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 2qby_1_B DATA FIRST_RESID 17 DATA SEQUENCE KNPKVFIDPL SVFKEIPFRE DILRDAAIAI RYFVKNEVKF SNLFLGLTGT DATA SEQUENCE GKTFVSKYIF NEIEEVKKED EEYKDVKQAY VNCREVGGTP QAVLSSLAGK DATA SEQUENCE LTGFSVPKHG INLGEYIDKI KNGTRNIRAI IYLDEVDTLV KRRGGDIVLY DATA SEQUENCE QLLRSDANIS VIMISNDINV RDYMEPRVLS SLGPSVIFKP YDAEQLKFIL DATA SEQUENCE SKYAEYGLIK GTYDDEILSY IAAISAKEHG DARKAVNLLF RAAQLASGGG DATA SEQUENCE IIRKEHVDKA IVDYEQERLI EAVKALPFHY KLALRSLIES EDVMSAHKMY DATA SEQUENCE TDLCNKFKQK PLSYRRFSDI ISELDMFGIV KIRIINRGRA GGVKKYALVE DATA SEQUENCE DKEKVLRALN ETFEDSIS 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.565 176.600 -0.058 0.000 0.988 17 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 17 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 18 N N 1.619 120.255 118.700 -0.107 0.000 2.664 18 N HA 0.205 4.436 4.740 -0.847 0.000 0.287 18 N C -2.998 172.437 175.510 -0.124 0.000 1.869 18 N CA -0.949 52.059 53.050 -0.070 0.000 0.832 18 N CB 1.482 39.969 38.487 0.001 0.000 1.293 18 N HN 0.011 nan 8.380 nan 0.000 0.498 19 P HA 0.048 nan 4.420 nan 0.000 0.257 19 P C 0.701 177.959 177.300 -0.070 0.000 1.189 19 P CA 0.644 63.616 63.100 -0.213 0.000 0.780 19 P CB 0.797 32.446 31.700 -0.084 0.000 0.772 20 K N 1.986 122.378 120.400 -0.013 0.000 2.503 20 K HA 0.024 3.836 4.320 -0.847 0.000 0.153 20 K C 1.028 177.679 176.600 0.085 0.000 1.954 20 K CA 0.231 56.535 56.287 0.028 0.000 1.268 20 K CB -0.261 32.258 32.500 0.032 0.000 2.075 20 K HN 0.036 nan 8.250 nan 0.000 0.552 21 V N 1.451 121.493 119.914 0.212 0.000 2.719 21 V HA 0.006 3.617 4.120 -0.847 0.000 0.252 21 V C 1.289 177.646 176.094 0.438 0.000 1.065 21 V CA 1.338 63.843 62.300 0.343 0.000 1.086 21 V CB -0.467 31.696 31.823 0.567 0.000 0.700 21 V HN 0.165 nan 8.190 nan 0.000 0.467 22 F N 0.029 119.933 119.950 -0.077 0.000 2.765 22 F HA 0.327 4.345 4.527 -0.848 0.000 0.302 22 F C 1.553 177.149 175.800 -0.339 0.000 1.111 22 F CA -0.025 57.813 58.000 -0.269 0.000 1.359 22 F CB -0.349 38.290 39.000 -0.602 0.000 1.097 22 F HN 0.231 nan 8.300 nan 0.000 0.577 23 I N -5.009 115.532 120.570 -0.048 0.000 4.779 23 I HA 0.320 3.981 4.170 -0.847 0.000 0.339 23 I C -0.030 176.025 176.117 -0.103 0.000 1.293 23 I CA 0.123 61.356 61.300 -0.110 0.000 1.324 23 I CB 0.789 38.735 38.000 -0.091 0.000 1.424 23 I HN -0.242 nan 8.210 nan 0.000 0.489 24 D N 2.179 122.534 120.400 -0.075 0.000 2.656 24 D HA 0.265 4.396 4.640 -0.847 0.000 0.303 24 D C -1.988 174.253 176.300 -0.097 0.000 1.199 24 D CA -1.227 52.721 54.000 -0.086 0.000 0.797 24 D CB 1.413 42.185 40.800 -0.047 0.000 1.170 24 D HN -0.048 nan 8.370 nan 0.000 0.509 25 P HA -0.125 nan 4.420 nan 0.000 0.216 25 P C 1.614 178.867 177.300 -0.078 0.000 1.150 25 P CA 0.358 63.268 63.100 -0.315 0.000 0.843 25 P CB 0.432 31.677 31.700 -0.758 0.000 0.787 26 L N -1.184 120.060 121.223 0.035 0.000 2.450 26 L HA -0.074 3.757 4.340 -0.847 0.000 0.224 26 L C 2.225 179.148 176.870 0.087 0.000 1.149 26 L CA 1.615 56.570 54.840 0.191 0.000 0.816 26 L CB -1.055 41.120 42.059 0.194 0.000 0.932 26 L HN -0.082 nan 8.230 nan 0.000 0.449 27 S N -2.552 113.169 115.700 0.034 0.000 2.441 27 S HA 0.017 3.979 4.470 -0.847 0.000 0.224 27 S C 1.664 176.264 174.600 -0.000 0.000 1.043 27 S CA 0.817 59.030 58.200 0.021 0.000 0.948 27 S CB 0.054 63.259 63.200 0.007 0.000 0.810 27 S HN 0.222 nan 8.310 nan 0.000 0.504 28 V N 1.279 121.183 119.914 -0.017 0.000 2.278 28 V HA 0.197 3.809 4.120 -0.847 0.000 0.238 28 V C 0.586 176.594 176.094 -0.143 0.000 1.039 28 V CA 0.533 62.771 62.300 -0.103 0.000 1.017 28 V CB -0.729 31.003 31.823 -0.152 0.000 0.657 28 V HN 0.401 nan 8.190 nan 0.000 0.462 29 F N 1.579 121.294 119.950 -0.392 0.000 2.580 29 F HA 0.057 4.076 4.527 -0.847 0.000 0.398 29 F C 1.164 176.791 175.800 -0.289 0.000 1.023 29 F CA 0.424 58.210 58.000 -0.356 0.000 1.188 29 F CB 0.041 38.908 39.000 -0.221 0.000 1.005 29 F HN 0.010 nan 8.300 nan 0.000 0.546 30 K N 1.937 122.236 120.400 -0.169 0.000 2.358 30 K HA 0.212 4.023 4.320 -0.847 0.000 0.197 30 K C -0.406 176.072 176.600 -0.204 0.000 1.025 30 K CA 0.389 56.593 56.287 -0.139 0.000 1.104 30 K CB 0.258 32.728 32.500 -0.050 0.000 0.855 30 K HN 0.706 nan 8.250 nan 0.000 0.531 31 E N -0.657 119.403 120.200 -0.234 0.000 2.412 31 E HA 0.332 4.174 4.350 -0.847 0.000 0.279 31 E C -1.111 175.430 176.600 -0.099 0.000 0.984 31 E CA -0.661 55.617 56.400 -0.204 0.000 0.788 31 E CB 1.934 31.587 29.700 -0.079 0.000 1.277 31 E HN -0.061 nan 8.360 nan 0.000 0.455 32 I N 2.558 123.075 120.570 -0.089 0.000 2.428 32 I HA 0.272 3.934 4.170 -0.847 0.000 0.279 32 I C -2.410 173.797 176.117 0.150 0.000 1.040 32 I CA -2.138 59.185 61.300 0.038 0.000 1.171 32 I CB 1.062 38.980 38.000 -0.136 0.000 1.312 32 I HN 0.070 nan 8.210 nan 0.000 0.470 33 P HA 0.051 nan 4.420 nan 0.000 0.260 33 P C -0.366 177.140 177.300 0.343 0.000 1.185 33 P CA 0.470 63.688 63.100 0.198 0.000 0.763 33 P CB -0.024 31.987 31.700 0.518 0.000 0.776 34 F N 1.578 121.596 119.950 0.114 0.000 2.681 34 F HA -0.185 3.834 4.527 -0.847 0.000 0.299 34 F C 0.986 176.766 175.800 -0.032 0.000 0.676 34 F CA 0.397 58.421 58.000 0.039 0.000 1.496 34 F CB -1.343 37.713 39.000 0.093 0.000 1.827 34 F HN 0.379 nan 8.300 nan 0.000 0.328 35 R N -0.610 119.946 120.500 0.093 0.000 2.592 35 R HA 0.275 4.107 4.340 -0.847 0.000 0.439 35 R C 1.106 177.375 176.300 -0.051 0.000 0.995 35 R CA -0.051 56.036 56.100 -0.022 0.000 1.141 35 R CB 0.244 30.566 30.300 0.036 0.000 1.495 35 R HN 0.257 nan 8.270 nan 0.000 0.579 36 E N 0.912 121.087 120.200 -0.042 0.000 2.106 36 E HA -0.134 3.708 4.350 -0.847 0.000 0.192 36 E C 0.732 177.303 176.600 -0.049 0.000 0.984 36 E CA 1.644 58.023 56.400 -0.036 0.000 0.806 36 E CB 0.074 29.744 29.700 -0.050 0.000 0.750 36 E HN 0.271 nan 8.360 nan 0.000 0.458 37 D N 0.216 120.571 120.400 -0.075 0.000 2.117 37 D HA -0.138 3.994 4.640 -0.847 0.000 0.197 37 D C 1.697 177.935 176.300 -0.102 0.000 0.987 37 D CA 0.840 54.792 54.000 -0.081 0.000 0.829 37 D CB -0.037 40.707 40.800 -0.093 0.000 0.961 37 D HN 0.105 nan 8.370 nan 0.000 0.460 38 I N 0.458 120.926 120.570 -0.171 0.000 2.142 38 I HA -0.217 3.444 4.170 -0.847 0.000 0.240 38 I C 2.375 178.437 176.117 -0.091 0.000 1.078 38 I CA 1.067 62.229 61.300 -0.230 0.000 1.343 38 I CB -0.850 36.873 38.000 -0.461 0.000 1.046 38 I HN 0.109 nan 8.210 nan 0.000 0.405 39 L N 0.587 121.784 121.223 -0.042 0.000 2.042 39 L HA -0.232 3.599 4.340 -0.847 0.000 0.210 39 L C 2.915 179.794 176.870 0.015 0.000 1.076 39 L CA 1.655 56.512 54.840 0.027 0.000 0.749 39 L CB -0.581 41.523 42.059 0.076 0.000 0.893 39 L HN 0.310 nan 8.230 nan 0.000 0.432 40 R N 0.045 120.543 120.500 -0.003 0.000 2.062 40 R HA -0.180 3.652 4.340 -0.847 0.000 0.231 40 R C 1.783 178.081 176.300 -0.003 0.000 1.136 40 R CA 1.998 58.095 56.100 -0.005 0.000 0.948 40 R CB -0.593 29.701 30.300 -0.010 0.000 0.845 40 R HN 0.152 nan 8.270 nan 0.000 0.430 41 D N 0.739 121.133 120.400 -0.009 0.000 2.190 41 D HA -0.150 3.981 4.640 -0.847 0.000 0.200 41 D C 1.779 178.069 176.300 -0.016 0.000 0.992 41 D CA 1.739 55.734 54.000 -0.008 0.000 0.854 41 D CB -0.176 40.617 40.800 -0.013 0.000 0.936 41 D HN 0.509 nan 8.370 nan 0.000 0.462 42 A N 0.701 123.533 122.820 0.019 0.000 1.840 42 A HA 0.077 3.889 4.320 -0.847 0.000 0.214 42 A C 2.296 179.867 177.584 -0.022 0.000 1.198 42 A CA 1.920 53.978 52.037 0.035 0.000 0.608 42 A CB -0.923 18.186 19.000 0.181 0.000 0.839 42 A HN 0.210 nan 8.150 nan 0.000 0.443 43 A N -0.125 122.698 122.820 0.005 0.000 2.024 43 A HA -0.083 3.729 4.320 -0.847 0.000 0.220 43 A C 2.065 179.647 177.584 -0.004 0.000 1.164 43 A CA 1.496 53.531 52.037 -0.005 0.000 0.643 43 A CB -0.684 18.299 19.000 -0.027 0.000 0.806 43 A HN 0.534 nan 8.150 nan 0.000 0.451 44 I N -0.352 120.213 120.570 -0.009 0.000 2.090 44 I HA -0.280 3.381 4.170 -0.847 0.000 0.236 44 I C 2.996 179.149 176.117 0.061 0.000 1.064 44 I CA 1.197 62.516 61.300 0.030 0.000 1.324 44 I CB -0.612 37.438 38.000 0.082 0.000 1.044 44 I HN 0.335 nan 8.210 nan 0.000 0.399 45 A N 0.675 123.429 122.820 -0.110 0.000 1.986 45 A HA -0.208 3.604 4.320 -0.847 0.000 0.220 45 A C 2.296 179.673 177.584 -0.346 0.000 1.171 45 A CA 1.735 53.536 52.037 -0.394 0.000 0.640 45 A CB -0.876 17.490 19.000 -1.056 0.000 0.811 45 A HN 0.452 nan 8.150 nan 0.000 0.451 46 I N -1.807 118.673 120.570 -0.150 0.000 2.333 46 I HA -0.145 3.517 4.170 -0.847 0.000 0.246 46 I C 2.688 178.998 176.117 0.321 0.000 1.106 46 I CA 0.948 62.379 61.300 0.218 0.000 1.411 46 I CB -0.229 37.900 38.000 0.215 0.000 1.082 46 I HN 0.287 nan 8.210 nan 0.000 0.420 47 R N -0.084 120.529 120.500 0.188 0.000 2.105 47 R HA -0.210 3.621 4.340 -0.847 0.000 0.239 47 R C 2.154 178.459 176.300 0.008 0.000 1.135 47 R CA 1.677 57.844 56.100 0.111 0.000 0.967 47 R CB -0.183 30.096 30.300 -0.036 0.000 0.861 47 R HN 0.298 nan 8.270 nan 0.000 0.442 48 Y N -1.350 119.011 120.300 0.101 0.000 2.509 48 Y HA -0.143 3.898 4.550 -0.847 0.000 0.293 48 Y C 1.628 177.628 175.900 0.167 0.000 1.133 48 Y CA 0.713 58.865 58.100 0.087 0.000 1.283 48 Y CB -0.119 38.370 38.460 0.048 0.000 1.001 48 Y HN 0.085 nan 8.280 nan 0.000 0.555 49 F N -0.906 119.183 119.950 0.232 0.000 2.179 49 F HA -0.095 3.924 4.527 -0.847 0.000 0.292 49 F C 2.028 177.902 175.800 0.123 0.000 1.089 49 F CA 1.061 59.196 58.000 0.226 0.000 1.295 49 F CB -0.494 38.712 39.000 0.343 0.000 1.041 49 F HN -0.230 nan 8.300 nan 0.000 0.487 50 V N 0.203 120.217 119.914 0.167 0.000 2.453 50 V HA -0.201 3.411 4.120 -0.847 0.000 0.247 50 V C 2.280 178.289 176.094 -0.142 0.000 1.048 50 V CA 1.897 64.169 62.300 -0.048 0.000 1.049 50 V CB -0.535 31.212 31.823 -0.127 0.000 0.672 50 V HN 0.232 nan 8.190 nan 0.000 0.457 51 K N -0.766 119.574 120.400 -0.101 0.000 2.352 51 K HA 0.082 3.893 4.320 -0.847 0.000 0.194 51 K C 1.153 177.727 176.600 -0.042 0.000 1.038 51 K CA 0.242 56.466 56.287 -0.106 0.000 1.023 51 K CB 0.255 32.675 32.500 -0.132 0.000 0.840 51 K HN 0.312 nan 8.250 nan 0.000 0.519 52 N N 0.972 119.677 118.700 0.007 0.000 2.159 52 N HA 0.026 4.258 4.740 -0.847 0.000 0.217 52 N C -0.845 174.650 175.510 -0.026 0.000 1.223 52 N CA 0.223 53.298 53.050 0.041 0.000 0.896 52 N CB 0.894 39.487 38.487 0.176 0.000 1.064 52 N HN 0.113 nan 8.380 nan 0.000 0.518 53 E N -0.270 119.845 120.200 -0.142 0.000 2.660 53 E HA -0.167 3.675 4.350 -0.847 0.000 0.260 53 E C -0.775 175.733 176.600 -0.153 0.000 1.122 53 E CA 0.321 56.560 56.400 -0.269 0.000 0.755 53 E CB -1.525 28.069 29.700 -0.177 0.000 1.345 53 E HN 0.008 nan 8.360 nan 0.000 0.421 54 V N 1.607 121.528 119.914 0.013 0.000 2.348 54 V HA 0.117 3.729 4.120 -0.847 0.000 0.270 54 V C 0.760 177.127 176.094 0.455 0.000 1.037 54 V CA -0.356 62.047 62.300 0.172 0.000 0.872 54 V CB 1.212 33.132 31.823 0.162 0.000 1.002 54 V HN 0.088 nan 8.190 nan 0.000 0.464 55 K N 4.802 125.439 120.400 0.396 0.000 2.397 55 K HA 0.402 4.213 4.320 -0.847 0.000 0.265 55 K C -0.482 176.334 176.600 0.361 0.000 0.982 55 K CA 0.289 56.842 56.287 0.442 0.000 0.931 55 K CB 0.413 33.040 32.500 0.211 0.000 0.943 55 K HN 0.676 nan 8.250 nan 0.000 0.501 56 F N -2.167 117.805 119.950 0.036 0.000 2.650 56 F HA 0.414 4.432 4.527 -0.847 0.000 0.310 56 F C -1.214 174.539 175.800 -0.080 0.000 1.112 56 F CA -0.928 57.066 58.000 -0.011 0.000 0.986 56 F CB 1.339 40.347 39.000 0.014 0.000 1.285 56 F HN 0.431 nan 8.300 nan 0.000 0.440 57 S N 2.775 118.480 115.700 0.008 0.000 2.536 57 S HA 0.793 4.755 4.470 -0.847 0.000 0.287 57 S C -1.732 172.907 174.600 0.065 0.000 1.101 57 S CA -0.743 57.398 58.200 -0.099 0.000 0.950 57 S CB 2.028 65.163 63.200 -0.109 0.000 1.056 57 S HN 0.752 nan 8.310 nan 0.000 0.481 58 N N 0.828 119.538 118.700 0.017 0.000 2.284 58 N HA 0.550 4.781 4.740 -0.847 0.000 0.289 58 N C -1.952 173.527 175.510 -0.052 0.000 1.179 58 N CA -0.670 52.420 53.050 0.067 0.000 0.774 58 N CB 1.883 40.486 38.487 0.193 0.000 1.548 58 N HN 0.637 nan 8.380 nan 0.000 0.473 59 L N 1.890 123.154 121.223 0.068 0.000 2.353 59 L HA 0.531 4.362 4.340 -0.847 0.000 0.270 59 L C -1.489 175.557 176.870 0.294 0.000 1.003 59 L CA -0.474 54.407 54.840 0.068 0.000 0.862 59 L CB 0.004 42.107 42.059 0.073 0.000 1.221 59 L HN 0.280 nan 8.230 nan 0.000 0.430 60 F N 5.948 125.980 119.950 0.136 0.000 2.462 60 F HA 0.342 4.360 4.527 -0.848 0.000 0.360 60 F C 0.281 176.132 175.800 0.086 0.000 1.134 60 F CA -0.625 57.490 58.000 0.192 0.000 1.148 60 F CB -0.063 39.035 39.000 0.163 0.000 1.147 60 F HN 0.287 nan 8.300 nan 0.000 0.550 61 L N 2.437 123.853 121.223 0.322 0.000 2.344 61 L HA 0.941 4.773 4.340 -0.847 0.000 0.272 61 L C 0.497 177.459 176.870 0.154 0.000 1.035 61 L CA -0.713 54.231 54.840 0.173 0.000 0.807 61 L CB 1.827 43.968 42.059 0.137 0.000 1.237 61 L HN 0.711 nan 8.230 nan 0.000 0.442 62 G N 1.010 109.854 108.800 0.072 0.000 2.358 62 G HA2 0.273 3.725 3.960 -0.847 0.000 0.301 62 G HA3 0.273 3.725 3.960 -0.847 0.000 0.301 62 G C -1.245 173.668 174.900 0.023 