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 3ip4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIRYESVEN LLTLIKDKKI KPSDVVKDIY DAIEETDPTI KSFLALDKEN DATA SEQUENCE AIKKAQELDE LQAKDQMDGK LFGIPMGIKD NIITNGLETT CASKMLEGFV DATA SEQUENCE PIYESTVMEK LHKENAVLIG KLNMDEFAMG GSTETSYFKK TVNPFDHKAV DATA SEQUENCE PGGSSGGSAA AVAAGLVPLS LGSDTGGSIR QPAAYCGVVG MKPTYGRVSR DATA SEQUENCE FGLVAFASSL DQIGPLTRNV KDNAIVLEAI SGADVNDSTS APVDDVDFTS DATA SEQUENCE EIGKDIKGLK VALPKEYLGE GVADDVKEAV QNAVETLKSL GAVVEEVSLP DATA SEQUENCE NTKFGIPSYY VIASSEASSN LSRFDGIRYG YHSKEAHSLE ELYKMSRSEG DATA SEQUENCE FGKEVKRRIF LGTFALSSGY YDAYYKKSQK VRTLIKNDFD KVFENYDVVV DATA SEQUENCE GPTAPTTAFN LGEEIDDPLT MYANDLLTTP VNLAGLPGIS VPCGQSNGRP DATA SEQUENCE IGLQFIGKPF DEKTLYRVAY QYETQYNLHD VYEKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 S N 1.381 117.104 115.700 0.039 0.000 2.474 2 S HA 0.328 4.793 4.470 -0.007 0.000 0.276 2 S C 0.779 175.392 174.600 0.023 0.000 1.227 2 S CA -0.633 57.581 58.200 0.025 0.000 1.050 2 S CB 0.311 63.534 63.200 0.038 0.000 0.939 2 S HN 0.426 nan 8.310 nan 0.000 0.490 3 I N 3.951 124.519 120.570 -0.003 0.000 3.680 3 I HA 0.203 4.368 4.170 -0.007 0.000 0.306 3 I C 1.880 177.967 176.117 -0.050 0.000 1.260 3 I CA 0.015 61.311 61.300 -0.007 0.000 1.201 3 I CB -0.933 37.062 38.000 -0.009 0.000 1.009 3 I HN 0.808 nan 8.210 nan 0.000 0.467 4 R N 0.136 120.572 120.500 -0.107 0.000 2.200 4 R HA -0.166 4.169 4.340 -0.007 0.000 0.234 4 R C 0.732 176.787 176.300 -0.409 0.000 1.127 4 R CA 1.628 57.565 56.100 -0.272 0.000 0.989 4 R CB -0.813 29.265 30.300 -0.369 0.000 0.869 4 R HN 0.421 nan 8.270 nan 0.000 0.459 5 Y N 0.976 121.272 120.300 -0.007 0.000 2.467 5 Y HA 0.302 4.847 4.550 -0.007 0.000 0.250 5 Y C 0.222 176.120 175.900 -0.003 0.000 1.155 5 Y CA -0.630 57.471 58.100 0.002 0.000 1.249 5 Y CB 0.474 38.953 38.460 0.031 0.000 1.146 5 Y HN -0.022 nan 8.280 nan 0.000 0.524 6 E N 0.916 121.164 120.200 0.080 0.000 2.383 6 E HA 0.113 4.459 4.350 -0.007 0.000 0.264 6 E C 0.457 177.066 176.600 0.014 0.000 1.050 6 E CA -0.005 56.424 56.400 0.048 0.000 0.896 6 E CB 1.008 30.724 29.700 0.026 0.000 0.982 6 E HN 0.226 nan 8.360 nan 0.000 0.424 7 S N 0.257 115.961 115.700 0.007 0.000 2.614 7 S HA 0.115 4.581 4.470 -0.007 0.000 0.265 7 S C 1.399 175.992 174.600 -0.012 0.000 1.303 7 S CA -0.828 57.362 58.200 -0.016 0.000 1.000 7 S CB 0.987 64.173 63.200 -0.025 0.000 0.935 7 S HN 0.274 nan 8.310 nan 0.000 0.551 8 V N 1.336 121.240 119.914 -0.017 0.000 2.287 8 V HA -0.188 3.927 4.120 -0.007 0.000 0.248 8 V C 2.797 178.893 176.094 0.002 0.000 1.053 8 V CA 2.420 64.714 62.300 -0.010 0.000 1.027 8 V CB -1.261 30.555 31.823 -0.012 0.000 0.646 8 V HN 1.068 nan 8.190 nan 0.000 0.447 9 E N 0.375 120.576 120.200 0.001 0.000 2.058 9 E HA -0.311 4.035 4.350 -0.007 0.000 0.194 9 E C 2.032 178.640 176.600 0.013 0.000 0.997 9 E CA 2.050 58.454 56.400 0.007 0.000 0.801 9 E CB -0.200 29.505 29.700 0.007 0.000 0.746 9 E HN 0.634 nan 8.360 nan 0.000 0.450 10 N N -0.394 118.314 118.700 0.013 0.000 2.188 10 N HA -0.129 4.606 4.740 -0.007 0.000 0.184 10 N C 1.649 177.171 175.510 0.021 0.000 1.018 10 N CA 0.650 53.711 53.050 0.018 0.000 0.858 10 N CB -0.109 38.390 38.487 0.020 0.000 0.989 10 N HN 0.149 nan 8.380 nan 0.000 0.426 11 L N 0.604 121.838 121.223 0.018 0.000 2.083 11 L HA 0.010 4.346 4.340 -0.007 0.000 0.209 11 L C 1.745 178.639 176.870 0.039 0.000 1.083 11 L CA 1.333 56.186 54.840 0.022 0.000 0.752 11 L CB -0.637 41.427 42.059 0.008 0.000 0.899 11 L HN 0.269 nan 8.230 nan 0.000 0.433 12 L N -1.339 119.908 121.223 0.040 0.000 2.012 12 L HA -0.258 4.077 4.340 -0.007 0.000 0.210 12 L C 2.335 179.233 176.870 0.048 0.000 1.073 12 L CA 1.935 56.811 54.840 0.060 0.000 0.748 12 L CB -0.911 41.176 42.059 0.046 0.000 0.891 12 L HN 0.274 nan 8.230 nan 0.000 0.431 13 T N -0.066 114.506 114.554 0.029 0.000 2.708 13 T HA -0.180 4.166 4.350 -0.007 0.000 0.266 13 T C 1.858 176.571 174.700 0.023 0.000 1.037 13 T CA 1.071 63.183 62.100 0.019 0.000 1.146 13 T CB -0.201 68.675 68.868 0.015 0.000 0.865 13 T HN 0.019 nan 8.240 nan 0.000 0.435 14 L N 0.722 121.962 121.223 0.029 0.000 2.042 14 L HA -0.014 4.321 4.340 -0.007 0.000 0.210 14 L C 2.291 179.185 176.870 0.040 0.000 1.076 14 L CA 1.437 56.295 54.840 0.030 0.000 0.749 14 L CB -0.988 41.089 42.059 0.030 0.000 0.893 14 L HN 0.341 nan 8.230 nan 0.000 0.432 15 I N -0.996 119.612 120.570 0.062 0.000 2.252 15 I HA -0.291 3.875 4.170 -0.007 0.000 0.245 15 I C 2.529 178.684 176.117 0.064 0.000 1.102 15 I CA 1.081 62.440 61.300 0.098 0.000 1.385 15 I CB -0.358 37.752 38.000 0.183 0.000 1.064 15 I HN 0.280 nan 8.210 nan 0.000 0.414 16 K N 0.934 121.349 120.400 0.026 0.000 2.097 16 K HA -0.204 4.111 4.320 -0.007 0.000 0.206 16 K C 1.071 177.655 176.600 -0.026 0.000 1.049 16 K CA 1.705 57.971 56.287 -0.036 0.000 0.933 16 K CB -0.013 32.461 32.500 -0.043 0.000 0.717 16 K HN 0.202 nan 8.250 nan 0.000 0.442 17 D N 1.092 121.489 120.400 -0.005 0.000 2.349 17 D HA -0.005 4.631 4.640 -0.007 0.000 0.224 17 D C -0.337 175.965 176.300 0.003 0.000 1.029 17 D CA 0.429 54.427 54.000 -0.003 0.000 0.879 17 D CB 0.153 40.954 40.800 0.003 0.000 0.906 17 D HN 0.197 nan 8.370 nan 0.000 0.528 18 K N -0.344 120.063 120.400 0.011 0.000 3.096 18 K HA -0.235 4.081 4.320 -0.007 0.000 0.266 18 K C 0.602 177.214 176.600 0.021 0.000 1.043 18 K CA 0.396 56.695 56.287 0.019 0.000 0.758 18 K CB -1.163 31.343 32.500 0.010 0.000 1.260 18 K HN 0.209 nan 8.250 nan 0.000 0.481 19 K N 0.102 120.516 120.400 0.023 0.000 2.367 19 K HA 0.275 4.591 4.320 -0.007 0.000 0.194 19 K C 0.587 177.202 176.600 0.024 0.000 1.027 19 K CA 0.385 56.684 56.287 0.021 0.000 1.075 19 K CB 0.492 33.004 32.500 0.019 0.000 0.845 19 K HN 0.349 nan 8.250 nan 0.000 0.529 20 I N 0.702 121.291 120.570 0.031 0.000 2.785 20 I HA 0.134 4.299 4.170 -0.007 0.000 0.293 20 I C -1.727 174.416 176.117 0.043 0.000 1.446 20 I CA -0.846 60.472 61.300 0.031 0.000 1.028 20 I CB 1.781 39.797 38.000 0.026 0.000 1.349 20 I HN -0.160 nan 8.210 nan 0.000 0.438 21 K N 7.005 127.428 120.400 0.038 0.000 2.144 21 K HA 0.378 4.694 4.320 -0.007 0.000 0.270 21 K C -2.120 174.501 176.600 0.035 0.000 1.005 21 K CA -1.462 54.853 56.287 0.047 0.000 0.932 21 K CB 0.984 33.505 32.500 0.036 0.000 1.021 21 K HN 0.294 nan 8.250 nan 0.000 0.462 22 P HA -0.254 nan 4.420 nan 0.000 0.216 22 P C 1.225 178.516 177.300 -0.015 0.000 1.150 22 P CA 1.480 64.573 63.100 -0.012 0.000 0.843 22 P CB 0.179 31.840 31.700 -0.065 0.000 0.787 23 S N -1.353 114.346 115.700 -0.001 0.000 2.382 23 S HA -0.172 4.294 4.470 -0.007 0.000 0.228 23 S C 1.691 176.297 174.600 0.010 0.000 1.027 23 S CA 1.439 59.642 58.200 0.005 0.000 0.991 23 S CB -1.170 62.035 63.200 0.007 0.000 0.823 23 S HN 0.109 nan 8.310 nan 0.000 0.469 24 D N 1.162 121.567 120.400 0.009 0.000 2.234 24 D HA 0.074 4.710 4.640 -0.007 0.000 0.205 24 D C 2.107 178.406 176.300 -0.001 0.000 0.962 24 D CA 0.628 54.633 54.000 0.008 0.000 0.855 24 D CB -0.185 40.621 40.800 0.010 0.000 0.951 24 D HN 0.326 nan 8.370 nan 0.000 0.500 25 V N 0.941 120.850 119.914 -0.008 0.000 2.261 25 V HA -0.207 3.909 4.120 -0.007 0.000 0.246 25 V C 2.707 178.773 176.094 -0.046 0.000 1.047 25 V CA 1.069 63.353 62.300 -0.027 0.000 1.015 25 V CB -0.472 31.333 31.823 -0.029 0.000 0.642 25 V HN 0.043 nan 8.190 nan 0.000 0.446 26 V N 0.158 120.054 119.914 -0.031 0.000 2.332 26 V HA -0.313 3.802 4.120 -0.007 0.000 0.248 26 V C 2.456 178.570 176.094 0.034 0.000 1.055 26 V CA 2.427 64.714 62.300 -0.022 0.000 1.038 26 V CB -0.713 31.140 31.823 0.050 0.000 0.651 26 V HN 0.606 nan 8.190 nan 0.000 0.450 27 K N 0.001 120.430 120.400 0.048 0.000 2.032 27 K HA -0.259 4.056 4.320 -0.007 0.000 0.209 27 K C 1.816 178.431 176.600 0.025 0.000 1.048 27 K CA 2.154 58.479 56.287 0.063 0.000 0.927 27 K CB -0.282 32.237 32.500 0.032 0.000 0.712 27 K HN 0.410 nan 8.250 nan 0.000 0.441 28 D N 0.817 121.207 120.400 -0.017 0.000 2.149 28 D HA -0.152 4.484 4.640 -0.007 0.000 0.198 28 D C 1.906 178.151 176.300 -0.093 0.000 0.990 28 D CA 0.859 54.833 54.000 -0.043 0.000 0.839 28 D CB -0.046 40.726 40.800 -0.046 0.000 0.948 28 D HN 0.194 nan 8.370 nan 0.000 0.460 29 I N 0.070 120.547 120.570 -0.155 0.000 2.142 29 I HA -0.259 3.906 4.170 -0.007 0.000 0.240 29 I C 2.085 178.004 176.117 -0.331 0.000 1.078 29 I CA 1.215 62.346 61.300 -0.282 0.000 1.343 29 I CB -1.261 36.493 38.000 -0.410 0.000 1.046 29 I HN 0.084 nan 8.210 nan 0.000 0.405 30 Y N 1.260 121.484 120.300 -0.126 0.000 2.352 30 Y HA -0.186 4.359 4.550 -0.008 0.000 0.292 30 Y C 2.386 178.217 175.900 -0.114 0.000 1.136 30 Y CA 0.962 58.974 58.100 -0.146 0.000 1.227 30 Y CB -0.622 37.760 38.460 -0.130 0.000 0.991 30 Y HN 0.243 nan 8.280 nan 0.000 0.545 31 D N -0.500 119.917 120.400 0.028 0.000 2.117 31 D HA -0.132 4.504 4.640 -0.007 0.000 0.198 31 D C 2.292 178.578 176.300 -0.023 0.000 0.982 31 D CA 1.327 55.331 54.000 0.005 0.000 0.828 31 D CB -0.404 40.396 40.800 -0.001 0.000 0.967 31 D HN 0.301 nan 8.370 nan 0.000 0.464 32 A N 0.753 123.535 122.820 -0.064 0.000 1.877 32 A HA -0.135 4.181 4.320 -0.007 0.000 0.216 32 A C 2.385 179.931 177.584 -0.064 0.000 1.186 32 A CA 0.910 52.901 52.037 -0.078 0.000 0.620 32 A CB -0.726 18.189 19.000 -0.142 0.000 0.822 32 A HN 0.190 nan 8.150 nan 0.000 0.443 33 I N -0.442 120.070 120.570 -0.097 0.000 2.179 33 I HA -0.274 3.892 4.170 -0.007 0.000 0.242 33 I C 2.509 178.602 176.117 -0.040 0.000 1.088 33 I CA 1.701 62.944 61.300 -0.095 0.000 1.357 33 I CB -0.481 37.376 38.000 -0.238 0.000 1.051 33 I HN 0.437 nan 8.210 nan 0.000 0.409 34 E N 0.304 120.490 120.200 -0.023 0.000 2.110 34 E HA -0.274 4.071 4.350 -0.007 0.000 0.193 34 E C 2.087 178.684 176.600 -0.005 0.000 0.988 34 E CA 1.276 57.670 56.400 -0.010 0.000 0.804 34 E CB -0.076 29.622 29.700 -0.003 0.000 0.745 34 E HN 0.507 nan 8.360 nan 0.000 0.458 35 E N -0.008 120.190 120.200 -0.003 0.000 2.076 35 E HA -0.097 4.248 4.350 -0.007 0.000 0.190 35 E C 1.484 178.091 176.600 0.012 0.000 0.979 35 E CA 1.284 57.688 56.400 0.007 0.000 0.807 35 E CB 0.267 29.974 29.700 0.011 0.000 0.761 35 E HN 0.082 nan 8.360 nan 0.000 0.454 36 T N 0.038 114.598 114.554 0.010 0.000 3.034 36 T HA -0.028 4.317 4.350 -0.007 0.000 0.248 36 T C 1.135 175.841 174.700 0.011 0.000 1.040 36 T CA 0.676 62.787 62.100 0.018 0.000 1.107 36 T CB -0.116 68.769 68.868 0.028 0.000 0.932 36 T HN 0.087 nan 8.240 nan 0.000 0.474 37 D N 1.429 121.843 120.400 0.023 0.000 2.264 37 D HA -0.008 4.628 4.640 -0.007 0.000 0.208 37 D C -1.054 175.257 176.300 0.018 0.000 0.966 37 D CA 0.322 54.349 54.000 0.044 0.000 0.864 37 D CB -0.587 40.273 40.800 0.100 0.000 0.933 37 D HN 0.286 nan 8.370 nan 0.000 0.499 38 P HA -0.072 nan 4.420 nan 0.000 0.219 38 P C 1.058 178.345 177.300 -0.022 0.000 1.146 38 P CA 1.311 64.410 63.100 -0.002 0.000 0.808 38 P CB 0.151 31.850 31.700 -0.001 0.000 0.779 39 T N -1.045 113.482 114.554 -0.046 0.000 2.866 39 T HA 0.023 4.368 4.350 -0.007 0.000 0.250 39 T C 1.640 