820 -0.114 0.000 1.908 105 A HA -0.217 4.104 4.320 0.002 0.000 0.218 105 A C 2.083 179.592 177.584 -0.125 0.000 1.181 105 A CA 1.663 53.632 52.037 -0.113 0.000 0.627 105 A CB -0.399 18.550 19.000 -0.085 0.000 0.818 105 A HN 0.236 nan 8.150 nan 0.000 0.445 106 M N -0.603 118.915 119.600 -0.137 0.000 2.319 106 M HA 0.038 4.519 4.480 0.002 0.000 0.265 106 M C 2.342 178.553 176.300 -0.148 0.000 1.068 106 M CA 1.184 56.374 55.300 -0.184 0.000 1.118 106 M CB -1.539 30.943 32.600 -0.196 0.000 1.395 106 M HN 0.482 nan 8.290 nan 0.000 0.435 107 A N -0.261 122.493 122.820 -0.109 0.000 1.968 107 A HA -0.125 4.196 4.320 0.002 0.000 0.217 107 A C 2.158 179.693 177.584 -0.082 0.000 1.169 107 A CA 1.018 53.003 52.037 -0.086 0.000 0.638 107 A CB -0.442 18.515 19.000 -0.072 0.000 0.812 107 A HN 0.545 nan 8.150 nan 0.000 0.446 108 Q N -1.625 118.121 119.800 -0.090 0.000 2.079 108 Q HA -0.147 4.194 4.340 0.002 0.000 0.200 108 Q C 2.091 178.055 176.000 -0.061 0.000 0.974 108 Q CA 1.641 57.399 55.803 -0.076 0.000 0.840 108 Q CB -0.231 28.455 28.738 -0.087 0.000 0.898 108 Q HN 0.677 nan 8.270 nan 0.000 0.430 109 M N 0.522 120.072 119.600 -0.082 0.000 2.175 109 M HA -0.196 4.285 4.480 0.002 0.000 0.264 109 M C 1.985 178.253 176.300 -0.053 0.000 1.063 109 M CA 1.629 56.887 55.300 -0.069 0.000 1.119 109 M CB -0.039 32.465 32.600 -0.161 0.000 1.377 109 M HN -0.026 nan 8.290 nan 0.000 0.415 110 Q N 0.670 120.422 119.800 -0.081 0.000 2.061 110 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 110 Q C 1.993 177.983 176.000 -0.018 0.000 0.984 110 Q CA 2.452 58.229 55.803 -0.043 0.000 0.846 110 Q CB -0.561 28.146 28.738 -0.052 0.000 0.902 110 Q HN 0.742 nan 8.270 nan 0.000 0.421 111 E N -0.257 119.926 120.200 -0.027 0.000 2.077 111 E HA -0.197 4.154 4.350 0.002 0.000 0.193 111 E C 1.998 178.596 176.600 -0.004 0.000 0.989 111 E CA 1.319 57.709 56.400 -0.018 0.000 0.800 111 E CB -0.284 29.399 29.700 -0.028 0.000 0.746 111 E HN 0.533 nan 8.360 nan 0.000 0.452 112 I N 1.042 121.612 120.570 0.001 0.000 2.127 112 I HA -0.332 3.839 4.170 0.002 0.000 0.241 112 I C 2.672 178.809 176.117 0.033 0.000 1.075 112 I CA 1.183 62.494 61.300 0.018 0.000 1.334 112 I CB -0.283 37.734 38.000 0.029 0.000 1.040 112 I HN 0.177 nan 8.210 nan 0.000 0.405 113 L N 0.082 121.332 121.223 0.045 0.000 2.046 113 L HA -0.237 4.104 4.340 0.002 0.000 0.208 113 L C 2.116 179.009 176.870 0.039 0.000 1.077 113 L CA 1.202 56.076 54.840 0.057 0.000 0.747 113 L CB -0.744 41.368 42.059 0.087 0.000 0.896 113 L HN 0.252 nan 8.230 nan 0.000 0.432 114 D N 0.211 120.627 120.400 0.026 0.000 2.178 114 D HA -0.141 4.500 4.640 0.002 0.000 0.201 114 D C 2.243 178.552 176.300 0.016 0.000 0.980 114 D CA 1.145 55.156 54.000 0.017 0.000 0.842 114 D CB -0.110 40.694 40.800 0.007 0.000 0.948 114 D HN 0.294 nan 8.370 nan 0.000 0.472 115 L N -0.661 120.572 121.223 0.016 0.000 2.552 115 L HA 0.093 4.434 4.340 0.002 0.000 0.227 115 L C 1.524 178.409 176.870 0.025 0.000 1.146 115 L CA 0.576 55.425 54.840 0.016 0.000 0.858 115 L CB -0.130 41.937 42.059 0.013 0.000 0.969 115 L HN 0.165 nan 8.230 nan 0.000 0.451 116 G N 0.495 109.313 108.800 0.030 0.000 2.141 116 G HA2 -0.268 3.693 3.960 0.002 0.000 0.242 116 G HA3 -0.268 3.693 3.960 0.002 0.000 0.242 116 G C 0.151 175.076 174.900 0.042 0.000 0.982 116 G CA -0.309 44.812 45.100 0.035 0.000 0.662 116 G HN 0.247 nan 8.290 nan 0.000 0.527 117 I N 0.443 121.039 120.570 0.044 0.000 2.428 117 I HA 0.420 4.591 4.170 0.002 0.000 0.289 117 I C 1.327 177.474 176.117 0.049 0.000 1.019 117 I CA -0.651 60.678 61.300 0.049 0.000 1.351 117 I CB 1.008 39.036 38.000 0.047 0.000 1.412 117 I HN -0.059 nan 8.210 nan 0.000 0.513 118 R N 6.192 126.719 120.500 0.044 0.000 2.565 118 R HA 0.475 4.816 4.340 0.002 0.000 0.347 118 R C -0.599 175.723 176.300 0.037 0.000 1.010 118 R CA -0.019 56.105 56.100 0.039 0.000 1.126 118 R CB 0.268 30.584 30.300 0.026 0.000 1.331 118 R HN 0.504 nan 8.270 nan 0.000 0.552 119 I N 0.197 120.793 120.570 0.042 0.000 2.647 119 I HA 0.335 4.506 4.170 0.002 0.000 0.295 119 I C -0.680 175.473 176.117 0.060 0.000 1.078 119 I CA -1.175 60.152 61.300 0.045 0.000 1.048 119 I CB 3.023 41.041 38.000 0.030 0.000 1.239 119 I HN -0.330 nan 8.210 nan 0.000 0.421 120 V N 4.852 124.811 119.914 0.075 0.000 2.815 120 V HA 0.625 4.746 4.120 0.002 0.000 0.314 120 V C -1.277 174.876 176.094 0.098 0.000 1.064 120 V CA -0.296 62.057 62.300 0.089 0.000 0.952 120 V CB 2.244 34.131 31.823 0.106 0.000 1.020 120 V HN 0.867 nan 8.190 nan 0.000 0.439 121 N N 3.877 122.639 118.700 0.105 0.000 2.238 121 N HA 0.706 5.447 4.740 0.002 0.000 0.302 121 N C -1.714 173.885 175.510 0.149 0.000 1.072 121 N CA -0.540 52.578 53.050 0.114 0.000 0.792 121 N CB 1.723 40.269 38.487 0.098 0.000 1.425 121 N HN 0.758 nan 8.380 nan 0.000 0.478 122 L N 1.881 123.193 121.223 0.149 0.000 2.436 122 L HA 0.467 4.808 4.340 0.002 0.000 0.268 122 L C -0.663 176.254 176.870 0.079 0.000 0.974 122 L CA -0.537 54.405 54.840 0.170 0.000 0.826 122 L CB 2.309 44.460 42.059 0.154 0.000 1.291 122 L HN 0.614 nan 8.230 nan 0.000 0.406 123 E N 3.463 123.691 120.200 0.047 0.000 3.898 123 E HA 0.170 4.521 4.350 0.002 0.000 0.219 123 E C -1.972 174.370 176.600 -0.431 0.000 1.207 123 E CA -1.366 54.994 56.400 -0.068 0.000 1.240 123 E CB 1.166 30.900 29.700 0.057 0.000 1.239 123 E HN 0.378 nan 8.360 nan 0.000 0.422 124 P HA -0.091 nan 4.420 nan 0.000 0.226 124 P C 1.371 178.207 177.300 -0.773 0.000 1.153 124 P CA 0.713 62.836 63.100 -1.629 0.000 0.777 124 P CB 0.286 31.273 31.700 -1.188 0.000 0.794 125 G N 0.623 109.203 108.800 -0.367 0.000 2.534 125 G HA2 -0.096 3.865 3.960 0.002 0.000 0.217 125 G HA3 -0.096 3.865 3.960 0.002 0.000 0.217 125 G C 1.278 176.000 174.900 -0.296 0.000 1.128 125 G CA 0.755 45.675 45.100 -0.299 0.000 0.784 125 G HN 0.376 nan 8.290 nan 0.000 0.542 126 V N -4.658 115.165 119.914 -0.151 0.000 3.483 126 V HA 0.388 4.508 4.120 0.002 0.000 0.301 126 V C 0.455 176.645 176.094 0.161 0.000 1.389 126 V CA -1.405 60.885 62.300 -0.016 0.000 1.101 126 V CB -0.737 31.105 31.823 0.032 0.000 