0.000 1.539 62 G CA -1.020 44.118 45.100 0.063 0.000 0.893 62 G HN 0.400 nan 8.290 nan 0.000 0.636 63 L N 0.292 121.533 121.223 0.031 0.000 2.468 63 L HA 0.427 4.258 4.340 -0.847 0.000 0.253 63 L C 1.468 178.340 176.870 0.004 0.000 1.237 63 L CA -0.360 54.488 54.840 0.013 0.000 0.823 63 L CB 0.122 42.189 42.059 0.013 0.000 1.124 63 L HN 0.731 nan 8.230 nan 0.000 0.504 64 T N -1.642 112.905 114.554 -0.012 0.000 2.884 64 T HA 0.424 4.265 4.350 -0.847 0.000 0.298 64 T C 0.864 175.561 174.700 -0.005 0.000 0.998 64 T CA -0.034 62.055 62.100 -0.018 0.000 1.124 64 T CB 1.189 70.038 68.868 -0.030 0.000 0.931 64 T HN 1.025 nan 8.240 nan 0.000 0.531 65 G N 2.367 111.170 108.800 0.005 0.000 2.182 65 G HA2 -0.266 3.186 3.960 -0.847 0.000 0.248 65 G HA3 -0.266 3.186 3.960 -0.847 0.000 0.248 65 G C 0.450 175.427 174.900 0.130 0.000 1.042 65 G CA 0.189 45.301 45.100 0.020 0.000 0.775 65 G HN 1.377 nan 8.290 nan 0.000 0.501 66 T N -2.754 111.901 114.554 0.168 0.000 3.134 66 T HA 0.493 4.335 4.350 -0.847 0.000 0.260 66 T C 2.017 176.963 174.700 0.412 0.000 1.027 66 T CA 1.147 63.459 62.100 0.355 0.000 0.913 66 T CB 0.762 69.760 68.868 0.215 0.000 1.046 66 T HN 2.081 nan 8.240 nan 0.000 0.553 67 G N 1.623 110.589 108.800 0.276 0.000 2.175 67 G HA2 -0.327 3.125 3.960 -0.847 0.000 0.244 67 G HA3 -0.327 3.125 3.960 -0.847 0.000 0.244 67 G C 0.834 175.782 174.900 0.079 0.000 0.982 67 G CA 0.423 45.719 45.100 0.328 0.000 0.641 67 G HN 0.508 nan 8.290 nan 0.000 0.527 68 K N 0.058 120.244 120.400 -0.356 0.000 2.001 68 K HA -0.113 3.698 4.320 -0.847 0.000 0.223 68 K C 2.748 179.293 176.600 -0.090 0.000 1.055 68 K CA 2.618 58.502 56.287 -0.671 0.000 0.965 68 K CB -0.700 31.507 32.500 -0.488 0.000 0.730 68 K HN 0.368 nan 8.250 nan 0.000 0.449 69 T N 0.718 115.287 114.554 0.025 0.000 2.652 69 T HA -0.175 3.666 4.350 -0.847 0.000 0.267 69 T C 1.497 176.321 174.700 0.207 0.000 1.039 69 T CA 1.479 63.659 62.100 0.134 0.000 1.153 69 T CB -0.446 68.477 68.868 0.092 0.000 0.863 69 T HN 0.155 nan 8.240 nan 0.000 0.428 70 F N 2.042 122.001 119.950 0.015 0.000 2.063 70 F HA -0.182 3.837 4.527 -0.847 0.000 0.298 70 F C 2.366 178.226 175.800 0.100 0.000 1.109 70 F CA 0.581 58.591 58.000 0.017 0.000 1.212 70 F CB -1.182 37.821 39.000 0.005 0.000 0.973 70 F HN -0.059 nan 8.300 nan 0.000 0.480 71 V N -0.001 120.003 119.914 0.151 0.000 2.219 71 V HA -0.392 3.219 4.120 -0.847 0.000 0.248 71 V C 2.535 178.746 176.094 0.195 0.000 1.053 71 V CA 2.325 64.705 62.300 0.133 0.000 1.009 71 V CB -1.241 30.769 31.823 0.311 0.000 0.636 71 V HN 0.409 nan 8.190 nan 0.000 0.445 72 S N -0.244 115.619 115.700 0.272 0.000 2.369 72 S HA -0.301 3.661 4.470 -0.847 0.000 0.225 72 S C 1.933 176.513 174.600 -0.032 0.000 1.043 72 S CA 1.789 60.122 58.200 0.221 0.000 1.074 72 S CB -0.500 62.907 63.200 0.344 0.000 0.962 72 S HN 0.515 nan 8.310 nan 0.000 0.433 73 K N 0.072 120.409 120.400 -0.104 0.000 2.173 73 K HA -0.179 3.633 4.320 -0.847 0.000 0.207 73 K C 1.931 178.528 176.600 -0.005 0.000 1.046 73 K CA 1.494 57.620 56.287 -0.268 0.000 0.929 73 K CB -0.457 31.927 32.500 -0.192 0.000 0.720 73 K HN 0.525 nan 8.250 nan 0.000 0.453 74 Y N 1.494 121.747 120.300 -0.078 0.000 2.243 74 Y HA -0.048 3.994 4.550 -0.848 0.000 0.293 74 Y C 2.018 177.915 175.900 -0.005 0.000 1.124 74 Y CA 0.506 58.565 58.100 -0.067 0.000 1.159 74 Y CB -0.378 37.968 38.460 -0.189 0.000 1.008 74 Y HN -0.111 nan 8.280 nan 0.000 0.527 75 I N -0.656 119.845 120.570 -0.116 0.000 2.052 75 I HA -0.380 3.281 4.170 -0.847 0.000 0.235 75 I C 2.347 178.425 176.117 -0.065 0.000 1.046 75 I CA 2.115 63.343 61.300 -0.119 0.000 1.308 75 I CB -0.941 37.131 38.000 0.119 0.000 1.031 75 I HN 0.248 nan 8.210 nan 0.000 0.395 76 F N 1.856 121.680 119.950 -0.210 0.000 2.039 76 F HA -0.418 3.601 4.527 -0.846 0.000 0.296 76 F C 2.522 178.248 175.800 -0.125 0.000 1.119 76 F CA 2.424 60.319 58.000 -0.175 0.000 1.211 76 F CB -0.555 38.154 39.000 -0.484 0.000 0.956 76 F HN 0.118 nan 8.300 nan 0.000 0.496 77 N N 0.029 118.933 118.700 0.340 0.000 2.149 77 N HA -0.269 3.963 4.740 -0.847 0.000 0.188 77 N C 1.981 177.489 175.510 -0.003 0.000 1.019 77 N CA 1.592 54.786 53.050 0.240 0.000 0.857 77 N CB -0.358 38.258 38.487 0.215 0.000 0.997 77 N HN 0.630 nan 8.380 nan 0.000 0.426 78 E N 0.752 120.847 120.200 -0.174 0.000 2.158 78 E HA -0.076 3.766 4.350 -0.847 0.000 0.191 78 E C 2.063 178.531 176.600 -0.219 0.000 0.982 78 E CA 0.342 56.598 56.400 -0.240 0.000 0.823 78 E CB 0.046 29.435 29.700 -0.518 0.000 0.766 78 E HN 0.375 nan 8.360 nan 0.000 0.468 79 I N 1.373 121.795 120.570 -0.247 0.000 2.493 79 I HA -0.199 3.463 4.170 -0.847 0.000 0.254 79 I C 2.204 178.162 176.117 -0.264 0.000 1.160 79 I CA 0.677 61.805 61.300 -0.286 0.000 1.445 79 I CB -0.152 37.693 38.000 -0.257 0.000 1.086 79 I HN 0.100 nan 8.210 nan 0.000 0.433 80 E N 0.846 120.895 120.200 -0.251 0.000 2.077 80 E HA -0.221 3.621 4.350 -0.847 0.000 0.193 80 E C 1.990 178.523 176.600 -0.113 0.000 0.989 80 E CA 1.141 57.425 56.400 -0.193 0.000 0.800 80 E CB -0.181 29.430 29.700 -0.147 0.000 0.746 80 E HN 0.519 nan 8.360 nan 0.000 0.452 81 E N 0.327 120.469 120.200 -0.096 0.000 2.106 81 E HA -0.115 3.727 4.350 -0.847 0.000 0.192 81 E C 2.143 178.695 176.600 -0.079 0.000 0.984 81 E CA 0.635 56.997 56.400 -0.063 0.000 0.806 81 E CB 0.031 29.706 29.700 -0.041 0.000 0.750 81 E HN 0.018 nan 8.360 nan 0.000 0.458 82 V N 2.360 122.189 119.914 -0.142 0.000 2.307 82 V HA -0.275 3.337 4.120 -0.847 0.000 0.245 82 V C 2.370 178.408 176.094 -0.094 0.000 1.045 82 V CA 2.340 64.542 62.300 -0.164 0.000 1.024 82 V CB -0.277 31.339 31.823 -0.345 0.000 0.651 82 V HN 0.292 nan 8.190 nan 0.000 0.449 83 K N -0.420 119.921 120.400 -0.099 0.000 2.148 83 K HA -0.198 3.613 4.320 -0.847 0.000 0.204 83 K C 2.094 178.717 176.600 0.038 0.000 1.050 83 K CA 1.543 57.853 56.287 0.038 0.000 0.942 83 K CB -0.390 32.134 32.500 0.041 0.000 0.724 83 K HN 0.362 nan 8.250 nan 0.000 0.446 84 K N 0.893 121.293 120.400 0.001 0.000 1.991 84 K HA -0.213 3.599 4.320 -0.847 0.000 0.212 84 K C 2.237 178.848 176.600 0.018 0.000 1.049 84 K CA 2.152 58.443 56.287 0.007 0.000 0.932 84 K CB -0.097 32.401 32.500 -0.004 0.000 0.717 84 K HN 0.210 nan 8.250 nan 0.000 0.441 85 E N 1.044 121.252 120.200 0.014 0.000 2.008 85 E HA -0.175 3.667 4.350 -0.847 0.000 0.191 85 E C 1.815 178.441 176.600 0.043 0.000 0.986 85 E CA 1.427 57.840 56.400 0.021 0.000 0.807 85 E CB -0.211 29.496 29.700 0.012 0.000 0.766 85 E HN 0.177 nan 8.360 nan 0.000 0.450 86 D N -0.596 119.849 120.400 0.075 0.000 2.157 86 D HA -0.240 3.891 4.640 -0.847 0.000 0.197 86 D C 0.750 177.098 176.300 0.079 0.000 0.995 86 D CA 2.146 56.214 54.000 0.115 0.000 0.860 86 D CB 0.207 41.175 40.800 0.280 0.000 1.016 86 D HN 0.236 nan 8.370 nan 0.000 0.452 87 E N -1.313 118.945 120.200 0.096 0.000 3.939 87 E HA -0.173 3.669 4.350 -0.847 0.000 0.246 87 E C 1.216 177.830 176.600 0.023 0.000 0.613 87 E CA 0.903 57.334 56.400 0.051 0.000 2.452 87 E CB -1.462 28.253 29.700 0.025 0.000 1.634 87 E HN 0.531 nan 8.360 nan 0.000 0.648 88 E N -0.206 119.983 120.200 -0.018 0.000 2.427 88 E HA -0.060 3.782 4.350 -0.847 0.000 0.196 88 E C 1.374 177.861 176.600 -0.188 0.000 1.028 88 E CA 0.569 56.895 56.400 -0.123 0.000 0.864 88 E CB 0.089 29.668 29.700 -0.201 0.000 0.813 88 E HN 0.291 nan 8.360 nan 0.000 0.514 89 Y N 0.745 121.043 120.300 -0.004 0.000 2.476 89 Y HA 0.124 4.166 4.550 -0.847 0.000 0.283 89 Y C 0.861 176.763 175.900 0.003 0.000 1.109 89 Y CA 0.278 58.381 58.100 0.004 0.000 1.246 89 Y CB 0.247 38.707 38.460 0.001 0.000 1.068 89 Y HN -0.207 nan 8.280 nan 0.000 0.552 90 K N 1.841 122.322 120.400 0.134 0.000 2.320 90 K HA -0.138 3.673 4.320 -0.847 0.000 0.269 90 K C -0.680 175.952 176.600 0.053 0.000 1.182 90 K CA 1.243 57.575 56.287 0.075 0.000 1.190 90 K CB -0.377 32.151 32.500 0.047 0.000 0.850 90 K HN 0.324 nan 8.250 nan 0.000 0.467 91 D N 1.501 121.937 120.400 0.059 0.000 4.403 91 D HA -0.104 4.027 4.640 -0.847 0.000 0.099 91 D C -1.366 174.973 176.300 0.066 0.000 0.405 91 D CA 0.201 54.229 54.000 0.047 0.000 0.583 91 D CB -0.296 40.519 40.800 0.025 0.000 1.629 91 D HN 0.216 nan 8.370 nan 0.000 0.074 92 V N 2.107 122.077 119.914 0.094 0.000 2.370 92 V HA 0.386 3.998 4.120 -0.847 0.000 0.279 92 V C 0.394 176.528 176.094 0.067 0.000 1.029 92 V CA -0.249 62.118 62.300 0.113 0.000 0.870 92 V CB 1.677 33.614 31.823 0.190 0.000 0.984 92 V HN -0.072 nan 8.190 nan 0.000 0.451 93 K N 4.546 124.984 120.400 0.062 0.000 2.130 93 K HA 0.602 4.414 4.320 -0.847 0.000 0.268 93 K C -0.676 175.943 176.600 0.031 0.000 0.983 93 K CA -0.590 55.723 56.287 0.044 0.000 0.893 93 K CB 1.819 34.352 32.500 0.055 0.000 1.066 93 K HN 0.616 nan 8.250 nan 0.000 0.450 94 Q N 0.617 120.436 119.800 0.032 0.000 2.365 94 Q HA 0.588 4.420 4.340 -0.847 0.000 0.269 94 Q C -1.460 174.693 176.000 0.254 0.000 1.061 94 Q CA -0.869 54.986 55.803 0.088 0.000 0.816 94 Q CB 2.419 31.124 28.738 -0.056 0.000 1.325 94 Q HN 0.713 nan 8.270 nan 0.000 0.446 95 A N 2.353 125.352 122.820 0.298 0.000 2.343 95 A HA 0.536 4.348 4.320 -0.847 0.000 0.308 95 A C -2.089 175.768 177.584 0.455 0.000 1.092 95 A CA -0.386 51.841 52.037 0.318 0.000 0.751 95 A CB 0.757 19.837 19.000 0.134 0.000 1.203 95 A HN 0.739 nan 8.150 nan 0.000 0.452 96 Y N 2.725 123.196 120.300 0.285 0.000 2.328 96 Y HA 0.577 4.618 4.550 -0.848 0.000 0.333 96 Y C -0.931 174.987 175.900 0.029 0.000 0.958 96 Y CA -0.373 57.813 58.100 0.143 0.000 1.167 96 Y CB 1.548 39.864 38.460 -0.240 0.000 1.151 96 Y HN 0.492 nan 8.280 nan 0.000 0.470 97 V N 5.898 125.684 119.914 -0.214 0.000 2.656 97 V HA 0.312 3.923 4.120 -0.847 0.000 0.307 97 V C -0.743 175.223 176.094 -0.214 0.000 1.051 97 V CA -1.141 61.082 62.300 -0.129 0.000 0.893 97 V CB 1.963 33.730 31.823 -0.093 0.000 0.999 97 V HN 0.746 nan 8.190 nan 0.000 0.426 98 N N 2.272 120.916 118.700 -0.094 0.000 2.699 98 N HA 0.142 4.374 4.740 -0.847 0.000 0.232 98 N C 1.052 176.520 175.510 -0.069 0.000 1.027 98 N CA -0.240 52.762 53.050 -0.080 0.000 0.920 98 N CB 1.210 39.696 38.487 -0.002 0.000 1.148 98 N HN 0.829 nan 8.380 nan 0.000 0.509 99 C N 1.413 120.660 119.300 -0.089 0.000 2.397 99 C HA -0.167 3.785 4.460 -0.847 0.000 0.279 99 C C 2.571 177.525 174.990 -0.059 0.000 1.206 99 C CA 0.729 59.702 59.018 -0.076 0.000 1.818 99 C CB -0.881 26.812 27.740 -0.079 0.000 2.087 99 C HN 0.709 nan 8.230 nan 0.000 0.488 100 R N 0.882 121.351 120.500 -0.051 0.000 2.055 100 R HA -0.071 3.760 4.340 -0.847 0.000 0.226 100 R C 2.268 178.549 176.300 -0.033 0.000 1.135 100 R CA 1.097 57.170 56.100 -0.045 0.000 0.959 100 R CB -0.275 29.998 30.300 -0.044 0.000 0.854 100 R HN 0.558 nan 8.270 nan 0.000 0.431 101 E N 0.611 120.795 120.200 -0.025 0.000 2.219 101 E HA -0.174 3.668 4.350 -0.847 0.000 0.198 101 E C 1.972 178.564 176.600 -0.013 0.000 0.998 101 E CA 1.764 58.155 56.400 -0.016 0.000 0.818 101 E CB -0.035 29.661 29.700 -0.006 0.000 0.741 101 E HN 0.408 nan 8.360 nan 0.000 0.477 102 V N -3.335 116.567 119.914 -0.021 0.000 2.426 102 V HA 0.277 3.888 4.120 -0.847 0.000 0.242 102 V C 1.721 177.806 176.094 -0.014 0.000 1.036 102 V CA 1.564 63.853 62.300 -0.018 0.000 1.044 102 V CB 0.198 31.999 31.823 -0.036 0.000 0.688 102 V HN 0.248 nan 8.190 nan 0.000 0.462 103 G N -1.925 106.861 108.800 -0.023 0.000 4.062 103 G HA2 0.409 3.861 3.960 -0.847 0.000 0.171 103 G HA3 0.409 3.861 3.960 -0.847 0.000 0.171 103 G C 1.129 176.014 174.900 -0.026 0.000 0.858 103 G CA 0.657 45.748 45.100 -0.015 0.000 0.924 103 G HN 1.544 nan 8.290 nan 0.000 0.359 104 G N -0.521 108.253 108.800 -0.043 0.000 2.234 104 G HA2 -0.038 3.414 3.960 -0.847 0.000 0.235 104 G HA3 -0.038 3.414 3.960 -0.847 0.000 0.235 104 G C 0.701 175.568 174.900 -0.054 0.000 0.997 104 G CA 1.200 46.270 45.100 -0.051 0.000 0.623 104 G HN 1.873 nan 8.290 nan 0.000 0.514 105 T N 0.832 115.356 114.554 -0.051 0.000 2.897 105 T HA 0.570 4.412 4.350 -0.847 0.000 0.294 105 T C -0.347 174.304 174.700 -0.081 0.000 1.004 105 T CA -0.570 61.497 62.100 -0.054 0.000 1.106 105 T CB 1.794 70.638 68.868 -0.040 0.000 0.949 105 T HN -0.041 nan 8.240 nan 0.000 0.520 106 P HA -0.167 nan 4.420 nan 0.000 0.213 106 P C 1.705 178.903 177.300 -0.169 0.000 1.170 106 P CA 1.231 64.270 63.100 -0.101 0.000 0.902 106 P CB -0.054 31.608 31.700 -0.063 0.000 0.789 107 Q N -0.315 119.394 119.800 -0.152 0.000 2.118 107 Q HA -0.298 3.533 4.340 -0.847 0.000 0.211 107 Q C 1.946 177.758 176.000 -0.313 0.000 0.998 107 Q CA 2.587 58.255 55.803 -0.227 0.000 0.872 107 Q CB -0.781 27.883 28.738 -0.124 0.000 0.925 107 Q HN 0.116 nan 8.270 nan 0.000 0.414 108 A N -0.120 122.575 122.820 -0.208 0.000 1.877 108 A HA -0.124 3.688 4.320 -0.847 0.000 0.216 108 A C 2.240 179.713 177.584 -0.184 0.000 1.186 108 A CA 1.594 53.525 52.037 -0.176 0.000 0.620 108 A CB -0.761 18.179 19.000 -0.101 0.000 0.822 108 A HN 0.317 nan 8.150 nan 0.000 0.443 109 V N -0.207 119.601 119.914 -0.177 0.000 2.237 109 V HA -0.221 3.391 4.120 -0.847 