176.239 174.700 -0.168 0.000 1.033 39 T CA 0.682 62.711 62.100 -0.118 0.000 1.145 39 T CB -0.466 68.305 68.868 -0.161 0.000 0.866 39 T HN -0.072 nan 8.240 nan 0.000 0.434 40 I N 1.332 121.825 120.570 -0.128 0.000 2.353 40 I HA 0.018 4.183 4.170 -0.007 0.000 0.248 40 I C 0.833 176.929 176.117 -0.036 0.000 1.119 40 I CA 0.997 62.239 61.300 -0.097 0.000 1.417 40 I CB -1.123 36.856 38.000 -0.036 0.000 1.078 40 I HN 0.401 nan 8.210 nan 0.000 0.421 41 K N 0.901 121.302 120.400 0.001 0.000 3.148 41 K HA -0.172 4.144 4.320 -0.007 0.000 0.267 41 K C 1.183 177.801 176.600 0.030 0.000 0.996 41 K CA 0.571 56.875 56.287 0.028 0.000 0.737 41 K CB -1.822 30.685 32.500 0.011 0.000 1.308 41 K HN 0.529 nan 8.250 nan 0.000 0.470 42 S N -0.804 114.918 115.700 0.037 0.000 2.458 42 S HA 0.066 4.532 4.470 -0.007 0.000 0.223 42 S C 0.595 175.114 174.600 -0.136 0.000 1.019 42 S CA -0.071 58.093 58.200 -0.061 0.000 0.937 42 S CB 0.045 63.171 63.200 -0.122 0.000 0.788 42 S HN 0.268 nan 8.310 nan 0.000 0.511 43 F N 1.212 121.148 119.950 -0.024 0.000 2.379 43 F HA 0.563 5.086 4.527 -0.007 0.000 0.332 43 F C 0.870 176.642 175.800 -0.046 0.000 1.096 43 F CA -0.807 57.175 58.000 -0.031 0.000 1.105 43 F CB 0.928 39.913 39.000 -0.026 0.000 1.189 43 F HN -0.001 nan 8.300 nan 0.000 0.515 44 L N 1.072 122.379 121.223 0.139 0.000 2.650 44 L HA 0.551 4.887 4.340 -0.007 0.000 0.207 44 L C 0.353 177.226 176.870 0.005 0.000 1.508 44 L CA -0.828 54.000 54.840 -0.020 0.000 2.903 44 L CB -0.441 41.537 42.059 -0.135 0.000 2.706 44 L HN 0.553 nan 8.230 nan 0.000 0.946 45 A N 1.131 123.927 122.820 -0.041 0.000 2.492 45 A HA 0.422 4.738 4.320 -0.007 0.000 0.254 45 A C -0.478 177.138 177.584 0.054 0.000 1.091 45 A CA -0.035 51.987 52.037 -0.024 0.000 0.768 45 A CB -0.408 18.561 19.000 -0.053 0.000 1.028 45 A HN 0.346 nan 8.150 nan 0.000 0.498 46 L N 1.670 122.903 121.223 0.017 0.000 2.360 46 L HA 0.358 4.693 4.340 -0.007 0.000 0.271 46 L C 0.142 177.017 176.870 0.010 0.000 1.057 46 L CA -0.406 54.448 54.840 0.023 0.000 0.803 46 L CB 1.479 43.519 42.059 -0.032 0.000 1.207 46 L HN 0.755 nan 8.230 nan 0.000 0.445 47 D N 0.438 120.872 120.400 0.056 0.000 2.892 47 D HA 0.076 4.712 4.640 -0.007 0.000 0.291 47 D C 1.142 177.443 176.300 0.002 0.000 1.341 47 D CA -0.040 53.976 54.000 0.026 0.000 0.844 47 D CB 0.413 41.248 40.800 0.059 0.000 1.093 47 D HN 0.379 nan 8.370 nan 0.000 0.480 48 K N 0.115 120.422 120.400 -0.156 0.000 2.034 48 K HA -0.273 4.043 4.320 -0.007 0.000 0.214 48 K C 1.624 178.071 176.600 -0.254 0.000 1.051 48 K CA 1.529 57.529 56.287 -0.478 0.000 0.931 48 K CB 0.208 32.203 32.500 -0.842 0.000 0.715 48 K HN 0.035 nan 8.250 nan 0.000 0.446 49 E N 0.838 120.931 120.200 -0.178 0.000 2.038 49 E HA -0.204 4.142 4.350 -0.007 0.000 0.195 49 E C 1.653 178.211 176.600 -0.070 0.000 1.000 49 E CA 1.940 58.270 56.400 -0.116 0.000 0.803 49 E CB -0.148 29.496 29.700 -0.093 0.000 0.750 49 E HN 0.336 nan 8.360 nan 0.000 0.448 50 N N -0.119 118.552 118.700 -0.047 0.000 2.244 50 N HA -0.077 4.658 4.740 -0.007 0.000 0.183 50 N C 1.510 177.021 175.510 0.000 0.000 1.016 50 N CA 1.206 54.241 53.050 -0.025 0.000 0.866 50 N CB -0.402 38.074 38.487 -0.019 0.000 0.980 50 N HN 0.291 nan 8.380 nan 0.000 0.430 51 A N 1.272 124.111 122.820 0.032 0.000 1.898 51 A HA -0.038 4.278 4.320 -0.007 0.000 0.216 51 A C 2.299 179.915 177.584 0.053 0.000 1.181 51 A CA 0.820 52.907 52.037 0.082 0.000 0.620 51 A CB -0.590 18.548 19.000 0.230 0.000 0.819 51 A HN 0.183 nan 8.150 nan 0.000 0.442 52 I N -0.754 119.829 120.570 0.022 0.000 2.226 52 I HA -0.233 3.933 4.170 -0.007 0.000 0.245 52 I C 2.517 178.627 176.117 -0.011 0.000 1.100 52 I CA 1.745 63.046 61.300 0.001 0.000 1.374 52 I CB -0.177 37.799 38.000 -0.041 0.000 1.057 52 I HN 0.231 nan 8.210 nan 0.000 0.413 53 K N 1.706 122.094 120.400 -0.021 0.000 2.026 53 K HA -0.235 4.080 4.320 -0.007 0.000 0.208 53 K C 2.032 178.619 176.600 -0.021 0.000 1.048 53 K CA 1.691 57.964 56.287 -0.023 0.000 0.929 53 K CB -0.227 32.256 32.500 -0.029 0.000 0.713 53 K HN -0.049 nan 8.250 nan 0.000 0.439 54 K N 0.400 120.788 120.400 -0.021 0.000 2.057 54 K HA 0.008 4.324 4.320 -0.007 0.000 0.207 54 K C 1.798 178.370 176.600 -0.047 0.000 1.049 54 K CA 1.738 58.007 56.287 -0.030 0.000 0.931 54 K CB -0.813 31.675 32.500 -0.019 0.000 0.714 54 K HN 0.167 nan 8.250 nan 0.000 0.440 55 A N 0.686 123.483 122.820 -0.039 0.000 1.978 55 A HA -0.219 4.096 4.320 -0.007 0.000 0.220 55 A C 2.076 179.641 177.584 -0.031 0.000 1.170 55 A CA 1.789 53.795 52.037 -0.050 0.000 0.636 55 A CB -0.549 18.437 19.000 -0.023 0.000 0.810 55 A HN 0.575 nan 8.150 nan 0.000 0.448 56 Q N -0.596 119.194 119.800 -0.017 0.000 2.119 56 Q HA -0.194 4.142 4.340 -0.007 0.000 0.201 56 Q C 1.937 177.938 176.000 0.002 0.000 0.972 56 Q CA 1.551 57.352 55.803 -0.005 0.000 0.847 56 Q CB -0.193 28.541 28.738 -0.006 0.000 0.903 56 Q HN 0.782 nan 8.270 nan 0.000 0.433 57 E N 0.712 120.908 120.200 -0.007 0.000 2.051 57 E HA -0.159 4.187 4.350 -0.007 0.000 0.192 57 E C 2.008 178.624 176.600 0.026 0.000 0.991 57 E CA 0.889 57.293 56.400 0.006 0.000 0.799 57 E CB -0.055 29.641 29.700 -0.007 0.000 0.748 57 E HN 0.312 nan 8.360 nan 0.000 0.449 58 L N 1.038 122.248 121.223 -0.021 0.000 2.201 58 L HA -0.167 4.169 4.340 -0.007 0.000 0.212 58 L C 1.864 178.814 176.870 0.133 0.000 1.105 58 L CA 0.663 55.492 54.840 -0.019 0.000 0.775 58 L CB -0.352 41.492 42.059 -0.359 0.000 0.913 58 L HN 0.074 nan 8.230 nan 0.000 0.440 59 D N 0.194 120.634 120.400 0.067 0.000 2.097 59 D HA -0.228 4.408 4.640 -0.007 0.000 0.195 59 D C 2.053 178.408 176.300 0.092 0.000 0.989 59 D CA 1.251 55.299 54.000 0.081 0.000 0.827 59 D CB 0.067 40.892 40.800 0.041 0.000 0.966 59 D HN 0.349 nan 8.370 nan 0.000 0.456 60 E N 0.102 120.347 120.200 0.075 0.000 2.051 60 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 60 E C 2.249 178.900 176.600 0.085 0.000 0.991 60 E CA 0.618 57.056 56.400 0.064 0.000 0.799 60 E CB -0.114 29.614 29.700 0.047 0.000 0.748 60 E HN 0.211 nan 8.360 nan 0.000 0.449 61 L N 0.706 122.011 121.223 0.137 0.000 2.083 61 L HA -0.223 4.113 4.340 -0.007 0.000 0.209 61 L C 2.927 179.859 176.870 0.102 0.000 1.083 61 L CA 1.578 56.508 54.840 0.150 0.000 0.752 61 L CB -0.532 41.701 42.059 0.290 0.000 0.899 61 L HN 0.339 nan 8.230 nan 0.000 0.433 62 Q N 0.240 120.145 119.800 0.174 0.000 2.061 62 Q HA -0.253 4.082 4.340 -0.007 0.000 0.204 62 Q C 2.302 178.319 176.000 0.028 0.000 0.984 62 Q CA 2.001 57.853 55.803 0.081 0.000 0.846 62 Q CB -0.120 28.717 28.738 0.165 0.000 0.902 62 Q HN 0.503 nan 8.270 nan 0.000 0.421 63 A N 1.030 123.877 122.820 0.045 0.000 1.940 63 A HA -0.172 4.144 4.320 -0.007 0.000 0.219 63 A C 1.803 179.393 177.584 0.010 0.000 1.176 63 A CA 1.651 53.703 52.037 0.025 0.000 0.631 63 A CB -0.315 18.702 19.000 0.029 0.000 0.814 63 A HN 0.336 nan 8.150 nan 0.000 0.446 64 K N -0.388 120.019 120.400 0.012 0.000 2.444 64 K HA 0.037 4.353 4.320 -0.007 0.000 0.193 64 K C -0.635 175.955 176.600 -0.017 0.000 1.024 64 K CA 0.395 56.683 56.287 0.002 0.000 1.077 64 K CB 0.107 32.613 32.500 0.011 0.000 0.833 64 K HN 0.376 nan 8.250 nan 0.000 0.517 65 D N 1.692 122.071 120.400 -0.034 0.000 2.716 65 D HA -0.165 4.470 4.640 -0.007 0.000 0.239 65 D C -0.553 175.700 176.300 -0.079 0.000 1.125 65 D CA 0.975 54.936 54.000 -0.064 0.000 0.681 65 D CB -1.062 39.710 40.800 -0.047 0.000 1.070 65 D HN 0.417 nan 8.370 nan 0.000 0.432 66 Q N -0.534 119.211 119.800 -0.091 0.000 2.506 66 Q HA 0.289 4.625 4.340 -0.007 0.000 0.380 66 Q C 0.368 176.273 176.000 -0.159 0.000 0.867 66 Q CA -0.110 55.645 55.803 -0.081 0.000 1.093 66 Q CB 0.680 29.408 28.738 -0.016 0.000 1.388 66 Q HN 0.252 nan 8.270 nan 0.000 0.400 67 M N 1.572 120.947 119.600 -0.375 0.000 3.422 67 M HA 0.182 4.657 4.480 -0.007 0.000 0.248 67 M C -0.688 175.312 176.300 -0.499 0.000 1.433 67 M CA 0.154 54.910 55.300 -0.906 0.000 1.592 67 M CB -0.015 31.779 32.600 -1.344 0.000 1.078 67 M HN 0.103 nan 8.290 nan 0.000 0.578 68 D N 1.458 121.776 120.400 -0.137 0.000 2.348 68 D HA 0.630 5.266 4.640 -0.007 0.000 0.249 68 D C 0.507 176.895 176.300 0.146 0.000 1.110 68 D CA 0.450 54.451 54.000 0.002 0.000 0.967 68 D CB 1.776 42.598 40.800 0.036 0.000 1.139 68 D HN 0.673 nan 8.370 nan 0.000 0.466 69 G N 0.527 109.392 108.800 0.108 0.000 2.885 69 G HA2 -0.155 3.800 3.960 -0.007 0.000 0.685 69 G HA3 -0.155 3.800 3.960 -0.007 0.000 0.685 69 G C 0.359 175.328 174.900 0.116 0.000 1.216 69 G CA -0.675 44.509 45.100 0.141 0.000 0.790 69 G HN 0.391 nan 8.290 nan 0.000 0.631 70 K N 0.174 120.621 120.400 0.079 0.000 2.283 70 K HA 0.103 4.419 4.320 -0.007 0.000 0.202 70 K C 1.391 178.032 176.600 0.069 0.000 1.048 70 K CA 1.042 57.364 56.287 0.059 0.000 0.948 70 K CB 0.050 32.575 32.500 0.042 0.000 0.742 70 K HN 0.428 nan 8.250 nan 0.000 0.458 71 L N 0.712 121.985 121.223 0.084 0.000 3.291 71 L HA 0.240 4.576 4.340 -0.007 0.000 0.307 71 L C -0.418 176.504 176.870 0.088 0.000 1.303 71 L CA -0.806 54.074 54.840 0.066 0.000 0.949 71 L CB 0.245 42.316 42.059 0.021 0.000 1.375 71 L HN -0.008 nan 8.230 nan 0.000 0.596 72 F N 1.998 121.949 119.950 0.002 0.000 2.569 72 F HA 0.268 4.790 4.527 -0.007 0.000 0.395 72 F C 1.519 177.321 175.800 0.003 0.000 1.028 72 F CA 1.312 59.316 58.000 0.006 0.000 1.158 72 F CB 0.461 39.465 39.000 0.006 0.000 1.023 72 F HN 0.404 nan 8.300 nan 0.000 0.547 73 G N 5.717 114.219 108.800 -0.496 0.000 2.168 73 G HA2 -0.265 3.690 3.960 -0.007 0.000 0.263 73 G HA3 -0.265 3.690 3.960 -0.007 0.000 0.263 73 G C 0.011 174.839 174.900 -0.119 0.000 0.977 73 G CA 0.088 44.994 45.100 -0.323 0.000 0.659 73 G HN 0.579 nan 8.290 nan 0.000 0.533 74 I N 1.547 122.070 120.570 -0.078 0.000 2.337 74 I HA 0.285 4.451 4.170 -0.007 0.000 0.291 74 I C -1.923 174.155 176.117 -0.066 0.000 1.046 74 I CA -3.026 58.244 61.300 -0.049 0.000 1.324 74 I CB 0.679 38.667 38.000 -0.021 0.000 1.409 74 I HN -0.143 nan 8.210 nan 0.000 0.494 75 P HA 0.267 nan 4.420 nan 0.000 0.271 75 P C -0.565 176.699 177.300 -0.060 0.000 1.218 75 P CA -0.193 62.858 63.100 -0.083 0.000 0.780 75 P CB 0.594 32.222 31.700 -0.119 0.000 0.901 76 M N 0.438 120.012 119.600 -0.043 0.000 2.433 76 M HA 0.763 5.238 4.480 -0.007 0.000 0.290 76 M C -0.766 175.547 176.300 0.021 0.000 1.173 76 M CA -0.699 54.585 55.300 -0.027 0.000 0.905 76 M CB 2.459 35.028 32.600 -0.051 0.000 1.692 76 M HN 0.288 nan 8.290 nan 0.000 0.462 77 G N 3.418 112.225 108.800 0.010 0.000 2.415 77 G HA2 0.714 4.669 3.960 -0.007 0.000 0.327 77 G HA3 0.714 4.669 3.960 -0.007 0.000 0.327 77 G C -1.045 173.816 174.900 -0.066 0.000 1.182 77 G CA -0.651 44.451 45.100 0.004 0.000 0.924 77 G HN 0.634 nan 8.290 nan 0.000 0.470 78 I N 1.450 121.988 120.570 -0.053 0.000 2.418 78 I HA 0.304 4.469 4.170 -0.007 0.000 0.287 78 I C 0.409 176.485 176.117 -0.068 0.000 1.008 78 I CA -1.196 60.070 61.300 -0.055 0.000 1.104 78 I CB 1.637 39.618 38.000 -0.031 0.000 1.264 78 I HN 0.542 nan 8.210 nan 0.000 0.438 79 K N 3.773 124.134 120.400 -0.065 0.000 