0.971 126 V HN 0.127 nan 8.190 nan 0.000 0.434 127 W N 0.616 121.889 121.300 -0.045 0.000 2.112 127 W HA 0.612 5.273 4.660 0.001 0.000 0.349 127 W C 1.772 178.268 176.519 -0.039 0.000 1.289 127 W CA -0.386 56.941 57.345 -0.031 0.000 1.256 127 W CB 0.588 30.037 29.460 -0.018 0.000 1.148 127 W HN 0.201 nan 8.180 nan 0.000 0.590 128 A N 1.532 124.452 122.820 0.167 0.000 1.986 128 A HA -0.147 4.174 4.320 0.002 0.000 0.220 128 A C 0.985 178.619 177.584 0.084 0.000 1.171 128 A CA 1.571 53.654 52.037 0.076 0.000 0.640 128 A CB -0.683 18.327 19.000 0.016 0.000 0.811 128 A HN 0.434 nan 8.150 nan 0.000 0.451 129 T N 1.730 116.366 114.554 0.135 0.000 2.893 129 T HA 0.480 4.831 4.350 0.002 0.000 0.324 129 T C -2.843 171.961 174.700 0.172 0.000 1.082 129 T CA -1.052 61.124 62.100 0.127 0.000 0.983 129 T CB 1.438 70.373 68.868 0.111 0.000 1.005 129 T HN 0.035 nan 8.240 nan 0.000 0.475 130 P HA 0.277 nan 4.420 nan 0.000 0.268 130 P C -0.390 176.939 177.300 0.048 0.000 1.204 130 P CA -0.209 62.885 63.100 -0.009 0.000 0.768 130 P CB 0.401 31.977 31.700 -0.207 0.000 0.842 131 M N 0.599 120.189 119.600 -0.017 0.000 2.593 131 M HA 0.506 4.987 4.480 0.002 0.000 0.290 131 M C -0.756 175.445 176.300 -0.164 0.000 1.244 131 M CA -0.929 54.338 55.300 -0.055 0.000 0.857 131 M CB 1.860 34.460 32.600 -0.001 0.000 1.738 131 M HN 0.162 nan 8.290 nan 0.000 0.461 132 H N 1.458 120.470 119.070 -0.097 0.000 2.690 132 H HA 0.139 4.696 4.556 0.002 0.000 0.365 132 H C 1.368 176.644 175.328 -0.087 0.000 1.142 132 H CA 0.277 56.174 56.048 -0.251 0.000 1.417 132 H CB 1.722 31.119 29.762 -0.607 0.000 1.446 132 H HN 0.770 nan 8.280 nan 0.000 0.599 133 V N -0.084 119.886 119.914 0.095 0.000 2.720 133 V HA -0.195 3.926 4.120 0.002 0.000 0.256 133 V C 1.046 177.353 176.094 0.354 0.000 1.082 133 V CA 1.928 64.339 62.300 0.186 0.000 1.101 133 V CB -0.443 31.483 31.823 0.171 0.000 0.693 133 V HN 0.722 nan 8.190 nan 0.000 0.479 134 D N -0.543 120.063 120.400 0.342 0.000 2.395 134 D HA 0.065 4.706 4.640 0.002 0.000 0.226 134 D C 0.461 176.966 176.300 0.342 0.000 1.146 134 D CA -0.385 53.905 54.000 0.483 0.000 0.830 134 D CB -0.665 40.368 40.800 0.389 0.000 0.958 134 D HN 0.558 nan 8.370 nan 0.000 0.501 135 D N 1.795 122.343 120.400 0.247 0.000 2.455 135 D HA -0.074 4.567 4.640 0.002 0.000 0.241 135 D C 1.709 178.064 176.300 0.092 0.000 1.138 135 D CA -0.119 53.960 54.000 0.132 0.000 0.877 135 D CB 1.148 42.012 40.800 0.106 0.000 1.187 135 D HN 0.227 nan 8.370 nan 0.000 0.451 136 R N 3.903 124.374 120.500 -0.049 0.000 2.153 136 R HA -0.225 4.116 4.340 0.002 0.000 0.252 136 R C 1.730 178.061 176.300 0.050 0.000 1.158 136 R CA 1.177 57.201 56.100 -0.127 0.000 0.975 136 R CB -0.343 29.894 30.300 -0.105 0.000 0.871 136 R HN 0.414 nan 8.270 nan 0.000 0.450 137 R N 0.582 121.129 120.500 0.078 0.000 2.193 137 R HA 0.048 4.389 4.340 0.002 0.000 0.229 137 R C 2.033 178.391 176.300 0.097 0.000 1.110 137 R CA 1.061 57.217 56.100 0.094 0.000 0.988 137 R CB -0.134 30.227 30.300 0.102 0.000 0.871 137 R HN 0.322 nan 8.270 nan 0.000 0.458 138 L N -1.217 120.066 121.223 0.101 0.000 2.529 138 L HA 0.003 4.344 4.340 0.002 0.000 0.223 138 L C 1.360 178.073 176.870 -0.262 0.000 1.113 138 L CA 0.142 54.907 54.840 -0.124 0.000 0.861 138 L CB -0.115 41.807 42.059 -0.228 0.000 1.012 138 L HN 0.112 nan 8.230 nan 0.000 0.461 139 Y N 0.932 121.184 120.300 -0.081 0.000 2.165 139 Y HA -0.139 4.412 4.550 0.001 0.000 0.286 139 Y C -0.161 175.813 175.900 0.123 0.000 1.155 139 Y CA 1.103 59.306 58.100 0.171 0.000 1.164 139 Y CB -1.776 36.911 38.460 0.379 0.000 0.978 139 Y HN 0.176 nan 8.280 nan 0.000 0.513 140 P HA -0.173 nan 4.420 nan 0.000 0.218 140 P C 1.777 179.110 177.300 0.056 0.000 1.148 140 P CA 1.189 64.373 63.100 0.140 0.000 0.822 140 P CB -0.046 31.710 31.700 0.093 0.000 0.784 141 L N -1.929 119.239 121.223 -0.092 0.000 2.072 141 L HA -0.105 4.236 4.340 0.002 0.000 0.205 141 L C 2.054 178.866 176.870 -0.097 0.000 1.079 141 L CA 1.826 56.605 54.840 -0.102 0.000 0.752 141 L CB -1.440 40.501 42.059 -0.196 0.000 0.906 141 L HN -0.104 nan 8.230 nan 0.000 0.436 142 Y N 0.366 120.495 120.300 -0.286 0.000 2.193 142 Y HA -0.180 4.371 4.550 0.001 0.000 0.285 142 Y C 2.662 178.221 175.900 -0.568 0.000 1.166 142 Y CA 0.971 58.642 58.100 -0.715 0.000 1.181 142 Y CB -1.600 35.809 38.460 -1.752 0.000 0.976 142 Y HN 0.330 nan 8.280 nan 0.000 0.520 143 A N -0.692 122.087 122.820 -0.069 0.000 1.929 143 A HA -0.161 4.160 4.320 0.002 0.000 0.216 143 A C 2.147 179.836 177.584 0.176 0.000 1.176 143 A CA 1.139 53.338 52.037 0.270 0.000 0.628 143 A CB -1.256 17.995 19.000 0.419 0.000 0.816 143 A HN 0.442 nan 8.150 nan 0.000 0.444 144 F N 0.254 120.226 119.950 0.036 0.000 2.171 144 F HA -0.206 4.322 4.527 0.001 0.000 0.300 144 F C 2.301 178.114 175.800 0.021 0.000 1.090 144 F CA 1.698 59.716 58.000 0.030 0.000 1.293 144 F CB -0.438 38.570 39.000 0.013 0.000 1.013 144 F HN 0.288 nan 8.300 nan 0.000 0.486 145 C N 0.156 119.466 119.300 0.017 0.000 2.475 145 C HA -0.097 4.364 4.460 0.002 0.000 0.279 145 C C 2.714 177.648 174.990 -0.093 0.000 1.322 145 C CA 1.109 60.096 59.018 -0.051 0.000 1.734 145 C CB -1.019 26.759 27.740 0.063 0.000 2.005 145 C HN 0.621 nan 8.230 nan 0.000 0.495 146 E N 1.114 121.288 120.200 -0.042 0.000 2.077 146 E HA -0.232 4.119 4.350 0.002 0.000 0.193 146 E C 1.318 177.904 176.600 -0.022 0.000 0.989 146 E CA 1.511 57.918 56.400 0.010 0.000 0.800 146 E CB -0.118 29.672 29.700 0.150 0.000 0.746 146 E HN 0.506 nan 8.360 nan 0.000 0.452 147 D N 0.304 120.672 120.400 -0.054 0.000 2.178 147 D HA -0.090 4.551 4.640 0.002 0.000 0.202 147 D C 1.202 177.407 176.300 -0.158 0.000 0.974 147 D CA 0.702 54.654 54.000 -0.080 0.000 0.841 147 D CB -0.202 40.560 40.800 -0.064 0.000 0.953 147 D HN 0.199 nan 8.370 nan 0.000 0.478 148 N N -0.141 118.388 118.700 -0.285 0.000 2.336 148 N HA 0.068 4.809 4.740 0.002 0.000 0.189 148 N C 0.923 176.337 175.510 -0.160 0.000 1.113 148 N CA 0.543 53.419 53.050 -0.290 0.000 0.858 148 N CB 1.144 39.301 38.487 -0.549 0.000 0.970 148 N HN 0.126 nan 8.380 nan 