0.000 0.245 109 V C 2.501 178.466 176.094 -0.216 0.000 1.046 109 V CA 1.876 64.079 62.300 -0.162 0.000 1.007 109 V CB -0.816 30.927 31.823 -0.134 0.000 0.638 109 V HN 0.474 nan 8.190 nan 0.000 0.445 110 L N 0.380 121.410 121.223 -0.322 0.000 2.043 110 L HA -0.202 3.629 4.340 -0.847 0.000 0.212 110 L C 2.768 179.340 176.870 -0.497 0.000 1.075 110 L CA 2.320 56.903 54.840 -0.428 0.000 0.752 110 L CB -1.414 40.270 42.059 -0.625 0.000 0.891 110 L HN 0.455 nan 8.230 nan 0.000 0.432 111 S N -1.675 113.629 115.700 -0.660 0.000 2.365 111 S HA -0.261 3.700 4.470 -0.847 0.000 0.225 111 S C 2.392 176.964 174.600 -0.045 0.000 1.039 111 S CA 1.961 60.003 58.200 -0.263 0.000 1.033 111 S CB -0.367 62.734 63.200 -0.166 0.000 0.887 111 S HN 0.517 nan 8.310 nan 0.000 0.447 112 S N 0.585 116.242 115.700 -0.072 0.000 2.356 112 S HA -0.013 3.949 4.470 -0.847 0.000 0.223 112 S C 1.838 176.452 174.600 0.023 0.000 1.032 112 S CA 1.464 59.661 58.200 -0.005 0.000 1.005 112 S CB -0.672 62.515 63.200 -0.022 0.000 0.867 112 S HN 0.575 nan 8.310 nan 0.000 0.449 113 L N 1.306 122.523 121.223 -0.010 0.000 1.955 113 L HA -0.129 3.703 4.340 -0.847 0.000 0.213 113 L C 2.957 179.860 176.870 0.055 0.000 1.072 113 L CA 1.549 56.397 54.840 0.014 0.000 0.755 113 L CB -1.050 40.995 42.059 -0.023 0.000 0.888 113 L HN 0.398 nan 8.230 nan 0.000 0.432 114 A N 0.402 123.266 122.820 0.073 0.000 2.084 114 A HA -0.153 3.659 4.320 -0.847 0.000 0.221 114 A C 2.326 179.985 177.584 0.124 0.000 1.161 114 A CA 1.765 53.875 52.037 0.121 0.000 0.653 114 A CB -1.271 17.864 19.000 0.224 0.000 0.802 114 A HN 0.541 nan 8.150 nan 0.000 0.457 115 G N -0.106 108.769 108.800 0.125 0.000 2.484 115 G HA2 -0.219 3.233 3.960 -0.847 0.000 0.215 115 G HA3 -0.219 3.233 3.960 -0.847 0.000 0.215 115 G C 1.659 176.665 174.900 0.176 0.000 1.219 115 G CA 1.161 46.358 45.100 0.162 0.000 0.791 115 G HN 0.568 nan 8.290 nan 0.000 0.550 116 K N 0.152 120.635 120.400 0.138 0.000 2.007 116 K HA 0.153 3.965 4.320 -0.847 0.000 0.206 116 K C 2.550 179.221 176.600 0.118 0.000 1.047 116 K CA 0.736 57.102 56.287 0.131 0.000 0.937 116 K CB -0.391 32.185 32.500 0.126 0.000 0.718 116 K HN 0.226 nan 8.250 nan 0.000 0.438 117 L N 0.723 122.004 121.223 0.098 0.000 1.970 117 L HA -0.220 3.612 4.340 -0.847 0.000 0.212 117 L C 2.359 179.276 176.870 0.080 0.000 1.071 117 L CA 1.625 56.513 54.840 0.079 0.000 0.751 117 L CB -1.341 40.754 42.059 0.060 0.000 0.889 117 L HN 0.280 nan 8.230 nan 0.000 0.432 118 T N -0.881 113.724 114.554 0.084 0.000 2.564 118 T HA -0.017 3.824 4.350 -0.847 0.000 0.259 118 T C 1.306 176.060 174.700 0.090 0.000 1.087 118 T CA 1.657 63.801 62.100 0.074 0.000 1.184 118 T CB -0.312 68.595 68.868 0.066 0.000 0.864 118 T HN 0.613 nan 8.240 nan 0.000 0.403 119 G N -0.613 108.264 108.800 0.127 0.000 3.410 119 G HA2 0.375 3.827 3.960 -0.847 0.000 0.127 119 G HA3 0.375 3.827 3.960 -0.847 0.000 0.127 119 G C 0.202 175.317 174.900 0.360 0.000 1.332 119 G CA 0.394 45.606 45.100 0.185 0.000 1.156 119 G HN 0.669 nan 8.290 nan 0.000 0.591 120 F N 0.447 120.422 119.950 0.041 0.000 3.430 120 F HA 0.337 4.355 4.527 -0.848 0.000 0.379 120 F C 0.062 175.889 175.800 0.044 0.000 1.157 120 F CA 0.435 58.463 58.000 0.046 0.000 0.700 120 F CB -0.252 38.776 39.000 0.046 0.000 1.878 120 F HN 0.416 nan 8.300 nan 0.000 0.454 121 S N 2.290 117.776 115.700 -0.356 0.000 2.448 121 S HA 0.716 4.678 4.470 -0.847 0.000 0.279 121 S C -0.637 173.907 174.600 -0.095 0.000 1.195 121 S CA -0.105 57.916 58.200 -0.298 0.000 1.051 121 S CB 1.172 64.206 63.200 -0.276 0.000 0.948 121 S HN 0.497 nan 8.310 nan 0.000 0.493 122 V N 5.146 125.039 119.914 -0.035 0.000 2.950 122 V HA 0.428 4.039 4.120 -0.847 0.000 0.295 122 V C -2.440 173.691 176.094 0.062 0.000 1.297 122 V CA -1.381 60.940 62.300 0.035 0.000 0.962 122 V CB 2.270 34.159 31.823 0.110 0.000 1.081 122 V HN 0.894 nan 8.190 nan 0.000 0.432 123 P HA 0.467 nan 4.420 nan 0.000 0.274 123 P C -0.031 177.354 177.300 0.142 0.000 1.237 123 P CA -0.370 62.778 63.100 0.078 0.000 0.793 123 P CB 0.902 32.620 31.700 0.029 0.000 0.977 124 K N -0.661 119.812 120.400 0.122 0.000 2.399 124 K HA 0.141 3.952 4.320 -0.847 0.000 0.196 124 K C 0.379 176.807 176.600 -0.286 0.000 1.117 124 K CA 0.236 56.506 56.287 -0.028 0.000 0.965 124 K CB 0.329 32.816 32.500 -0.022 0.000 0.983 124 K HN 0.553 nan 8.250 nan 0.000 0.531 125 H N -1.685 117.445 119.070 0.100 0.000 2.865 125 H HA 0.300 4.348 4.556 -0.847 0.000 0.372 125 H C 0.454 175.817 175.328 0.058 0.000 1.173 125 H CA -0.057 56.039 56.048 0.079 0.000 1.147 125 H CB 2.282 32.076 29.762 0.052 0.000 1.805 125 H HN 0.227 nan 8.280 nan 0.000 0.553 126 G N 0.995 109.892 108.800 0.162 0.000 2.284 126 G HA2 -0.246 3.206 3.960 -0.847 0.000 0.230 126 G HA3 -0.246 3.206 3.960 -0.847 0.000 0.230 126 G C 0.243 175.167 174.900 0.040 0.000 1.021 126 G CA 0.165 45.317 45.100 0.087 0.000 0.619 126 G HN 0.583 nan 8.290 nan 0.000 0.510 127 I N 1.670 122.253 120.570 0.022 0.000 2.499 127 I HA 0.413 4.074 4.170 -0.847 0.000 0.296 127 I C 0.399 176.507 176.117 -0.014 0.000 0.992 127 I CA -0.761 60.507 61.300 -0.054 0.000 1.297 127 I CB 1.039 38.912 38.000 -0.211 0.000 1.410 127 I HN 0.283 nan 8.210 nan 0.000 0.507 128 N N 5.277 123.955 118.700 -0.037 0.000 2.452 128 N HA 0.067 4.298 4.740 -0.847 0.000 0.266 128 N C 1.027 176.551 175.510 0.023 0.000 1.209 128 N CA -0.371 52.680 53.050 0.001 0.000 0.929 128 N CB 0.756 39.236 38.487 -0.011 0.000 1.063 128 N HN 0.653 nan 8.380 nan 0.000 0.472 129 L N 3.408 124.703 121.223 0.120 0.000 2.137 129 L HA -0.216 3.616 4.340 -0.847 0.000 0.213 129 L C 2.414 179.406 176.870 0.204 0.000 1.085 129 L CA 1.550 56.543 54.840 0.255 0.000 0.760 129 L CB -0.533 41.618 42.059 0.155 0.000 0.893 129 L HN 0.774 nan 8.230 nan 0.000 0.434 130 G N -0.595 108.256 108.800 0.085 0.000 2.418 130 G HA2 -0.228 3.224 3.960 -0.847 0.000 0.217 130 G HA3 -0.228 3.224 3.960 -0.847 0.000 0.217 130 G C 1.224 176.139 174.900 0.026 0.000 1.158 130 G CA 0.292 45.425 45.100 0.054 0.000 0.771 130 G HN 0.440 nan 8.290 nan 0.000 0.545 131 E N -0.353 119.820 120.200 -0.045 0.000 2.428 131 E HA 0.052 3.893 4.350 -0.847 0.000 0.199 131 E C 0.858 177.321 176.600 -0.228 0.000 1.172 131 E CA -0.058 56.267 56.400 -0.125 0.000 0.941 131 E CB -0.040 29.559 29.700 -0.168 0.000 1.001 131 E HN 0.639 nan 8.360 nan 0.000 0.501 132 Y N -1.055 119.238 120.300 -0.012 0.000 2.506 132 Y HA 0.120 4.162 4.550 -0.847 0.000 0.287 132 Y C 1.771 177.663 175.900 -0.013 0.000 1.147 132 Y CA 0.039 58.130 58.100 -0.014 0.000 1.241 132 Y CB 0.208 38.657 38.460 -0.018 0.000 1.279 132 Y HN 0.041 nan 8.280 nan 0.000 0.527 133 I N 0.216 120.877 120.570 0.151 0.000 2.286 133 I HA -0.291 3.371 4.170 -0.847 0.000 0.248 133 I C 1.452 177.591 176.117 0.037 0.000 1.115 133 I CA 1.575 62.917 61.300 0.070 0.000 1.392 133 I CB -0.205 37.823 38.000 0.046 0.000 1.065 133 I HN 0.153 nan 8.210 nan 0.000 0.418 134 D N 0.814 121.227 120.400 0.021 0.000 2.178 134 D HA -0.146 3.985 4.640 -0.847 0.000 0.201 134 D C 2.166 178.466 176.300 0.000 0.000 0.980 134 D CA 1.083 55.083 54.000 -0.000 0.000 0.842 134 D CB -0.096 40.692 40.800 -0.019 0.000 0.948 134 D HN 0.263 nan 8.370 nan 0.000 0.472 135 K N -0.012 120.391 120.400 0.005 0.000 2.103 135 K HA 0.048 3.860 4.320 -0.847 0.000 0.204 135 K C 2.160 178.780 176.600 0.032 0.000 1.052 135 K CA 0.456 56.748 56.287 0.009 0.000 0.945 135 K CB 0.089 32.591 32.500 0.003 0.000 0.722 135 K HN 0.203 nan 8.250 nan 0.000 0.443 136 I N 1.538 122.137 120.570 0.047 0.000 2.252 136 I HA -0.265 3.397 4.170 -0.847 0.000 0.245 136 I C 2.046 178.179 176.117 0.027 0.000 1.102 136 I CA 1.223 62.549 61.300 0.042 0.000 1.385 136 I CB -0.227 37.797 38.000 0.040 0.000 1.064 136 I HN 0.098 nan 8.210 nan 0.000 0.414 137 K N 0.866 121.276 120.400 0.018 0.000 2.063 137 K HA -0.169 3.643 4.320 -0.847 0.000 0.208 137 K C 1.748 178.354 176.600 0.011 0.000 1.048 137 K CA 1.485 57.778 56.287 0.011 0.000 0.928 137 K CB -0.445 32.057 32.500 0.004 0.000 0.713 137 K HN 0.336 nan 8.250 nan 0.000 0.442 138 N N 0.461 119.168 118.700 0.011 0.000 2.309 138 N HA -0.084 4.147 4.740 -0.847 0.000 0.182 138 N C 1.786 177.306 175.510 0.016 0.000 1.018 138 N CA 1.262 54.318 53.050 0.009 0.000 0.876 138 N CB -0.382 38.107 38.487 0.004 0.000 0.972 138 N HN 0.352 nan 8.380 nan 0.000 0.434 139 G N -0.494 108.321 108.800 0.024 0.000 2.777 139 G HA2 -0.061 3.390 3.960 -0.847 0.000 0.211 139 G HA3 -0.061 3.390 3.960 -0.847 0.000 0.211 139 G C 1.012 175.932 174.900 0.034 0.000 1.149 139 G CA 1.001 46.121 45.100 0.033 0.000 0.785 139 G HN 0.468 nan 8.290 nan 0.000 0.536 140 T N -2.601 111.970 114.554 0.029 0.000 3.170 140 T HA 0.336 4.178 4.350 -0.847 0.000 0.288 140 T C 0.701 175.414 174.700 0.020 0.000 0.992 140 T CA -0.673 61.446 62.100 0.030 0.000 0.909 140 T CB 0.440 69.330 68.868 0.037 0.000 1.133 140 T HN -0.008 nan 8.240 nan 0.000 0.530 141 R N 3.429 123.937 120.500 0.014 0.000 2.481 141 R HA 0.030 3.862 4.340 -0.847 0.000 0.291 141 R C 0.141 176.442 176.300 0.002 0.000 0.934 141 R CA -0.050 56.053 56.100 0.006 0.000 1.116 141 R CB -1.009 29.293 30.300 0.003 0.000 0.895 141 R HN 0.391 nan 8.270 nan 0.000 0.410 142 N N 3.321 122.017 118.700 -0.006 0.000 1.368 142 N HA -0.253 3.979 4.740 -0.847 0.000 0.392 142 N C -0.702 174.802 175.510 -0.010 0.000 1.170 142 N CA 1.726 54.767 53.050 -0.015 0.000 0.768 142 N CB -0.109 38.363 38.487 -0.025 0.000 0.970 142 N HN 0.498 nan 8.380 nan 0.000 0.550 143 I N 1.451 122.016 120.570 -0.008 0.000 2.558 143 I HA -0.077 3.584 4.170 -0.847 0.000 0.303 143 I C -0.622 175.514 176.117 0.032 0.000 1.840 143 I CA -0.380 60.927 61.300 0.011 0.000 1.137 143 I CB 0.585 38.599 38.000 0.023 0.000 1.684 143 I HN 0.340 nan 8.210 nan 0.000 0.508 144 R N 4.244 124.777 120.500 0.055 0.000 2.428 144 R HA 0.894 4.725 4.340 -0.847 0.000 0.294 144 R C -0.404 176.024 176.300 0.212 0.000 1.000 144 R CA -0.723 55.462 56.100 0.142 0.000 0.960 144 R CB 1.899 32.259 30.300 0.099 0.000 1.076 144 R HN 0.585 nan 8.270 nan 0.000 0.475 145 A N 3.325 126.295 122.820 0.250 0.000 2.414 145 A HA 0.654 4.466 4.320 -0.847 0.000 0.306 145 A C -0.756 176.806 177.584 -0.036 0.000 1.054 145 A CA -0.765 51.332 52.037 0.100 0.000 0.724 145 A CB 1.091 20.122 19.000 0.051 0.000 1.267 145 A HN 0.654 nan 8.150 nan 0.000 0.418 146 I N 1.874 122.362 120.570 -0.137 0.000 2.474 146 I HA 0.485 4.146 4.170 -0.847 0.000 0.294 146 I C -0.728 175.136 176.117 -0.422 0.000 1.005 146 I CA -0.391 60.691 61.300 -0.364 0.000 1.113 146 I CB 1.958 39.751 38.000 -0.345 0.000 1.289 146 I HN 0.510 nan 8.210 nan 0.000 0.436 147 I N 5.456 125.686 120.570 -0.565 0.000 2.474 147 I HA 0.375 4.036 4.170 -0.847 0.000 0.294 147 I C -1.315 174.421 176.117 -0.636 0.000 1.005 147 I CA -0.614 60.406 61.300 -0.466 0.000 1.113 147 I CB 1.650 39.468 38.000 -0.303 0.000 1.289 147 I HN 0.372 nan 8.210 nan 0.000 0.436 148 Y N 6.180 126.411 120.300 -0.116 0.000 2.350 148 Y HA 0.530 4.571 4.550 -0.847 0.000 0.338 148 Y C -0.293 175.359 175.900 -0.413 0.000 0.961 148 Y CA -0.794 57.163 58.100 -0.239 0.000 1.100 148 Y CB 1.513 39.873 38.460 -0.167 0.000 1.179 148 Y HN 0.288 nan 8.280 nan 0.000 0.454 149 L N 3.790 124.879 121.223 -0.224 0.000 2.556 149 L HA 0.272 4.104 4.340 -0.847 0.000 0.243 149 L C -0.679 176.064 176.870 -0.212 0.000 1.331 149 L CA -0.487 54.212 54.840 -0.235 0.000 0.927 149 L CB 0.545 42.504 42.059 -0.167 0.000 1.219 149 L HN 0.613 nan 8.230 nan 0.000 0.490 150 D N 2.207 122.432 120.400 -0.291 0.000 2.450 150 D HA 0.020 4.152 4.640 -0.847 0.000 0.247 150 D C 0.593 176.840 176.300 -0.088 0.000 1.162 150 D CA 0.912 54.826 54.000 -0.142 0.000 0.879 150 D CB 0.560 41.319 40.800 -0.069 0.000 1.163 150 D HN 0.451 nan 8.370 nan 0.000 0.472 151 E N 0.942 121.111 120.200 -0.053 0.000 2.553 151 E HA -0.205 3.637 4.350 -0.847 0.000 0.264 151 E C 0.844 177.415 176.600 -0.049 0.000 1.068 151 E CA 0.216 56.591 56.400 -0.042 0.000 0.774 151 E CB -1.318 28.357 29.700 -0.042 0.000 1.349 151 E HN 0.316 nan 8.360 nan 0.000 0.404 152 V N 0.473 120.355 119.914 -0.053 0.000 3.284 152 V HA -0.252 3.360 4.120 -0.847 0.000 0.273 152 V C 1.698 177.778 176.094 -0.024 0.000 1.178 152 V CA 2.645 64.915 62.300 -0.051 0.000 1.177 152 V CB -0.337 31.452 31.823 -0.058 0.000 0.793 152 V HN 0.534 nan 8.190 nan 0.000 0.536 153 D N -0.646 119.748 120.400 -0.010 0.000 2.312 153 D HA -0.157 3.975 4.640 -0.847 0.000 0.211 153 D C 1.904 178.185 176.300 -0.031 0.000 0.964 153 D CA 1.430 55.439 54.000 0.015 0.000 0.877 153 D CB -0.443 40.381 40.800 0.040 0.000 0.924 153 D HN 0.560 nan 8.370 nan 0.000 0.515 154 T N -0.319 114.205 114.554 -0.051 0.000 2.698 154 T HA -0.143 3.699 4.350 -0.847 0.000 0.260 154 T C 1.872 176.534 174.700 -0.064 0.000 1.044 154 T CA 0.811 62.869 62.100 -0.070 0.000 1.149 154 T CB -0.810 68.016 68.868 -0.069 0.000 0.864 154 T HN 0.153 nan 8.240 nan 0.000 0.419 155 L N 1.537 122.727 121.223 -0.055 0.000 2.051 155 L HA -0.079 3.753 4.340 -0.847 0.000 0.214 155 L C 2.506 179.352 176.870 -0.040 0.000 1.076 155 L CA 1.512 56.321 54.840 -0.051 0.000 0.758 155 L CB -0.895 41.131 42.059 -0.055 0.000 0.890 155 L HN 0.179 nan 8.230 nan 0.000 0.433 156 V N -0.371 119.528 119.914 -0.026 0.000 2.427 156 V HA -0.247 3.364 4.120 -0.847 0.000 0.248 156 V C 2.447 178.525 176.094 -0.027 0.000 1.051 156 V CA 1.892 64.191 62.300 -0.003 0.000 1.048 156 V CB -0.643 31.208 31.823 0.046 0.000 0.666 156 V HN 0.480 nan 8.190 nan 0.000 0.456 157 K N -0.197 120.156 120.400 -0.078 0.000 2.515 157 K HA -0.022 3.790 4.320 -0.847 0.000 0.196 157 K C 0.802 177.340 176.600 -0.104 0.000 1.038 157 K CA 0.420 56.617 56.287 -0.149 0.000 0.967 157 K CB -0.022 32.342 32.500 -0.227 0.000 0.780 157 K HN 0.421 nan 8.250 nan 0.000 0.483 158 R N 0.899 121.358 120.500 -0.068 0.000 2.540 158 R HA 0.246 4.078 4.340 -0.847 0.000 0.287 158 R C -0.266 176.013 176.300 -0.035 0.000 0.980 158 R CA -0.774 55.295 56.100 -0.052 0.000 0.966 158 R CB 1.180 31.452 30.300 -0.046 0.000 1.106 158 R HN -0.027 nan 8.270 nan 0.000 0.480 159 R N 0.820 121.304 120.500 -0.028 0.000 2.485 159 R HA -0.081 3.750 4.340 -0.847 0.000 0.304 159 R C 0.682 176.975 176.300 -0.012 0.000 0.934 159 R CA 1.604 57.694 56.100 -0.017 0.000 1.102 159 R CB 0.044 30.337 30.300 -0.013 0.000 0.906 159 R HN 1.018 nan 8.270 nan 0.000 0.407 160 G N 2.233 111.029 108.800 -0.007 0.000 2.148 160 G HA2 -0.292 3.159 3.960 -0.847 0.000 0.254 160 G HA3 -0.292 3.159 3.960 -0.847 0.000 0.254 160 G C 0.849 175.749 174.900 -0.000 0.000 0.981 160 G CA 0.269 45.369 45.100 0.000 0.000 0.670 160 G HN 0.814 nan 8.290 nan 0.000 0.528 161 G N 0.939 109.735 108.800 -0.007 0.000 2.403 161 G HA2 0.073 3.524 3.960 -0.847 0.000 0.216 161 G HA3 0.073 3.524 3.960 -0.847 0.000 0.216 161 G C 1.327 176.229 174.900 0.003 0.000 1.154 161 G CA 1.744 46.837 45.100 -0.011 0.000 0.784 161 G HN 0.704 nan 8.290 nan 0.000 0.538 162 D N 0.869 121.278 120.400 0.015 0.000 2.249 162 D HA -0.035 4.097 4.640 -0.847 0.000 0.205 162 D C 2.162 178.494 176.300 0.054 0.000 0.962 162 D CA 0.147 54.166 54.000 0.031 0.000 0.860 162 D CB -0.534 40.283 40.800 0.030 0.000 0.955 162 D HN 0.427 nan 8.370 nan 0.000 0.505 163 I N 0.320 120.913 120.570 0.038 0.000 3.001 163 I HA -0.122 3.540 4.170 -0.847 0.000 0.268 163 I C 1.905 178.072 176.117 0.083 0.000 1.267 163 I CA 0.167 61.502 61.300 0.058 0.000 1.472 163 I CB 0.078 38.093 38.000 0.026 0.000 1.089 163 I HN -0.076 nan 8.210 nan 0.000 0.468 164 V N 0.800 120.744 119.914 0.050 0.000 2.300 164 V HA -0.155 3.456 4.120 -0.847 0.000 0.241 164 V C 2.345 178.459 176.094 0.033 0.000 1.034 164 V CA 1.207 63.526 62.300 0.032 0.000 1.021 164 V CB -0.304 31.516 31.823 -0.005 0.000 0.662 164 V HN 0.295 nan 8.190 nan 0.000 0.458 165 L N -0.679 120.559 121.223 0.026 0.000 2.051 165 L HA -0.299 3.533 4.340 -0.847 0.000 0.214 165 L C 2.531 179.421 176.870 0.034 0.000 1.076 165 L CA 2.419 57.265 54.840 0.009 0.000 0.758 165 L CB -0.829 41.236 42.059 0.010 0.000 0.890 165 L HN 0.472 nan 8.230 nan 0.000 0.433 166 Y N 0.637 120.921 120.300 -0.026 0.000 2.207 166 Y HA -0.317 3.724 4.550 -0.848 0.000 0.287 166 Y C 2.667 178.556 175.900 -0.018 0.000 1.156 166 Y CA 1.920 60.008 58.100 -0.020 0.000 1.182 166 Y CB -0.230 38.223 38.460 -0.012 0.000 0.979 166 Y HN 0.192 nan 8.280 nan 0.000 0.521 167 Q N -0.451 119.318 119.800 -0.052 0.000 2.435 167 Q HA -0.010 3.821 4.340 -0.847 0.000 0.207 167 Q C 1.740 177.662 176.000 -0.130 0.000 0.956 167 Q CA 0.447 56.176 55.803 -0.124 0.000 0.917 167 Q CB 0.115 28.862 28.738 0.014 0.000 0.997 167 Q HN 0.557 nan 8.270 nan 0.000 0.497 168 L N -0.629 120.529 121.223 -0.109 0.000 2.046 168 L HA -0.094 3.737 4.340 -0.847 0.000 0.203 168 L C 2.122 178.909 176.870 -0.138 0.000 1.111 168 L CA 0.463 55.241 54.840 -0.104 0.000 0.769 168 L CB -0.721 41.285 42.059 -0.088 0.000 0.914 168 L HN 0.225 nan 8.230 nan 0.000 0.448 169 L N -0.024 121.114 121.223 -0.142 0.000 2.040 169 L HA -0.310 3.522 4.340 -0.847 0.000 0.228 169 L C 2.060 178.830 176.870 -0.167 0.000 1.092 169 L CA 1.638 56.390 54.840 -0.147 0.000 0.805 169 L CB -0.591 41.401 42.059 -0.112 0.000 0.905 169 L HN 0.285 nan 8.230 nan 0.000 0.443 170 R N 0.060 120.396 120.500 -0.273 0.000 2.721 170 R HA 0.094 3.926 4.340 -0.847 0.000 0.296 170 R C 0.592 176.742 176.300 -0.249 0.000 1.174 170 R CA -0.033 55.891 56.100 -0.294 0.000 1.129 170 R CB 0.209 30.213 30.300 -0.493 0.000 1.316 170 R HN 0.475 nan 8.270 nan 0.000 0.571 171 S N -1.416 114.181 115.700 -0.171 0.000 2.677 171 S HA 0.203 4.165 4.470 -0.847 0.000 0.290 171 S C 0.513 175.073 174.600 -0.067 0.000 1.124 171 S CA -0.671 57.461 58.200 -0.113 0.000 1.017 171 S CB 1.263 64.410 63.200 -0.088 0.000 1.215 171 S HN -0.051 nan 8.310 nan 0.000 0.524 172 D N 1.613 121.987 120.400 -0.044 0.000 2.165 172 D HA 0.244 4.376 4.640 -0.847 0.000 0.213 172 D C 0.885 177.176 176.300 -0.014 0.000 0.983 172 D CA 1.419 55.403 54.000 -0.026 0.000 0.881 172 D CB -1.281 39.507 40.800 -0.021 0.000 1.028 172 D HN 0.842 nan 8.370 nan 0.000 0.457 173 A N 2.410 125.224 122.820 -0.009 0.000 2.519 173 A HA -0.067 3.745 4.320 -0.847 0.000 0.275 173 A C 0.147 177.747 177.584 0.026 0.000 1.082 173 A CA -0.132 51.908 52.037 0.005 0.000 0.841 173 A CB -1.032 17.972 19.000 0.007 0.000 0.984 173 A HN 0.356 nan 8.150 nan 0.000 0.531 174 N N 2.875 121.595 118.700 0.034 0.000 2.278 174 N HA -0.041 4.191 4.740 -0.847 0.000 0.287 174 N C -0.639 175.028 175.510 0.262 0.000 1.374 174 N CA 0.976 54.082 53.050 0.093 0.000 1.007 174 N CB -0.286 38.187 38.487 -0.023 0.000 1.428 174 N HN 0.537 nan 8.380 nan 0.000 0.489 175 I N 0.710 121.389 120.570 0.183 0.000 2.466 175 I HA 0.128 3.789 4.170 -0.847 0.000 0.289 175 I C -0.330 175.669 176.117 -0.196 0.000 1.026 175 I CA -0.771 60.562 61.300 0.054 0.000 1.078 175 I CB 1.860 39.836 38.000 -0.039 0.000 1.249 175 I HN 0.253 nan 8.210 nan 0.000 0.429 176 S N 4.897 120.229 115.700 -0.613 0.000 2.462 176 S HA 0.567 4.528 4.470 -0.847 0.000 0.294 176 S C -0.369 173.737 174.600 -0.823 0.000 1.144 176 S CA -0.557 57.042 58.200 -1.002 0.000 1.088 176 S CB 1.660 63.712 63.200 -1.913 0.000 1.009 176 S HN 0.278 nan 8.310 nan 0.000 0.484 177 V N 4.742 124.247 119.914 -0.682 0.000 2.495 177 V HA 0.504 4.115 4.120 -0.847 0.000 0.298 177 V C -0.324 175.507 176.094 -0.439 0.000 1.031 177 V CA -0.598 61.413 62.300 -0.481 0.000 0.871 177 V CB 1.588 33.226 31.823 -0.309 0.000 0.988 177 V HN 0.789 nan 8.190 nan 0.000 0.432 178 I N 5.101 125.439 120.570 -0.387 0.000 2.362 178 I HA 0.472 4.134 4.170 -0.847 0.000 0.289 178 I C -0.535 175.416 176.117 -0.278 0.000 0.994 178 I CA -0.314 60.797 61.300 -0.316 0.000 1.158 178 I CB 1.626 39.512 38.000 -0.190 0.000 1.315 178 I HN 0.525 nan 8.210 nan 0.000 0.451 179 M N 8.043 127.466 119.600 -0.295 0.000 2.072 179 M HA 0.475 4.447 4.480 -0.847 0.000 0.331 179 M C -0.863 175.330 176.300 -0.178 0.000 1.004 179 M CA -0.257 54.925 55.300 -0.196 0.000 0.952 179 M CB 1.459 33.984 32.600 -0.124 0.000 1.511 179 M HN 0.330 nan 8.290 nan 0.000 0.422 180 I N 2.504 123.007 120.570 -0.111 0.000 2.337 180 I HA 0.320 3.982 4.170 -0.847 0.000 0.285 180 I C 0.323 176.441 176.117 0.001 0.000 1.041 180 I CA -0.475 60.828 61.300 0.004 0.000 1.199 180 I CB 0.744 38.782 38.000 0.062 0.000 1.370 180 I HN 0.615 nan 8.210 nan 0.000 0.470 181 S N 4.223 119.937 115.700 0.024 0.000 2.654 181 S HA 0.382 4.344 4.470 -0.847 0.000 0.283 181 S C 0.442 175.050 174.600 0.013 0.000 1.180 181 S CA -0.684 57.526 58.200 0.016 0.000 1.021 181 S CB 1.728 64.949 63.200 0.034 0.000 1.018 181 S HN 0.609 nan 8.310 nan 0.000 0.532 182 N N 0.356 119.059 118.700 0.005 0.000 2.415 182 N HA 0.007 4.238 4.740 -0.847 0.000 0.174 182 N C -0.576 174.943 175.510 0.015 0.000 1.048 182 N CA 0.272 53.321 53.050 -0.001 0.000 0.895 182 N CB 0.047 38.524 38.487 -0.017 0.000 1.036 182 N HN 0.714 nan 8.380 nan 0.000 0.449 183 D N 1.210 121.633 120.400 0.039 0.000 2.295 183 D HA 0.154 4.285 4.640 -0.847 0.000 0.248 183 D C 1.315 177.653 176.300 0.064 0.000 1.154 183 D CA -0.205 53.838 54.000 0.072 0.000 0.857 183 D CB 1.052 41.943 40.800 0.151 0.000 1.117 183 D HN 0.041 nan 8.370 nan 0.000 0.468 184 I N 2.940 123.533 120.570 0.037 0.000 2.202 184 I HA -0.202 3.460 4.170 -0.847 0.000 0.242 184 I C 1.630 177.725 176.117 -0.036 0.000 1.091 184 I CA 0.448 61.757 61.300 0.014 0.000 1.368 184 I CB -0.188 37.819 38.000 0.013 0.000 1.058 184 I HN 0.414 nan 8.210 nan 0.000 0.410 185 N N 1.200 119.852 118.700 -0.081 0.000 2.617 185 N HA -0.080 4.152 4.740 -0.847 0.000 0.198 185 N C 1.483 176.705 175.510 -0.481 0.000 1.317 185 N CA 0.296 53.202 53.050 -0.241 0.000 0.892 185 N CB 0.212 38.542 38.487 -0.262 0.000 1.041 185 N HN 0.184 nan 8.380 nan 0.000 0.450 186 V N 0.699 120.477 119.914 -0.227 0.000 3.330 186 V HA -0.164 3.447 4.120 -0.847 0.000 0.273 186 V C 1.997 177.999 176.094 -0.152 0.000 1.179 186 V CA 1.334 63.569 62.300 -0.110 0.000 1.174 186 V CB -0.442 31.427 31.823 0.077 0.000 0.794 186 V HN 0.283 nan 8.190 nan 0.000 0.527 187 R N -0.374 120.001 120.500 -0.208 0.000 2.080 187 R HA -0.030 3.802 4.340 -0.847 0.000 0.222 187 R C 1.814 178.015 176.300 -0.164 0.000 1.107 187 R CA 1.384 57.407 56.100 -0.127 0.000 0.980 187 R CB -0.288 29.959 30.300 -0.088 0.000 0.879 187 R HN 0.496 nan 8.270 nan 0.000 0.439 188 D N 0.119 120.332 120.400 -0.313 0.000 2.351 188 D HA -0.152 3.980 4.640 -0.847 0.000 0.216 188 D C 1.000 177.228 176.300 -0.120 0.000 0.968 188 D CA 1.143 54.997 54.000 -0.244 0.000 0.899 188 D CB -0.051 40.569 40.800 -0.299 0.000 0.907 188 D HN 0.320 nan 8.370 nan 0.000 0.514 189 Y N -0.237 120.056 120.300 -0.012 0.000 2.511 189 Y HA 0.261 4.303 4.550 -0.846 0.000 0.279 189 Y C 1.158 177.048 175.900 -0.016 0.000 1.157 189 Y CA -0.159 57.931 58.100 -0.016 0.000 1.300 189 Y CB -0.360 38.089 38.460 -0.019 0.000 1.052 189 Y HN -0.107 nan 8.280 nan 0.000 0.529 190 M N 0.654 120.303 119.600 0.081 0.000 2.238 190 M HA 0.204 4.175 4.480 -0.847 0.000 0.350 190 M C 0.067 176.377 176.300 0.016 0.000 1.138 190 M CA -0.357 54.971 55.300 0.046 0.000 1.040 190 M CB 1.745 34.362 32.600 0.029 0.000 1.639 190 M HN 0.048 nan 8.290 nan 0.000 0.451 191 E N 3.319 123.522 120.200 0.005 0.000 2.404 191 E HA 0.029 3.871 4.350 -0.847 0.000 0.261 191 E C -1.740 174.839 176.600 -0.036 0.000 1.074 191 E CA -1.400 54.986 56.400 -0.024 0.000 0.917 191 E CB 0.917 30.586 29.700 -0.050 0.000 0.965 191 E HN 0.329 nan 8.360 nan 0.000 0.433 192 P HA -0.215 nan 4.420 nan 0.000 0.214 192 P C 0.695 177.960 177.300 -0.059 0.000 1.163 192 P CA 1.551 64.624 63.100 -0.045 0.000 0.889 192 P CB 0.115 31.785 31.700 -0.050 0.000 0.790 193 R N -0.474 119.943 120.500 -0.138 0.000 2.179 193 R HA -0.193 3.639 4.340 -0.847 0.000 0.238 193 R C 2.121 178.401 176.300 -0.032 0.000 1.119 193 R CA 2.425 58.379 56.100 -0.244 0.000 0.915 193 R CB -1.888 28.005 30.300 -0.677 0.000 0.870 193 R HN 0.101 nan 8.270 nan 0.000 0.432 194 V N 0.981 120.894 119.914 -0.002 0.000 2.233 194 V HA -0.255 3.357 4.120 -0.847 0.000 0.247 194 V C 2.311 178.456 176.094 0.085 0.000 1.050 194 V CA 1.855 64.227 62.300 0.120 0.000 1.010 194 V CB -0.755 31.111 31.823 0.070 0.000 0.637 194 V HN 0.218 nan 8.190 nan 0.000 0.444 195 L N 0.747 121.993 121.223 0.039 0.000 2.012 195 L HA -0.160 3.672 4.340 -0.847 0.000 0.210 195 L C 2.818 179.709 176.870 0.036 0.000 1.073 195 L CA 2.336 57.193 54.840 0.028 0.000 0.748 195 L CB -0.980 41.084 42.059 0.008 0.000 0.891 195 L HN 0.517 nan 8.230 nan 0.000 0.431 196 S N -0.995 114.727 115.700 0.037 0.000 2.351 196 S HA -0.206 3.756 4.470 -0.847 0.000 0.220 196 S C 1.974 176.613 174.600 0.065 0.000 1.035 196 S CA 1.834 60.060 58.200 0.043 0.000 1.031 196 S CB -0.781 62.441 63.200 0.037 0.000 0.928 196 S HN 0.642 nan 8.310 nan 0.000 0.433 197 S N 0.754 116.517 115.700 0.105 0.000 2.786 197 S HA 0.253 4.215 4.470 -0.847 0.000 0.223 197 S C 0.112 174.749 174.600 0.063 0.000 0.956 197 S CA -0.529 57.733 58.200 0.102 0.000 0.961 197 S CB -0.663 62.639 63.200 0.170 0.000 0.784 197 S HN 0.448 nan 8.310 nan 0.000 0.519 198 L N 1.752 123.007 121.223 0.055 0.000 2.360 198 L HA 0.795 4.627 4.340 -0.847 0.000 0.271 198 L C 0.753 177.647 176.870 0.041 0.000 1.057 198 L CA -0.137 54.725 54.840 0.037 0.000 0.803 198 L CB 0.977 43.057 42.059 0.035 0.000 1.207 198 L HN 0.254 nan 8.230 nan 0.000 0.445 199 G N 2.666 111.492 108.800 0.043 0.000 2.508 199 G HA2 0.461 3.913 3.960 -0.847 0.000 0.278 199 G HA3 0.461 3.913 3.960 -0.847 0.000 0.278 199 G C -2.637 172.309 174.900 0.077 0.000 1.389 199 G CA -1.012 44.130 45.100 0.070 0.000 1.050 199 G HN 0.560 nan 8.290 nan 0.000 0.522 200 P HA 0.269 nan 4.420 nan 0.000 0.275 200 P C -0.617 176.761 177.300 0.131 0.000 1.228 200 P CA -0.202 62.956 63.100 0.096 0.000 0.786 200 P CB 1.219 32.973 31.700 0.091 0.000 0.927 201 S N 0.834 116.606 115.700 0.121 0.000 2.480 201 S HA 0.443 4.404 4.470 -0.847 0.000 0.286 201 S C -0.207 