2.550 79 K HA -0.133 4.182 4.320 -0.007 0.000 0.280 79 K C 0.549 177.130 176.600 -0.031 0.000 0.987 79 K CA 0.300 56.555 56.287 -0.054 0.000 1.048 79 K CB 0.543 33.028 32.500 -0.025 0.000 0.879 79 K HN 0.450 nan 8.250 nan 0.000 0.491 80 D N 2.236 122.617 120.400 -0.031 0.000 2.348 80 D HA -0.068 4.567 4.640 -0.007 0.000 0.248 80 D C 0.344 176.640 176.300 -0.006 0.000 1.142 80 D CA 0.423 54.412 54.000 -0.018 0.000 0.904 80 D CB -0.054 40.733 40.800 -0.023 0.000 0.901 80 D HN 0.568 nan 8.370 nan 0.000 0.523 81 N N -0.384 118.321 118.700 0.008 0.000 2.184 81 N HA 0.032 4.768 4.740 -0.007 0.000 0.206 81 N C 0.028 175.571 175.510 0.054 0.000 1.151 81 N CA -0.173 52.900 53.050 0.038 0.000 0.878 81 N CB 0.068 38.594 38.487 0.065 0.000 1.014 81 N HN 0.108 nan 8.380 nan 0.000 0.512 82 I N 2.077 122.660 120.570 0.023 0.000 2.312 82 I HA 0.222 4.387 4.170 -0.007 0.000 0.290 82 I C 0.155 176.253 176.117 -0.032 0.000 1.008 82 I CA -0.871 60.431 61.300 0.002 0.000 1.226 82 I CB 1.189 39.186 38.000 -0.005 0.000 1.371 82 I HN -0.120 nan 8.210 nan 0.000 0.468 83 I N 6.072 126.592 120.570 -0.082 0.000 2.741 83 I HA -0.027 4.139 4.170 -0.007 0.000 0.288 83 I C 0.656 176.663 176.117 -0.184 0.000 1.192 83 I CA 0.735 61.927 61.300 -0.181 0.000 1.426 83 I CB 0.076 37.802 38.000 -0.457 0.000 1.367 83 I HN 0.586 nan 8.210 nan 0.000 0.563 84 T N 3.033 117.501 114.554 -0.144 0.000 2.833 84 T HA 0.248 4.594 4.350 -0.007 0.000 0.297 84 T C 0.030 174.655 174.700 -0.125 0.000 1.015 84 T CA -0.905 61.142 62.100 -0.089 0.000 0.963 84 T CB 0.743 69.595 68.868 -0.027 0.000 0.955 84 T HN 0.576 nan 8.240 nan 0.000 0.449 85 N N 2.051 120.677 118.700 -0.123 0.000 2.359 85 N HA 0.214 4.950 4.740 -0.007 0.000 0.261 85 N C 1.517 176.968 175.510 -0.098 0.000 1.267 85 N CA 1.241 54.219 53.050 -0.120 0.000 0.864 85 N CB -0.082 38.364 38.487 -0.069 0.000 1.063 85 N HN 1.134 nan 8.380 nan 0.000 0.474 86 G N 2.375 111.102 108.800 -0.122 0.000 2.168 86 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.263 86 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.263 86 G C -0.300 174.541 174.900 -0.098 0.000 0.977 86 G CA 0.451 45.489 45.100 -0.104 0.000 0.659 86 G HN 0.566 nan 8.290 nan 0.000 0.533 87 L N 0.604 121.764 121.223 -0.105 0.000 2.376 87 L HA 0.667 5.002 4.340 -0.007 0.000 0.275 87 L C 0.348 177.162 176.870 -0.093 0.000 0.987 87 L CA -1.229 53.565 54.840 -0.076 0.000 0.828 87 L CB 1.551 43.589 42.059 -0.036 0.000 1.249 87 L HN 0.267 nan 8.230 nan 0.000 0.409 88 E N 2.556 122.708 120.200 -0.079 0.000 2.966 88 E HA -0.070 4.275 4.350 -0.007 0.000 0.254 88 E C -0.918 175.669 176.600 -0.022 0.000 0.923 88 E CA 0.865 57.231 56.400 -0.056 0.000 0.960 88 E CB 0.321 29.996 29.700 -0.041 0.000 0.901 88 E HN 0.692 nan 8.360 nan 0.000 0.525 89 T N 3.840 118.423 114.554 0.048 0.000 2.892 89 T HA 0.143 4.488 4.350 -0.007 0.000 0.311 89 T C 0.741 175.567 174.700 0.209 0.000 1.033 89 T CA -0.338 61.827 62.100 0.108 0.000 0.991 89 T CB 1.245 70.187 68.868 0.124 0.000 0.981 89 T HN 0.604 nan 8.240 nan 0.000 0.457 90 T N -1.832 112.781 114.554 0.098 0.000 3.014 90 T HA 0.067 4.413 4.350 -0.007 0.000 0.250 90 T C 1.439 176.090 174.700 -0.082 0.000 1.060 90 T CA 0.157 62.317 62.100 0.100 0.000 1.040 90 T CB -0.457 68.541 68.868 0.216 0.000 0.971 90 T HN 0.692 nan 8.240 nan 0.000 0.497 91 C N 1.434 120.657 119.300 -0.128 0.000 4.297 91 C HA -0.026 4.430 4.460 -0.007 0.000 0.290 91 C C 1.711 176.535 174.990 -0.275 0.000 1.444 91 C CA 0.293 59.117 59.018 -0.324 0.000 1.982 91 C CB -2.810 24.420 27.740 -0.850 0.000 1.276 91 C HN 1.669 nan 8.230 nan 0.000 0.797 92 A N -0.888 121.942 122.820 0.016 0.000 2.832 92 A HA -0.057 4.259 4.320 -0.007 0.000 0.280 92 A C 0.423 178.034 177.584 0.045 0.000 1.464 92 A CA 1.554 53.730 52.037 0.232 0.000 0.804 92 A CB -1.476 17.602 19.000 0.130 0.000 1.020 92 A HN 2.137 nan 8.150 nan 0.000 0.563 93 S N -1.582 114.072 115.700 -0.077 0.000 2.526 93 S HA 0.603 5.068 4.470 -0.007 0.000 0.293 93 S C 0.837 175.236 174.600 -0.334 0.000 1.092 93 S CA 0.119 58.161 58.200 -0.264 0.000 0.980 93 S CB 1.543 64.508 63.200 -0.392 0.000 1.048 93 S HN 0.593 nan 8.310 nan 0.000 0.483 94 K N 2.701 122.613 120.400 -0.813 0.000 2.209 94 K HA -0.124 4.192 4.320 -0.007 0.000 0.204 94 K C 1.802 178.182 176.600 -0.366 0.000 1.048 94 K CA 1.441 57.156 56.287 -0.954 0.000 0.940 94 K CB -0.216 31.347 32.500 -1.563 0.000 0.729 94 K HN 0.658 nan 8.250 nan 0.000 0.451 95 M N 0.713 120.146 119.600 -0.277 0.000 2.202 95 M HA -0.087 4.389 4.480 -0.007 0.000 0.262 95 M C 0.947 177.265 176.300 0.030 0.000 1.063 95 M CA 1.644 56.873 55.300 -0.120 0.000 1.097 95 M CB 0.157 32.666 32.600 -0.152 0.000 1.382 95 M HN 0.194 nan 8.290 nan 0.000 0.413 96 L N -0.386 120.843 121.223 0.011 0.000 3.168 96 L HA 0.294 4.630 4.340 -0.007 0.000 0.277 96 L C 0.141 177.158 176.870 0.245 0.000 1.245 96 L CA -0.394 54.513 54.840 0.112 0.000 1.035 96 L CB -0.134 41.924 42.059 -0.001 0.000 1.399 96 L HN 0.214 nan 8.230 nan 0.000 0.580 97 E N 0.951 121.302 120.200 0.252 0.000 2.417 97 E HA 0.179 4.525 4.350 -0.007 0.000 0.261 97 E C 1.208 177.983 176.600 0.291 0.000 1.000 97 E CA 0.884 57.510 56.400 0.376 0.000 0.919 97 E CB 0.535 30.492 29.700 0.429 0.000 0.955 97 E HN 0.365 nan 8.360 nan 0.000 0.455 98 G N 4.131 113.071 108.800 0.234 0.000 2.184 98 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.264 98 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.264 98 G C -0.075 174.944 174.900 0.198 0.000 0.975 98 G CA 0.176 45.380 45.100 0.174 0.000 0.642 98 G HN 0.591 nan 8.290 nan 0.000 0.536 99 F N 2.030 122.036 119.950 0.093 0.000 2.502 99 F HA 0.532 5.055 4.527 -0.007 0.000 0.371 99 F C 0.310 176.136 175.800 0.043 0.000 1.083 99 F CA -0.789 57.263 58.000 0.086 0.000 1.174 99 F CB 0.999 40.063 39.000 0.107 0.000 1.096 99 F HN 0.022 nan 8.300 nan 0.000 0.545 100 V N 8.996 128.576 119.914 -0.557 0.000 2.328 100 V HA 0.300 4.416 4.120 -0.007 0.000 0.278 100 V C -2.006 173.598 176.094 -0.816 0.000 1.021 100 V CA -1.847 60.132 62.300 -0.535 0.000 0.838 100 V CB 0.871 32.553 31.823 -0.236 0.000 0.999 100 V HN 0.667 nan 8.190 nan 0.000 0.447 101 P HA 0.183 nan 4.420 nan 0.000 0.267 101 P C 0.676 177.840 177.300 -0.227 0.000 1.200 101 P CA 0.000 62.767 63.100 -0.555 0.000 0.772 101 P CB 0.499 31.972 31.700 -0.379 0.000 0.855 102 I N -0.757 119.802 120.570 -0.018 0.000 3.974 102 I HA 0.340 4.506 4.170 -0.007 0.000 0.334 102 I C -0.428 175.801 176.117 0.186 0.000 1.437 102 I CA -0.457 60.880 61.300 0.062 0.000 1.113 102 I CB -0.298 37.753 38.000 0.085 0.000 1.063 102 I HN 0.211 nan 8.210 nan 0.000 0.400 103 Y N -0.799 119.496 120.300 -0.009 0.000 2.655 103 Y HA 0.801 5.347 4.550 -0.007 0.000 0.336 103 Y C -1.184 174.732 175.900 0.026 0.000 1.154 103 Y CA -1.753 56.369 58.100 0.037 0.000 1.055 103 Y CB 0.892 39.400 38.460 0.080 0.000 1.295 103 Y HN -0.018 nan 8.280 nan 0.000 0.465 104 E N 1.323 121.524 120.200 0.002 0.000 2.183 104 E HA 0.496 4.842 4.350 -0.007 0.000 0.271 104 E C -0.854 175.706 176.600 -0.066 0.000 0.919 104 E CA -0.668 55.676 56.400 -0.094 0.000 0.781 104 E CB 1.527 31.267 29.700 0.067 0.000 1.140 104 E HN 0.806 nan 8.360 nan 0.000 0.402 105 S N 2.323 117.913 115.700 -0.183 0.000 2.593 105 S HA 0.086 4.552 4.470 -0.007 0.000 0.269 105 S C 0.916 175.604 174.600 0.146 0.000 1.334 105 S CA -0.091 58.069 58.200 -0.067 0.000 1.015 105 S CB 1.224 64.361 63.200 -0.106 0.000 0.912 105 S HN 0.575 nan 8.310 nan 0.000 0.541 106 T N 1.482 116.203 114.554 0.279 0.000 2.746 106 T HA -0.120 4.225 4.350 -0.007 0.000 0.267 106 T C 1.973 176.753 174.700 0.134 0.000 1.039 106 T CA 1.661 63.909 62.100 0.246 0.000 1.142 106 T CB -0.775 68.258 68.868 0.276 0.000 0.866 106 T HN 0.780 nan 8.240 nan 0.000 0.444 107 V N -0.246 119.727 119.914 0.097 0.000 2.490 107 V HA -0.130 3.985 4.120 -0.007 0.000 0.250 107 V C 2.309 178.412 176.094 0.015 0.000 1.061 107 V CA 1.285 63.617 62.300 0.052 0.000 1.064 107 V CB -0.883 30.961 31.823 0.034 0.000 0.670 107 V HN 0.272 nan 8.190 nan 0.000 0.461 108 M N 0.270 119.877 119.600 0.012 0.000 2.200 108 M HA 0.001 4.477 4.480 -0.007 0.000 0.265 108 M C 2.191 178.522 176.300 0.051 0.000 1.066 108 M CA 1.853 57.130 55.300 -0.037 0.000 1.127 108 M CB -1.206 31.398 32.600 0.005 0.000 1.379 108 M HN 0.511 nan 8.290 nan 0.000 0.420 109 E N 0.811 121.086 120.200 0.125 0.000 2.085 109 E HA -0.157 4.188 4.350 -0.007 0.000 0.194 109 E C 1.928 178.599 176.600 0.118 0.000 0.994 109 E CA 1.570 58.065 56.400 0.158 0.000 0.801 109 E CB 0.008 29.794 29.700 0.144 0.000 0.743 109 E HN 0.402 nan 8.360 nan 0.000 0.453 110 K N -0.372 120.074 120.400 0.076 0.000 2.057 110 K HA -0.064 4.251 4.320 -0.007 0.000 0.206 110 K C 2.234 178.852 176.600 0.030 0.000 1.050 110 K CA 1.207 57.528 56.287 0.057 0.000 0.935 110 K CB -0.179 32.353 32.500 0.054 0.000 0.715 110 K HN 0.177 nan 8.250 nan 0.000 0.439 111 L N 0.344 121.549 121.223 -0.029 0.000 2.093 111 L HA -0.176 4.160 4.340 -0.007 0.000 0.208 111 L C 2.412 179.226 176.870 -0.094 0.000 1.085 111 L CA 0.973 55.758 54.840 -0.091 0.000 0.755 111 L CB -0.493 41.461 42.059 -0.176 0.000 0.904 111 L HN 0.298 nan 8.230 nan 0.000 0.435 112 H N -0.168 118.910 119.070 0.014 0.000 2.428 112 H HA -0.139 4.413 4.556 -0.008 0.000 0.296 112 H C 2.174 177.511 175.328 0.015 0.000 1.062 112 H CA 1.176 57.228 56.048 0.005 0.000 1.350 112 H CB 0.132 29.898 29.762 0.006 0.000 1.403 112 H HN 0.271 nan 8.280 nan 0.000 0.533 113 K N 0.822 121.306 120.400 0.140 0.000 2.148 113 K HA -0.100 4.216 4.320 -0.007 0.000 0.204 113 K C 1.222 177.872 176.600 0.084 0.000 1.050 113 K CA 0.991 57.337 56.287 0.098 0.000 0.942 113 K CB 0.365 32.913 32.500 0.080 0.000 0.724 113 K HN 0.100 nan 8.250 nan 0.000 0.446 114 E N 0.864 121.106 120.200 0.070 0.000 2.476 114 E HA -0.018 4.328 4.350 -0.007 0.000 0.191 114 E C -0.248 176.400 176.600 0.080 0.000 1.064 114 E CA 0.053 56.496 56.400 0.072 0.000 0.866 114 E CB 0.093 29.823 29.700 0.050 0.000 0.952 114 E HN 0.282 nan 8.360 nan 0.000 0.492 115 N N 0.150 118.889 118.700 0.065 0.000 2.747 115 N HA -0.178 4.558 4.740 -0.007 0.000 0.249 115 N C -0.160 175.307 175.510 -0.073 0.000 1.107 115 N CA 0.932 53.985 53.050 0.006 0.000 0.707 115 N CB -1.449 37.047 38.487 0.014 0.000 1.054 115 N HN 0.259 nan 8.380 nan 0.000 0.555 116 A N -0.385 122.408 122.820 -0.044 0.000 2.313 116 A HA 0.560 4.875 4.320 -0.007 0.000 0.261 116 A C 0.608 178.153 177.584 -0.066 0.000 1.090 116 A CA -0.162 51.833 52.037 -0.071 0.000 0.807 116 A CB 0.877 19.831 19.000 -0.077 0.000 1.055 116 A HN 0.070 nan 8.150 nan 0.000 0.492 117 V N 1.933 121.806 119.914 -0.069 0.000 2.357 117 V HA 0.245 4.360 4.120 -0.007 0.000 0.284 117 V C -0.252 175.833 176.094 -0.015 0.000 1.018 117 V CA -0.502 61.778 62.300 -0.034 0.000 0.841 117 V CB 0.998 32.786 31.823 -0.058 0.000 0.991 117 V HN 0.751 nan 8.190 nan 0.000 0.437 118 L N 6.555 127.801 121.223 0.040 0.000 2.456 118 L HA 0.249 4.585 4.340 -0.007 0.000 0.277 118 L C 0.916 