0.000 0.471 149 G N 1.631 110.366 108.800 -0.108 0.000 2.221 149 G HA2 -0.280 3.681 3.960 0.002 0.000 0.265 149 G HA3 -0.280 3.681 3.960 0.002 0.000 0.265 149 G C -0.024 174.849 174.900 -0.046 0.000 1.041 149 G CA -0.073 44.993 45.100 -0.056 0.000 0.807 149 G HN 0.330 nan 8.290 nan 0.000 0.502 150 I N 1.768 122.305 120.570 -0.056 0.000 2.325 150 I HA 0.304 4.475 4.170 0.002 0.000 0.291 150 I C -1.799 174.318 176.117 -0.000 0.000 1.019 150 I CA -2.447 58.842 61.300 -0.019 0.000 1.302 150 I CB 1.500 39.501 38.000 0.001 0.000 1.401 150 I HN -0.106 nan 8.210 nan 0.000 0.485 151 P HA 0.170 nan 4.420 nan 0.000 0.275 151 P C -0.822 176.497 177.300 0.032 0.000 1.227 151 P CA -0.215 62.886 63.100 0.003 0.000 0.781 151 P CB 1.008 32.698 31.700 -0.018 0.000 0.906 152 V N 4.953 124.887 119.914 0.032 0.000 2.409 152 V HA 0.353 4.474 4.120 0.002 0.000 0.291 152 V C 0.380 176.515 176.094 0.067 0.000 1.020 152 V CA -0.552 61.786 62.300 0.063 0.000 0.848 152 V CB 1.293 33.156 31.823 0.067 0.000 0.990 152 V HN 0.385 nan 8.190 nan 0.000 0.430 153 I N 6.478 127.105 120.570 0.096 0.000 2.353 153 I HA 0.550 4.721 4.170 0.002 0.000 0.293 153 I C 0.065 176.239 176.117 0.096 0.000 0.992 153 I CA -0.235 61.128 61.300 0.105 0.000 1.268 153 I CB 1.310 39.393 38.000 0.139 0.000 1.387 153 I HN 0.634 nan 8.210 nan 0.000 0.478 154 M N 5.566 125.216 119.600 0.083 0.000 2.393 154 M HA 0.525 5.006 4.480 0.002 0.000 0.299 154 M C -0.940 175.406 176.300 0.077 0.000 1.103 154 M CA -0.735 54.614 55.300 0.083 0.000 0.910 154 M CB 2.336 34.988 32.600 0.086 0.000 1.659 154 M HN 0.501 nan 8.290 nan 0.000 0.445 155 M N 4.058 123.699 119.600 0.069 0.000 2.341 155 M HA 0.201 4.682 4.480 0.002 0.000 0.336 155 M C 0.138 176.524 176.300 0.143 0.000 1.489 155 M CA 0.439 55.792 55.300 0.088 0.000 1.278 155 M CB 0.510 33.161 32.600 0.086 0.000 1.657 155 M HN 1.010 nan 8.290 nan 0.000 0.455 156 T N 0.461 115.125 114.554 0.183 0.000 3.091 156 T HA 0.449 4.800 4.350 0.002 0.000 0.277 156 T C 0.393 175.267 174.700 0.291 0.000 0.996 156 T CA -0.153 62.078 62.100 0.219 0.000 0.897 156 T CB 0.279 69.256 68.868 0.182 0.000 1.109 156 T HN 0.630 nan 8.240 nan 0.000 0.534 157 G N -0.856 108.159 108.800 0.359 0.000 2.630 157 G HA2 0.663 4.624 3.960 0.002 0.000 0.296 157 G HA3 0.663 4.624 3.960 0.002 0.000 0.296 157 G C 0.395 175.526 174.900 0.385 0.000 1.285 157 G CA -0.181 45.164 45.100 0.409 0.000 0.958 157 G HN 0.904 nan 8.290 nan 0.000 0.479 158 G N 0.531 109.443 108.800 0.187 0.000 2.539 158 G HA2 -0.270 3.691 3.960 0.002 0.000 0.256 158 G HA3 -0.270 3.691 3.960 0.002 0.000 0.256 158 G C 0.118 175.155 174.900 0.228 0.000 1.233 158 G CA 0.094 45.205 45.100 0.018 0.000 0.936 158 G HN 0.964 nan 8.290 nan 0.000 0.571 159 N N 1.974 120.839 118.700 0.276 0.000 3.254 159 N HA 0.442 5.183 4.740 0.002 0.000 0.308 159 N C 1.387 177.011 175.510 0.190 0.000 1.281 159 N CA 0.917 54.104 53.050 0.229 0.000 1.212 159 N CB 0.406 39.036 38.487 0.237 0.000 1.478 159 N HN 0.925 nan 8.380 nan 0.000 0.548 160 A N -0.590 122.356 122.820 0.210 0.000 2.014 160 A HA 0.281 4.602 4.320 0.002 0.000 0.218 160 A C 1.196 178.806 177.584 0.044 0.000 1.163 160 A CA 1.226 53.369 52.037 0.176 0.000 0.652 160 A CB 0.095 19.236 19.000 0.235 0.000 0.808 160 A HN 0.467 nan 8.150 nan 0.000 0.449 161 G N -2.435 106.350 108.800 -0.025 0.000 2.782 161 G HA2 0.463 4.424 3.960 0.002 0.000 0.304 161 G HA3 0.463 4.424 3.960 0.002 0.000 0.304 161 G C -2.440 172.282 174.900 -0.296 0.000 1.315 161 G CA 0.022 44.870 45.100 -0.419 0.000 0.791 161 G HN -0.120 nan 8.290 nan 0.000 0.519 162 P HA 0.113 nan 4.420 nan 0.000 0.226 162 P C -0.213 177.092 177.300 0.009 0.000 1.153 162 P CA 1.415 64.417 63.100 -0.163 0.000 0.777 162 P CB 0.032 31.630 31.700 -0.170 0.000 0.794 163 D N -2.850 117.626 120.400 0.128 0.000 2.759 163 D HA 0.116 4.757 4.640 0.002 0.000 0.321 163 D C 0.384 176.882 176.300 0.329 0.000 1.267 163 D CA -0.855 53.276 54.000 0.220 0.000 0.933 163 D CB -0.151 40.779 40.800 0.218 0.000 1.431 163 D HN -0.199 nan 8.370 nan 0.000 0.504 164 I N 0.236 120.970 120.570 0.272 0.000 3.111 164 I HA -0.121 4.050 4.170 0.002 0.000 0.272 164 I C 1.524 177.884 176.117 0.406 0.000 1.268 164 I CA 1.321 62.809 61.300 0.314 0.000 1.467 164 I CB -0.175 37.953 38.000 0.213 0.000 1.087 164 I HN 0.648 nan 8.210 nan 0.000 0.467 165 T N -2.000 112.760 114.554 0.343 0.000 2.929 165 T HA -0.237 4.114 4.350 0.002 0.000 0.271 165 T C 1.456 176.274 174.700 0.197 0.000 1.085 165 T CA 1.157 63.393 62.100 0.228 0.000 1.125 165 T CB -0.725 68.219 68.868 0.127 0.000 0.874 165 T HN 0.442 nan 8.240 nan 0.000 0.494 166 Y N 2.409 122.879 120.300 0.283 0.000 2.578 166 Y HA 0.123 4.674 4.550 0.002 0.000 0.297 166 Y C 2.533 178.558 175.900 0.207 0.000 1.176 166 Y CA 0.852 59.084 58.100 0.219 0.000 1.315 166 Y CB -0.079 38.428 38.460 0.078 0.000 1.031 166 Y HN 0.495 nan 8.280 nan 0.000 0.524 167 T N -4.073 110.700 114.554 0.365 0.000 3.040 167 T HA 0.069 4.420 4.350 0.002 0.000 0.266 167 T C 0.397 175.117 174.700 0.033 0.000 1.005 167 T CA -0.490 61.808 62.100 0.330 0.000 0.906 167 T CB -0.284 68.865 68.868 0.468 0.000 1.082 167 T HN 0.042 nan 8.240 nan 0.000 0.531 168 N N 3.713 122.344 118.700 -0.116 0.000 2.411 168 N HA 0.048 4.789 4.740 0.002 0.000 0.265 168 N C -1.389 173.802 175.510 -0.531 0.000 1.266 168 N CA -1.133 51.460 53.050 -0.762 0.000 0.889 168 N CB 1.561 39.720 38.487 -0.547 0.000 1.069 168 N HN 0.132 nan 8.380 nan 0.000 0.476 169 P HA -0.141 nan 4.420 nan 0.000 0.228 169 P C 0.766 177.917 177.300 -0.249 0.000 1.151 169 P CA 0.997 63.923 63.100 -0.289 0.000 0.770 169 P CB 0.100 31.677 31.700 -0.205 0.000 0.786 170 E N -0.447 119.515 120.200 -0.396 0.000 2.209 170 E HA -0.238 4.113 4.350 0.002 0.000 0.196 170 E C 1.611 178.022 176.600 -0.314 0.000 0.993 170 E CA 1.003 57.184 56.400 -0.365 0.000 0.819 170 E CB -0.923 28.501 29.700 -0.460 0.000 0.745 170 E HN 0.384 nan 8.360 nan 0.000 0.477 171 H N 0.691 119.677 119.070 -0.139 0.000 2.333 171 H HA 0.046 4.603 4.556 0.002 0.000 0.302 171 H C 2.303 177.633 175.328 0.004 0.000 1.075 