174.504 174.600 0.185 0.000 1.180 201 S CA -0.708 57.589 58.200 0.161 0.000 1.075 201 S CB 0.667 63.935 63.200 0.114 0.000 0.996 201 S HN 0.169 nan 8.310 nan 0.000 0.487 202 V N 3.572 123.665 119.914 0.299 0.000 2.334 202 V HA 0.437 4.049 4.120 -0.847 0.000 0.281 202 V C -0.398 175.823 176.094 0.212 0.000 1.016 202 V CA -0.654 61.768 62.300 0.204 0.000 0.832 202 V CB 0.443 32.384 31.823 0.196 0.000 0.999 202 V HN 0.796 nan 8.190 nan 0.000 0.439 203 I N 4.945 125.571 120.570 0.093 0.000 2.315 203 I HA 0.378 4.040 4.170 -0.847 0.000 0.291 203 I C -0.562 175.612 176.117 0.096 0.000 1.006 203 I CA -0.141 61.251 61.300 0.153 0.000 1.265 203 I CB 0.930 38.979 38.000 0.081 0.000 1.387 203 I HN 0.406 nan 8.210 nan 0.000 0.475 204 F N 6.078 125.991 119.950 -0.061 0.000 2.423 204 F HA 0.295 4.315 4.527 -0.846 0.000 0.356 204 F C 0.835 176.574 175.800 -0.101 0.000 1.170 204 F CA -0.803 57.139 58.000 -0.098 0.000 1.163 204 F CB -0.132 38.822 39.000 -0.076 0.000 1.318 204 F HN 0.306 nan 8.300 nan 0.000 0.569 205 K N 4.634 125.019 120.400 -0.025 0.000 2.448 205 K HA 0.141 3.952 4.320 -0.847 0.000 0.278 205 K C -2.148 174.377 176.600 -0.124 0.000 1.009 205 K CA -1.417 54.833 56.287 -0.061 0.000 0.995 205 K CB 0.245 32.688 32.500 -0.094 0.000 0.917 205 K HN 0.227 nan 8.250 nan 0.000 0.481 206 P HA -0.058 nan 4.420 nan 0.000 0.270 206 P C -0.890 176.361 177.300 -0.081 0.000 1.223 206 P CA 0.146 63.244 63.100 -0.004 0.000 0.785 206 P CB 0.286 32.020 31.700 0.057 0.000 0.923 207 Y N 0.151 120.432 120.300 -0.031 0.000 2.379 207 Y HA 0.176 4.218 4.550 -0.847 0.000 0.337 207 Y C 1.414 177.255 175.900 -0.098 0.000 1.238 207 Y CA -0.116 57.919 58.100 -0.108 0.000 1.405 207 Y CB 0.167 38.562 38.460 -0.109 0.000 1.310 207 Y HN 0.401 nan 8.280 nan 0.000 0.569 208 D N 0.287 120.683 120.400 -0.006 0.000 2.478 208 D HA 0.392 4.524 4.640 -0.847 0.000 0.263 208 D C 0.810 177.107 176.300 -0.004 0.000 1.153 208 D CA -0.346 53.646 54.000 -0.013 0.000 1.038 208 D CB 0.570 41.344 40.800 -0.043 0.000 1.120 208 D HN 0.529 nan 8.370 nan 0.000 0.564 209 A N -0.297 122.524 122.820 0.001 0.000 1.908 209 A HA -0.234 3.578 4.320 -0.847 0.000 0.218 209 A C 1.942 179.543 177.584 0.029 0.000 1.181 209 A CA 1.685 53.729 52.037 0.011 0.000 0.627 209 A CB -0.946 18.062 19.000 0.013 0.000 0.818 209 A HN 0.696 nan 8.150 nan 0.000 0.445 210 E N -0.674 119.543 120.200 0.027 0.000 2.077 210 E HA -0.229 3.613 4.350 -0.847 0.000 0.193 210 E C 2.355 179.017 176.600 0.103 0.000 0.989 210 E CA 1.362 57.804 56.400 0.070 0.000 0.800 210 E CB -0.166 29.573 29.700 0.064 0.000 0.746 210 E HN 0.744 nan 8.360 nan 0.000 0.452 211 Q N 0.396 120.154 119.800 -0.070 0.000 2.020 211 Q HA -0.165 3.667 4.340 -0.847 0.000 0.202 211 Q C 2.429 178.479 176.000 0.083 0.000 0.982 211 Q CA 1.156 56.764 55.803 -0.325 0.000 0.838 211 Q CB -0.116 28.098 28.738 -0.873 0.000 0.899 211 Q HN 0.292 nan 8.270 nan 0.000 0.423 212 L N 0.785 122.029 121.223 0.035 0.000 2.012 212 L HA -0.255 3.576 4.340 -0.847 0.000 0.210 212 L C 2.611 179.537 176.870 0.093 0.000 1.073 212 L CA 1.467 56.321 54.840 0.024 0.000 0.748 212 L CB -0.560 41.485 42.059 -0.023 0.000 0.891 212 L HN 0.232 nan 8.230 nan 0.000 0.431 213 K N -0.110 120.364 120.400 0.122 0.000 2.147 213 K HA -0.242 3.569 4.320 -0.847 0.000 0.205 213 K C 2.194 178.913 176.600 0.199 0.000 1.049 213 K CA 1.513 57.880 56.287 0.134 0.000 0.936 213 K CB -0.151 32.429 32.500 0.132 0.000 0.722 213 K HN 0.140 nan 8.250 nan 0.000 0.446 214 F N 1.735 121.779 119.950 0.156 0.000 2.098 214 F HA -0.102 3.917 4.527 -0.847 0.000 0.294 214 F C 1.808 177.728 175.800 0.199 0.000 1.107 214 F CA 1.239 59.355 58.000 0.193 0.000 1.234 214 F CB -0.201 38.980 39.000 0.301 0.000 1.002 214 F HN -0.082 nan 8.300 nan 0.000 0.472 215 I N 0.349 121.089 120.570 0.283 0.000 2.091 215 I HA -0.381 3.281 4.170 -0.847 0.000 0.239 215 I C 2.484 178.676 176.117 0.125 0.000 1.061 215 I CA 1.823 63.240 61.300 0.196 0.000 1.317 215 I CB -0.940 37.206 38.000 0.243 0.000 1.031 215 I HN 0.226 nan 8.210 nan 0.000 0.401 216 L N 0.237 121.505 121.223 0.076 0.000 2.021 216 L HA -0.293 3.538 4.340 -0.847 0.000 0.215 216 L C 2.754 179.603 176.870 -0.035 0.000 1.074 216 L CA 1.865 56.716 54.840 0.018 0.000 0.760 216 L CB -0.632 41.409 42.059 -0.029 0.000 0.889 216 L HN 0.271 nan 8.230 nan 0.000 0.433 217 S N -1.016 114.632 115.700 -0.087 0.000 2.442 217 S HA -0.155 3.806 4.470 -0.847 0.000 0.236 217 S C 2.083 176.539 174.600 -0.239 0.000 1.007 217 S CA 1.065 59.173 58.200 -0.153 0.000 0.965 217 S CB -0.057 63.089 63.200 -0.090 0.000 0.773 217 S HN 0.220 nan 8.310 nan 0.000 0.504 218 K N 0.244 120.483 120.400 -0.268 0.000 2.021 218 K HA 0.054 3.865 4.320 -0.847 0.000 0.205 218 K C 1.791 178.413 176.600 0.038 0.000 1.047 218 K CA 1.273 57.415 56.287 -0.242 0.000 0.943 218 K CB -0.928 31.372 32.500 -0.333 0.000 0.725 218 K HN 0.479 nan 8.250 nan 0.000 0.439 219 Y N 1.358 121.717 120.300 0.099 0.000 2.128 219 Y HA -0.249 3.793 4.550 -0.847 0.000 0.284 219 Y C 2.374 178.303 175.900 0.049 0.000 1.154 219 Y CA 1.701 59.859 58.100 0.097 0.000 1.149 219 Y CB -0.639 37.677 38.460 -0.240 0.000 0.976 219 Y HN 0.116 nan 8.280 nan 0.000 0.505 220 A N -0.216 122.586 122.820 -0.029 0.000 1.917 220 A HA -0.304 3.507 4.320 -0.847 0.000 0.219 220 A C 2.113 179.481 177.584 -0.360 0.000 1.182 220 A CA 2.157 53.940 52.037 -0.423 0.000 0.633 220 A CB -0.772 17.606 19.000 -1.036 0.000 0.819 220 A HN 0.562 nan 8.150 nan 0.000 0.448 221 E N -1.579 118.474 120.200 -0.245 0.000 2.028 221 E HA -0.179 3.663 4.350 -0.847 0.000 0.191 221 E C 1.828 178.324 176.600 -0.174 0.000 0.988 221 E CA 1.637 57.908 56.400 -0.214 0.000 0.799 221 E CB -0.229 29.192 29.700 -0.465 0.000 0.755 221 E HN 0.765 nan 8.360 nan 0.000 0.447 222 Y N -0.496 119.826 120.300 0.037 0.000 2.114 222 Y HA -0.020 4.022 4.550 -0.847 0.000 0.284 222 Y C 2.408 178.397 175.900 0.148 0.000 1.119 222 Y CA 1.279 59.425 58.100 0.076 0.000 1.108 222 Y CB -1.021 37.475 38.460 0.060 0.000 0.995 222 Y HN 0.121 nan 8.280 nan 0.000 0.491 223 G N 0.227 109.319 108.800 0.487 0.000 2.414 223 G HA2 -0.083 3.369 3.960 -0.847 0.000 0.215 223 G HA3 -0.083 3.369 3.960 -0.847 0.000 0.215 223 G C 0.908 175.868 174.900 0.100 0.000 1.188 223 G CA 0.434 45.711 45.100 0.294 0.000 0.783 223 G HN 0.095 nan 8.290 nan 0.000 0.537 224 L N -0.129 121.215 121.223 0.202 0.000 2.540 224 L HA 0.336 4.168 4.340 -0.847 0.000 0.215 224 L C 0.087 177.073 176.870 0.193 0.000 1.204 224 L CA -0.544 54.398 54.840 0.170 0.000 0.841 224 L CB 0.450 42.635 42.059 0.210 0.000 1.420 224 L HN 0.024 nan 8.230 nan 0.000 0.519 225 I N 0.770 121.476 120.570 0.226 0.000 2.466 225 I HA 0.193 3.855 4.170 -0.847 0.000 0.289 225 I C -0.027 176.158 176.117 0.114 0.000 1.026 225 I CA -0.733 60.654 61.300 0.145 0.000 1.078 225 I CB 1.567 39.606 38.000 0.066 0.000 1.249 225 I HN 0.528 nan 8.210 nan 0.000 0.429 226 K N 3.835 124.257 120.400 0.036 0.000 2.543 226 K HA 0.157 3.969 4.320 -0.847 0.000 0.279 226 K C 1.112 177.601 176.600 -0.186 0.000 1.001 226 K CA 1.616 57.821 56.287 -0.137 0.000 1.088 226 K CB 0.269 32.714 32.500 -0.092 0.000 0.863 226 K HN 0.927 nan 8.250 nan 0.000 0.488 227 G N 2.052 110.649 108.800 -0.339 0.000 2.475 227 G HA2 -0.374 3.077 3.960 -0.847 0.000 0.209 227 G HA3 -0.374 3.077 3.960 -0.847 0.000 0.209 227 G C 0.968 175.747 174.900 -0.202 0.000 1.127 227 G CA 0.490 45.453 45.100 -0.229 0.000 0.681 227 G HN 0.759 nan 8.290 nan 0.000 0.517 228 T N -0.639 113.839 114.554 -0.128 0.000 2.929 228 T HA 0.165 4.007 4.350 -0.847 0.000 0.271 228 T C 1.022 175.752 174.700 0.051 0.000 1.085 228 T CA 1.736 63.827 62.100 -0.015 0.000 1.125 228 T CB -0.397 68.504 68.868 0.055 0.000 0.874 228 T HN 1.524 nan 8.240 nan 0.000 0.494 229 Y N 1.457 121.759 120.300 0.003 0.000 2.328 229 Y HA 0.685 4.726 4.550 -0.847 0.000 0.336 229 Y C -0.276 175.631 175.900 0.013 0.000 0.960 229 Y CA -2.623 55.485 58.100 0.014 0.000 1.134 229 Y CB 0.946 39.428 38.460 0.035 0.000 1.166 229 Y HN 0.038 nan 8.280 nan 0.000 0.464 230 D N 1.162 121.611 120.400 0.082 0.000 2.430 230 D HA 0.106 4.238 4.640 -0.847 0.000 0.285 230 D C 0.052 176.428 176.300 0.127 0.000 1.210 230 D CA 0.042 54.065 54.000 0.037 0.000 1.080 230 D CB 0.466 41.274 40.800 0.014 0.000 1.134 230 D HN 0.582 nan 8.370 nan 0.000 0.562 231 D N -2.106 118.345 120.400 0.086 0.000 2.394 231 D HA -0.074 4.058 4.640 -0.847 0.000 0.226 231 D C 1.669 178.026 176.300 0.095 0.000 0.990 231 D CA 0.734 54.796 54.000 0.104 0.000 0.902 231 D CB -0.017 40.830 40.800 0.078 0.000 1.038 231 D HN 0.586 nan 8.370 nan 0.000 0.499 232 E N 0.235 120.475 120.200 0.067 0.000 2.110 232 E HA -0.162 3.680 4.350 -0.847 0.000 0.193 232 E C 1.847 178.501 176.600 0.089 0.000 0.988 232 E CA 1.167 57.602 56.400 0.059 0.000 0.804 232 E CB -0.164 29.544 29.700 0.014 0.000 0.745 232 E HN 0.373 nan 8.360 nan 0.000 0.458 233 I N 0.824 121.450 120.570 0.093 0.000 2.353 233 I HA -0.210 3.452 4.170 -0.847 0.000 0.248 233 I C 2.414 178.641 176.117 0.183 0.000 1.119 233 I CA 0.610 61.995 61.300 0.142 0.000 1.417 233 I CB -0.228 37.841 38.000 0.115 0.000 1.078 233 I HN 0.166 nan 8.210 nan 0.000 0.421 234 L N 0.204 121.512 121.223 0.143 0.000 2.042 234 L HA -0.205 3.626 4.340 -0.847 0.000 0.210 234 L C 2.724 179.659 176.870 0.108 0.000 1.076 234 L CA 1.411 56.316 54.840 0.109 0.000 0.749 234 L CB -0.658 41.463 42.059 0.104 0.000 0.893 234 L HN 0.247 nan 8.230 nan 0.000 0.432 235 S N -0.988 114.786 115.700 0.124 0.000 2.383 235 S HA -0.245 3.716 4.470 -0.847 0.000 0.229 235 S C 1.835 176.521 174.600 0.144 0.000 1.030 235 S CA 1.275 59.545 58.200 0.117 0.000 1.002 235 S CB -0.491 62.775 63.200 0.111 0.000 0.829 235 S HN 0.356 nan 8.310 nan 0.000 0.467 236 Y N 2.175 122.486 120.300 0.017 0.000 2.097 236 Y HA -0.130 3.912 4.550 -0.847 0.000 0.282 236 Y C 1.937 177.828 175.900 -0.014 0.000 1.152 236 Y CA 0.921 59.023 58.100 0.005 0.000 1.136 236 Y CB -0.671 37.796 38.460 0.012 0.000 0.975 236 Y HN 0.189 nan 8.280 nan 0.000 0.498 237 I N -0.282 120.270 120.570 -0.030 0.000 2.202 237 I HA -0.309 3.353 4.170 -0.847 0.000 0.242 237 I C 2.682 178.714 176.117 -0.141 0.000 1.091 237 I CA 1.241 62.451 61.300 -0.150 0.000 1.368 237 I CB -0.901 37.056 38.000 -0.071 0.000 1.058 237 I HN 0.240 nan 8.210 nan 0.000 0.410 238 A N 0.950 123.732 122.820 -0.065 0.000 1.892 238 A HA -0.251 3.560 4.320 -0.847 0.000 0.218 238 A C 2.566 180.113 177.584 -0.062 0.000 1.188 238 A CA 2.215 54.224 52.037 -0.048 0.000 0.631 238 A CB -1.027 17.976 19.000 0.005 0.000 0.822 238 A HN 0.450 nan 8.150 nan 0.000 0.447 239 A N -0.016 122.770 122.820 -0.057 0.000 1.873 239 A HA -0.154 3.658 4.320 -0.847 0.000 0.218 239 A C 2.153 179.655 177.584 -0.137 0.000 1.193 239 A CA 1.695 53.692 52.037 -0.065 0.000 0.629 239 A CB -0.715 18.268 19.000 -0.028 0.000 0.826 239 A HN 0.526 nan 8.150 nan 0.000 0.447 240 I N -0.060 120.369 120.570 -0.235 0.000 2.058 240 I HA -0.305 3.357 4.170 -0.847 0.000 0.235 240 I C 2.816 178.741 176.117 -0.319 0.000 1.053 240 I CA 1.719 62.838 61.300 -0.301 0.000 1.313 240 I CB -0.708 37.054 38.000 -0.396 0.000 1.039 240 I HN 0.352 nan 8.210 nan 0.000 0.396 241 S N 1.268 116.790 115.700 -0.296 0.000 2.444 241 S HA -0.323 3.638 4.470 -0.847 0.000 0.225 241 S C 2.253 176.770 174.600 -0.139 0.000 1.042 241 S CA 1.456 59.489 58.200 -0.278 0.000 1.132 241 S CB -1.070 62.084 63.200 -0.078 0.000 1.099 241 S HN 0.576 nan 8.310 nan 0.000 0.417 242 A N 2.128 124.928 122.820 -0.034 0.000 1.968 242 A HA -0.251 3.560 4.320 -0.847 0.000 0.227 242 A C 1.093 178.695 177.584 0.030 0.000 1.381 242 A CA 1.685 53.736 52.037 0.023 0.000 0.697 242 A CB -0.840 18.163 19.000 0.005 0.000 0.836 242 A HN 0.423 nan 8.150 nan 0.000 0.497 243 K N 1.131 121.516 120.400 -0.025 0.000 2.383 243 K HA 0.170 3.982 4.320 -0.847 0.000 0.286 243 K C -0.205 176.409 176.600 0.024 0.000 1.051 243 K CA -0.293 55.987 56.287 -0.012 0.000 0.974 243 K CB 0.443 32.921 32.500 -0.038 0.000 0.968 243 K HN 0.313 nan 8.250 nan 0.000 0.475 244 E N 2.171 122.403 120.200 0.052 0.000 1.701 244 E HA -0.250 3.592 4.350 -0.847 0.000 0.353 244 E C 0.406 177.121 176.600 0.192 0.000 0.620 244 E CA 1.212 57.665 56.400 0.089 0.000 1.322 244 E CB -0.477 29.257 29.700 0.056 0.000 0.440 244 E HN 0.739 nan 8.360 nan 0.000 0.397 245 H N 0.213 119.287 119.070 0.005 0.000 1.847 245 H HA -0.007 4.041 4.556 -0.847 0.000 0.115 245 H C 1.248 176.587 175.328 0.019 0.000 1.293 245 H CA 0.875 56.926 56.048 0.005 0.000 0.492 245 H CB -0.415 29.339 29.762 -0.013 0.000 0.349 245 H HN 0.582 nan 8.280 nan 0.000 0.206 246 G N 1.800 110.699 108.800 0.164 0.000 2.609 246 G HA2 -0.326 3.126 3.960 -0.847 0.000 0.288 246 G HA3 -0.326 3.126 3.960 -0.847 0.000 0.288 246 G C -0.497 174.482 174.900 0.132 0.000 1.211 246 G CA 1.021 46.202 45.100 0.135 0.000 0.963 246 G HN 0.821 nan 8.290 nan 0.000 0.541 247 D N -0.110 120.336 120.400 0.077 0.000 4.812 247 D HA 0.164 4.296 4.640 -0.847 0.000 