177.829 176.870 0.072 0.000 1.124 118 L CA 0.759 55.630 54.840 0.051 0.000 0.880 118 L CB 0.180 42.313 42.059 0.123 0.000 1.192 118 L HN 0.477 nan 8.230 nan 0.000 0.463 119 I N 3.801 124.404 120.570 0.055 0.000 2.585 119 I HA 0.338 4.503 4.170 -0.007 0.000 0.254 119 I C 1.171 177.365 176.117 0.128 0.000 1.129 119 I CA 1.010 62.329 61.300 0.031 0.000 1.455 119 I CB -1.161 36.754 38.000 -0.142 0.000 1.111 119 I HN 0.731 nan 8.210 nan 0.000 0.433 120 G N 0.681 109.619 108.800 0.231 0.000 2.315 120 G HA2 0.231 4.187 3.960 -0.007 0.000 0.294 120 G HA3 0.231 4.187 3.960 -0.007 0.000 0.294 120 G C -1.288 173.789 174.900 0.296 0.000 1.300 120 G CA -0.723 44.544 45.100 0.278 0.000 0.843 120 G HN -0.198 nan 8.290 nan 0.000 0.527 121 K N -0.237 120.293 120.400 0.218 0.000 2.098 121 K HA 0.720 5.036 4.320 -0.007 0.000 0.258 121 K C -0.385 176.199 176.600 -0.026 0.000 0.973 121 K CA -0.578 55.748 56.287 0.064 0.000 0.898 121 K CB 1.742 34.253 32.500 0.017 0.000 1.057 121 K HN 0.415 nan 8.250 nan 0.000 0.447 122 L N 1.512 122.640 121.223 -0.158 0.000 2.334 122 L HA 0.328 4.663 4.340 -0.007 0.000 0.273 122 L C 0.453 177.244 176.870 -0.132 0.000 1.013 122 L CA -1.109 53.567 54.840 -0.275 0.000 0.816 122 L CB 1.356 43.187 42.059 -0.380 0.000 1.278 122 L HN 0.548 nan 8.230 nan 0.000 0.431 123 N N 2.951 121.587 118.700 -0.106 0.000 2.381 123 N HA 0.461 5.196 4.740 -0.007 0.000 0.241 123 N C -0.788 174.712 175.510 -0.017 0.000 1.279 123 N CA 0.240 53.277 53.050 -0.022 0.000 0.896 123 N CB 0.531 39.023 38.487 0.008 0.000 1.118 123 N HN 0.585 nan 8.380 nan 0.000 0.438 124 M N -1.376 118.237 119.600 0.021 0.000 3.012 124 M HA 0.421 4.897 4.480 -0.007 0.000 0.272 124 M C -1.488 174.834 176.300 0.037 0.000 1.187 124 M CA -1.044 54.268 55.300 0.021 0.000 0.813 124 M CB 1.002 33.608 32.600 0.010 0.000 1.626 124 M HN 0.134 nan 8.290 nan 0.000 0.507 125 D N 2.166 122.591 120.400 0.042 0.000 2.382 125 D HA 0.060 4.696 4.640 -0.007 0.000 0.240 125 D C -0.650 175.659 176.300 0.015 0.000 1.146 125 D CA 0.348 54.375 54.000 0.045 0.000 0.897 125 D CB 1.027 41.867 40.800 0.066 0.000 1.197 125 D HN 0.606 nan 8.370 nan 0.000 0.432 126 E N 0.984 121.190 120.200 0.010 0.000 2.480 126 E HA -0.113 4.233 4.350 -0.007 0.000 0.258 126 E C -0.150 176.450 176.600 -0.000 0.000 0.984 126 E CA -0.144 56.238 56.400 -0.029 0.000 0.930 126 E CB 0.015 29.726 29.700 0.019 0.000 0.936 126 E HN 0.297 nan 8.360 nan 0.000 0.466 127 F N 2.720 122.617 119.950 -0.089 0.000 3.100 127 F HA -0.361 4.163 4.527 -0.006 0.000 0.284 127 F C 1.047 176.712 175.800 -0.224 0.000 0.875 127 F CA 1.100 59.009 58.000 -0.152 0.000 1.039 127 F CB -1.906 36.951 39.000 -0.238 0.000 1.111 127 F HN 0.728 nan 8.300 nan 0.000 0.575 128 A N -1.626 121.187 122.820 -0.011 0.000 2.899 128 A HA -0.282 4.034 4.320 -0.007 0.000 0.257 128 A C 0.657 178.221 177.584 -0.035 0.000 1.335 128 A CA 1.435 53.490 52.037 0.031 0.000 0.924 128 A CB -1.885 17.221 19.000 0.178 0.000 1.105 128 A HN 0.477 nan 8.150 nan 0.000 0.765 129 M N -0.151 119.369 119.600 -0.133 0.000 2.047 129 M HA 0.540 5.016 4.480 -0.007 0.000 0.342 129 M C 0.584 176.951 176.300 0.112 0.000 1.058 129 M CA 0.849 56.105 55.300 -0.073 0.000 0.991 129 M CB 1.369 33.821 32.600 -0.247 0.000 1.474 129 M HN 1.361 nan 8.290 nan 0.000 0.419 130 G N 1.002 109.939 108.800 0.227 0.000 2.353 130 G HA2 0.340 4.296 3.960 -0.007 0.000 0.308 130 G HA3 0.340 4.296 3.960 -0.007 0.000 0.308 130 G C -0.552 174.478 174.900 0.217 0.000 1.418 130 G CA -0.389 44.839 45.100 0.214 0.000 0.966 130 G HN 0.680 nan 8.290 nan 0.000 0.638 131 G N -1.261 107.669 108.800 0.216 0.000 3.969 131 G HA2 0.549 4.505 3.960 -0.007 0.000 0.291 131 G HA3 0.549 4.505 3.960 -0.007 0.000 0.291 131 G C 0.818 175.884 174.900 0.276 0.000 1.016 131 G CA 1.281 46.517 45.100 0.227 0.000 0.819 131 G HN 1.842 nan 8.290 nan 0.000 0.493 132 S N -2.584 113.243 115.700 0.212 0.000 2.700 132 S HA 0.137 4.603 4.470 -0.007 0.000 0.272 132 S C 1.120 175.769 174.600 0.083 0.000 1.052 132 S CA 1.187 59.478 58.200 0.152 0.000 1.317 132 S CB 0.427 63.775 63.200 0.247 0.000 1.212 132 S HN 0.346 nan 8.310 nan 0.000 0.675 133 T N 1.828 116.434 114.554 0.087 0.000 6.974 133 T HA -0.199 4.147 4.350 -0.007 0.000 0.287 133 T C 0.702 175.437 174.700 0.059 0.000 2.146 133 T CA 1.691 63.828 62.100 0.062 0.000 3.451 133 T CB -1.949 66.944 68.868 0.041 0.000 1.630 133 T HN 0.686 nan 8.240 nan 0.000 1.173 134 E N 0.658 120.899 120.200 0.069 0.000 2.338 134 E HA -0.064 4.281 4.350 -0.007 0.000 0.197 134 E C 2.154 178.784 176.600 0.049 0.000 1.007 134 E CA 1.444 57.879 56.400 0.058 0.000 0.849 134 E CB -0.129 29.615 29.700 0.073 0.000 0.774 134 E HN 0.861 nan 8.360 nan 0.000 0.506 135 T N -1.736 112.851 114.554 0.054 0.000 3.148 135 T HA 0.011 4.357 4.350 -0.007 0.000 0.253 135 T C 1.067 175.793 174.700 0.044 0.000 1.134 135 T CA -0.094 62.034 62.100 0.046 0.000 1.051 135 T CB 0.207 69.104 68.868 0.048 0.000 0.959 135 T HN -0.058 nan 8.240 nan 0.000 0.525 136 S N 0.550 116.279 115.700 0.049 0.000 2.558 136 S HA -0.023 4.443 4.470 -0.007 0.000 0.293 136 S C 0.709 175.326 174.600 0.028 0.000 1.292 136 S CA -0.579 57.659 58.200 0.063 0.000 1.063 136 S CB 0.041 63.298 63.200 0.095 0.000 0.831 136 S HN 0.470 nan 8.310 nan 0.000 0.499 137 Y N 5.270 125.439 120.300 -0.218 0.000 2.439 137 Y HA 0.068 4.614 4.550 -0.006 0.000 0.292 137 Y C 0.828 176.408 175.900 -0.532 0.000 1.130 137 Y CA 1.257 59.092 58.100 -0.441 0.000 1.254 137 Y CB -0.156 37.886 38.460 -0.697 0.000 1.000 137 Y HN 0.786 nan 8.280 nan 0.000 0.554 138 F N 0.414 120.343 119.950 -0.036 0.000 2.343 138 F HA 0.197 4.720 4.527 -0.007 0.000 0.286 138 F C 0.587 176.334 175.800 -0.088 0.000 1.057 138 F CA 0.507 58.443 58.000 -0.106 0.000 1.365 138 F CB -0.085 38.906 39.000 -0.016 0.000 1.114 138 F HN -0.231 nan 8.300 nan 0.000 0.545 139 K N -0.425 120.056 120.400 0.134 0.000 2.607 139 K HA 0.379 4.695 4.320 -0.007 0.000 0.287 139 K C -1.510 175.119 176.600 0.049 0.000 0.996 139 K CA -1.039 55.287 56.287 0.066 0.000 0.876 139 K CB 1.537 34.082 32.500 0.075 0.000 1.496 139 K HN -0.229 nan 8.250 nan 0.000 0.415 140 K N 1.854 122.270 120.400 0.026 0.000 2.334 140 K HA 0.234 4.550 4.320 -0.007 0.000 0.265 140 K C -0.775 175.834 176.600 0.014 0.000 1.039 140 K CA -0.687 55.613 56.287 0.022 0.000 0.920 140 K CB 1.703 34.213 32.500 0.017 0.000 1.160 140 K HN 0.544 nan 8.250 nan 0.000 0.451 141 T N 1.797 116.360 114.554 0.015 0.000 2.926 141 T HA 0.133 4.478 4.350 -0.007 0.000 0.307 141 T C 0.461 175.159 174.700 -0.002 0.000 1.059 141 T CA -0.523 61.579 62.100 0.003 0.000 1.122 141 T CB 0.720 69.588 68.868 0.001 0.000 0.972 141 T HN 0.437 nan 8.240 nan 0.000 0.545 142 V N 0.988 120.893 119.914 -0.016 0.000 2.919 142 V HA 0.623 4.739 4.120 -0.007 0.000 0.316 142 V C 0.033 176.146 176.094 0.033 0.000 1.077 142 V CA -1.368 60.928 62.300 -0.006 0.000 0.977 142 V CB 1.961 33.757 31.823 -0.045 0.000 1.039 142 V HN 0.730 nan 8.190 nan 0.000 0.441 143 N N 2.902 121.651 118.700 0.081 0.000 2.442 143 N HA 0.320 5.056 4.740 -0.007 0.000 0.265 143 N C -1.883 173.775 175.510 0.246 0.000 1.138 143 N CA -1.568 51.574 53.050 0.153 0.000 0.956 143 N CB 1.662 40.228 38.487 0.131 0.000 1.067 143 N HN 0.480 nan 8.380 nan 0.000 0.474 144 P HA -0.059 nan 4.420 nan 0.000 0.219 144 P C 0.718 178.091 177.300 0.123 0.000 1.146 144 P CA 1.138 64.363 63.100 0.208 0.000 0.808 144 P CB 0.059 31.841 31.700 0.136 0.000 0.779 145 F N -1.358 118.678 119.950 0.143 0.000 2.456 145 F HA 0.068 4.591 4.527 -0.007 0.000 0.298 145 F C 0.728 176.541 175.800 0.023 0.000 1.104 145 F CA 0.956 59.002 58.000 0.078 0.000 1.435 145 F CB 0.113 39.154 39.000 0.069 0.000 1.078 145 F HN -0.127 nan 8.300 nan 0.000 0.546 146 D N -1.819 118.699 120.400 0.197 0.000 2.333 146 D HA 0.059 4.695 4.640 -0.007 0.000 0.225 146 D C 0.128 176.526 176.300 0.162 0.000 1.345 146 D CA -0.306 53.745 54.000 0.086 0.000 0.971 146 D CB -0.066 40.775 40.800 0.069 0.000 1.451 146 D HN 0.241 nan 8.370 nan 0.000 0.561 147 H N 1.436 120.523 119.070 0.027 0.000 2.560 147 H HA -0.022 4.530 4.556 -0.007 0.000 0.283 147 H C 1.061 176.395 175.328 0.009 0.000 1.028 147 H CA 0.436 56.496 56.048 0.019 0.000 1.221 147 H CB 0.880 30.651 29.762 0.015 0.000 1.363 147 H HN 0.083 nan 8.280 nan 0.000 0.594 148 K N 0.463 120.931 120.400 0.113 0.000 2.379 148 K HA 0.228 4.544 4.320 -0.007 0.000 0.194 148 K C 0.741 177.355 176.600 0.023 0.000 1.031 148 K CA 0.072 56.394 56.287 0.058 0.000 1.037 148 K CB 0.681 33.202 32.500 0.036 0.000 0.824 148 K HN 0.126 nan 8.250 nan 0.000 0.516 149 A N 1.427 124.254 122.820 0.013 0.000 2.282 149 A HA 0.498 4.814 4.320 -0.007 0.000 0.319 149 A C 0.292 177.820 177.584 -0.093 0.000 1.121 149 A CA -0.709 51.288 52.037 -0.067 0.000 0.836 149 A CB 0.811 19.760 19.000 -0.084 0.000 1.146 149 A HN -0.002 nan 8.150 nan 0.000 0.494 150 V N -1.055 118.716 119.914 -0.239 0.000 2.953 150 V HA 0.478 4.593 4.120 -0.007 0.000 0.304 150 V C -1.927 174.106 176.094 -0.101 0.000 1.073 150 V CA -1.150 61.022 62.300 -0.213 0.000 1.064 150 V CB 0.993 32.551 31.823 -0.441 0.000 1.047 150 V HN 0.750 nan 8.190 nan 0.000 0.478 151 P HA 0.305 nan 4.420 nan 0.000 0.261 151 P C 0.676 178.060 177.300 0.140 0.000 1.268 151 P CA 1.126 64.277 63.100 0.085 0.000 0.833 151 P CB 0.291 32.023 31.700 0.054 0.000 1.231 152 G N -0.946 107.951 108.800 0.162 0.000 2.631 152 G HA2 0.267 4.223 3.960 -0.007 0.000 0.504 152 G HA3 0.267 4.223 3.960 -0.007 0.000 0.504 152 G C -0.545 174.371 174.900 0.027 0.000 1.306 152 G CA -0.645 44.501 45.100 0.077 0.000 0.897 152 G HN 0.540 nan 8.290 nan 0.000 0.520 153 G N -2.237 106.563 108.800 -0.000 0.000 2.646 153 G HA2 0.745 4.701 3.960 -0.007 0.000 0.291 153 G HA3 0.745 4.701 3.960 -0.007 0.000 0.291 153 G C 0.714 175.645 174.900 0.051 0.000 1.445 153 G CA 0.805 45.934 45.100 0.048 0.000 0.814 153 G HN 2.072 nan 8.290 nan 0.000 0.495 154 S N -1.128 114.625 115.700 0.087 0.000 2.562 154 S HA 0.069 4.535 4.470 -0.007 0.000 0.221 154 S C 1.272 175.901 174.600 0.048 0.000 0.975 154 S CA 0.849 59.100 58.200 0.085 0.000 0.918 154 S CB 0.229 63.499 63.200 0.117 0.000 0.772 154 S HN 0.401 nan 8.310 nan 0.000 0.531 155 S N 1.841 117.558 115.700 0.029 0.000 2.815 155 S HA 0.357 4.822 4.470 -0.007 0.000 0.254 155 S C 1.634 176.227 174.600 -0.012 0.000 1.197 155 S CA -0.019 58.183 58.200 0.004 0.000 1.216 155 S CB -0.226 62.974 63.200 -0.000 0.000 0.871 155 S HN 0.688 nan 8.310 nan 0.000 0.473 156 G N 2.241 111.040 108.800 -0.001 0.000 2.440 156 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.218 156 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.218 156 G C 1.414 176.299 174.900 -0.025 0.000 1.154 156 G CA 0.758 45.857 45.100 -0.000 0.000 0.767 156 G HN 0.597 nan 8.290 nan 0.000 0.552 157 G N 0.448 109.216 108.800 -0.053 0.000 2.422 157 G HA2 -0.128 3.827 3.960 -0.007 0.000 0.218 157 G HA3 -0.128 3.827 3.960 -0.007 0.000 0.218 157 G C 2.125 176.929 174.900 -0.160 0.000 1.146 157 G CA 1.407 