171 H CA 1.291 57.297 56.048 -0.070 0.000 1.348 171 H CB -0.109 29.607 29.762 -0.077 0.000 1.393 171 H HN 0.231 nan 8.280 nan 0.000 0.509 172 I N 1.065 121.698 120.570 0.105 0.000 2.546 172 I HA -0.201 3.970 4.170 0.002 0.000 0.255 172 I C 1.961 178.100 176.117 0.037 0.000 1.163 172 I CA 1.071 62.415 61.300 0.074 0.000 1.457 172 I CB 0.011 38.054 38.000 0.072 0.000 1.092 172 I HN 0.059 nan 8.210 nan 0.000 0.434 173 D N 0.762 121.167 120.400 0.010 0.000 2.149 173 D HA -0.171 4.470 4.640 0.002 0.000 0.201 173 D C 2.310 178.621 176.300 0.019 0.000 0.972 173 D CA 1.229 55.228 54.000 -0.001 0.000 0.835 173 D CB 0.098 40.885 40.800 -0.021 0.000 0.966 173 D HN 0.197 nan 8.370 nan 0.000 0.476 174 R N -0.188 120.335 120.500 0.039 0.000 2.081 174 R HA -0.089 4.251 4.340 0.002 0.000 0.235 174 R C 2.383 178.782 176.300 0.166 0.000 1.131 174 R CA 1.132 57.292 56.100 0.100 0.000 0.960 174 R CB -0.466 29.912 30.300 0.130 0.000 0.856 174 R HN 0.156 nan 8.270 nan 0.000 0.436 175 V N 1.804 121.813 119.914 0.158 0.000 2.255 175 V HA -0.265 3.856 4.120 0.002 0.000 0.247 175 V C 2.385 178.515 176.094 0.061 0.000 1.051 175 V CA 1.851 64.205 62.300 0.090 0.000 1.018 175 V CB -0.507 31.242 31.823 -0.123 0.000 0.641 175 V HN 0.271 nan 8.190 nan 0.000 0.445 176 L N 0.410 121.641 121.223 0.014 0.000 2.046 176 L HA -0.091 4.250 4.340 0.002 0.000 0.208 176 L C 2.669 179.545 176.870 0.010 0.000 1.077 176 L CA 1.790 56.634 54.840 0.007 0.000 0.747 176 L CB -1.230 40.827 42.059 -0.005 0.000 0.896 176 L HN 0.480 nan 8.230 nan 0.000 0.432 177 G N -0.584 108.220 108.800 0.007 0.000 2.422 177 G HA2 -0.221 3.739 3.960 0.002 0.000 0.218 177 G HA3 -0.221 3.739 3.960 0.002 0.000 0.218 177 G C 1.128 176.000 174.900 -0.047 0.000 1.146 177 G CA 0.801 45.894 45.100 -0.012 0.000 0.769 177 G HN 0.306 nan 8.290 nan 0.000 0.547 178 D N -0.476 119.887 120.400 -0.063 0.000 2.348 178 D HA 0.090 4.731 4.640 0.002 0.000 0.211 178 D C -0.143 175.753 176.300 -0.674 0.000 0.998 178 D CA 0.306 54.141 54.000 -0.275 0.000 0.873 178 D CB 0.151 40.853 40.800 -0.164 0.000 0.925 178 D HN 0.322 nan 8.370 nan 0.000 0.524 179 F N 0.276 120.169 119.950 -0.094 0.000 2.622 179 F HA 0.262 4.790 4.527 0.002 0.000 0.338 179 F C -1.768 173.986 175.800 -0.077 0.000 1.334 179 F CA -1.798 56.141 58.000 -0.101 0.000 1.179 179 F CB 1.828 40.720 39.000 -0.181 0.000 1.471 179 F HN -0.215 nan 8.300 nan 0.000 0.576 180 P HA -0.090 nan 4.420 nan 0.000 0.226 180 P C 0.483 177.799 177.300 0.027 0.000 1.153 180 P CA 1.296 64.404 63.100 0.013 0.000 0.777 180 P CB 0.416 32.107 31.700 -0.015 0.000 0.794 181 D N -0.737 119.692 120.400 0.048 0.000 2.368 181 D HA 0.096 4.737 4.640 0.002 0.000 0.218 181 D C 0.412 176.743 176.300 0.052 0.000 1.112 181 D CA -0.140 53.887 54.000 0.044 0.000 0.834 181 D CB 0.225 41.049 40.800 0.039 0.000 0.953 181 D HN 0.157 nan 8.370 nan 0.000 0.505 182 L N 1.413 122.674 121.223 0.063 0.000 2.276 182 L HA 0.239 4.580 4.340 0.002 0.000 0.286 182 L C -0.099 176.787 176.870 0.026 0.000 1.061 182 L CA -0.038 54.820 54.840 0.030 0.000 0.807 182 L CB 1.324 43.377 42.059 -0.010 0.000 1.177 182 L HN -0.274 nan 8.230 nan 0.000 0.429 183 T N 4.931 119.502 114.554 0.029 0.000 2.737 183 T HA 0.414 4.765 4.350 0.002 0.000 0.296 183 T C -0.237 174.480 174.700 0.028 0.000 0.922 183 T CA -0.228 61.908 62.100 0.059 0.000 1.079 183 T CB 0.410 69.296 68.868 0.029 0.000 0.892 183 T HN 0.379 nan 8.240 nan 0.000 0.514 184 V N 4.622 124.577 119.914 0.069 0.000 2.540 184 V HA 0.388 4.509 4.120 0.002 0.000 0.302 184 V C -0.102 176.047 176.094 0.091 0.000 1.035 184 V CA -0.844 61.481 62.300 0.042 0.000 0.873 184 V CB 2.079 33.905 31.823 0.006 0.000 0.992 184 V HN 0.660 nan 8.190 nan 0.000 0.428 185 V N 3.680 123.623 119.914 0.048 0.000 2.350 185 V HA 0.316 4.437 4.120 0.002 0.000 0.276 185 V C 0.565 176.704 176.094 0.074 0.000 1.028 185 V CA -0.241 62.085 62.300 0.043 0.000 0.860 185 V CB 1.692 33.502 31.823 -0.021 0.000 0.990 185 V HN 0.893 nan 8.190 nan 0.000 0.453 186 S N 4.690 120.451 115.700 0.101 0.000 2.414 186 S HA 0.240 4.711 4.470 0.002 0.000 0.290 186 S C 0.525 175.188 174.600 0.105 0.000 1.160 186 S CA -0.661 57.610 58.200 0.119 0.000 1.069 186 S CB -0.030 63.269 63.200 0.165 0.000 1.012 186 S HN 0.939 nan 8.310 nan 0.000 0.510 187 S N 4.999 120.737 115.700 0.063 0.000 2.545 187 S HA 0.375 4.846 4.470 0.002 0.000 0.275 187 S C 0.144 174.725 174.600 -0.030 0.000 1.299 187 S CA -0.526 57.652 58.200 -0.037 0.000 1.048 187 S CB 0.251 63.377 63.200 -0.124 0.000 0.938 187 S HN 0.897 nan 8.310 nan 0.000 0.496 188 H N 0.668 119.861 119.070 0.205 0.000 3.211 188 H HA -0.171 4.386 4.556 0.002 0.000 0.240 188 H C 1.302 176.831 175.328 0.335 0.000 1.148 188 H CA 0.748 56.991 56.048 0.324 0.000 1.160 188 H CB -1.955 28.062 29.762 0.425 0.000 1.232 188 H HN 1.599 nan 8.280 nan 0.000 0.321 189 G N 1.101 110.100 108.800 0.330 0.000 2.402 189 G HA2 -0.444 3.517 3.960 0.002 0.000 0.300 189 G HA3 -0.444 3.517 3.960 0.002 0.000 0.300 189 G C 0.618 175.828 174.900 0.516 0.000 0.987 189 G CA 1.897 47.212 45.100 0.358 0.000 0.881 189 G HN 0.922 nan 8.290 nan 0.000 0.512 190 N N -3.477 115.488 118.700 0.442 0.000 2.741 190 N HA -0.215 4.526 4.740 0.002 0.000 0.251 190 N C 0.432 176.236 175.510 0.491 0.000 1.112 190 N CA 1.207 54.508 53.050 0.419 0.000 0.750 190 N CB -1.098 37.583 38.487 0.323 0.000 1.119 190 N HN 0.891 nan 8.380 nan 0.000 0.561 191 W N 1.308 122.805 121.300 0.328 0.000 2.193 191 W HA 0.214 4.874 4.660 0.002 0.000 0.338 191 W C -1.614 174.949 176.519 0.072 0.000 1.310 191 W CA -1.252 56.225 57.345 0.220 0.000 1.243 191 W CB 0.659 30.213 29.460 0.157 0.000 1.165 191 W HN 0.045 nan 8.180 nan 0.000 0.566 192 P HA -0.044 nan 4.420 nan 0.000 0.249 192 P C -0.432 176.488 177.300 -0.633 0.000 1.229 192 P CA 0.794 63.004 63.100 -1.484 0.000 0.788 192 P CB -0.049 30.755 31.700 -1.493 0.000 1.072 193 W N 0.619 121.771 121.300 -0.246 0.000 1.496 193 W HA 0.175 4.836 4.660 0.002 0.000 0.422 193 W C 1.277 177.746 176.519 -0.082 0.000 0.638 193 W CA -0.367 56.899 57.345 -0.133 0.000 2.105 