0.234 247 D C 0.979 177.265 176.300 -0.024 0.000 1.107 247 D CA 1.644 55.648 54.000 0.007 0.000 1.299 247 D CB -0.860 39.874 40.800 -0.110 0.000 0.750 247 D HN 1.664 nan 8.370 nan 0.000 0.391 248 A N 4.919 127.685 122.820 -0.090 0.000 2.140 248 A HA 0.056 3.867 4.320 -0.847 0.000 0.209 248 A C 2.153 179.595 177.584 -0.237 0.000 1.181 248 A CA 0.936 52.833 52.037 -0.233 0.000 0.824 248 A CB 0.153 18.917 19.000 -0.394 0.000 0.879 248 A HN 0.566 nan 8.150 nan 0.000 0.480 249 R N 0.252 120.646 120.500 -0.176 0.000 2.092 249 R HA -0.100 3.732 4.340 -0.847 0.000 0.231 249 R C 2.178 178.357 176.300 -0.201 0.000 1.119 249 R CA 1.726 57.709 56.100 -0.195 0.000 0.970 249 R CB -0.140 30.090 30.300 -0.118 0.000 0.864 249 R HN 0.527 nan 8.270 nan 0.000 0.440 250 K N 0.012 120.310 120.400 -0.171 0.000 1.984 250 K HA -0.111 3.700 4.320 -0.847 0.000 0.209 250 K C 1.977 178.394 176.600 -0.304 0.000 1.046 250 K CA 1.420 57.540 56.287 -0.278 0.000 0.934 250 K CB -0.229 32.157 32.500 -0.190 0.000 0.717 250 K HN 0.162 nan 8.250 nan 0.000 0.438 251 A N 0.817 123.500 122.820 -0.228 0.000 1.896 251 A HA -0.219 3.593 4.320 -0.847 0.000 0.220 251 A C 2.298 179.699 177.584 -0.304 0.000 1.206 251 A CA 2.338 54.235 52.037 -0.234 0.000 0.647 251 A CB -1.086 17.793 19.000 -0.203 0.000 0.828 251 A HN 0.225 nan 8.150 nan 0.000 0.455 252 V N 0.271 119.936 119.914 -0.415 0.000 2.261 252 V HA -0.232 3.379 4.120 -0.847 0.000 0.246 252 V C 2.328 178.151 176.094 -0.451 0.000 1.047 252 V CA 2.344 64.267 62.300 -0.629 0.000 1.015 252 V CB -1.038 30.208 31.823 -0.961 0.000 0.642 252 V HN 0.696 nan 8.190 nan 0.000 0.446 253 N N -0.494 118.012 118.700 -0.324 0.000 2.520 253 N HA -0.056 4.175 4.740 -0.847 0.000 0.185 253 N C 1.557 177.033 175.510 -0.056 0.000 1.068 253 N CA 0.681 53.654 53.050 -0.128 0.000 0.911 253 N CB -0.104 38.351 38.487 -0.052 0.000 0.961 253 N HN 0.439 nan 8.380 nan 0.000 0.446 254 L N -0.544 120.567 121.223 -0.187 0.000 2.102 254 L HA -0.016 3.815 4.340 -0.847 0.000 0.202 254 L C 2.001 178.845 176.870 -0.043 0.000 1.076 254 L CA 0.552 55.291 54.840 -0.167 0.000 0.761 254 L CB -0.324 41.590 42.059 -0.243 0.000 0.921 254 L HN 0.237 nan 8.230 nan 0.000 0.444 255 L N -0.673 120.517 121.223 -0.055 0.000 2.021 255 L HA -0.332 3.500 4.340 -0.847 0.000 0.215 255 L C 2.396 179.362 176.870 0.160 0.000 1.074 255 L CA 1.975 56.829 54.840 0.023 0.000 0.760 255 L CB -0.596 41.434 42.059 -0.048 0.000 0.889 255 L HN 0.138 nan 8.230 nan 0.000 0.433 256 F N 0.531 120.493 119.950 0.020 0.000 2.095 256 F HA -0.239 3.779 4.527 -0.848 0.000 0.298 256 F C 2.561 178.407 175.800 0.075 0.000 1.104 256 F CA 1.679 59.755 58.000 0.127 0.000 1.232 256 F CB -0.441 38.647 39.000 0.147 0.000 0.987 256 F HN 0.095 nan 8.300 nan 0.000 0.475 257 R N 0.489 121.029 120.500 0.067 0.000 2.088 257 R HA -0.158 3.674 4.340 -0.847 0.000 0.232 257 R C 2.375 178.666 176.300 -0.014 0.000 1.136 257 R CA 1.562 57.654 56.100 -0.014 0.000 0.926 257 R CB -1.767 28.566 30.300 0.055 0.000 0.837 257 R HN 0.346 nan 8.270 nan 0.000 0.429 258 A N 1.485 124.331 122.820 0.044 0.000 2.032 258 A HA -0.120 3.691 4.320 -0.847 0.000 0.221 258 A C 2.414 179.986 177.584 -0.019 0.000 1.165 258 A CA 1.908 53.991 52.037 0.076 0.000 0.645 258 A CB -0.532 18.535 19.000 0.111 0.000 0.807 258 A HN 0.464 nan 8.150 nan 0.000 0.453 259 A N -0.997 121.809 122.820 -0.024 0.000 1.832 259 A HA -0.153 3.659 4.320 -0.847 0.000 0.214 259 A C 2.090 179.584 177.584 -0.151 0.000 1.200 259 A CA 1.521 53.520 52.037 -0.062 0.000 0.610 259 A CB -0.640 18.383 19.000 0.038 0.000 0.842 259 A HN 0.478 nan 8.150 nan 0.000 0.444 260 Q N 0.038 119.682 119.800 -0.260 0.000 2.028 260 Q HA -0.265 3.567 4.340 -0.847 0.000 0.213 260 Q C 2.232 178.162 176.000 -0.117 0.000 1.017 260 Q CA 2.114 57.762 55.803 -0.259 0.000 0.875 260 Q CB -0.959 27.591 28.738 -0.313 0.000 0.962 260 Q HN 0.728 nan 8.270 nan 0.000 0.413 261 L N 0.116 121.315 121.223 -0.040 0.000 2.013 261 L HA -0.173 3.659 4.340 -0.847 0.000 0.212 261 L C 2.185 179.103 176.870 0.080 0.000 1.073 261 L CA 1.324 56.214 54.840 0.083 0.000 0.753 261 L CB -0.746 41.456 42.059 0.239 0.000 0.890 261 L HN 0.132 nan 8.230 nan 0.000 0.432 262 A N -0.801 121.919 122.820 -0.167 0.000 2.250 262 A HA 0.014 3.825 4.320 -0.847 0.000 0.208 262 A C 2.035 179.518 177.584 -0.168 0.000 1.254 262 A CA 0.543 52.299 52.037 -0.468 0.000 0.858 262 A CB -0.528 17.955 19.000 -0.862 0.000 0.820 262 A HN 0.345 nan 8.150 nan 0.000 0.484 263 S N -0.188 115.465 115.700 -0.078 0.000 2.603 263 S HA 0.049 4.011 4.470 -0.847 0.000 0.229 263 S C 1.909 176.497 174.600 -0.019 0.000 0.972 263 S CA 0.460 58.630 58.200 -0.051 0.000 0.935 263 S CB -0.195 62.976 63.200 -0.049 0.000 0.769 263 S HN 0.790 nan 8.310 nan 0.000 0.536 264 G N 2.259 111.065 108.800 0.009 0.000 2.877 264 G HA2 -0.122 3.330 3.960 -0.847 0.000 0.211 264 G HA3 -0.122 3.330 3.960 -0.847 0.000 0.211 264 G C 1.319 176.228 174.900 0.014 0.000 1.367 264 G CA 0.931 46.051 45.100 0.034 0.000 0.807 264 G HN 0.530 nan 8.290 nan 0.000 0.666 265 G N -0.296 108.513 108.800 0.015 0.000 2.456 265 G HA2 0.418 3.870 3.960 -0.847 0.000 0.213 265 G HA3 0.418 3.870 3.960 -0.847 0.000 0.213 265 G C 0.665 175.559 174.900 -0.010 0.000 1.215 265 G CA 1.098 46.201 45.100 0.004 0.000 0.805 265 G HN 1.056 nan 8.290 nan 0.000 0.537 266 G N -0.793 107.994 108.800 -0.021 0.000 2.667 266 G HA2 0.551 4.003 3.960 -0.847 0.000 0.298 266 G HA3 0.551 4.003 3.960 -0.847 0.000 0.298 266 G C -1.106 173.771 174.900 -0.038 0.000 1.377 266 G CA -0.798 44.286 45.100 -0.027 0.000 0.964 266 G HN 0.273 nan 8.290 nan 0.000 0.493 267 I N 0.798 121.358 120.570 -0.016 0.000 2.577 267 I HA 0.426 4.088 4.170 -0.847 0.000 0.300 267 I C -0.093 175.996 176.117 -0.047 0.000 0.990 267 I CA -0.819 60.473 61.300 -0.013 0.000 1.283 267 I CB 1.815 39.826 38.000 0.019 0.000 1.411 267 I HN 0.188 nan 8.210 nan 0.000 0.515 268 I N 5.061 125.604 120.570 -0.045 0.000 2.371 268 I HA 0.420 4.082 4.170 -0.847 0.000 0.282 268 I C 0.106 176.301 176.117 0.129 0.000 1.031 268 I CA -0.476 60.775 61.300 -0.081 0.000 1.180 268 I CB 0.449 38.395 38.000 -0.090 0.000 1.336 268 I HN 0.595 nan 8.210 nan 0.000 0.467 269 R N 3.643 124.345 120.500 0.336 0.000 2.705 269 R HA 0.323 4.155 4.340 -0.847 0.000 0.246 269 R C 1.313 177.675 176.300 0.104 0.000 1.142 269 R CA -0.891 55.296 56.100 0.144 0.000 1.114 269 R CB 1.329 31.679 30.300 0.083 0.000 1.256 269 R HN 0.446 nan 8.270 nan 0.000 0.536 270 K N 1.297 121.673 120.400 -0.041 0.000 2.160 270 K HA -0.235 3.577 4.320 -0.847 0.000 0.206 270 K C 1.028 177.679 176.600 0.085 0.000 1.047 270 K CA 1.828 58.081 56.287 -0.057 0.000 0.930 270 K CB 0.111 32.467 32.500 -0.240 0.000 0.720 270 K HN 0.473 nan 8.250 nan 0.000 0.450 271 E N 0.190 120.395 120.200 0.008 0.000 2.013 271 E HA -0.237 3.604 4.350 -0.847 0.000 0.202 271 E C 2.053 178.643 176.600 -0.018 0.000 1.018 271 E CA 1.615 57.985 56.400 -0.049 0.000 0.834 271 E CB -0.430 29.163 29.700 -0.178 0.000 0.770 271 E HN 0.482 nan 8.360 nan 0.000 0.459 272 H N 0.084 119.179 119.070 0.041 0.000 2.407 272 H HA -0.167 3.881 4.556 -0.848 0.000 0.293 272 H C 2.280 177.641 175.328 0.055 0.000 1.122 272 H CA 1.578 57.649 56.048 0.040 0.000 1.232 272 H CB -0.408 29.375 29.762 0.036 0.000 1.361 272 H HN 0.058 nan 8.280 nan 0.000 0.498 273 V N 0.910 120.951 119.914 0.211 0.000 2.255 273 V HA -0.186 3.426 4.120 -0.847 0.000 0.243 273 V C 2.186 178.340 176.094 0.100 0.000 1.038 273 V CA 1.828 64.227 62.300 0.164 0.000 1.008 273 V CB -0.398 31.588 31.823 0.272 0.000 0.645 273 V HN 0.273 nan 8.190 nan 0.000 0.449 274 D N 0.249 120.719 120.400 0.116 0.000 2.126 274 D HA -0.200 3.931 4.640 -0.847 0.000 0.190 274 D C 2.261 178.587 176.300 0.044 0.000 1.001 274 D CA 1.599 55.639 54.000 0.067 0.000 0.841 274 D CB -0.214 40.628 40.800 0.069 0.000 0.949 274 D HN 0.415 nan 8.370 nan 0.000 0.446 275 K N 0.293 120.716 120.400 0.038 0.000 2.009 275 K HA -0.081 3.731 4.320 -0.847 0.000 0.210 275 K C 2.200 178.831 176.600 0.051 0.000 1.049 275 K CA 1.186 57.492 56.287 0.032 0.000 0.929 275 K CB -0.263 32.244 32.500 0.012 0.000 0.714 275 K HN 0.059 nan 8.250 nan 0.000 0.440 276 A N 1.610 124.467 122.820 0.062 0.000 2.009 276 A HA -0.227 3.585 4.320 -0.847 0.000 0.222 276 A C 2.086 179.717 177.584 0.078 0.000 1.175 276 A CA 1.598 53.676 52.037 0.068 0.000 0.651 276 A CB -0.742 18.293 19.000 0.058 0.000 0.815 276 A HN 0.237 nan 8.150 nan 0.000 0.459 277 I N -1.372 119.231 120.570 0.054 0.000 2.235 277 I HA -0.155 3.507 4.170 -0.847 0.000 0.241 277 I C 2.379 178.564 176.117 0.113 0.000 1.085 277 I CA 0.981 62.318 61.300 0.061 0.000 1.378 277 I CB -0.478 37.527 38.000 0.009 0.000 1.076 277 I HN 0.161 nan 8.210 nan 0.000 0.415 278 V N 1.004 120.962 119.914 0.074 0.000 2.332 278 V HA -0.343 3.268 4.120 -0.847 0.000 0.248 278 V C 2.052 178.190 176.094 0.074 0.000 1.055 278 V CA 2.279 64.618 62.300 0.065 0.000 1.038 278 V CB -0.634 31.213 31.823 0.040 0.000 0.651 278 V HN 0.416 nan 8.190 nan 0.000 0.450 279 D N -1.742 118.705 120.400 0.079 0.000 2.239 279 D HA -0.246 3.885 4.640 -0.847 0.000 0.202 279 D C 1.825 178.191 176.300 0.111 0.000 0.993 279 D CA 1.551 55.598 54.000 0.078 0.000 0.874 279 D CB -0.066 40.781 40.800 0.079 0.000 0.922 279 D HN 0.662 nan 8.370 nan 0.000 0.464 280 Y N -0.025 120.282 120.300 0.010 0.000 2.343 280 Y HA 0.063 4.106 4.550 -0.845 0.000 0.294 280 Y C 1.980 177.885 175.900 0.009 0.000 1.122 280 Y CA 0.932 59.039 58.100 0.012 0.000 1.173 280 Y CB 0.015 38.484 38.460 0.015 0.000 1.077 280 Y HN -0.180 nan 8.280 nan 0.000 0.542 281 E N 0.585 120.851 120.200 0.110 0.000 2.106 281 E HA -0.198 3.644 4.350 -0.847 0.000 0.192 281 E C 1.780 178.350 176.600 -0.050 0.000 0.984 281 E CA 1.965 58.377 56.400 0.021 0.000 0.806 281 E CB -0.210 29.543 29.700 0.087 0.000 0.750 281 E HN 0.644 nan 8.360 nan 0.000 0.458 282 Q N -0.297 119.489 119.800 -0.024 0.000 2.250 282 Q HA 0.009 3.841 4.340 -0.847 0.000 0.200 282 Q C 1.985 177.949 176.000 -0.059 0.000 0.941 282 Q CA 1.035 56.818 55.803 -0.032 0.000 0.872 282 Q CB 0.012 28.745 28.738 -0.008 0.000 0.965 282 Q HN 0.406 nan 8.270 nan 0.000 0.480 283 E N 1.359 121.516 120.200 -0.071 0.000 2.268 283 E HA -0.207 3.634 4.350 -0.847 0.000 0.195 283 E C 2.017 178.534 176.600 -0.137 0.000 0.995 283 E CA 0.415 56.765 56.400 -0.083 0.000 0.836 283 E CB 0.135 29.800 29.700 -0.057 0.000 0.763 283 E HN 0.171 nan 8.360 nan 0.000 0.491 284 R N 0.569 120.940 120.500 -0.215 0.000 2.082 284 R HA -0.196 3.636 4.340 -0.847 0.000 0.234 284 R C 2.335 178.547 176.300 -0.146 0.000 1.136 284 R CA 1.533 57.487 56.100 -0.243 0.000 0.935 284 R CB -0.600 29.514 30.300 -0.309 0.000 0.842 284 R HN 0.271 nan 8.270 nan 0.000 0.430 285 L N 1.533 122.690 121.223 -0.111 0.000 2.081 285 L HA -0.183 3.649 4.340 -0.847 0.000 0.212 285 L C 2.250 179.069 176.870 -0.084 0.000 1.080 285 L CA 1.599 56.391 54.840 -0.081 0.000 0.754 285 L CB -0.404 41.621 42.059 -0.055 0.000 0.893 285 L HN 0.313 nan 8.230 nan 0.000 0.433 286 I N -0.791 119.729 120.570 -0.082 0.000 2.039 286 I HA -0.358 3.304 4.170 -0.847 0.000 0.233 286 I C 2.350 178.408 176.117 -0.098 0.000 1.040 286 I CA 1.884 63.136 61.300 -0.079 0.000 1.308 286 I CB -0.455 37.505 38.000 -0.066 0.000 1.035 286 I HN 0.272 nan 8.210 nan 0.000 0.392 287 E N 0.481 120.621 120.200 -0.100 0.000 2.268 287 E HA -0.147 3.694 4.350 -0.847 0.000 0.195 287 E C 2.134 178.659 176.600 -0.125 0.000 0.995 287 E CA 0.809 57.144 56.400 -0.109 0.000 0.836 287 E CB -0.069 29.575 29.700 -0.094 0.000 0.763 287 E HN 0.505 nan 8.360 nan 0.000 0.491 288 A N 0.384 123.132 122.820 -0.120 0.000 2.125 288 A HA -0.111 3.700 4.320 -0.847 0.000 0.219 288 A C 2.156 179.641 177.584 -0.165 0.000 1.156 288 A CA 1.000 52.962 52.037 -0.124 0.000 0.671 288 A CB 0.077 19.018 19.000 -0.097 0.000 0.794 288 A HN 0.135 nan 8.150 nan 0.000 0.459 289 V N -1.333 118.486 119.914 -0.158 0.000 3.048 289 V HA -0.039 3.572 4.120 -0.847 0.000 0.241 289 V C 2.100 178.065 176.094 -0.214 0.000 1.129 289 V CA 1.031 63.222 62.300 -0.180 0.000 1.128 289 V CB -0.207 31.534 31.823 -0.135 0.000 0.849 289 V HN 0.432 nan 8.190 nan 0.000 0.475 290 K N 1.367 121.652 120.400 -0.191 0.000 2.034 290 K HA -0.153 3.658 4.320 -0.847 0.000 0.214 290 K C 1.158 177.617 176.600 -0.234 0.000 1.051 290 K CA 1.807 57.970 56.287 -0.207 0.000 0.931 290 K CB -0.296 32.111 32.500 -0.155 0.000 0.715 290 K HN 0.431 nan 8.250 nan 0.000 0.446 291 A N 1.707 124.397 122.820 -0.217 0.000 2.923 291 A HA 0.322 4.134 4.320 -0.847 0.000 0.306 291 A C -0.840 176.559 177.584 -0.308 0.000 1.542 291 A CA -0.226 51.666 52.037 -0.241 0.000 1.225 291 A CB -0.083 18.809 19.000 -0.180 0.000 1.147 291 A HN 0.176 nan 8.150 nan 0.000 0.542 292 L N 3.318 124.320 121.223 -0.369 0.000 2.555 292 L HA 0.489 4.321 4.340 -0.847 0.000 0.264 292 L C -2.695 173.909 176.870 -0.442 0.000 0.972 292 L CA -1.696 52.888 54.840 -0.427 0.000 0.876 292 L CB 1.802 43.659 42.059 -0.336 