46.436 45.100 -0.117 0.000 0.769 157 G HN 0.425 nan 8.290 nan 0.000 0.547 158 S N 0.909 116.534 115.700 -0.125 0.000 2.382 158 S HA 0.009 4.475 4.470 -0.007 0.000 0.228 158 S C 2.739 177.291 174.600 -0.079 0.000 1.027 158 S CA 1.199 59.327 58.200 -0.121 0.000 0.991 158 S CB -0.272 62.881 63.200 -0.078 0.000 0.823 158 S HN 0.582 nan 8.310 nan 0.000 0.469 159 A N 1.437 124.233 122.820 -0.039 0.000 1.872 159 A HA 0.294 4.609 4.320 -0.007 0.000 0.214 159 A C 2.348 179.946 177.584 0.022 0.000 1.187 159 A CA 1.415 53.454 52.037 0.003 0.000 0.614 159 A CB -1.065 17.952 19.000 0.028 0.000 0.826 159 A HN 0.486 nan 8.150 nan 0.000 0.442 160 A N 0.066 122.893 122.820 0.013 0.000 1.877 160 A HA 0.155 4.471 4.320 -0.007 0.000 0.216 160 A C 2.496 180.083 177.584 0.004 0.000 1.186 160 A CA 2.103 54.161 52.037 0.035 0.000 0.620 160 A CB -1.057 17.954 19.000 0.018 0.000 0.822 160 A HN 1.063 nan 8.150 nan 0.000 0.443 161 A N -0.709 122.071 122.820 -0.067 0.000 1.933 161 A HA 0.005 4.320 4.320 -0.007 0.000 0.218 161 A C 2.212 179.766 177.584 -0.050 0.000 1.175 161 A CA 1.859 53.852 52.037 -0.074 0.000 0.628 161 A CB -0.757 18.094 19.000 -0.247 0.000 0.814 161 A HN 0.385 nan 8.150 nan 0.000 0.444 162 V N -0.566 119.310 119.914 -0.064 0.000 2.407 162 V HA -0.130 3.985 4.120 -0.007 0.000 0.245 162 V C 2.987 179.015 176.094 -0.109 0.000 1.041 162 V CA 1.677 63.924 62.300 -0.088 0.000 1.040 162 V CB -0.989 30.784 31.823 -0.084 0.000 0.671 162 V HN 0.584 nan 8.190 nan 0.000 0.455 163 A N -0.065 122.743 122.820 -0.020 0.000 2.015 163 A HA 0.046 4.362 4.320 -0.007 0.000 0.219 163 A C 2.163 179.825 177.584 0.129 0.000 1.163 163 A CA 1.621 53.704 52.037 0.076 0.000 0.646 163 A CB -0.458 18.737 19.000 0.324 0.000 0.806 163 A HN 0.561 nan 8.150 nan 0.000 0.448 164 A N -1.425 121.444 122.820 0.082 0.000 2.251 164 A HA 0.431 4.747 4.320 -0.007 0.000 0.209 164 A C 1.579 179.186 177.584 0.039 0.000 1.187 164 A CA 0.963 53.057 52.037 0.096 0.000 0.823 164 A CB -1.000 18.038 19.000 0.063 0.000 0.846 164 A HN 1.839 nan 8.150 nan 0.000 0.486 165 G N -0.630 108.131 108.800 -0.066 0.000 2.272 165 G HA2 -0.235 3.720 3.960 -0.007 0.000 0.280 165 G HA3 -0.235 3.720 3.960 -0.007 0.000 0.280 165 G C 0.542 175.226 174.900 -0.360 0.000 1.067 165 G CA 0.564 45.403 45.100 -0.435 0.000 0.902 165 G HN 0.440 nan 8.290 nan 0.000 0.500 166 L N -1.497 119.635 121.223 -0.152 0.000 2.316 166 L HA 0.343 4.679 4.340 -0.007 0.000 0.207 166 L C 1.265 178.092 176.870 -0.071 0.000 1.070 166 L CA 1.206 56.006 54.840 -0.067 0.000 0.820 166 L CB 0.066 42.210 42.059 0.141 0.000 0.992 166 L HN 0.492 nan 8.230 nan 0.000 0.466 167 V N -5.261 114.619 119.914 -0.057 0.000 3.049 167 V HA 0.399 4.514 4.120 -0.007 0.000 0.309 167 V C -2.381 173.661 176.094 -0.087 0.000 1.148 167 V CA -1.348 60.916 62.300 -0.061 0.000 0.990 167 V CB 1.734 33.562 31.823 0.008 0.000 1.039 167 V HN -0.188 nan 8.190 nan 0.000 0.430 168 P HA 0.177 nan 4.420 nan 0.000 0.240 168 P C -0.156 177.107 177.300 -0.061 0.000 1.190 168 P CA 0.548 63.603 63.100 -0.075 0.000 0.781 168 P CB 0.190 31.854 31.700 -0.060 0.000 0.931 169 L N -2.975 118.215 121.223 -0.054 0.000 2.582 169 L HA 0.797 5.133 4.340 -0.007 0.000 0.257 169 L C -1.076 175.764 176.870 -0.049 0.000 0.974 169 L CA -0.949 53.864 54.840 -0.044 0.000 0.851 169 L CB 1.937 43.976 42.059 -0.033 0.000 1.424 169 L HN -0.168 nan 8.230 nan 0.000 0.412 170 S N 1.575 117.246 115.700 -0.049 0.000 2.579 170 S HA 0.846 5.311 4.470 -0.007 0.000 0.272 170 S C -1.120 173.452 174.600 -0.046 0.000 1.141 170 S CA -0.892 57.270 58.200 -0.064 0.000 0.843 170 S CB 1.536 64.678 63.200 -0.097 0.000 1.122 170 S HN 0.849 nan 8.310 nan 0.000 0.468 171 L N 1.515 122.710 121.223 -0.047 0.000 2.325 171 L HA 0.833 5.169 4.340 -0.007 0.000 0.278 171 L C 0.710 177.563 176.870 -0.028 0.000 1.023 171 L CA -0.592 54.231 54.840 -0.028 0.000 0.811 171 L CB 1.806 43.852 42.059 -0.022 0.000 1.249 171 L HN 1.046 nan 8.230 nan 0.000 0.431 172 G N 0.635 109.429 108.800 -0.010 0.000 3.105 172 G HA2 0.705 4.661 3.960 -0.007 0.000 0.277 172 G HA3 0.705 4.661 3.960 -0.007 0.000 0.277 172 G C -1.333 173.580 174.900 0.023 0.000 1.375 172 G CA -0.374 44.726 45.100 -0.001 0.000 0.962 172 G HN 0.578 nan 8.290 nan 0.000 0.541 173 S N -0.844 114.882 115.700 0.044 0.000 2.549 173 S HA 0.673 5.139 4.470 -0.007 0.000 0.280 173 S C -1.993 172.654 174.600 0.079 0.000 1.109 173 S CA -0.748 57.494 58.200 0.071 0.000 0.905 173 S CB 2.715 65.978 63.200 0.105 0.000 1.081 173 S HN 0.563 nan 8.310 nan 0.000 0.477 174 D N 0.825 121.270 120.400 0.075 0.000 2.620 174 D HA 0.468 5.103 4.640 -0.007 0.000 0.252 174 D C -0.017 176.324 176.300 0.068 0.000 1.207 174 D CA -0.361 53.673 54.000 0.057 0.000 0.884 174 D CB 2.330 43.138 40.800 0.013 0.000 1.262 174 D HN 0.597 nan 8.370 nan 0.000 0.552 175 T N 1.222 115.825 114.554 0.080 0.000 2.999 175 T HA 0.247 4.593 4.350 -0.007 0.000 0.247 175 T C 1.164 175.858 174.700 -0.010 0.000 1.012 175 T CA 0.265 62.397 62.100 0.054 0.000 1.048 175 T CB 0.845 69.705 68.868 -0.013 0.000 1.020 175 T HN 0.484 nan 8.240 nan 0.000 0.478 176 G N -0.238 108.454 108.800 -0.181 0.000 4.385 176 G HA2 0.481 4.437 3.960 -0.007 0.000 0.283 176 G HA3 0.481 4.437 3.960 -0.007 0.000 0.283 176 G C 0.732 175.410 174.900 -0.371 0.000 1.020 176 G CA 0.118 44.801 45.100 -0.696 0.000 0.790 176 G HN 0.657 nan 8.290 nan 0.000 0.420 177 G N -0.149 108.548 108.800 -0.171 0.000 2.173 177 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.142 177 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.142 177 G C 1.125 175.980 174.900 -0.074 0.000 1.019 177 G CA 0.487 45.511 45.100 -0.126 0.000 0.699 177 G HN 0.353 nan 8.290 nan 0.000 0.495 178 S N -0.330 115.361 115.700 -0.016 0.000 2.493 178 S HA 0.116 4.581 4.470 -0.007 0.000 0.243 178 S C 2.073 176.671 174.600 -0.002 0.000 0.991 178 S CA 1.236 59.449 58.200 0.023 0.000 0.957 178 S CB -0.053 63.209 63.200 0.104 0.000 0.756 178 S HN 0.578 nan 8.310 nan 0.000 0.521 179 I N -0.194 120.365 120.570 -0.020 0.000 3.194 179 I HA 0.066 4.232 4.170 -0.007 0.000 0.271 179 I C 2.303 178.394 176.117 -0.044 0.000 1.150 179 I CA 0.229 61.516 61.300 -0.022 0.000 1.440 179 I CB 0.020 38.014 38.000 -0.010 0.000 1.276 179 I HN 0.065 nan 8.210 nan 0.000 0.457 180 R N 0.560 121.024 120.500 -0.060 0.000 2.075 180 R HA -0.173 4.162 4.340 -0.007 0.000 0.232 180 R C 2.261 178.487 176.300 -0.123 0.000 1.126 180 R CA 1.188 57.243 56.100 -0.074 0.000 0.963 180 R CB -0.360 29.892 30.300 -0.080 0.000 0.858 180 R HN 0.343 nan 8.270 nan 0.000 0.435 181 Q N 0.868 120.559 119.800 -0.181 0.000 2.050 181 Q HA -0.094 4.242 4.340 -0.007 0.000 0.202 181 Q C -0.811 174.924 176.000 -0.441 0.000 0.980 181 Q CA 1.534 57.130 55.803 -0.345 0.000 0.840 181 Q CB -0.676 27.848 28.738 -0.357 0.000 0.898 181 Q HN 0.227 nan 8.270 nan 0.000 0.424 182 P HA -0.046 nan 4.420 nan 0.000 0.221 182 P C 0.834 178.110 177.300 -0.039 0.000 1.150 182 P CA 1.599 64.607 63.100 -0.153 0.000 0.800 182 P CB -0.176 31.483 31.700 -0.068 0.000 0.787 183 A N 0.797 123.595 122.820 -0.037 0.000 1.898 183 A HA -0.022 4.293 4.320 -0.007 0.000 0.216 183 A C 2.480 180.088 177.584 0.040 0.000 1.181 183 A CA 1.997 54.048 52.037 0.022 0.000 0.620 183 A CB -1.483 17.530 19.000 0.022 0.000 0.819 183 A HN 0.212 nan 8.150 nan 0.000 0.442 184 A N -1.108 121.709 122.820 -0.005 0.000 1.877 184 A HA -0.086 4.230 4.320 -0.007 0.000 0.216 184 A C 2.116 179.785 177.584 0.142 0.000 1.186 184 A CA 1.609 53.666 52.037 0.033 0.000 0.620 184 A CB -0.832 18.160 19.000 -0.012 0.000 0.822 184 A HN 0.524 nan 8.150 nan 0.000 0.443 185 Y N -0.542 119.737 120.300 -0.036 0.000 2.224 185 Y HA -0.180 4.366 4.550 -0.007 0.000 0.289 185 Y C 2.534 178.405 175.900 -0.049 0.000 1.146 185 Y CA 0.313 58.381 58.100 -0.054 0.000 1.182 185 Y CB -1.193 37.228 38.460 -0.064 0.000 0.983 185 Y HN 0.358 nan 8.280 nan 0.000 0.524 186 C N -0.491 118.912 119.300 0.173 0.000 2.625 186 C HA 0.431 4.887 4.460 -0.007 0.000 0.285 186 C C 1.740 176.813 174.990 0.137 0.000 1.279 186 C CA 0.281 59.417 59.018 0.197 0.000 1.698 186 C CB -1.164 26.712 27.740 0.227 0.000 1.821 186 C HN 0.769 nan 8.230 nan 0.000 0.600 187 G N 1.602 110.379 108.800 -0.037 0.000 2.305 187 G HA2 -0.168 3.787 3.960 -0.007 0.000 0.287 187 G HA3 -0.168 3.787 3.960 -0.007 0.000 0.287 187 G C 0.018 175.082 174.900 0.274 0.000 1.036 187 G CA 0.755 45.826 45.100 -0.050 0.000 0.887 187 G HN 0.909 nan 8.290 nan 0.000 0.505 188 V N -3.997 116.057 119.914 0.232 0.000 3.181 188 V HA 0.889 5.004 4.120 -0.007 0.000 0.314 188 V C 0.577 176.779 176.094 0.180 0.000 1.173 188 V CA -1.251 61.192 62.300 0.238 0.000 1.052 188 V CB 2.004 33.905 31.823 0.131 0.000 1.123 188 V HN 0.498 nan 8.190 nan 0.000 0.454 189 V N 1.136 121.151 119.914 0.168 0.000 2.383 189 V HA 0.769 4.884 4.120 -0.007 0.000 0.275 189 V C 0.732 176.893 176.094 0.112 0.000 1.036 189 V CA 0.599 62.997 62.300 0.164 0.000 0.889 189 V CB 0.564 32.510 31.823 0.205 0.000 0.985 189 V HN 1.269 nan 8.190 nan 0.000 0.459 190 G N 4.538 113.392 108.800 0.090 0.000 2.666 190 G HA2 0.646 4.601 3.960 -0.007 0.000 0.303 190 G HA3 0.646 4.601 3.960 -0.007 0.000 0.303 190 G C -1.177 173.746 174.900 0.038 0.000 1.412 190 G CA -0.670 44.462 45.100 0.053 0.000 0.979 190 G HN 0.615 nan 8.290 nan 0.000 0.507 191 M N 2.419 122.037 119.600 0.031 0.000 2.311 191 M HA 0.567 5.042 4.480 -0.007 0.000 0.325 191 M C -0.627 175.654 176.300 -0.032 0.000 1.061 191 M CA -0.771 54.521 55.300 -0.014 0.000 0.957 191 M CB 1.815 34.410 32.600 -0.009 0.000 1.646 191 M HN 0.323 nan 8.290 nan 0.000 0.434 192 K N 7.571 127.939 120.400 -0.055 0.000 2.334 192 K HA 0.534 4.850 4.320 -0.007 0.000 0.265 192 K C -2.756 173.796 176.600 -0.080 0.000 1.039 192 K CA -1.762 54.496 56.287 -0.047 0.000 0.920 192 K CB 1.062 33.538 32.500 -0.040 0.000 1.160 192 K HN 0.460 nan 8.250 nan 0.000 0.451 193 P HA 0.022 nan 4.420 nan 0.000 0.275 193 P C -0.516 176.714 177.300 -0.117 0.000 1.270 193 P CA -0.271 62.754 63.100 -0.124 0.000 0.791 193 P CB 0.331 31.967 31.700 -0.107 0.000 1.089 194 T N 0.190 114.633 114.554 -0.185 0.000 2.946 194 T HA -0.080 4.266 4.350 -0.007 0.000 0.311 194 T C 0.113 174.728 174.700 -0.143 0.000 1.063 194 T CA 0.499 62.424 62.100 -0.292 0.000 1.139 194 T CB -0.582 67.831 68.868 -0.759 0.000 0.994 194 T HN 0.243 nan 8.240 nan 0.000 0.547 195 Y N 2.086 122.278 120.300 -0.180 0.000 2.650 195 Y HA 0.315 4.861 4.550 -0.008 0.000 0.331 195 Y C 1.297 177.215 175.900 0.030 0.000 1.165 195 Y CA 1.248 59.316 58.100 -0.053 0.000 1.473 195 Y CB -0.368 38.070 38.460 -0.036 0.000 1.224 195 Y HN 0.927 nan 8.280 nan 0.000 0.533 196 G N 4.368 112.965 108.800 -0.340 0.000 2.218 196 G HA2 -0.317 3.638 3.960 -0.007 0.000 0.216 196 G HA3 -0.317 3.638 3.960 -0.007 0.000 0.216 196 G C 1.115 176.097 174.900 0.138 0.000 0.994 196 G CA 0.335 45.384 45.100 -0.085 0.000 0.637 196 G HN 0.654 nan 8.290 nan 0.000 0.505 197 R N 0.661 121.258 120.500 0.162 0.000 2.115 197 R HA 