193 W CB -0.749 28.674 29.460 -0.062 0.000 1.639 193 W HN -0.258 nan 8.180 nan 0.000 0.304 194 V N 0.668 120.584 119.914 0.003 0.000 2.407 194 V HA -0.259 3.862 4.120 0.002 0.000 0.245 194 V C 2.301 178.339 176.094 -0.093 0.000 1.041 194 V CA 1.707 63.931 62.300 -0.127 0.000 1.040 194 V CB -0.496 31.143 31.823 -0.306 0.000 0.671 194 V HN 0.375 nan 8.190 nan 0.000 0.455 195 Q N -0.048 119.728 119.800 -0.040 0.000 2.112 195 Q HA -0.304 4.037 4.340 0.002 0.000 0.206 195 Q C 2.254 178.288 176.000 0.056 0.000 0.987 195 Q CA 2.127 57.927 55.803 -0.005 0.000 0.858 195 Q CB -0.165 28.572 28.738 -0.001 0.000 0.905 195 Q HN 0.647 nan 8.270 nan 0.000 0.420 196 E N 0.348 120.609 120.200 0.103 0.000 2.076 196 E HA -0.105 4.246 4.350 0.002 0.000 0.190 196 E C 1.653 178.355 176.600 0.170 0.000 0.979 196 E CA 0.443 56.926 56.400 0.138 0.000 0.807 196 E CB -0.068 29.716 29.700 0.140 0.000 0.761 196 E HN 0.182 nan 8.360 nan 0.000 0.454 197 I N 0.506 121.168 120.570 0.153 0.000 2.493 197 I HA -0.174 3.997 4.170 0.002 0.000 0.254 197 I C 1.405 177.633 176.117 0.185 0.000 1.160 197 I CA 0.751 62.153 61.300 0.169 0.000 1.445 197 I CB 0.026 38.161 38.000 0.225 0.000 1.086 197 I HN 0.080 nan 8.210 nan 0.000 0.433 198 I N 0.070 120.740 120.570 0.166 0.000 2.202 198 I HA -0.299 3.872 4.170 0.002 0.000 0.242 198 I C 2.550 178.855 176.117 0.314 0.000 1.091 198 I CA 1.713 63.164 61.300 0.251 0.000 1.368 198 I CB -1.868 36.237 38.000 0.176 0.000 1.058 198 I HN 0.382 nan 8.210 nan 0.000 0.410 199 H N 1.394 120.540 119.070 0.126 0.000 2.319 199 H HA -0.157 4.400 4.556 0.002 0.000 0.297 199 H C 2.090 177.499 175.328 0.135 0.000 1.097 199 H CA 2.495 58.593 56.048 0.083 0.000 1.285 199 H CB -0.370 29.397 29.762 0.008 0.000 1.368 199 H HN 0.054 nan 8.280 nan 0.000 0.495 200 V N 1.010 120.843 119.914 -0.135 0.000 2.261 200 V HA -0.283 3.838 4.120 0.002 0.000 0.246 200 V C 2.878 178.929 176.094 -0.071 0.000 1.047 200 V CA 1.912 64.100 62.300 -0.188 0.000 1.015 200 V CB -1.533 30.280 31.823 -0.017 0.000 0.642 200 V HN 0.742 nan 8.190 nan 0.000 0.446 201 A N -0.530 122.339 122.820 0.082 0.000 1.917 201 A HA -0.285 4.036 4.320 0.002 0.000 0.219 201 A C 2.133 179.798 177.584 0.135 0.000 1.182 201 A CA 2.251 54.380 52.037 0.154 0.000 0.633 201 A CB -0.814 18.354 19.000 0.280 0.000 0.819 201 A HN 0.527 nan 8.150 nan 0.000 0.448 202 F N 0.116 120.028 119.950 -0.064 0.000 2.126 202 F HA -0.164 4.364 4.527 0.002 0.000 0.299 202 F C 2.437 178.043 175.800 -0.322 0.000 1.096 202 F CA 2.178 59.896 58.000 -0.469 0.000 1.255 202 F CB -0.106 38.539 39.000 -0.592 0.000 0.997 202 F HN 0.197 nan 8.300 nan 0.000 0.479 203 R N -0.101 120.308 120.500 -0.151 0.000 2.127 203 R HA 0.035 4.376 4.340 0.002 0.000 0.217 203 R C 0.001 176.206 176.300 -0.158 0.000 1.074 203 R CA 0.472 56.471 56.100 -0.169 0.000 0.991 203 R CB 0.146 30.312 30.300 -0.223 0.000 0.895 203 R HN -0.019 nan 8.270 nan 0.000 0.450 204 R N 1.239 121.662 120.500 -0.129 0.000 2.287 204 R HA 0.211 4.552 4.340 0.002 0.000 0.316 204 R C -2.136 174.120 176.300 -0.073 0.000 1.050 204 R CA -2.131 53.919 56.100 -0.082 0.000 0.983 204 R CB 1.417 31.686 30.300 -0.050 0.000 1.140 204 R HN 0.210 nan 8.270 nan 0.000 0.528 205 P HA -0.035 nan 4.420 nan 0.000 0.242 205 P C -0.085 177.175 177.300 -0.067 0.000 1.197 205 P CA 0.558 63.601 63.100 -0.095 0.000 0.765 205 P CB 0.513 32.151 31.700 -0.103 0.000 0.936 206 N N -0.246 118.443 118.700 -0.018 0.000 2.234 206 N HA 0.096 4.837 4.740 0.002 0.000 0.227 206 N C 0.117 175.699 175.510 0.120 0.000 1.151 206 N CA -0.277 52.804 53.050 0.052 0.000 0.865 206 N CB 0.440 38.971 38.487 0.073 0.000 1.066 206 N HN 0.177 nan 8.380 nan 0.000 0.515 207 L N 1.256 122.509 121.223 0.049 0.000 2.290 207 L HA 0.307 4.648 4.340 0.002 0.000 0.284 207 L C -0.930 175.971 176.870 0.051 0.000 1.078 207 L CA -0.414 54.484 54.840 0.096 0.000 0.815 207 L CB -0.002 42.095 42.059 0.064 0.000 1.162 207 L HN -0.012 nan 8.230 nan 0.000 0.435 208 Y N 4.941 125.241 120.300 0.000 0.000 2.420 208 Y HA 0.584 5.135 4.550 0.001 0.000 0.334 208 Y C -0.279 175.619 175.900 -0.003 0.000 1.094 208 Y CA -0.862 57.224 58.100 -0.023 0.000 1.126 208 Y CB 1.581 39.978 38.460 -0.104 0.000 1.217 208 Y HN 0.397 nan 8.280 nan 0.000 0.462 209 L N 2.022 123.333 121.223 0.146 0.000 2.329 209 L HA 0.504 4.845 4.340 0.002 0.000 0.279 209 L C -0.162 176.729 176.870 0.036 0.000 1.014 209 L CA -0.642 54.276 54.840 0.130 0.000 0.814 209 L CB 1.829 44.021 42.059 0.222 0.000 1.257 209 L HN 0.519 nan 8.230 nan 0.000 0.424 210 S N 3.511 119.219 115.700 0.013 0.000 2.259 210 S HA 0.380 4.851 4.470 0.002 0.000 0.181 210 S C -1.780 172.816 174.600 -0.006 0.000 1.589 210 S CA -1.215 56.961 58.200 -0.040 0.000 1.234 210 S CB 0.715 63.869 63.200 -0.077 0.000 1.119 210 S HN 0.419 nan 8.310 nan 0.000 0.458 211 P HA 0.005 nan 4.420 nan 0.000 0.225 211 P C 0.624 177.990 177.300 0.111 0.000 1.156 211 P CA 1.320 64.375 63.100 -0.075 0.000 0.787 211 P CB -0.383 30.901 31.700 -0.694 0.000 0.802 212 D N 1.046 121.471 120.400 0.041 0.000 3.771 212 D HA -0.349 4.292 4.640 0.002 0.000 0.145 212 D C 1.405 177.704 176.300 -0.002 0.000 0.892 212 D CA 2.081 56.052 54.000 -0.048 0.000 1.080 212 D CB -2.050 38.697 40.800 -0.089 0.000 0.498 212 D HN 0.217 nan 8.370 nan 0.000 0.499 213 M N -2.102 117.392 119.600 -0.176 0.000 2.279 213 M HA -0.021 4.460 4.480 0.002 0.000 0.264 213 M C 1.749 177.960 176.300 -0.149 0.000 1.062 213 M CA 1.519 56.685 55.300 -0.224 0.000 1.099 213 M CB -0.617 31.717 32.600 -0.443 0.000 1.394 213 M HN 0.397 nan 8.290 nan 0.000 0.426 214 Y N 0.686 120.941 120.300 -0.074 0.000 2.578 214 Y HA 0.084 4.635 4.550 0.002 0.000 0.297 214 Y C 1.936 177.762 175.900 -0.124 0.000 1.176 214 Y CA 0.191 58.058 58.100 -0.389 0.000 1.315 214 Y CB -0.446 37.547 38.460 -0.778 0.000 1.031 214 Y HN 0.225 nan 8.280 nan 0.000 0.524 215 L N -1.012 120.392 121.223 0.302 0.000 2.291 215 L HA -0.117 4.224 4.340 0.002 0.000 0.214 215 L C 0.214 177.464 176.870 0.634 0.000 1.120 215 L CA 0.926 56.098 54.840 0.554 0.000 0.799 215 L CB -0.714 41.758 42.059 