0.000 1.216 292 L HN 0.202 nan 8.230 nan 0.000 0.415 293 P HA -0.072 nan 4.420 nan 0.000 0.266 293 P C 0.562 177.796 177.300 -0.111 0.000 1.162 293 P CA 0.604 63.428 63.100 -0.460 0.000 0.758 293 P CB 0.266 31.766 31.700 -0.332 0.000 0.774 294 F N 0.914 120.974 119.950 0.182 0.000 2.027 294 F HA -0.270 3.734 4.527 -0.872 0.000 0.297 294 F C 2.625 178.607 175.800 0.304 0.000 1.129 294 F CA 1.753 59.874 58.000 0.202 0.000 1.195 294 F CB -1.403 37.713 39.000 0.193 0.000 0.960 294 F HN 0.544 nan 8.300 nan 0.000 0.485 295 H N -1.567 117.776 119.070 0.456 0.000 2.422 295 H HA -0.174 3.884 4.556 -0.830 0.000 0.298 295 H C 2.191 177.693 175.328 0.290 0.000 1.098 295 H CA 1.716 57.999 56.048 0.391 0.000 1.315 295 H CB -0.435 29.544 29.762 0.361 0.000 1.382 295 H HN 0.292 nan 8.280 nan 0.000 0.523 296 Y N 1.461 121.890 120.300 0.215 0.000 2.081 296 Y HA -0.252 3.785 4.550 -0.855 0.000 0.280 296 Y C 2.645 178.586 175.900 0.068 0.000 1.163 296 Y CA 1.328 59.459 58.100 0.050 0.000 1.135 296 Y CB -0.293 38.116 38.460 -0.085 0.000 0.970 296 Y HN 0.037 nan 8.280 nan 0.000 0.498 297 K N 0.002 120.545 120.400 0.238 0.000 2.044 297 K HA -0.218 3.593 4.320 -0.847 0.000 0.210 297 K C 2.021 178.814 176.600 0.321 0.000 1.049 297 K CA 1.889 58.308 56.287 0.220 0.000 0.927 297 K CB -0.609 31.996 32.500 0.175 0.000 0.713 297 K HN 0.290 nan 8.250 nan 0.000 0.443 298 L N 0.311 121.741 121.223 0.345 0.000 2.042 298 L HA -0.221 3.611 4.340 -0.847 0.000 0.210 298 L C 2.628 179.726 176.870 0.380 0.000 1.076 298 L CA 1.221 56.255 54.840 0.324 0.000 0.749 298 L CB -0.718 41.506 42.059 0.275 0.000 0.893 298 L HN 0.252 nan 8.230 nan 0.000 0.432 299 A N 0.130 123.171 122.820 0.368 0.000 1.877 299 A HA -0.230 3.581 4.320 -0.847 0.000 0.216 299 A C 2.215 179.905 177.584 0.177 0.000 1.186 299 A CA 1.639 53.839 52.037 0.272 0.000 0.620 299 A CB -0.763 18.167 19.000 -0.116 0.000 0.822 299 A HN 0.298 nan 8.150 nan 0.000 0.443 300 L N -0.016 121.282 121.223 0.125 0.000 2.042 300 L HA -0.163 3.669 4.340 -0.847 0.000 0.210 300 L C 2.463 179.414 176.870 0.134 0.000 1.076 300 L CA 2.426 57.324 54.840 0.098 0.000 0.749 300 L CB -0.728 41.379 42.059 0.080 0.000 0.893 300 L HN 0.499 nan 8.230 nan 0.000 0.432 301 R N -1.350 119.256 120.500 0.176 0.000 2.092 301 R HA -0.130 3.702 4.340 -0.847 0.000 0.231 301 R C 2.308 178.697 176.300 0.150 0.000 1.119 301 R CA 1.368 57.561 56.100 0.155 0.000 0.970 301 R CB -0.197 30.192 30.300 0.147 0.000 0.864 301 R HN 0.383 nan 8.270 nan 0.000 0.440 302 S N 0.952 116.772 115.700 0.200 0.000 2.380 302 S HA -0.173 3.789 4.470 -0.847 0.000 0.229 302 S C 1.780 176.492 174.600 0.186 0.000 1.043 302 S CA 1.392 59.722 58.200 0.217 0.000 1.038 302 S CB -0.182 63.231 63.200 0.355 0.000 0.872 302 S HN 0.317 nan 8.310 nan 0.000 0.456 303 L N 0.728 122.055 121.223 0.173 0.000 2.156 303 L HA -0.004 3.827 4.340 -0.847 0.000 0.208 303 L C 1.976 178.911 176.870 0.109 0.000 1.095 303 L CA 0.872 55.796 54.840 0.140 0.000 0.770 303 L CB -0.472 41.649 42.059 0.103 0.000 0.914 303 L HN 0.338 nan 8.230 nan 0.000 0.439 304 I N -0.663 119.965 120.570 0.097 0.000 2.493 304 I HA -0.215 3.446 4.170 -0.847 0.000 0.254 304 I C 1.580 177.739 176.117 0.070 0.000 1.160 304 I CA 1.247 62.593 61.300 0.076 0.000 1.445 304 I CB -0.223 37.819 38.000 0.071 0.000 1.086 304 I HN 0.295 nan 8.210 nan 0.000 0.433 305 E N 0.020 120.266 120.200 0.078 0.000 2.501 305 E HA 0.181 4.022 4.350 -0.847 0.000 0.201 305 E C 0.047 176.691 176.600 0.074 0.000 1.016 305 E CA -0.037 56.402 56.400 0.065 0.000 0.920 305 E CB 0.764 30.496 29.700 0.055 0.000 1.023 305 E HN 0.149 nan 8.360 nan 0.000 0.474 306 S N 0.057 115.815 115.700 0.097 0.000 2.584 306 S HA 0.096 4.058 4.470 -0.847 0.000 0.282 306 S C 0.033 174.721 174.600 0.148 0.000 1.138 306 S CA -0.551 57.717 58.200 0.113 0.000 0.987 306 S CB 1.071 64.341 63.200 0.116 0.000 1.137 306 S HN 0.093 nan 8.310 nan 0.000 0.457 307 E N 1.729 122.021 120.200 0.154 0.000 2.274 307 E HA -0.063 3.779 4.350 -0.847 0.000 0.194 307 E C -0.103 176.708 176.600 0.353 0.000 0.996 307 E CA 0.354 56.877 56.400 0.206 0.000 0.840 307 E CB 0.102 29.888 29.700 0.143 0.000 0.772 307 E HN 0.645 nan 8.360 nan 0.000 0.491 308 D N 0.498 121.114 120.400 0.361 0.000 2.382 308 D HA -0.045 4.087 4.640 -0.847 0.000 0.259 308 D C 0.959 177.372 176.300 0.188 0.000 1.224 308 D CA 0.032 54.220 54.000 0.313 0.000 0.894 308 D CB 1.313 42.272 40.800 0.266 0.000 1.127 308 D HN -0.241 nan 8.370 nan 0.000 0.487 309 V N 4.950 124.932 119.914 0.114 0.000 2.295 309 V HA -0.278 3.333 4.120 -0.847 0.000 0.246 309 V C 2.439 178.781 176.094 0.412 0.000 1.049 309 V CA 1.653 64.108 62.300 0.258 0.000 1.024 309 V CB -0.453 31.475 31.823 0.175 0.000 0.648 309 V HN 0.681 nan 8.190 nan 0.000 0.447 310 M N -0.700 119.055 119.600 0.259 0.000 2.149 310 M HA -0.191 3.781 4.480 -0.847 0.000 0.261 310 M C 2.444 178.788 176.300 0.073 0.000 1.064 310 M CA 1.914 57.237 55.300 0.038 0.000 1.102 310 M CB -0.437 32.049 32.600 -0.191 0.000 1.369 310 M HN 0.303 nan 8.290 nan 0.000 0.408 311 S N -0.117 115.643 115.700 0.100 0.000 2.357 311 S HA -0.021 3.941 4.470 -0.847 0.000 0.221 311 S C 2.006 176.677 174.600 0.119 0.000 1.031 311 S CA 1.136 59.390 58.200 0.089 0.000 0.982 311 S CB -0.191 63.067 63.200 0.097 0.000 0.853 311 S HN 0.524 nan 8.310 nan 0.000 0.458 312 A N 1.394 124.331 122.820 0.194 0.000 1.892 312 A HA -0.246 3.565 4.320 -0.847 0.000 0.218 312 A C 1.986 179.652 177.584 0.137 0.000 1.188 312 A CA 2.025 54.203 52.037 0.234 0.000 0.631 312 A CB -1.351 17.872 19.000 0.372 0.000 0.822 312 A HN 0.795 nan 8.150 nan 0.000 0.447 313 H N -0.097 118.916 119.070 -0.094 0.000 2.422 313 H HA -0.115 3.935 4.556 -0.844 0.000 0.298 313 H C 1.916 177.119 175.328 -0.207 0.000 1.098 313 H CA 1.930 57.600 56.048 -0.631 0.000 1.315 313 H CB 0.014 29.554 29.762 -0.369 0.000 1.382 313 H HN 0.532 nan 8.280 nan 0.000 0.523 314 K N 0.179 120.503 120.400 -0.125 0.000 2.001 314 K HA -0.100 3.712 4.320 -0.847 0.000 0.208 314 K C 2.464 178.990 176.600 -0.124 0.000 1.048 314 K CA 1.720 57.925 56.287 -0.136 0.000 0.932 314 K CB -0.019 32.453 32.500 -0.047 0.000 0.715 314 K HN 0.393 nan 8.250 nan 0.000 0.437 315 M N -0.461 119.113 119.600 -0.044 0.000 2.557 315 M HA -0.079 3.893 4.480 -0.847 0.000 0.259 315 M C 1.841 178.136 176.300 -0.009 0.000 1.086 315 M CA 1.294 56.580 55.300 -0.023 0.000 1.096 315 M CB -0.547 32.067 32.600 0.023 0.000 1.424 315 M HN 0.101 nan 8.290 nan 0.000 0.488 316 Y N 3.131 123.328 120.300 -0.171 0.000 2.130 316 Y HA -0.158 3.886 4.550 -0.844 0.000 0.287 316 Y C 2.546 178.318 175.900 -0.215 0.000 1.124 316 Y CA 2.501 60.500 58.100 -0.168 0.000 1.118 316 Y CB -0.892 37.377 38.460 -0.320 0.000 0.994 316 Y HN 0.352 nan 8.280 nan 0.000 0.497 317 T N -1.182 113.064 114.554 -0.514 0.000 2.918 317 T HA -0.202 3.640 4.350 -0.847 0.000 0.271 317 T C 1.454 175.949 174.700 -0.341 0.000 1.104 317 T CA 1.482 63.278 62.100 -0.508 0.000 1.114 317 T CB -0.387 68.251 68.868 -0.382 0.000 0.855 317 T HN 0.396 nan 8.240 nan 0.000 0.518 318 D N 1.114 121.356 120.400 -0.262 0.000 2.110 318 D HA 0.079 4.210 4.640 -0.847 0.000 0.202 318 D C 2.028 178.203 176.300 -0.209 0.000 0.975 318 D CA 0.646 54.529 54.000 -0.194 0.000 0.839 318 D CB -0.180 40.537 40.800 -0.137 0.000 0.996 318 D HN 0.292 nan 8.370 nan 0.000 0.464 319 L N 0.547 121.653 121.223 -0.195 0.000 2.131 319 L HA -0.167 3.665 4.340 -0.847 0.000 0.210 319 L C 2.711 179.511 176.870 -0.118 0.000 1.092 319 L CA 0.912 55.668 54.840 -0.141 0.000 0.759 319 L CB -0.396 41.651 42.059 -0.019 0.000 0.903 319 L HN 0.131 nan 8.230 nan 0.000 0.435 320 C N -0.598 118.540 119.300 -0.269 0.000 2.432 320 C HA -0.143 3.809 4.460 -0.847 0.000 0.277 320 C C 2.631 177.542 174.990 -0.132 0.000 1.249 320 C CA 0.652 59.528 59.018 -0.237 0.000 1.725 320 C CB -1.195 26.297 27.740 -0.413 0.000 2.028 320 C HN 0.582 nan 8.230 nan 0.000 0.477 321 N N 1.112 119.708 118.700 -0.174 0.000 2.069 321 N HA -0.129 4.102 4.740 -0.847 0.000 0.191 321 N C 1.635 177.053 175.510 -0.154 0.000 1.031 321 N CA 1.306 54.274 53.050 -0.136 0.000 0.852 321 N CB -0.438 37.965 38.487 -0.141 0.000 1.018 321 N HN 0.564 nan 8.380 nan 0.000 0.423 322 K N -0.666 119.589 120.400 -0.241 0.000 2.280 322 K HA -0.028 3.783 4.320 -0.847 0.000 0.202 322 K C 0.072 176.368 176.600 -0.507 0.000 1.047 322 K CA 0.703 56.755 56.287 -0.393 0.000 0.942 322 K CB -0.030 32.154 32.500 -0.527 0.000 0.739 322 K HN 0.124 nan 8.250 nan 0.000 0.457 323 F N 1.118 121.008 119.950 -0.101 0.000 2.963 323 F HA 0.205 4.745 4.527 0.022 0.000 0.321 323 F C -0.102 175.662 175.800 -0.061 0.000 1.234 323 F CA -1.155 56.799 58.000 -0.076 0.000 1.296 323 F CB 0.256 39.209 39.000 -0.078 0.000 0.981 323 F HN -0.276 nan 8.300 nan 0.000 0.507 324 K N 2.252 122.682 120.400 0.050 0.000 4.753 324 K HA -0.265 3.547 4.320 -0.847 0.000 0.281 324 K C -0.496 176.133 176.600 0.049 0.000 0.743 324 K CA 0.758 57.061 56.287 0.027 0.000 0.788 324 K CB -0.788 31.725 32.500 0.022 0.000 1.953 324 K HN 0.670 nan 8.250 nan 0.000 0.400 325 Q N 1.365 121.188 119.800 0.037 0.000 2.327 325 Q HA 0.217 4.049 4.340 -0.847 0.000 0.265 325 Q C -1.397 174.640 176.000 0.062 0.000 0.993 325 Q CA -0.901 54.941 55.803 0.064 0.000 0.885 325 Q CB 1.045 29.834 28.738 0.085 0.000 1.379 325 Q HN 0.328 nan 8.270 nan 0.000 0.408 326 K N 4.484 124.944 120.400 0.100 0.000 2.419 326 K HA 0.195 4.007 4.320 -0.847 0.000 0.282 326 K C -2.269 174.434 176.600 0.171 0.000 1.056 326 K CA -1.055 55.290 56.287 0.098 0.000 1.035 326 K CB 0.383 32.935 32.500 0.088 0.000 0.921 326 K HN 0.314 nan 8.250 nan 0.000 0.472 327 P HA 0.005 nan 4.420 nan 0.000 0.271 327 P C -0.569 176.913 177.300 0.305 0.000 1.216 327 P CA -0.070 63.086 63.100 0.093 0.000 0.776 327 P CB 0.594 32.246 31.700 -0.080 0.000 0.881 328 L N 1.480 123.041 121.223 0.565 0.000 2.439 328 L HA 0.249 4.081 4.340 -0.847 0.000 0.261 328 L C 0.992 178.113 176.870 0.419 0.000 1.153 328 L CA -0.474 54.614 54.840 0.413 0.000 0.808 328 L CB 0.628 42.910 42.059 0.372 0.000 1.126 328 L HN 0.467 nan 8.230 nan 0.000 0.460 329 S N 0.131 115.980 115.700 0.249 0.000 2.573 329 S HA -0.091 3.870 4.470 -0.847 0.000 0.277 329 S C 0.793 175.483 174.600 0.150 0.000 1.346 329 S CA -0.200 58.120 58.200 0.200 0.000 1.034 329 S CB 0.316 63.582 63.200 0.109 0.000 0.879 329 S HN 0.570 nan 8.310 nan 0.000 0.528 330 Y N 2.384 122.571 120.300 -0.188 0.000 2.207 330 Y HA -0.157 3.884 4.550 -0.849 0.000 0.287 330 Y C 2.536 178.355 175.900 -0.135 0.000 1.156 330 Y CA 2.084 59.875 58.100 -0.516 0.000 1.182 330 Y CB -0.409 37.682 38.460 -0.616 0.000 0.979 330 Y HN 0.775 nan 8.280 nan 0.000 0.521 331 R N 0.744 121.195 120.500 -0.081 0.000 2.082 331 R HA -0.167 3.664 4.340 -0.847 0.000 0.234 331 R C 2.318 178.528 176.300 -0.149 0.000 1.136 331 R CA 1.736 57.759 56.100 -0.129 0.000 0.935 331 R CB -0.745 29.538 30.300 -0.027 0.000 0.842 331 R HN 0.102 nan 8.270 nan 0.000 0.430 332 R N -0.172 120.290 120.500 -0.063 0.000 2.139 332 R HA -0.145 3.687 4.340 -0.847 0.000 0.243 332 R C 2.064 178.299 176.300 -0.108 0.000 1.145 332 R CA 1.561 57.627 56.100 -0.057 0.000 0.976 332 R CB -1.082 29.225 30.300 0.012 0.000 0.866 332 R HN 0.363 nan 8.270 nan 0.000 0.449 333 F N 0.144 119.925 119.950 -0.282 0.000 2.074 333 F HA -0.116 3.899 4.527 -0.854 0.000 0.293 333 F C 2.554 178.104 175.800 -0.416 0.000 1.116 333 F CA 1.938 59.720 58.000 -0.364 0.000 1.212 333 F CB -0.919 37.905 39.000 -0.294 0.000 0.998 333 F HN 0.017 nan 8.300 nan 0.000 0.471 334 S N -0.029 115.381 115.700 -0.484 0.000 2.407 334 S HA -0.236 3.726 4.470 -0.847 0.000 0.235 334 S C 1.735 176.126 174.600 -0.349 0.000 1.036 334 S CA 1.833 59.739 58.200 -0.491 0.000 1.013 334 S CB -0.628 62.243 63.200 -0.548 0.000 0.820 334 S HN 0.467 nan 8.310 nan 0.000 0.476 335 D N 1.219 121.446 120.400 -0.288 0.000 2.077 335 D HA -0.020 4.111 4.640 -0.847 0.000 0.196 335 D C 1.966 178.135 176.300 -0.219 0.000 0.986 335 D CA 1.085 54.966 54.000 -0.198 0.000 0.829 335 D CB -0.523 40.196 40.800 -0.134 0.000 0.983 335 D HN 0.384 nan 8.370 nan 0.000 0.453 336 I N 1.148 121.519 120.570 -0.330 0.000 2.290 336 I HA -0.271 3.391 4.170 -0.847 0.000 0.253 336 I C 2.037 177.936 176.117 -0.363 0.000 1.112 336 I CA 0.706 61.732 61.300 -0.456 0.000 1.377 336 I CB -0.319 37.198 38.000 -0.806 0.000 1.060 336 I HN 0.069 nan 8.210 nan 0.000 0.428 337 I N 0.247 120.557 120.570 -0.434 0.000 2.141 337 I HA -0.183 3.479 4.170 -0.847 0.000 0.236 337 I C 2.726 178.760 176.117 -0.137 0.000 1.071 337 I CA 1.235 62.346 61.300 -0.315 0.000 1.345 337 I CB -1.439 36.335 38.000 -0.377 0.000 1.066 337 I HN 0.104 nan 8.210 nan 0.000 0.406 338 S N 0.236 115.855 115.700 -0.134 0.000 2.400 338 S HA -0.290 3.672 4.470 -0.847 0.000 0.234 338 S C 1.959 176.550 174.600 -0.014 0.000 1.049 338 S CA 2.003 60.162 58.200 -0.069 0.000 1.039 338 S CB -0.299 62.852 63.200 -0.081 0.000 0.856 338 S HN 0.489 nan 8.310 nan 0.000 0.465 339 E N 