0.360 4.695 4.340 -0.007 0.000 0.226 197 R C 0.731 177.113 176.300 0.135 0.000 1.100 197 R CA 1.760 58.006 56.100 0.243 0.000 0.980 197 R CB -0.035 30.384 30.300 0.198 0.000 0.875 197 R HN 0.485 nan 8.270 nan 0.000 0.445 198 V N 0.543 120.488 119.914 0.053 0.000 2.588 198 V HA 0.303 4.418 4.120 -0.007 0.000 0.304 198 V C -0.377 175.731 176.094 0.024 0.000 1.042 198 V CA -1.038 61.291 62.300 0.049 0.000 0.877 198 V CB 1.600 33.447 31.823 0.039 0.000 0.996 198 V HN 0.246 nan 8.190 nan 0.000 0.425 199 S N 3.683 119.418 115.700 0.058 0.000 2.558 199 S HA 0.126 4.592 4.470 -0.007 0.000 0.288 199 S C 1.012 175.667 174.600 0.092 0.000 1.318 199 S CA 0.130 58.378 58.200 0.081 0.000 1.056 199 S CB 0.259 63.538 63.200 0.132 0.000 0.853 199 S HN 0.711 nan 8.310 nan 0.000 0.505 200 R N 2.230 122.795 120.500 0.107 0.000 2.362 200 R HA 0.148 4.484 4.340 -0.007 0.000 0.227 200 R C -0.294 176.121 176.300 0.191 0.000 0.905 200 R CA -0.218 55.954 56.100 0.120 0.000 1.067 200 R CB 0.116 30.472 30.300 0.094 0.000 1.078 200 R HN 0.637 nan 8.270 nan 0.000 0.516 201 F N 1.529 121.538 119.950 0.098 0.000 2.502 201 F HA 0.231 4.753 4.527 -0.008 0.000 0.371 201 F C 1.169 177.084 175.800 0.191 0.000 1.083 201 F CA 0.908 58.997 58.000 0.148 0.000 1.174 201 F CB 0.569 39.651 39.000 0.136 0.000 1.096 201 F HN 0.324 nan 8.300 nan 0.000 0.545 202 G N 4.687 113.302 108.800 -0.308 0.000 2.179 202 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.220 202 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.220 202 G C -0.696 174.174 174.900 -0.050 0.000 0.990 202 G CA -0.091 44.876 45.100 -0.222 0.000 0.646 202 G HN 0.829 nan 8.290 nan 0.000 0.517 203 L N 2.271 123.513 121.223 0.032 0.000 2.265 203 L HA 0.720 5.056 4.340 -0.007 0.000 0.289 203 L C 0.565 177.518 176.870 0.138 0.000 1.033 203 L CA -0.926 53.965 54.840 0.085 0.000 0.814 203 L CB 1.590 43.712 42.059 0.105 0.000 1.203 203 L HN 0.089 nan 8.230 nan 0.000 0.423 204 V N 6.248 126.263 119.914 0.168 0.000 2.434 204 V HA 0.202 4.317 4.120 -0.007 0.000 0.281 204 V C 1.135 177.401 176.094 0.287 0.000 1.005 204 V CA 0.160 62.614 62.300 0.258 0.000 1.089 204 V CB -0.116 31.897 31.823 0.317 0.000 0.978 204 V HN 0.976 nan 8.190 nan 0.000 0.474 205 A N 5.749 128.734 122.820 0.275 0.000 2.511 205 A HA 0.384 4.700 4.320 -0.007 0.000 0.242 205 A C 0.321 178.115 177.584 0.351 0.000 1.069 205 A CA 0.076 52.279 52.037 0.276 0.000 0.763 205 A CB 0.162 19.290 19.000 0.215 0.000 1.001 205 A HN 0.782 nan 8.150 nan 0.000 0.498 206 F N 2.016 122.052 119.950 0.144 0.000 2.444 206 F HA 0.593 5.115 4.527 -0.008 0.000 0.263 206 F C 0.800 176.638 175.800 0.063 0.000 0.912 206 F CA 0.148 58.211 58.000 0.105 0.000 1.122 206 F CB -0.328 38.748 39.000 0.126 0.000 1.246 206 F HN 0.612 nan 8.300 nan 0.000 0.752 207 A N 0.544 123.388 122.820 0.039 0.000 2.409 207 A HA 0.546 4.861 4.320 -0.007 0.000 0.300 207 A C 0.721 178.319 177.584 0.024 0.000 1.273 207 A CA 0.124 52.093 52.037 -0.113 0.000 0.774 207 A CB 0.457 19.196 19.000 -0.436 0.000 1.144 207 A HN 0.327 nan 8.150 nan 0.000 0.472 208 S N 1.141 116.898 115.700 0.094 0.000 2.402 208 S HA -0.189 4.277 4.470 -0.007 0.000 0.233 208 S C 2.088 176.806 174.600 0.197 0.000 1.030 208 S CA 2.174 60.469 58.200 0.159 0.000 1.003 208 S CB -0.109 63.180 63.200 0.148 0.000 0.813 208 S HN 1.191 nan 8.310 nan 0.000 0.477 209 S N 0.031 115.766 115.700 0.057 0.000 2.593 209 S HA 0.289 4.754 4.470 -0.007 0.000 0.217 209 S C 1.249 175.687 174.600 -0.270 0.000 0.966 209 S CA 0.010 58.132 58.200 -0.129 0.000 0.914 209 S CB -0.148 62.971 63.200 -0.135 0.000 0.776 209 S HN 0.430 nan 8.310 nan 0.000 0.523 210 L N -0.020 121.182 121.223 -0.035 0.000 2.730 210 L HA 0.350 4.685 4.340 -0.007 0.000 0.236 210 L C -0.274 176.677 176.870 0.135 0.000 1.061 210 L CA -0.248 54.590 54.840 -0.005 0.000 0.898 210 L CB -0.211 41.835 42.059 -0.023 0.000 1.270 210 L HN 0.106 nan 8.230 nan 0.000 0.500 211 D N 1.669 122.167 120.400 0.165 0.000 2.449 211 D HA 0.262 4.897 4.640 -0.007 0.000 0.236 211 D C -0.116 176.304 176.300 0.200 0.000 1.149 211 D CA 0.802 54.906 54.000 0.173 0.000 0.878 211 D CB 0.873 41.781 40.800 0.181 0.000 1.198 211 D HN -0.078 nan 8.370 nan 0.000 0.446 212 Q N 0.539 120.414 119.800 0.125 0.000 2.443 212 Q HA 0.389 4.725 4.340 -0.007 0.000 0.258 212 Q C -1.468 174.563 176.000 0.052 0.000 0.967 212 Q CA -0.312 55.533 55.803 0.070 0.000 0.951 212 Q CB 1.187 29.964 28.738 0.065 0.000 1.459 212 Q HN 0.412 nan 8.270 nan 0.000 0.415 213 I N 1.973 122.565 120.570 0.038 0.000 2.581 213 I HA 0.812 4.978 4.170 -0.007 0.000 0.288 213 I C 0.711 176.839 176.117 0.018 0.000 1.047 213 I CA -0.081 61.239 61.300 0.034 0.000 1.374 213 I CB 1.438 39.459 38.000 0.035 0.000 1.423 213 I HN 0.694 nan 8.210 nan 0.000 0.549 214 G N 5.535 114.343 108.800 0.013 0.000 2.677 214 G HA2 0.605 4.561 3.960 -0.007 0.000 0.291 214 G HA3 0.605 4.561 3.960 -0.007 0.000 0.291 214 G C -3.207 171.697 174.900 0.008 0.000 1.435 214 G CA -0.887 44.217 45.100 0.005 0.000 0.826 214 G HN 0.315 nan 8.290 nan 0.000 0.491 215 P HA 0.668 nan 4.420 nan 0.000 0.287 215 P C -1.335 175.979 177.300 0.025 0.000 1.270 215 P CA -0.615 62.495 63.100 0.016 0.000 0.844 215 P CB 2.400 34.115 31.700 0.025 0.000 1.068 216 L N 2.065 123.295 121.223 0.011 0.000 2.385 216 L HA 0.663 4.999 4.340 -0.007 0.000 0.273 216 L C 0.699 177.571 176.870 0.004 0.000 0.990 216 L CA 0.116 54.964 54.840 0.015 0.000 0.821 216 L CB 2.114 44.171 42.059 -0.003 0.000 1.279 216 L HN 0.570 nan 8.230 nan 0.000 0.412 217 T N -1.827 112.738 114.554 0.019 0.000 2.754 217 T HA 0.482 4.828 4.350 -0.007 0.000 0.296 217 T C 0.519 175.213 174.700 -0.011 0.000 1.205 217 T CA -0.884 61.213 62.100 -0.005 0.000 1.009 217 T CB 1.585 70.463 68.868 0.016 0.000 1.368 217 T HN 0.425 nan 8.240 nan 0.000 0.509 218 R N 0.478 120.939 120.500 -0.065 0.000 2.300 218 R HA 0.275 4.610 4.340 -0.007 0.000 0.199 218 R C -0.133 176.239 176.300 0.120 0.000 0.920 218 R CA 0.348 56.387 56.100 -0.101 0.000 1.046 218 R CB -0.172 29.937 30.300 -0.318 0.000 0.984 218 R HN 0.782 nan 8.270 nan 0.000 0.493 219 N N -3.553 115.205 118.700 0.097 0.000 2.708 219 N HA 0.082 4.817 4.740 -0.007 0.000 0.257 219 N C 0.333 175.966 175.510 0.205 0.000 1.373 219 N CA -0.755 52.408 53.050 0.188 0.000 0.843 219 N CB 0.999 39.458 38.487 -0.048 0.000 1.503 219 N HN -0.362 nan 8.380 nan 0.000 0.504 220 V N 0.154 120.240 119.914 0.288 0.000 2.295 220 V HA -0.199 3.917 4.120 -0.007 0.000 0.246 220 V C 2.404 178.603 176.094 0.175 0.000 1.049 220 V CA 2.156 64.640 62.300 0.306 0.000 1.024 220 V CB -0.780 31.289 31.823 0.410 0.000 0.648 220 V HN 0.868 nan 8.190 nan 0.000 0.447 221 K N 0.087 120.595 120.400 0.179 0.000 2.057 221 K HA -0.219 4.097 4.320 -0.007 0.000 0.207 221 K C 1.792 178.365 176.600 -0.045 0.000 1.049 221 K CA 1.884 58.186 56.287 0.025 0.000 0.931 221 K CB -0.274 32.263 32.500 0.062 0.000 0.714 221 K HN 0.405 nan 8.250 nan 0.000 0.440 222 D N 0.368 120.770 120.400 0.002 0.000 2.144 222 D HA -0.181 4.455 4.640 -0.007 0.000 0.199 222 D C 1.640 177.919 176.300 -0.035 0.000 0.984 222 D CA 0.765 54.755 54.000 -0.016 0.000 0.834 222 D CB -0.323 40.474 40.800 -0.006 0.000 0.955 222 D HN 0.294 nan 8.370 nan 0.000 0.465 223 N N 0.352 119.041 118.700 -0.018 0.000 2.084 223 N HA -0.144 4.591 4.740 -0.007 0.000 0.190 223 N C 1.671 177.082 175.510 -0.165 0.000 1.030 223 N CA 1.380 54.430 53.050 -0.000 0.000 0.849 223 N CB 0.065 38.656 38.487 0.173 0.000 1.012 223 N HN 0.091 nan 8.380 nan 0.000 0.423 224 A N 1.297 123.786 122.820 -0.552 0.000 1.930 224 A HA -0.046 4.270 4.320 -0.007 0.000 0.217 224 A C 2.332 179.802 177.584 -0.189 0.000 1.175 224 A CA 0.718 52.280 52.037 -0.793 0.000 0.627 224 A CB -0.549 17.813 19.000 -1.062 0.000 0.815 224 A HN 0.323 nan 8.150 nan 0.000 0.443 225 I N -0.314 120.180 120.570 -0.127 0.000 2.208 225 I HA -0.231 3.935 4.170 -0.007 0.000 0.245 225 I C 2.275 178.401 176.117 0.014 0.000 1.097 225 I CA 1.261 62.543 61.300 -0.030 0.000 1.363 225 I CB -0.285 37.697 38.000 -0.029 0.000 1.051 225 I HN 0.162 nan 8.210 nan 0.000 0.413 226 V N 0.441 120.354 119.914 -0.002 0.000 2.453 226 V HA -0.235 3.880 4.120 -0.007 0.000 0.247 226 V C 2.327 178.453 176.094 0.053 0.000 1.048 226 V CA 1.283 63.594 62.300 0.020 0.000 1.049 226 V CB -0.474 31.352 31.823 0.006 0.000 0.672 226 V HN 0.343 nan 8.190 nan 0.000 0.457 227 L N 0.366 121.622 121.223 0.055 0.000 2.083 227 L HA -0.150 4.185 4.340 -0.007 0.000 0.209 227 L C 2.375 179.409 176.870 0.274 0.000 1.083 227 L CA 1.863 56.748 54.840 0.075 0.000 0.752 227 L CB -0.667 41.322 42.059 -0.116 0.000 0.899 227 L HN 0.367 nan 8.230 nan 0.000 0.433 228 E N -0.570 119.850 120.200 0.366 0.000 2.085 228 E HA -0.245 4.100 4.350 -0.007 0.000 0.194 228 E C 2.120 178.825 176.600 0.174 0.000 0.994 228 E CA 1.208 57.806 56.400 0.330 0.000 0.801 228 E CB -0.276 29.524 29.700 0.167 0.000 0.743 228 E HN 0.661 nan 8.360 nan 0.000 0.453 229 A N 1.348 124.239 122.820 0.119 0.000 1.968 229 A HA -0.101 4.215 4.320 -0.007 0.000 0.217 229 A C 2.177 179.806 177.584 0.076 0.000 1.169 229 A CA 1.057 53.140 52.037 0.076 0.000 0.638 229 A CB -0.535 18.494 19.000 0.048 0.000 0.812 229 A HN 0.400 nan 8.150 nan 0.000 0.446 230 I N -4.007 116.617 120.570 0.090 0.000 3.783 230 I HA 0.197 4.363 4.170 -0.007 0.000 0.310 230 I C 0.429 176.607 176.117 0.102 0.000 1.274 230 I CA -0.084 61.263 61.300 0.077 0.000 1.294 230 I CB 0.125 38.158 38.000 0.054 0.000 1.051 230 I HN -0.027 nan 8.210 nan 0.000 0.435 231 S N 1.350 117.143 115.700 0.154 0.000 2.614 231 S HA 0.716 5.182 4.470 -0.007 0.000 0.265 231 S C 0.292 174.974 174.600 0.137 0.000 1.303 231 S CA 0.288 58.598 58.200 0.183 0.000 1.000 231 S CB 1.103 64.510 63.200 0.344 0.000 0.935 231 S HN 0.779 nan 8.310 nan 0.000 0.551 232 G N -0.342 108.531 108.800 0.122 0.000 2.402 232 G HA2 0.436 4.392 3.960 -0.007 0.000 0.666 232 G HA3 0.436 4.392 3.960 -0.007 0.000 0.666 232 G C -0.610 174.322 174.900 0.053 0.000 1.402 232 G CA -0.597 44.547 45.100 0.073 0.000 0.920 232 G HN 0.976 nan 8.290 nan 0.000 0.651 233 A N 0.383 123.218 122.820 0.026 0.000 2.466 233 A HA 0.580 4.895 4.320 -0.007 0.000 0.238 233 A C 0.301 177.895 177.584 0.018 0.000 1.074 233 A CA 1.231 53.277 52.037 0.015 0.000 0.774 233 A CB 0.785 19.781 19.000 -0.006 0.000 1.015 233 A HN 1.579 nan 8.150 nan 0.000 0.498 234 D N 0.387 120.794 120.400 0.013 0.000 2.855 234 D HA 0.302 4.938 4.640 -0.007 0.000 0.241 234 D C 0.670 176.952 176.300 -0.030 0.000 1.277 234 D CA 0.049 54.049 54.000 0.001 0.000 0.918 234 D CB 1.483 42.302 40.800 0.032 0.000 1.462 234 D HN 0.515 nan 8.370 nan 0.000 0.559 235 V N 2.001 121.883 119.914 -0.053 0.000 2.867 235 V HA -0.066 4.050 4.120 -0.007 0.000 0.260 235 V C 1.074 177.093 176.094 -0.124 0.000 1.099 235 V CA 1.193 63.450 62.300 -0.071 0.000 1.122 235 V CB -0.539 31.243 31.823 -0.068 0.000 0.708 235 V HN 0.504 nan 8.190 nan 0.000 0.490 236 N N 0.804 119.377 118.700 -0.212 0.000 2.398 236 N HA 0.059 4.794 