0.688 0.000 0.925 215 L HN 0.218 nan 8.230 nan 0.000 0.446 216 Y N 0.985 121.406 120.300 0.201 0.000 2.452 216 Y HA 0.220 4.771 4.550 0.002 0.000 0.348 216 Y C 1.048 176.830 175.900 -0.196 0.000 0.985 216 Y CA -0.853 57.123 58.100 -0.205 0.000 1.214 216 Y CB -0.299 37.956 38.460 -0.341 0.000 1.136 216 Y HN 0.306 nan 8.280 nan 0.000 0.523 217 N N 3.396 121.667 118.700 -0.714 0.000 2.721 217 N HA -0.241 4.500 4.740 0.002 0.000 0.249 217 N C -1.793 173.599 175.510 -0.197 0.000 1.072 217 N CA 1.285 53.990 53.050 -0.575 0.000 0.710 217 N CB -1.150 36.790 38.487 -0.911 0.000 0.993 217 N HN 0.718 nan 8.380 nan 0.000 0.547 218 L N -1.081 120.154 121.223 0.019 0.000 2.303 218 L HA 0.677 5.018 4.340 0.002 0.000 0.256 218 L C -1.841 175.240 176.870 0.351 0.000 1.034 218 L CA -2.137 52.822 54.840 0.198 0.000 0.832 218 L CB 1.429 43.610 42.059 0.204 0.000 1.403 218 L HN -0.135 nan 8.230 nan 0.000 0.419 219 P HA 0.140 nan 4.420 nan 0.000 0.267 219 P C 0.518 178.081 177.300 0.438 0.000 1.200 219 P CA 0.918 64.210 63.100 0.320 0.000 0.772 219 P CB 0.603 32.409 31.700 0.177 0.000 0.855 220 G N 1.045 109.994 108.800 0.249 0.000 2.241 220 G HA2 -0.357 3.604 3.960 0.002 0.000 0.244 220 G HA3 -0.357 3.604 3.960 0.002 0.000 0.244 220 G C 1.179 176.229 174.900 0.251 0.000 0.998 220 G CA 0.743 45.940 45.100 0.161 0.000 0.621 220 G HN 0.680 nan 8.290 nan 0.000 0.519 221 H N 1.138 120.411 119.070 0.338 0.000 2.289 221 H HA 0.065 4.622 4.556 0.002 0.000 0.294 221 H C 2.801 178.284 175.328 0.258 0.000 1.095 221 H CA 3.558 59.828 56.048 0.371 0.000 1.256 221 H CB -0.363 29.568 29.762 0.282 0.000 1.359 221 H HN 0.742 nan 8.280 nan 0.000 0.487 222 A N 0.195 123.094 122.820 0.131 0.000 1.969 222 A HA -0.148 4.173 4.320 0.002 0.000 0.218 222 A C 2.057 179.634 177.584 -0.011 0.000 1.169 222 A CA 1.668 53.732 52.037 0.044 0.000 0.635 222 A CB -0.274 18.781 19.000 0.092 0.000 0.810 222 A HN 0.581 nan 8.150 nan 0.000 0.445 223 D N -0.755 119.631 120.400 -0.024 0.000 2.117 223 D HA -0.096 4.545 4.640 0.002 0.000 0.198 223 D C 1.545 177.809 176.300 -0.059 0.000 0.982 223 D CA 1.003 54.958 54.000 -0.076 0.000 0.828 223 D CB -0.404 40.297 40.800 -0.164 0.000 0.967 223 D HN 0.431 nan 8.370 nan 0.000 0.464 224 F N 0.939 120.889 119.950 -0.001 0.000 2.134 224 F HA -0.129 4.399 4.527 0.001 0.000 0.299 224 F C 2.342 178.088 175.800 -0.091 0.000 1.097 224 F CA 0.515 58.509 58.000 -0.010 0.000 1.264 224 F CB -0.297 38.728 39.000 0.043 0.000 1.001 224 F HN -0.057 nan 8.300 nan 0.000 0.479 225 I N -0.223 120.355 120.570 0.013 0.000 2.233 225 I HA -0.241 3.930 4.170 0.002 0.000 0.243 225 I C 2.405 178.490 176.117 -0.053 0.000 1.093 225 I CA 1.106 62.356 61.300 -0.083 0.000 1.380 225 I CB -1.532 36.347 38.000 -0.201 0.000 1.067 225 I HN 0.248 nan 8.210 nan 0.000 0.413 226 Q N 1.119 120.896 119.800 -0.038 0.000 2.062 226 Q HA -0.275 4.066 4.340 0.002 0.000 0.209 226 Q C 2.277 178.245 176.000 -0.054 0.000 0.996 226 Q CA 2.893 58.680 55.803 -0.027 0.000 0.859 226 Q CB -0.067 28.667 28.738 -0.006 0.000 0.920 226 Q HN 0.477 nan 8.270 nan 0.000 0.415 227 A N 0.636 123.406 122.820 -0.083 0.000 1.908 227 A HA -0.152 4.169 4.320 0.002 0.000 0.218 227 A C 2.298 179.699 177.584 -0.305 0.000 1.181 227 A CA 1.908 53.779 52.037 -0.278 0.000 0.627 227 A CB -1.050 17.791 19.000 -0.265 0.000 0.818 227 A HN 0.611 nan 8.150 nan 0.000 0.445 228 A N -0.013 122.728 122.820 -0.132 0.000 1.978 228 A HA -0.179 4.142 4.320 0.002 0.000 0.220 228 A C 1.711 179.244 177.584 -0.086 0.000 1.170 228 A CA 1.662 53.644 52.037 -0.091 0.000 0.636 228 A CB -0.516 18.472 19.000 -0.020 0.000 0.810 228 A HN 0.555 nan 8.150 nan 0.000 0.448 229 N N -0.548 118.106 118.700 -0.077 0.000 2.398 229 N HA 0.002 4.743 4.740 0.002 0.000 0.188 229 N C 1.064 176.554 175.510 -0.033 0.000 1.122 229 N CA 0.975 53.997 53.050 -0.046 0.000 0.866 229 N CB 0.222 38.690 38.487 -0.032 0.000 0.970 229 N HN 0.719 nan 8.380 nan 0.000 0.462 230 S N -0.089 115.569 115.700 -0.070 0.000 4.149 230 S HA 0.157 4.628 4.470 0.002 0.000 0.195 230 S C 1.333 175.917 174.600 -0.026 0.000 1.092 230 S CA -0.439 57.762 58.200 0.002 0.000 1.650 230 S CB -0.710 62.556 63.200 0.110 0.000 1.076 230 S HN 0.060 nan 8.310 nan 0.000 0.805 231 F N 1.083 121.073 119.950 0.066 0.000 2.234 231 F HA 0.384 4.912 4.527 0.002 0.000 0.299 231 F C 1.679 177.475 175.800 -0.006 0.000 1.087 231 F CA 0.378 58.393 58.000 0.025 0.000 1.340 231 F CB -0.552 38.469 39.000 0.035 0.000 1.031 231 F HN 0.295 nan 8.300 nan 0.000 0.500 232 L N 0.919 121.753 121.223 -0.649 0.000 2.612 232 L HA 0.400 4.741 4.340 0.002 0.000 0.230 232 L C 2.225 178.985 176.870 -0.184 0.000 1.140 232 L CA 0.439 55.054 54.840 -0.375 0.000 0.896 232 L CB -1.131 40.645 42.059 -0.472 0.000 1.065 232 L HN 0.276 nan 8.230 nan 0.000 0.447 233 A N -1.005 121.733 122.820 -0.137 0.000 2.024 233 A HA -0.180 4.141 4.320 0.002 0.000 0.220 233 A C 1.730 179.284 177.584 -0.050 0.000 1.164 233 A CA 1.862 53.858 52.037 -0.068 0.000 0.643 233 A CB -0.309 18.665 19.000 -0.043 0.000 0.806 233 A HN 0.445 nan 8.150 nan 0.000 0.451 234 D N -1.321 119.037 120.400 -0.070 0.000 2.339 234 D HA 0.086 4.727 4.640 0.002 0.000 0.217 234 D C 1.022 177.229 176.300 -0.155 0.000 1.050 234 D CA 0.359 54.317 54.000 -0.070 0.000 0.856 234 D CB 0.108 40.868 40.800 -0.067 0.000 0.922 234 D HN 0.444 nan 8.370 nan 0.000 0.518 235 R N -0.259 120.112 120.500 -0.214 0.000 2.616 235 R HA 0.313 4.654 4.340 0.002 0.000 0.427 235 R C -0.042 176.197 176.300 -0.101 0.000 1.030 235 R CA -0.193 55.651 56.100 -0.425 0.000 1.133 235 R CB 0.937 30.856 30.300 -0.636 0.000 1.444 235 R HN 0.032 nan 8.270 nan 0.000 0.578 236 M N 1.388 120.990 119.600 0.003 0.000 2.383 236 M HA 0.473 4.954 4.480 0.002 0.000 0.325 236 M C -1.703 174.639 176.300 0.069 0.000 1.092 236 M CA -0.615 54.715 55.300 0.050 0.000 0.961 236 M CB 1.484 34.118 32.600 0.057 0.000 1.672 236 M HN -0.056 nan 8.290 nan 0.000 0.438 237 L N 5.025 126.262 121.223 0.023 0.000 2.376 237 L HA 0.492 4.833 4.340 0.002 0.000 0.275 237 L C -0.842 176.052 176.870 0.040 0.000 0.987 237 L