0.214 120.423 120.200 0.016 0.000 2.152 339 E HA 0.021 3.862 4.350 -0.847 0.000 0.192 339 E C 1.945 178.735 176.600 0.317 0.000 0.983 339 E CA 0.446 56.925 56.400 0.131 0.000 0.818 339 E CB -0.084 29.739 29.700 0.205 0.000 0.758 339 E HN 0.420 nan 8.360 nan 0.000 0.467 340 L N 1.237 122.602 121.223 0.237 0.000 2.291 340 L HA -0.130 3.702 4.340 -0.847 0.000 0.214 340 L C 2.261 179.253 176.870 0.203 0.000 1.120 340 L CA 1.229 56.220 54.840 0.252 0.000 0.799 340 L CB -0.278 41.821 42.059 0.065 0.000 0.925 340 L HN 0.352 nan 8.230 nan 0.000 0.446 341 D N -0.183 120.283 120.400 0.111 0.000 2.213 341 D HA -0.179 3.953 4.640 -0.847 0.000 0.205 341 D C 2.060 178.392 176.300 0.053 0.000 0.961 341 D CA 0.727 54.766 54.000 0.066 0.000 0.853 341 D CB 0.196 41.010 40.800 0.024 0.000 0.967 341 D HN 0.142 nan 8.370 nan 0.000 0.496 342 M N -0.159 119.456 119.600 0.026 0.000 2.446 342 M HA -0.041 3.930 4.480 -0.847 0.000 0.263 342 M C 1.464 177.694 176.300 -0.118 0.000 1.066 342 M CA 0.598 55.853 55.300 -0.074 0.000 1.087 342 M CB -0.959 31.549 32.600 -0.153 0.000 1.406 342 M HN 0.046 nan 8.290 nan 0.000 0.459 343 F N 0.061 119.997 119.950 -0.024 0.000 2.569 343 F HA 0.227 4.250 4.527 -0.840 0.000 0.295 343 F C 1.790 177.573 175.800 -0.029 0.000 1.115 343 F CA 0.870 58.852 58.000 -0.031 0.000 1.450 343 F CB -0.106 38.876 39.000 -0.030 0.000 1.107 343 F HN 0.367 nan 8.300 nan 0.000 0.563 344 G N 0.194 109.084 108.800 0.151 0.000 2.137 344 G HA2 -0.243 3.209 3.960 -0.847 0.000 0.237 344 G HA3 -0.243 3.209 3.960 -0.847 0.000 0.237 344 G C 0.959 175.905 174.900 0.077 0.000 1.002 344 G CA 0.422 45.572 45.100 0.085 0.000 0.702 344 G HN 0.290 nan 8.290 nan 0.000 0.515 345 I N -0.478 120.148 120.570 0.092 0.000 2.810 345 I HA 0.156 3.818 4.170 -0.847 0.000 0.262 345 I C 1.620 177.759 176.117 0.036 0.000 1.131 345 I CA 1.702 63.028 61.300 0.044 0.000 1.453 345 I CB -0.185 37.822 38.000 0.013 0.000 1.161 345 I HN 0.369 nan 8.210 nan 0.000 0.444 346 V N -1.012 118.929 119.914 0.045 0.000 3.158 346 V HA 0.573 4.185 4.120 -0.847 0.000 0.315 346 V C -0.486 175.632 176.094 0.039 0.000 1.148 346 V CA -0.852 61.470 62.300 0.037 0.000 1.042 346 V CB 2.556 34.396 31.823 0.028 0.000 1.101 346 V HN 0.166 nan 8.190 nan 0.000 0.448 347 K N 1.924 122.347 120.400 0.038 0.000 2.578 347 K HA 0.523 4.335 4.320 -0.847 0.000 0.250 347 K C -1.246 175.382 176.600 0.048 0.000 0.955 347 K CA -0.737 55.573 56.287 0.038 0.000 0.825 347 K CB 1.655 34.175 32.500 0.034 0.000 1.151 347 K HN 0.788 nan 8.250 nan 0.000 0.432 348 I N 4.935 125.530 120.570 0.042 0.000 2.496 348 I HA 0.193 3.855 4.170 -0.847 0.000 0.285 348 I C 0.471 176.631 176.117 0.072 0.000 1.080 348 I CA -0.268 61.064 61.300 0.053 0.000 1.404 348 I CB 0.589 38.604 38.000 0.026 0.000 1.403 348 I HN 0.580 nan 8.210 nan 0.000 0.539 349 R N 6.526 127.099 120.500 0.121 0.000 2.758 349 R HA 0.816 4.648 4.340 -0.847 0.000 0.265 349 R C -0.681 175.713 176.300 0.156 0.000 1.016 349 R CA -0.894 55.286 56.100 0.135 0.000 1.040 349 R CB 2.021 32.416 30.300 0.158 0.000 1.152 349 R HN 0.491 nan 8.270 nan 0.000 0.503 350 I N 2.491 123.142 120.570 0.135 0.000 2.563 350 I HA 0.252 3.914 4.170 -0.847 0.000 0.281 350 I C -0.968 175.221 176.117 0.119 0.000 1.110 350 I CA -0.402 60.966 61.300 0.114 0.000 1.073 350 I CB 1.538 39.571 38.000 0.054 0.000 1.215 350 I HN 0.484 nan 8.210 nan 0.000 0.460 351 I N 5.375 126.052 120.570 0.178 0.000 2.325 351 I HA 0.270 3.932 4.170 -0.847 0.000 0.291 351 I C 0.119 176.297 176.117 0.102 0.000 1.019 351 I CA -0.282 61.107 61.300 0.149 0.000 1.302 351 I CB 1.082 39.212 38.000 0.217 0.000 1.401 351 I HN 0.458 nan 8.210 nan 0.000 0.485 352 N N 7.017 125.758 118.700 0.068 0.000 2.408 352 N HA 0.402 4.633 4.740 -0.847 0.000 0.280 352 N C -0.978 174.558 175.510 0.043 0.000 1.002 352 N CA -0.565 52.514 53.050 0.048 0.000 0.907 352 N CB 1.416 39.924 38.487 0.036 0.000 1.161 352 N HN 0.521 nan 8.380 nan 0.000 0.488 353 R N 2.371 122.895 120.500 0.039 0.000 2.487 353 R HA 0.297 4.129 4.340 -0.847 0.000 0.288 353 R C 1.088 177.403 176.300 0.025 0.000 1.394 353 R CA -0.699 55.420 56.100 0.033 0.000 1.155 353 R CB 1.008 31.331 30.300 0.038 0.000 1.156 353 R HN 0.723 nan 8.270 nan 0.000 0.553 354 G N 1.845 110.657 108.800 0.020 0.000 3.029 354 G HA2 -0.353 3.099 3.960 -0.847 0.000 0.206 354 G HA3 -0.353 3.099 3.960 -0.847 0.000 0.206 354 G C 1.035 175.944 174.900 0.014 0.000 1.295 354 G CA 0.627 45.737 45.100 0.016 0.000 0.767 354 G HN 0.510 nan 8.290 nan 0.000 0.832 355 R N 0.670 121.178 120.500 0.013 0.000 2.280 355 R HA 0.171 4.003 4.340 -0.847 0.000 0.207 355 R C 2.190 178.497 176.300 0.012 0.000 1.043 355 R CA 0.701 56.808 56.100 0.011 0.000 1.006 355 R CB -0.228 30.078 30.300 0.009 0.000 0.885 355 R HN 0.339 nan 8.270 nan 0.000 0.467 356 A N 0.347 123.177 122.820 0.015 0.000 2.476 356 A HA 0.267 4.079 4.320 -0.847 0.000 0.263 356 A C 0.528 178.125 177.584 0.021 0.000 1.342 356 A CA 0.322 52.369 52.037 0.017 0.000 0.926 356 A CB -0.264 18.748 19.000 0.019 0.000 1.019 356 A HN 0.335 nan 8.150 nan 0.000 0.515 357 G N -0.384 108.427 108.800 0.018 0.000 2.354 357 G HA2 0.046 3.498 3.960 -0.847 0.000 0.278 357 G HA3 0.046 3.498 3.960 -0.847 0.000 0.278 357 G C 0.595 175.510 174.900 0.025 0.000 0.953 357 G CA 0.418 45.529 45.100 0.018 0.000 1.346 357 G HN 1.173 nan 8.290 nan 0.000 0.467 358 G N -0.757 108.058 108.800 0.026 0.000 2.829 358 G HA2 0.763 4.215 3.960 -0.847 0.000 0.173 358 G HA3 0.763 4.215 3.960 -0.847 0.000 0.173 358 G C 1.104 176.021 174.900 0.029 0.000 1.476 358 G CA 1.292 46.414 45.100 0.036 0.000 1.072 358 G HN 2.382 nan 8.290 nan 0.000 0.577 359 V N -2.792 117.141 119.914 0.032 0.000 5.775 359 V HA -0.135 3.476 4.120 -0.847 0.000 0.276 359 V C -0.609 175.478 176.094 -0.011 0.000 0.650 359 V CA 1.128 63.438 62.300 0.016 0.000 0.954 359 V CB -2.298 29.531 31.823 0.010 0.000 1.077 359 V HN 0.758 nan 8.190 nan 0.000 0.455 360 K N 2.774 123.157 120.400 -0.029 0.000 2.397 360 K HA 0.608 4.420 4.320 -0.847 0.000 0.253 360 K C -0.229 176.191 176.600 -0.300 0.000 0.932 360 K CA -0.968 55.205 56.287 -0.190 0.000 0.795 360 K CB 2.369 34.709 32.500 -0.266 0.000 1.159 360 K HN 0.726 nan 8.250 nan 0.000 0.424 361 K N 2.723 122.937 120.400 -0.311 0.000 2.276 361 K HA 0.233 4.045 4.320 -0.847 0.000 0.283 361 K C -1.206 175.136 176.600 -0.431 0.000 1.044 361 K CA -0.121 56.032 56.287 -0.223 0.000 0.944 361 K CB 0.494 32.941 32.500 -0.089 0.000 1.012 361 K HN 0.381 nan 8.250 nan 0.000 0.472 362 Y N 0.394 120.723 120.300 0.049 0.000 2.633 362 Y HA 0.628 4.669 4.550 -0.848 0.000 0.339 362 Y C -0.403 175.519 175.900 0.036 0.000 1.045 362 Y CA -0.966 57.165 58.100 0.051 0.000 1.098 362 Y CB 2.388 40.874 38.460 0.043 0.000 1.296 362 Y HN 0.592 nan 8.280 nan 0.000 0.494 363 A N 1.816 124.775 122.820 0.231 0.000 2.437 363 A HA 0.756 4.568 4.320 -0.847 0.000 0.293 363 A C -1.949 175.698 177.584 0.105 0.000 1.038 363 A CA -0.612 51.499 52.037 0.124 0.000 0.708 363 A CB 0.711 19.753 19.000 0.071 0.000 1.251 363 A HN 0.678 nan 8.150 nan 0.000 0.409 364 L N 2.478 123.745 121.223 0.073 0.000 2.295 364 L HA 0.513 4.345 4.340 -0.847 0.000 0.285 364 L C -0.292 176.605 176.870 0.045 0.000 1.035 364 L CA -1.008 53.865 54.840 0.054 0.000 0.806 364 L CB 1.791 43.874 42.059 0.039 0.000 1.214 364 L HN 0.458 nan 8.230 nan 0.000 0.426 365 V N 2.008 121.949 119.914 0.044 0.000 2.455 365 V HA 0.053 3.664 4.120 -0.847 0.000 0.273 365 V C 1.148 177.260 176.094 0.029 0.000 1.045 365 V CA -0.344 61.978 62.300 0.037 0.000 0.976 365 V CB 0.941 32.788 31.823 0.041 0.000 0.993 365 V HN 0.824 nan 8.190 nan 0.000 0.475 366 E N 3.793 124.008 120.200 0.025 0.000 2.045 366 E HA -0.278 3.563 4.350 -0.847 0.000 0.212 366 E C 1.646 178.257 176.600 0.018 0.000 1.039 366 E CA 2.508 58.920 56.400 0.021 0.000 0.860 366 E CB -0.059 29.651 29.700 0.018 0.000 0.776 366 E HN 0.827 nan 8.360 nan 0.000 0.467 367 D N -1.800 118.609 120.400 0.016 0.000 2.366 367 D HA 0.010 4.142 4.640 -0.847 0.000 0.205 367 D C 0.817 177.128 176.300 0.019 0.000 1.022 367 D CA 0.514 54.523 54.000 0.015 0.000 0.868 367 D CB 0.224 41.031 40.800 0.011 0.000 0.953 367 D HN 0.130 nan 8.370 nan 0.000 0.514 368 K N -0.332 120.082 120.400 0.024 0.000 7.952 368 K HA -0.316 3.496 4.320 -0.847 0.000 0.482 368 K C 1.465 178.083 176.600 0.029 0.000 0.374 368 K CA 2.338 58.643 56.287 0.030 0.000 1.938 368 K CB -0.852 31.665 32.500 0.029 0.000 0.742 368 K HN 0.190 nan 8.250 nan 0.000 0.896 369 E N 0.493 120.707 120.200 0.023 0.000 2.060 369 E HA -0.072 3.769 4.350 -0.847 0.000 0.189 369 E C 1.877 178.489 176.600 0.020 0.000 0.974 369 E CA 0.867 57.281 56.400 0.022 0.000 0.808 369 E CB 0.026 29.737 29.700 0.018 0.000 0.768 369 E HN 0.314 nan 8.360 nan 0.000 0.453 370 K N 0.746 121.155 120.400 0.015 0.000 2.002 370 K HA -0.125 3.687 4.320 -0.847 0.000 0.209 370 K C 2.270 178.875 176.600 0.010 0.000 1.048 370 K CA 1.423 57.715 56.287 0.009 0.000 0.930 370 K CB -0.240 32.261 32.500 0.003 0.000 0.714 370 K HN -0.044 nan 8.250 nan 0.000 0.438 371 V N 1.884 121.805 119.914 0.011 0.000 2.282 371 V HA -0.274 3.338 4.120 -0.847 0.000 0.249 371 V C 2.271 178.383 176.094 0.031 0.000 1.057 371 V CA 1.620 63.928 62.300 0.012 0.000 1.032 371 V CB -0.595 31.237 31.823 0.016 0.000 0.645 371 V HN 0.256 nan 8.190 nan 0.000 0.447 372 L N 0.280 121.530 121.223 0.045 0.000 1.990 372 L HA -0.191 3.641 4.340 -0.847 0.000 0.213 372 L C 2.675 179.583 176.870 0.064 0.000 1.072 372 L CA 1.971 56.851 54.840 0.066 0.000 0.755 372 L CB -0.775 41.318 42.059 0.058 0.000 0.889 372 L HN 0.209 nan 8.230 nan 0.000 0.432 373 R N -0.751 119.774 120.500 0.042 0.000 2.096 373 R HA -0.213 3.619 4.340 -0.847 0.000 0.240 373 R C 2.176 178.495 176.300 0.031 0.000 1.139 373 R CA 1.608 57.730 56.100 0.036 0.000 0.952 373 R CB -0.820 29.492 30.300 0.021 0.000 0.854 373 R HN 0.550 nan 8.270 nan 0.000 0.436 374 A N 1.038 123.866 122.820 0.013 0.000 1.930 374 A HA -0.106 3.706 4.320 -0.847 0.000 0.217 374 A C 2.217 179.788 177.584 -0.023 0.000 1.175 374 A CA 1.025 53.053 52.037 -0.015 0.000 0.627 374 A CB -0.445 18.533 19.000 -0.037 0.000 0.815 374 A HN 0.178 nan 8.150 nan 0.000 0.443 375 L N -0.239 120.998 121.223 0.023 0.000 2.017 375 L HA -0.222 3.610 4.340 -0.847 0.000 0.208 375 L C 2.450 179.457 176.870 0.229 0.000 1.073 375 L CA 1.313 56.194 54.840 0.068 0.000 0.745 375 L CB -0.632 41.560 42.059 0.221 0.000 0.894 375 L HN 0.389 nan 8.230 nan 0.000 0.432 376 N N 0.128 118.967 118.700 0.232 0.000 2.025 376 N HA -0.227 4.005 4.740 -0.847 0.000 0.194 376 N C 1.673 177.286 175.510 0.172 0.000 1.044 376 N CA 1.461 54.656 53.050 0.242 0.000 0.851 376 N CB -0.435 38.132 38.487 0.133 0.000 1.036 376 N HN 0.348 nan 8.380 nan 0.000 0.422 377 E N -0.192 120.056 120.200 0.079 0.000 2.136 377 E HA -0.220 3.622 4.350 -0.847 0.000 0.202 377 E C 1.768 178.371 176.600 0.005 0.000 1.019 377 E CA 1.561 57.982 56.400 0.035 0.000 0.819 377 E CB -0.236 29.467 29.700 0.005 0.000 0.739 377 E HN 0.350 nan 8.360 nan 0.000 0.458 378 T N -0.444 114.071 114.554 -0.066 0.000 2.812 378 T HA -0.109 3.733 4.350 -0.847 0.000 0.264 378 T C 1.500 176.100 174.700 -0.166 0.000 1.042 378 T CA 0.905 62.896 62.100 -0.181 0.000 1.140 378 T CB -0.180 68.476 68.868 -0.353 0.000 0.870 378 T HN 0.049 nan 8.240 nan 0.000 0.445 379 F N 1.661 121.604 119.950 -0.013 0.000 2.134 379 F HA 0.062 4.073 4.527 -0.861 0.000 0.299 379 F C 2.495 178.293 175.800 -0.003 0.000 1.097 379 F CA 1.212 59.203 58.000 -0.015 0.000 1.264 379 F CB -0.437 38.560 39.000 -0.005 0.000 1.001 379 F HN 0.318 nan 8.300 nan 0.000 0.479 380 E N -0.176 120.134 120.200 0.183 0.000 2.107 380 E HA -0.170 3.672 4.350 -0.847 0.000 0.191 380 E C 1.628 178.268 176.600 0.066 0.000 0.982 380 E CA 1.248 57.716 56.400 0.113 0.000 0.809 380 E CB -0.200 29.555 29.700 0.091 0.000 0.756 380 E HN 0.339 nan 8.360 nan 0.000 0.459 381 D N 0.711 121.135 120.400 0.040 0.000 2.224 381 D HA -0.077 4.054 4.640 -0.847 0.000 0.205 381 D C 1.264 177.575 176.300 0.018 0.000 0.965 381 D CA 0.871 54.882 54.000 0.019 0.000 0.852 381 D CB -0.131 40.667 40.800 -0.002 0.000 0.947 381 D HN 0.069 nan 8.370 nan 0.000 0.494 382 S N 0.848 116.561 115.700 0.022 0.000 2.930 382 S HA 0.196 4.157 4.470 -0.847 0.000 0.257 382 S C 0.860 175.488 174.600 0.046 0.000 1.208 382 S CA -0.495 57.721 58.200 0.026 0.000 1.233 382 S CB -1.357 61.855 63.200 0.020 0.000 0.900 382 S HN 0.360 nan 8.310 nan 0.000 0.472 383 I N -2.004 118.592 120.570 0.043 0.000 2.707 383 I HA 0.567 4.228 4.170 -0.847 0.000 0.264 383 I C -0.715 175.422 176.117 0.034 0.000 1.469 383 I CA -0.413 60.913 61.300 0.044 0.000 0.914 383 I CB 0.207 38.241 38.000 0.057 0.000 1.419 383 I HN 0.322 nan 8.210 nan 0.000 0.527 384 S N 0.000 115.716 115.700 0.027 0.000 2.498 384 S HA 0.000 3.962 4.470 -0.847 0.000 0.327 384 S CA 0.000 58.213 58.200 0.022 0.000 1.107 384 S CB 0.000 63.213 63.200 0.021 0.000 0.593 384 S HN 0.000 nan 8.310 nan 0.000 0.517