4.740 -0.007 0.000 0.188 236 N C 0.047 175.442 175.510 -0.192 0.000 1.122 236 N CA 0.784 53.584 53.050 -0.418 0.000 0.866 236 N CB 0.180 38.033 38.487 -1.056 0.000 0.970 236 N HN 0.691 nan 8.380 nan 0.000 0.462 237 D N -0.648 119.727 120.400 -0.041 0.000 2.476 237 D HA 0.237 4.872 4.640 -0.007 0.000 0.251 237 D C 0.132 176.455 176.300 0.038 0.000 1.291 237 D CA -0.380 53.655 54.000 0.059 0.000 0.939 237 D CB 1.000 41.864 40.800 0.107 0.000 1.221 237 D HN -0.276 nan 8.370 nan 0.000 0.567 238 S N 1.313 117.042 115.700 0.047 0.000 2.474 238 S HA -0.100 4.366 4.470 -0.007 0.000 0.235 238 S C 1.751 176.389 174.600 0.063 0.000 0.997 238 S CA 1.436 59.663 58.200 0.046 0.000 0.949 238 S CB -0.063 63.168 63.200 0.051 0.000 0.766 238 S HN 0.741 nan 8.310 nan 0.000 0.517 239 T N 0.076 114.673 114.554 0.072 0.000 3.107 239 T HA 0.125 4.471 4.350 -0.007 0.000 0.249 239 T C 0.744 175.457 174.700 0.021 0.000 1.096 239 T CA 0.002 62.151 62.100 0.081 0.000 1.012 239 T CB -0.274 68.665 68.868 0.119 0.000 0.977 239 T HN 0.311 nan 8.240 nan 0.000 0.527 240 S N 1.548 117.257 115.700 0.016 0.000 2.531 240 S HA 0.624 5.089 4.470 -0.007 0.000 0.279 240 S C 0.400 175.020 174.600 0.034 0.000 1.305 240 S CA -0.755 57.453 58.200 0.014 0.000 1.058 240 S CB 0.661 63.875 63.200 0.024 0.000 0.899 240 S HN 0.634 nan 8.310 nan 0.000 0.493 241 A N 4.457 127.312 122.820 0.059 0.000 2.440 241 A HA 0.489 4.805 4.320 -0.007 0.000 0.251 241 A C -1.664 175.876 177.584 -0.072 0.000 1.089 241 A CA -1.716 50.323 52.037 0.003 0.000 0.779 241 A CB -0.249 18.738 19.000 -0.022 0.000 1.022 241 A HN 0.789 nan 8.150 nan 0.000 0.492 242 P HA 0.198 nan 4.420 nan 0.000 0.226 242 P C -0.939 176.276 177.300 -0.143 0.000 1.783 242 P CA 0.178 63.224 63.100 -0.089 0.000 0.980 242 P CB -0.163 31.499 31.700 -0.063 0.000 1.967 243 V N 2.266 122.078 119.914 -0.169 0.000 2.304 243 V HA 0.147 4.262 4.120 -0.007 0.000 0.278 243 V C 1.004 177.040 176.094 -0.097 0.000 1.018 243 V CA -0.221 61.964 62.300 -0.193 0.000 0.814 243 V CB 1.513 33.125 31.823 -0.351 0.000 1.021 243 V HN 0.171 nan 8.190 nan 0.000 0.440 244 D N 1.442 121.792 120.400 -0.082 0.000 2.277 244 D HA -0.046 4.589 4.640 -0.007 0.000 0.208 244 D C 0.760 177.014 176.300 -0.077 0.000 0.962 244 D CA 0.648 54.611 54.000 -0.060 0.000 0.865 244 D CB 0.361 41.130 40.800 -0.052 0.000 0.939 244 D HN 0.581 nan 8.370 nan 0.000 0.510 245 D N 1.166 121.507 120.400 -0.098 0.000 2.342 245 D HA 0.008 4.643 4.640 -0.007 0.000 0.260 245 D C 0.534 176.693 176.300 -0.234 0.000 1.278 245 D CA -0.114 53.801 54.000 -0.141 0.000 0.910 245 D CB 0.638 41.366 40.800 -0.119 0.000 1.079 245 D HN -0.109 nan 8.370 nan 0.000 0.496 246 V N 1.257 120.978 119.914 -0.322 0.000 2.854 246 V HA 0.315 4.430 4.120 -0.007 0.000 0.366 246 V C 0.031 175.585 176.094 -0.899 0.000 1.322 246 V CA -0.924 61.004 62.300 -0.619 0.000 1.243 246 V CB 0.252 31.977 31.823 -0.164 0.000 1.337 246 V HN 0.243 nan 8.190 nan 0.000 0.585 247 D N 0.684 120.655 120.400 -0.715 0.000 2.365 247 D HA 0.443 5.079 4.640 -0.007 0.000 0.237 247 D C 0.253 176.247 176.300 -0.511 0.000 1.190 247 D CA -0.325 53.405 54.000 -0.449 0.000 0.867 247 D CB 0.705 41.366 40.800 -0.232 0.000 1.050 247 D HN 0.310 nan 8.370 nan 0.000 0.491 248 F N 0.806 120.765 119.950 0.015 0.000 2.704 248 F HA 0.101 4.623 4.527 -0.007 0.000 0.304 248 F C 2.340 178.111 175.800 -0.049 0.000 1.094 248 F CA 0.071 58.096 58.000 0.042 0.000 1.275 248 F CB 0.153 39.191 39.000 0.064 0.000 1.073 248 F HN 0.385 nan 8.300 nan 0.000 0.586 249 T N -3.674 110.900 114.554 0.034 0.000 3.044 249 T HA -0.010 4.336 4.350 -0.007 0.000 0.250 249 T C 2.073 176.749 174.700 -0.041 0.000 1.081 249 T CA 0.728 62.804 62.100 -0.040 0.000 1.040 249 T CB -0.477 68.350 68.868 -0.069 0.000 0.962 249 T HN 0.162 nan 8.240 nan 0.000 0.506 250 S N 2.141 117.827 115.700 -0.023 0.000 2.400 250 S HA -0.124 4.342 4.470 -0.007 0.000 0.232 250 S C 1.738 176.328 174.600 -0.018 0.000 1.025 250 S CA 0.785 58.969 58.200 -0.028 0.000 0.993 250 S CB -0.381 62.802 63.200 -0.029 0.000 0.808 250 S HN 0.520 nan 8.310 nan 0.000 0.478 251 E N 0.738 120.943 120.200 0.010 0.000 2.447 251 E HA 0.294 4.639 4.350 -0.007 0.000 0.195 251 E C 0.328 176.919 176.600 -0.014 0.000 1.028 251 E CA -0.136 56.274 56.400 0.017 0.000 0.876 251 E CB -0.016 29.719 29.700 0.059 0.000 0.885 251 E HN 0.625 nan 8.360 nan 0.000 0.500 252 I N 1.223 121.751 120.570 -0.069 0.000 2.587 252 I HA 0.004 4.169 4.170 -0.007 0.000 0.284 252 I C 1.394 177.317 176.117 -0.324 0.000 1.134 252 I CA 0.928 62.093 61.300 -0.225 0.000 1.410 252 I CB 0.385 38.187 38.000 -0.330 0.000 1.392 252 I HN 0.210 nan 8.210 nan 0.000 0.545 253 G N 5.116 113.739 108.800 -0.295 0.000 2.278 253 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.210 253 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.210 253 G C 0.313 175.228 174.900 0.025 0.000 1.000 253 G CA -0.612 44.410 45.100 -0.130 0.000 0.635 253 G HN 0.516 nan 8.290 nan 0.000 0.495 254 K N 1.730 122.139 120.400 0.016 0.000 2.258 254 K HA 0.449 4.765 4.320 -0.007 0.000 0.264 254 K C 0.441 177.083 176.600 0.071 0.000 1.007 254 K CA 0.173 56.484 56.287 0.039 0.000 0.941 254 K CB 0.679 33.195 32.500 0.026 0.000 0.966 254 K HN 0.558 nan 8.250 nan 0.000 0.480 255 D N 0.658 121.097 120.400 0.065 0.000 2.398 255 D HA 0.064 4.699 4.640 -0.007 0.000 0.247 255 D C 0.564 176.903 176.300 0.065 0.000 1.227 255 D CA -0.348 53.695 54.000 0.072 0.000 0.980 255 D CB 0.383 41.219 40.800 0.060 0.000 1.106 255 D HN 0.552 nan 8.370 nan 0.000 0.493 256 I N -4.431 116.180 120.570 0.068 0.000 3.569 256 I HA 0.284 4.449 4.170 -0.007 0.000 0.334 256 I C -0.436 175.720 176.117 0.065 0.000 1.570 256 I CA -0.996 60.343 61.300 0.065 0.000 1.082 256 I CB -0.079 37.962 38.000 0.069 0.000 1.323 256 I HN -0.019 nan 8.210 nan 0.000 0.489 257 K N 2.370 122.804 120.400 0.057 0.000 2.412 257 K HA 0.331 4.647 4.320 -0.007 0.000 0.284 257 K C 1.167 177.797 176.600 0.050 0.000 1.046 257 K CA 0.802 57.120 56.287 0.052 0.000 0.999 257 K CB 0.731 33.257 32.500 0.044 0.000 0.941 257 K HN 0.627 nan 8.250 nan 0.000 0.474 258 G N 2.333 111.165 108.800 0.053 0.000 2.199 258 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.254 258 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.254 258 G C -0.001 174.935 174.900 0.059 0.000 0.982 258 G CA -0.119 45.011 45.100 0.049 0.000 0.632 258 G HN 0.529 nan 8.290 nan 0.000 0.529 259 L N 1.588 122.854 121.223 0.071 0.000 2.499 259 L HA 0.416 4.752 4.340 -0.007 0.000 0.273 259 L C 0.572 177.513 176.870 0.117 0.000 1.195 259 L CA 0.303 55.195 54.840 0.086 0.000 0.882 259 L CB 0.338 42.449 42.059 0.086 0.000 1.133 259 L HN 0.133 nan 8.230 nan 0.000 0.483 260 K N 5.437 125.920 120.400 0.139 0.000 2.268 260 K HA 0.338 4.654 4.320 -0.007 0.000 0.276 260 K C -1.144 175.662 176.600 0.342 0.000 1.080 260 K CA -0.538 55.877 56.287 0.214 0.000 0.910 260 K CB 1.174 33.739 32.500 0.107 0.000 1.163 260 K HN 0.411 nan 8.250 nan 0.000 0.465 261 V N 2.483 122.582 119.914 0.308 0.000 2.394 261 V HA 0.342 4.458 4.120 -0.007 0.000 0.282 261 V C 0.099 176.236 176.094 0.072 0.000 1.031 261 V CA -0.917 61.520 62.300 0.229 0.000 0.881 261 V CB 1.395 33.331 31.823 0.189 0.000 0.982 261 V HN 0.780 nan 8.190 nan 0.000 0.451 262 A N 5.396 128.151 122.820 -0.108 0.000 2.274 262 A HA 0.776 5.091 4.320 -0.007 0.000 0.309 262 A C -0.816 176.605 177.584 -0.272 0.000 1.226 262 A CA -0.401 51.336 52.037 -0.500 0.000 0.853 262 A CB 0.749 19.326 19.000 -0.705 0.000 1.146 262 A HN 0.809 nan 8.150 nan 0.000 0.518 263 L N 5.299 126.356 121.223 -0.277 0.000 2.301 263 L HA 0.521 4.857 4.340 -0.007 0.000 0.278 263 L C -2.625 174.083 176.870 -0.270 0.000 1.022 263 L CA -2.017 52.705 54.840 -0.196 0.000 0.854 263 L CB 1.408 43.396 42.059 -0.119 0.000 1.226 263 L HN 0.308 nan 8.230 nan 0.000 0.429 264 P HA 0.153 nan 4.420 nan 0.000 0.271 264 P C -0.086 177.034 177.300 -0.299 0.000 1.220 264 P CA -0.241 62.562 63.100 -0.495 0.000 0.768 264 P CB 0.576 31.659 31.700 -1.027 0.000 0.848 265 K N 2.720 122.985 120.400 -0.224 0.000 2.152 265 K HA -0.205 4.111 4.320 -0.007 0.000 0.206 265 K C 0.794 177.338 176.600 -0.094 0.000 1.048 265 K CA 1.699 57.907 56.287 -0.132 0.000 0.933 265 K CB -0.385 32.046 32.500 -0.116 0.000 0.721 265 K HN 0.219 nan 8.250 nan 0.000 0.447 266 E N 0.183 120.309 120.200 -0.124 0.000 2.338 266 E HA -0.116 4.230 4.350 -0.007 0.000 0.197 266 E C 1.067 177.757 176.600 0.151 0.000 1.007 266 E CA 0.729 57.110 56.400 -0.032 0.000 0.849 266 E CB -0.138 29.522 29.700 -0.066 0.000 0.774 266 E HN 0.385 nan 8.360 nan 0.000 0.506 267 Y N -0.485 119.748 120.300 -0.112 0.000 2.546 267 Y HA 0.173 4.718 4.550 -0.008 0.000 0.287 267 Y C 0.906 176.753 175.900 -0.090 0.000 1.158 267 Y CA 0.217 58.258 58.100 -0.099 0.000 1.307 267 Y CB 0.165 38.562 38.460 -0.105 0.000 1.036 267 Y HN 0.016 nan 8.280 nan 0.000 0.532 268 L N -0.960 120.303 121.223 0.067 0.000 3.288 268 L HA 0.374 4.710 4.340 -0.007 0.000 0.293 268 L C 1.152 178.015 176.870 -0.011 0.000 1.294 268 L CA -0.359 54.485 54.840 0.006 0.000 1.006 268 L CB 0.112 42.164 42.059 -0.012 0.000 1.407 268 L HN 0.012 nan 8.230 nan 0.000 0.592 269 G N -0.429 108.368 108.800 -0.005 0.000 2.553 269 G HA2 0.023 3.978 3.960 -0.007 0.000 0.278 269 G HA3 0.023 3.978 3.960 -0.007 0.000 0.278 269 G C 0.631 175.514 174.900 -0.028 0.000 1.349 269 G CA -0.197 44.889 45.100 -0.023 0.000 1.037 269 G HN 0.296 nan 8.290 nan 0.000 0.508 270 E N -0.946 119.233 120.200 -0.034 0.000 2.147 270 E HA -0.145 4.200 4.350 -0.007 0.000 0.199 270 E C 2.395 178.976 176.600 -0.032 0.000 1.005 270 E CA 1.385 57.765 56.400 -0.033 0.000 0.810 270 E CB -0.437 29.241 29.700 -0.037 0.000 0.736 270 E HN 0.488 nan 8.360 nan 0.000 0.460 271 G N -0.149 108.631 108.800 -0.034 0.000 2.744 271 G HA2 -0.012 3.943 3.960 -0.007 0.000 0.211 271 G HA3 -0.012 3.943 3.960 -0.007 0.000 0.211 271 G C 0.352 175.236 174.900 -0.027 0.000 1.143 271 G CA -0.014 45.067 45.100 -0.031 0.000 0.788 271 G HN 0.057 nan 8.290 nan 0.000 0.534 272 V N 1.545 121.441 119.914 -0.029 0.000 2.461 272 V HA 0.564 4.679 4.120 -0.007 0.000 0.275 272 V C 0.865 176.944 176.094 -0.025 0.000 1.047 272 V CA -1.036 61.247 62.300 -0.028 0.000 0.955 272 V CB 0.737 32.540 31.823 -0.033 0.000 0.988 272 V HN 0.370 nan 8.190 nan 0.000 0.471 273 A N 3.501 126.309 122.820 -0.020 0.000 2.425 273 A HA 0.181 4.497 4.320 -0.007 0.000 0.242 273 A C 1.187 178.756 177.584 -0.025 0.000 1.077 273 A CA -0.265 51.760 52.037 -0.020 0.000 0.781 273 A CB 0.028 19.019 19.000 -0.015 0.000 1.020 273 A HN 0.886 nan 8.150 nan 0.000 0.494 274 D N 0.778 121.163 120.400 -0.024 0.000 2.123 274 D HA -0.180 4.455 4.640 -0.007 0.000 0.196 274 D C 1.413 177.696 176.300 -0.029 0.000 0.992 274 D CA 2.016 56.001 54.000 -0.025 0.000 0.833 274 D CB -0.238 40.549 40.800 -0.022 0.000 0.954 274 D HN 0.789 nan 8.370 nan 0.000 0.455 275 D N 0.458 120.841 120.400 -0.028 0.000 2.144 275 D HA -0.107 4.529 4.640 -0.007 0.000 0.200 275 