CA -0.674 54.153 54.840 -0.021 0.000 0.828 237 L CB 1.532 43.390 42.059 -0.335 0.000 1.249 237 L HN 0.673 nan 8.230 nan 0.000 0.409 238 F N 2.543 122.474 119.950 -0.031 0.000 2.608 238 F HA 0.472 5.000 4.527 0.002 0.000 0.380 238 F C 0.700 176.491 175.800 -0.016 0.000 1.083 238 F CA 0.598 58.517 58.000 -0.134 0.000 1.266 238 F CB 0.473 39.287 39.000 -0.310 0.000 1.076 238 F HN 0.468 nan 8.300 nan 0.000 0.574 239 G N 3.031 111.193 108.800 -1.064 0.000 2.632 239 G HA2 0.374 4.335 3.960 0.002 0.000 0.292 239 G HA3 0.374 4.335 3.960 0.002 0.000 0.292 239 G C -0.172 174.095 174.900 -1.054 0.000 1.465 239 G CA -0.210 44.321 45.100 -0.949 0.000 0.824 239 G HN 0.798 nan 8.290 nan 0.000 0.509 240 T N -2.273 111.774 114.554 -0.844 0.000 3.037 240 T HA 0.416 4.767 4.350 0.002 0.000 0.252 240 T C 1.885 176.215 174.700 -0.617 0.000 1.073 240 T CA 1.426 62.955 62.100 -0.951 0.000 1.091 240 T CB 0.190 68.726 68.868 -0.553 0.000 0.935 240 T HN 2.510 nan 8.240 nan 0.000 0.488 241 A N 0.249 122.854 122.820 -0.358 0.000 2.861 241 A HA -0.239 4.082 4.320 0.002 0.000 0.261 241 A C 0.354 177.790 177.584 -0.246 0.000 1.351 241 A CA 0.757 52.650 52.037 -0.241 0.000 0.904 241 A CB -3.018 15.856 19.000 -0.209 0.000 1.076 241 A HN 0.935 nan 8.150 nan 0.000 0.729 242 Y N 0.622 120.719 120.300 -0.338 0.000 3.032 242 Y HA 0.162 4.713 4.550 0.002 0.000 0.344 242 Y C -0.979 174.759 175.900 -0.271 0.000 1.273 242 Y CA 0.572 58.498 58.100 -0.291 0.000 1.588 242 Y CB 0.713 39.030 38.460 -0.238 0.000 1.209 242 Y HN 0.297 nan 8.280 nan 0.000 0.597 243 P HA -0.035 nan 4.420 nan 0.000 0.258 243 P C 0.762 177.634 177.300 -0.713 0.000 1.416 243 P CA 0.409 62.701 63.100 -1.348 0.000 0.927 243 P CB 0.221 31.124 31.700 -1.329 0.000 1.444 244 M N -0.891 118.395 119.600 -0.523 0.000 2.213 244 M HA -0.034 4.447 4.480 0.002 0.000 0.263 244 M C 0.987 177.084 176.300 -0.338 0.000 1.062 244 M CA 0.850 55.895 55.300 -0.424 0.000 1.105 244 M CB -1.338 30.981 32.600 -0.469 0.000 1.385 244 M HN 0.032 nan 8.290 nan 0.000 0.417 245 C N 1.058 120.119 119.300 -0.400 0.000 2.614 245 C HA 0.600 5.061 4.460 0.002 0.000 0.320 245 C C -2.134 172.630 174.990 -0.378 0.000 1.200 245 C CA -1.363 57.343 59.018 -0.520 0.000 1.700 245 C CB 1.963 29.235 27.740 -0.781 0.000 2.275 245 C HN 0.214 nan 8.230 nan 0.000 0.492 246 P HA 0.219 nan 4.420 nan 0.000 0.279 246 P C 0.444 177.699 177.300 -0.075 0.000 1.239 246 P CA 0.012 63.043 63.100 -0.115 0.000 0.789 246 P CB 0.723 32.369 31.700 -0.090 0.000 0.933 247 L N 1.969 123.214 121.223 0.036 0.000 2.017 247 L HA -0.180 4.161 4.340 0.002 0.000 0.208 247 L C 2.634 179.555 176.870 0.084 0.000 1.073 247 L CA 1.795 56.646 54.840 0.020 0.000 0.745 247 L CB -0.668 41.323 42.059 -0.112 0.000 0.894 247 L HN 0.508 nan 8.230 nan 0.000 0.432 248 K N 0.288 120.722 120.400 0.057 0.000 2.002 248 K HA -0.226 4.095 4.320 0.002 0.000 0.209 248 K C 2.026 178.709 176.600 0.139 0.000 1.048 248 K CA 1.819 58.158 56.287 0.086 0.000 0.930 248 K CB 0.100 32.638 32.500 0.063 0.000 0.714 248 K HN 0.155 nan 8.250 nan 0.000 0.438 249 E N -0.550 119.727 120.200 0.128 0.000 2.107 249 E HA -0.158 4.193 4.350 0.002 0.000 0.191 249 E C 1.668 178.444 176.600 0.294 0.000 0.982 249 E CA 1.025 57.550 56.400 0.208 0.000 0.809 249 E CB -0.295 29.546 29.700 0.235 0.000 0.756 249 E HN 0.362 nan 8.360 nan 0.000 0.459 250 Y N 1.127 121.432 120.300 0.008 0.000 2.114 250 Y HA -0.248 4.303 4.550 0.002 0.000 0.284 250 Y C 2.223 178.430 175.900 0.511 0.000 1.143 250 Y CA 2.092 60.276 58.100 0.141 0.000 1.135 250 Y CB -0.407 37.960 38.460 -0.156 0.000 0.980 250 Y HN -0.009 nan 8.280 nan 0.000 0.499 251 T N 0.157 115.027 114.554 0.528 0.000 2.708 251 T HA -0.244 4.107 4.350 0.002 0.000 0.266 251 T C 1.713 176.582 174.700 0.282 0.000 1.037 251 T CA 1.619 63.980 62.100 0.434 0.000 1.146 251 T CB -0.413 68.611 68.868 0.260 0.000 0.865 251 T HN 0.568 nan 8.240 nan 0.000 0.435 252 E N -0.116 120.229 120.200 0.242 0.000 2.118 252 E HA -0.218 4.133 4.350 0.002 0.000 0.195 252 E C 2.037 178.778 176.600 0.235 0.000 0.992 252 E CA 1.385 57.902 56.400 0.195 0.000 0.804 252 E CB -0.303 29.502 29.700 0.176 0.000 0.741 252 E HN 0.731 nan 8.360 nan 0.000 0.458 253 W N 0.313 121.686 121.300 0.122 0.000 2.381 253 W HA -0.157 4.504 4.660 0.002 0.000 0.301 253 W C 1.844 178.425 176.519 0.103 0.000 1.205 253 W CA 1.378 58.788 57.345 0.110 0.000 1.285 253 W CB -0.598 28.952 29.460 0.149 0.000 1.133 253 W HN 0.150 nan 8.180 nan 0.000 0.521 254 F N 1.025 120.857 119.950 -0.197 0.000 2.186 254 F HA -0.106 4.422 4.527 0.002 0.000 0.299 254 F C 1.844 177.453 175.800 -0.317 0.000 1.090 254 F CA 1.766 59.466 58.000 -0.499 0.000 1.307 254 F CB -0.314 38.651 39.000 -0.058 0.000 1.019 254 F HN -0.197 nan 8.300 nan 0.000 0.489 255 L N 0.158 121.423 121.223 0.070 0.000 2.549 255 L HA -0.101 4.240 4.340 0.002 0.000 0.229 255 L C 2.066 178.879 176.870 -0.095 0.000 1.158 255 L CA 1.257 56.108 54.840 0.019 0.000 0.842 255 L CB -0.982 41.109 42.059 0.053 0.000 0.952 255 L HN 0.327 nan 8.230 nan 0.000 0.452 256 T N -3.629 110.814 114.554 -0.184 0.000 3.060 256 T HA 0.212 4.563 4.350 0.002 0.000 0.249 256 T C 0.732 175.284 174.700 -0.247 0.000 1.079 256 T CA -0.296 61.703 62.100 -0.167 0.000 1.013 256 T CB -0.105 68.700 68.868 -0.104 0.000 0.975 256 T HN 0.044 nan 8.240 nan 0.000 0.518 257 L N 2.654 123.624 121.223 -0.422 0.000 2.461 257 L HA 0.295 4.636 4.340 0.002 0.000 0.272 257 L C -1.719 175.001 176.870 -0.250 0.000 1.197 257 L CA -1.927 52.672 54.840 -0.401 0.000 0.836 257 L CB 0.021 41.690 42.059 -0.650 0.000 1.105 257 L HN 0.026 nan 8.230 nan 0.000 0.477 258 P HA 0.217 nan 4.420 nan 0.000 0.230 258 P C -0.527 176.710 177.300 -0.105 0.000 1.791 258 P CA 0.307 63.345 63.100 -0.103 0.000 1.020 258 P CB -0.282 31.384 31.700 -0.058 0.000 1.977 259 I N 2.160 122.653 120.570 -0.128 0.000 2.377 259 I HA 0.239 4.410 4.170 0.002 0.000 0.293 259 I C 1.136 177.219 176.117 -0.057 0.000 0.987 259 I CA -1.205 60.035 61.300 -0.099 0.000 1.185 259 I CB 1.756 39.677 38.000 -0.131 0.000 1.341 259 I HN 0.056 nan 8.210 nan 0.000 0.455 260 K N 5.993 126.371 120.400 -0.036 0.000 2.355 260 K HA 0.258 4.579 4.320 0.002 0.000 0.270 260 K C -2.279 174.314 176.600 -0.011 0.000 1.003 260 K CA -1.120 55.155 56.287 -0.021 0.000 0.957 260 K CB 0.435 32.927 32.500 -0.014 0.000 0.939 260 K HN 0.162 nan 8.250 nan 0.000 0.482 261 P HA -0.212 nan 4.420 nan 0.000 0.216 261 P C 0.189 177.496 177.300 0.012 0.000 1.154 261 P CA 1.467 64.570 63.100 0.005 0.000 0.865 261 P CB 0.081 31.784 31.700 0.005 0.000 0.789 262 D N -1.237 119.167 120.400 0.007 0.000 2.234 262 D HA -0.017 4.624 4.640 0.002 0.000 0.205 262 D C 1.899 178.200 176.300 0.001 0.000 0.962 262 D CA 1.078 55.081 54.000 0.007 0.000 0.855 262 D CB -0.709 40.094 40.800 0.005 0.000 0.951 262 D HN 0.105 nan 8.370 nan 0.000 0.500 263 A N 0.701 123.522 122.820 0.002 0.000 1.968 263 A HA -0.080 4.241 4.320 0.002 0.000 0.217 263 A C 2.115 179.716 177.584 0.028 0.000 1.169 263 A CA 0.998 53.037 52.037 0.004 0.000 0.638 263 A CB -0.351 18.646 19.000 -0.006 0.000 0.812 263 A HN 0.101 nan 8.150 nan 0.000 0.446 264 M N 0.207 119.829 119.600 0.037 0.000 2.117 264 M HA -0.106 4.375 4.480 0.002 0.000 0.262 264 M C 1.758 178.102 176.300 0.074 0.000 1.065 264 M CA 1.813 57.161 55.300 0.081 0.000 1.114 264 M CB -0.526 32.112 32.600 0.063 0.000 1.361 264 M HN 0.509 nan 8.290 nan 0.000 0.408 265 E N -0.455 119.767 120.200 0.037 0.000 2.077 265 E HA -0.242 4.109 4.350 0.002 0.000 0.193 265 E C 2.030 178.515 176.600 -0.193 0.000 0.989 265 E CA 1.400 57.798 56.400 -0.003 0.000 0.800 265 E CB -0.097 29.617 29.700 0.023 0.000 0.746 265 E HN 0.523 nan 8.360 nan 0.000 0.452 266 K N 0.426 120.762 120.400 -0.107 0.000 2.026 266 K HA -0.106 4.215 4.320 0.002 0.000 0.208 266 K C 2.098 178.666 176.600 -0.052 0.000 1.048 266 K CA 1.124 57.347 56.287 -0.108 0.000 0.929 266 K CB -0.047 32.430 32.500 -0.039 0.000 0.713 266 K HN 0.090 nan 8.250 nan 0.000 0.439 267 I N 0.722 121.314 120.570 0.036 0.000 2.406 267 I HA -0.218 3.953 4.170 0.002 0.000 0.249 267 I C 1.925 178.128 176.117 0.144 0.000 1.122 267 I CA 0.880 62.252 61.300 0.120 0.000 1.431 267 I CB -0.110 38.019 38.000 0.215 0.000 1.087 267 I HN 0.103 nan 8.210 nan 0.000 0.424 268 L N 0.379 121.664 121.223 0.102 0.000 2.093 268 L HA -0.192 4.149 4.340 0.002 0.000 0.208 268 L C 2.269 179.241 176.870 0.171 0.000 1.085 268 L CA 1.421 56.299 54.840 0.062 0.000 0.755 268 L CB -0.538 41.543 42.059 0.037 0.000 0.904 268 L HN 0.549 nan 8.230 nan 0.000 0.435 269 H N -4.105 115.003 119.070 0.063 0.000 3.640 269 H HA 0.137 4.694 4.556 0.002 0.000 0.240 269 H C 1.791 177.171 175.328 0.087 0.000 1.003 269 H CA 0.644 56.742 56.048 0.083 0.000 1.082 269 H CB -0.437 29.357 29.762 0.052 0.000 1.327 269 H HN 0.043 nan 8.280 nan 0.000 0.692 270 G N 2.481 110.957 108.800 -0.540 0.000 2.491 270 G HA2 -0.322 3.639 3.960 0.002 0.000 0.218 270 G HA3 -0.322 3.639 3.960 0.002 0.000 0.218 270 G C 1.405 176.285 174.900 -0.033 0.000 1.180 270 G CA 1.202 46.155 45.100 -0.245 0.000 0.774 270 G HN 0.365 nan 8.290 nan 0.000 0.562 271 N N 1.317 120.021 118.700 0.006 0.000 2.166 271 N HA -0.059 4.682 4.740 0.002 0.000 0.186 271 N C 2.419 177.979 175.510 0.084 0.000 1.019 271 N CA 1.314 54.424 53.050 0.099 0.000 0.856 271 N CB -0.552 38.023 38.487 0.146 0.000 0.993 271 N HN 0.346 nan 8.380 nan 0.000 0.426 272 A N 1.303 124.187 122.820 0.105 0.000 1.898 272 A HA -0.093 4.228 4.320 0.002 0.000 0.216 272 A C 2.056 179.720 177.584 0.134 0.000 1.181 272 A CA 1.158 53.320 52.037 0.208 0.000 0.620 272 A CB -0.445 18.786 19.000 0.385 0.000 0.819 272 A HN 0.290 nan 8.150 nan 0.000 0.442 273 E N -0.869 119.392 120.200 0.101 0.000 2.204 273 E HA -0.174 4.177 4.350 0.002 0.000 0.194 273 E C 2.210 178.834 176.600 0.039 0.000 0.989 273 E CA 0.932 57.371 56.400 0.065 0.000 0.824 273 E CB -0.093 29.666 29.700 0.099 0.000 0.756 273 E HN 0.601 nan 8.360 nan 0.000 0.477 274 R N 0.539 121.066 120.500 0.046 0.000 2.073 274 R HA -0.069 4.272 4.340 0.002 0.000 0.229 274 R C 2.264 178.572 176.300 0.014 0.000 1.120 274 R CA 0.635 56.760 56.100 0.041 0.000 0.967 274 R CB -0.081 30.263 30.300 0.074 0.000 0.862 274 R HN 0.126 nan 8.270 nan 0.000 0.436 275 L N 0.678 121.891 121.223 -0.017 0.000 2.027 275 L HA -0.155 4.186 4.340 0.002 0.000 0.206 275 L C 2.248 179.101 176.870 -0.028 0.000 1.074 275 L CA 1.288 56.092 54.840 -0.062 0.000 0.745 275 L CB -0.234 41.770 42.059 -0.091 0.000 0.898 275 L HN 0.253 nan 8.230 nan 0.000 0.433 276 L N -0.884 120.321 121.223 -0.029 0.000 2.043 276 L HA -0.288 4.053 4.340 0.002 0.000 0.212 276 L C 2.701 179.543 176.870 -0.047 0.000 1.075 276 L CA 1.396 56.186 54.840 -0.083 0.000 0.752 276 L CB -0.802 41.148 42.059 -0.181 0.000 0.891 276 L HN 0.335 nan 8.230 nan 0.000 0.432 277 A N -0.897 121.910 122.820 -0.021 0.000 1.930 277 A HA -0.254 4.067 4.320 0.002 0.000 0.217 277 A C 2.273 179.855 177.584 -0.003 0.000 1.175 277 A CA 1.647 53.681 52.037 -0.005 0.000 0.627 277 A CB -0.497 18.508 19.000 0.008 0.000 0.815 277 A HN 0.518 nan 8.150 nan 0.000 0.443 278 Q N -0.467 119.330 119.800 -0.005 0.000 2.119 278 Q HA -0.091 4.250 4.340 0.002 0.000 0.201 278 Q C 2.158 178.152 176.000 -0.009 0.000 0.972 278 Q CA 1.331 57.131 55.803 -0.004 0.000 0.847 278 Q CB -0.314 28.421 28.738 -0.004 0.000 0.903 278 Q HN 0.590 nan 8.270 nan 0.000 0.433 279 A N 0.653 123.465 122.820 -0.013 0.000 1.902 279 A HA -0.116 4.205 4.320 0.002 0.000 0.217 279 A C 2.261 179.843 177.584 -0.003 0.000 1.181 279 A CA 1.520 53.552 52.037 -0.008 0.000 0.623 279 A CB -1.378 17.614 19.000 -0.013 0.000 0.818 279 A HN 0.591 nan 8.150 nan 0.000 0.443 280 G N -1.524 107.274 108.800 -0.004 0.000 2.564 280 G HA2 0.030 3.991 3.960 0.002 0.000 0.217 280 G HA3 0.030 3.991 3.960 0.002 0.000 0.217 280 G C 0.766 175.668 174.900 0.004 0.000 1.120 280 G CA 0.962 46.064 45.100 0.003 0.000 0.752 280 G HN 0.664 nan 8.290 nan 0.000 0.558 281 R N 0.000 120.500 120.500 -0.000 0.000 2.786 281 R HA 0.000 4.341 4.340 0.002 0.000 0.208 281 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 281 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535