D C 2.089 178.363 176.300 -0.043 0.000 0.978 275 D CA 0.477 54.457 54.000 -0.033 0.000 0.833 275 D CB -0.715 40.067 40.800 -0.031 0.000 0.961 275 D HN 0.130 nan 8.370 nan 0.000 0.470 276 V N 0.427 120.317 119.914 -0.041 0.000 2.358 276 V HA -0.200 3.916 4.120 -0.007 0.000 0.246 276 V C 2.656 178.715 176.094 -0.058 0.000 1.047 276 V CA 1.766 64.036 62.300 -0.050 0.000 1.035 276 V CB -0.654 31.147 31.823 -0.038 0.000 0.658 276 V HN 0.195 nan 8.190 nan 0.000 0.452 277 K N 0.058 120.429 120.400 -0.047 0.000 2.063 277 K HA -0.261 4.055 4.320 -0.007 0.000 0.208 277 K C 2.249 178.819 176.600 -0.049 0.000 1.048 277 K CA 2.022 58.281 56.287 -0.046 0.000 0.928 277 K CB -0.147 32.331 32.500 -0.036 0.000 0.713 277 K HN 0.566 nan 8.250 nan 0.000 0.442 278 E N -0.278 119.894 120.200 -0.046 0.000 2.077 278 E HA -0.195 4.151 4.350 -0.007 0.000 0.193 278 E C 1.766 178.331 176.600 -0.058 0.000 0.989 278 E CA 1.054 57.427 56.400 -0.044 0.000 0.800 278 E CB -0.109 29.569 29.700 -0.038 0.000 0.746 278 E HN 0.420 nan 8.360 nan 0.000 0.452 279 A N 0.471 123.247 122.820 -0.075 0.000 1.930 279 A HA -0.112 4.204 4.320 -0.007 0.000 0.217 279 A C 2.365 179.881 177.584 -0.112 0.000 1.175 279 A CA 1.322 53.296 52.037 -0.105 0.000 0.627 279 A CB -0.505 18.418 19.000 -0.128 0.000 0.815 279 A HN 0.225 nan 8.150 nan 0.000 0.443 280 V N -0.149 119.700 119.914 -0.109 0.000 2.427 280 V HA -0.286 3.830 4.120 -0.007 0.000 0.248 280 V C 2.576 178.616 176.094 -0.089 0.000 1.051 280 V CA 2.136 64.360 62.300 -0.126 0.000 1.048 280 V CB -0.902 30.849 31.823 -0.120 0.000 0.666 280 V HN 0.632 nan 8.190 nan 0.000 0.456 281 Q N 0.004 119.767 119.800 -0.062 0.000 2.124 281 Q HA -0.179 4.156 4.340 -0.007 0.000 0.202 281 Q C 2.169 178.155 176.000 -0.022 0.000 0.977 281 Q CA 1.530 57.310 55.803 -0.039 0.000 0.850 281 Q CB -0.223 28.496 28.738 -0.032 0.000 0.901 281 Q HN 0.615 nan 8.270 nan 0.000 0.429 282 N N 0.414 119.098 118.700 -0.026 0.000 2.244 282 N HA -0.091 4.645 4.740 -0.007 0.000 0.183 282 N C 1.545 177.077 175.510 0.038 0.000 1.016 282 N CA 1.233 54.281 53.050 -0.003 0.000 0.866 282 N CB -0.229 38.244 38.487 -0.023 0.000 0.980 282 N HN 0.231 nan 8.380 nan 0.000 0.430 283 A N 0.637 123.470 122.820 0.020 0.000 1.930 283 A HA -0.040 4.276 4.320 -0.007 0.000 0.217 283 A C 2.463 180.100 177.584 0.089 0.000 1.175 283 A CA 0.981 53.075 52.037 0.096 0.000 0.627 283 A CB -0.673 18.222 19.000 -0.175 0.000 0.815 283 A HN 0.087 nan 8.150 nan 0.000 0.443 284 V N 0.399 120.322 119.914 0.016 0.000 2.407 284 V HA -0.212 3.904 4.120 -0.007 0.000 0.248 284 V C 2.530 178.665 176.094 0.069 0.000 1.055 284 V CA 2.144 64.464 62.300 0.034 0.000 1.049 284 V CB -0.640 31.183 31.823 0.001 0.000 0.662 284 V HN 0.507 nan 8.190 nan 0.000 0.455 285 E N -0.131 120.105 120.200 0.060 0.000 2.150 285 E HA -0.137 4.208 4.350 -0.007 0.000 0.193 285 E C 2.325 178.978 176.600 0.087 0.000 0.985 285 E CA 1.559 57.995 56.400 0.061 0.000 0.814 285 E CB -0.586 29.139 29.700 0.041 0.000 0.752 285 E HN 0.584 nan 8.360 nan 0.000 0.466 286 T N 1.818 116.449 114.554 0.128 0.000 2.777 286 T HA -0.106 4.239 4.350 -0.007 0.000 0.266 286 T C 1.798 176.602 174.700 0.175 0.000 1.040 286 T CA 0.541 62.732 62.100 0.152 0.000 1.141 286 T CB -0.121 68.888 68.868 0.235 0.000 0.868 286 T HN 0.000 nan 8.240 nan 0.000 0.444 287 L N 1.301 122.655 121.223 0.218 0.000 2.042 287 L HA -0.040 4.296 4.340 -0.007 0.000 0.210 287 L C 2.286 179.240 176.870 0.139 0.000 1.076 287 L CA 1.721 56.687 54.840 0.209 0.000 0.749 287 L CB -0.827 41.358 42.059 0.211 0.000 0.893 287 L HN 0.241 nan 8.230 nan 0.000 0.432 288 K N -0.787 119.679 120.400 0.110 0.000 2.057 288 K HA -0.126 4.190 4.320 -0.007 0.000 0.207 288 K C 2.142 178.785 176.600 0.073 0.000 1.049 288 K CA 1.521 57.858 56.287 0.083 0.000 0.931 288 K CB -0.285 32.255 32.500 0.067 0.000 0.714 288 K HN 0.433 nan 8.250 nan 0.000 0.440 289 S N 1.047 116.790 115.700 0.071 0.000 2.442 289 S HA -0.089 4.377 4.470 -0.007 0.000 0.236 289 S C 1.762 176.396 174.600 0.057 0.000 1.007 289 S CA 0.872 59.106 58.200 0.056 0.000 0.965 289 S CB -0.310 62.919 63.200 0.049 0.000 0.773 289 S HN 0.218 nan 8.310 nan 0.000 0.504 290 L N 0.585 121.852 121.223 0.073 0.000 2.591 290 L HA 0.341 4.677 4.340 -0.007 0.000 0.228 290 L C 1.926 178.838 176.870 0.069 0.000 1.133 290 L CA 0.448 55.331 54.840 0.072 0.000 0.880 290 L CB -0.191 41.923 42.059 0.091 0.000 1.033 290 L HN 0.630 nan 8.230 nan 0.000 0.450 291 G N -0.488 108.353 108.800 0.068 0.000 2.201 291 G HA2 -0.220 3.735 3.960 -0.007 0.000 0.212 291 G HA3 -0.220 3.735 3.960 -0.007 0.000 0.212 291 G C 0.398 175.341 174.900 0.071 0.000 0.994 291 G CA -0.130 45.007 45.100 0.063 0.000 0.644 291 G HN 0.428 nan 8.290 nan 0.000 0.508 292 A N -0.076 122.797 122.820 0.087 0.000 2.386 292 A HA 0.674 4.989 4.320 -0.007 0.000 0.248 292 A C 0.461 178.104 177.584 0.098 0.000 1.082 292 A CA 0.351 52.448 52.037 0.100 0.000 0.789 292 A CB 1.015 20.090 19.000 0.124 0.000 1.025 292 A HN 1.109 nan 8.150 nan 0.000 0.490 293 V N 2.943 122.922 119.914 0.108 0.000 2.350 293 V HA 0.338 4.453 4.120 -0.007 0.000 0.276 293 V C -0.326 175.853 176.094 0.142 0.000 1.028 293 V CA -0.259 62.107 62.300 0.110 0.000 0.860 293 V CB 1.066 32.951 31.823 0.104 0.000 0.990 293 V HN 0.576 nan 8.190 nan 0.000 0.453 294 V N 5.694 125.676 119.914 0.113 0.000 2.357 294 V HA 0.536 4.652 4.120 -0.007 0.000 0.284 294 V C -0.140 175.996 176.094 0.069 0.000 1.018 294 V CA -0.567 61.789 62.300 0.094 0.000 0.841 294 V CB 1.476 33.340 31.823 0.067 0.000 0.991 294 V HN 0.935 nan 8.190 nan 0.000 0.437 295 E N 2.556 122.786 120.200 0.050 0.000 2.343 295 E HA 0.433 4.778 4.350 -0.007 0.000 0.270 295 E C -0.875 175.652 176.600 -0.122 0.000 0.895 295 E CA -0.863 55.548 56.400 0.019 0.000 0.767 295 E CB 2.853 32.647 29.700 0.157 0.000 1.248 295 E HN 0.752 nan 8.360 nan 0.000 0.440 296 E N 1.823 121.966 120.200 -0.096 0.000 2.373 296 E HA 0.283 4.628 4.350 -0.007 0.000 0.267 296 E C -0.603 175.881 176.600 -0.194 0.000 1.032 296 E CA -0.472 55.840 56.400 -0.148 0.000 0.889 296 E CB 0.927 30.569 29.700 -0.097 0.000 0.984 296 E HN 0.355 nan 8.360 nan 0.000 0.425 297 V N 0.109 119.865 119.914 -0.263 0.000 3.105 297 V HA 0.713 4.828 4.120 -0.007 0.000 0.311 297 V C -0.792 175.147 176.094 -0.259 0.000 1.287 297 V CA -0.877 61.262 62.300 -0.267 0.000 1.066 297 V CB 1.638 33.222 31.823 -0.398 0.000 1.105 297 V HN 0.568 nan 8.190 nan 0.000 0.462 298 S N 0.053 115.606 115.700 -0.245 0.000 2.557 298 S HA 0.763 5.229 4.470 -0.007 0.000 0.291 298 S C -1.040 173.379 174.600 -0.302 0.000 1.116 298 S CA -0.620 57.432 58.200 -0.247 0.000 0.992 298 S CB 1.060 64.162 63.200 -0.164 0.000 1.028 298 S HN 0.807 nan 8.310 nan 0.000 0.484 299 L N 6.968 127.971 121.223 -0.367 0.000 2.502 299 L HA 0.403 4.739 4.340 -0.007 0.000 0.247 299 L C -1.524 175.186 176.870 -0.266 0.000 1.180 299 L CA -1.825 52.765 54.840 -0.416 0.000 0.956 299 L CB 1.637 43.303 42.059 -0.654 0.000 1.282 299 L HN 0.555 nan 8.230 nan 0.000 0.470 300 P HA -0.180 nan 4.420 nan 0.000 0.220 300 P C 0.470 177.734 177.300 -0.059 0.000 1.144 300 P CA 1.298 64.334 63.100 -0.106 0.000 0.800 300 P CB 0.320 31.982 31.700 -0.063 0.000 0.772 301 N N -1.151 117.538 118.700 -0.018 0.000 2.268 301 N HA 0.029 4.764 4.740 -0.007 0.000 0.204 301 N C 1.215 176.750 175.510 0.041 0.000 1.124 301 N CA 0.273 53.413 53.050 0.151 0.000 0.838 301 N CB -0.202 38.427 38.487 0.236 0.000 0.994 301 N HN 0.102 nan 8.380 nan 0.000 0.489 302 T N 1.949 116.458 114.554 -0.075 0.000 2.653 302 T HA -0.215 4.131 4.350 -0.007 0.000 0.268 302 T C 1.941 176.586 174.700 -0.091 0.000 1.035 302 T CA 1.436 63.518 62.100 -0.031 0.000 1.154 302 T CB -0.079 68.803 68.868 0.023 0.000 0.862 302 T HN 0.534 nan 8.240 nan 0.000 0.441 303 K N 0.599 120.830 120.400 -0.282 0.000 2.360 303 K HA -0.096 4.219 4.320 -0.007 0.000 0.201 303 K C 1.258 177.640 176.600 -0.363 0.000 1.046 303 K CA 1.421 57.477 56.287 -0.384 0.000 0.940 303 K CB -0.503 31.645 32.500 -0.585 0.000 0.748 303 K HN 0.341 nan 8.250 nan 0.000 0.465 304 F N 1.410 121.367 119.950 0.011 0.000 2.765 304 F HA 0.283 4.806 4.527 -0.007 0.000 0.302 304 F C 2.357 178.182 175.800 0.041 0.000 1.111 304 F CA -0.022 57.989 58.000 0.018 0.000 1.359 304 F CB -0.295 38.707 39.000 0.003 0.000 1.097 304 F HN 0.120 nan 8.300 nan 0.000 0.577 305 G N 1.200 110.099 108.800 0.163 0.000 2.459 305 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.217 305 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.217 305 G C 1.815 176.819 174.900 0.172 0.000 1.183 305 G CA 1.106 46.294 45.100 0.146 0.000 0.776 305 G HN 0.340 nan 8.290 nan 0.000 0.552 306 I N 1.923 122.576 120.570 0.138 0.000 2.127 306 I HA -0.122 4.043 4.170 -0.007 0.000 0.241 306 I C 0.224 176.471 176.117 0.217 0.000 1.075 306 I CA 1.368 62.774 61.300 0.177 0.000 1.334 306 I CB -1.028 37.038 38.000 0.110 0.000 1.040 306 I HN 0.222 nan 8.210 nan 0.000 0.405 307 P HA -0.053 nan 4.420 nan 0.000 0.217 307 P C 1.680 179.087 177.300 0.178 0.000 1.151 307 P CA 1.393 64.592 63.100 0.164 0.000 0.828 307 P CB 0.080 31.871 31.700 0.152 0.000 0.788 308 S N -0.527 115.274 115.700 0.169 0.000 2.355 308 S HA -0.171 4.294 4.470 -0.007 0.000 0.222 308 S C 1.978 176.636 174.600 0.098 0.000 1.031 308 S CA 1.050 59.314 58.200 0.106 0.000 0.993 308 S CB -1.389 61.868 63.200 0.095 0.000 0.859 308 S HN 0.169 nan 8.310 nan 0.000 0.453 309 Y N 1.272 121.599 120.300 0.044 0.000 2.097 309 Y HA -0.276 4.270 4.550 -0.006 0.000 0.282 309 Y C 2.193 178.097 175.900 0.008 0.000 1.152 309 Y CA 1.681 59.784 58.100 0.006 0.000 1.136 309 Y CB -0.971 37.497 38.460 0.013 0.000 0.975 309 Y HN 0.284 nan 8.280 nan 0.000 0.498 310 Y N 0.103 120.241 120.300 -0.270 0.000 2.114 310 Y HA -0.294 4.251 4.550 -0.007 0.000 0.282 310 Y C 2.431 178.178 175.900 -0.254 0.000 1.165 310 Y CA 2.428 60.305 58.100 -0.371 0.000 1.148 310 Y CB -0.714 37.613 38.460 -0.222 0.000 0.972 310 Y HN 0.056 nan 8.280 nan 0.000 0.504 311 V N 0.223 120.144 119.914 0.013 0.000 2.270 311 V HA -0.325 3.790 4.120 -0.007 0.000 0.245 311 V C 2.348 178.422 176.094 -0.032 0.000 1.043 311 V CA 2.189 64.511 62.300 0.036 0.000 1.014 311 V CB -0.649 31.265 31.823 0.153 0.000 0.645 311 V HN 0.420 nan 8.190 nan 0.000 0.447 312 I N 0.445 120.973 120.570 -0.070 0.000 2.142 312 I HA -0.246 3.920 4.170 -0.007 0.000 0.240 312 I C 2.690 178.730 176.117 -0.128 0.000 1.078 312 I CA 1.638 62.919 61.300 -0.031 0.000 1.343 312 I CB -0.649 37.291 38.000 -0.099 0.000 1.046 312 I HN 0.291 nan 8.210 nan 0.000 0.405 313 A N 0.036 122.619 122.820 -0.394 0.000 1.933 313 A HA -0.189 4.126 4.320 -0.007 0.000 0.218 313 A C 2.482 179.913 177.584 -0.255 0.000 1.175 313 A CA 2.200 53.927 52.037 -0.517 0.000 0.628 313 A CB -0.693 17.663 19.000 -1.074 0.000 0.814 313 A HN 0.397 nan 8.150 nan 0.000 0.444 314 S N 0.047 115.557 115.700 -0.316 0.000 2.368 314 S HA -0.107 4.359 4.470 -0.007 0.000 0.224 314 S C 2.317 176.839 174.600 -0.130 0.000 1.029 314 S CA 1.383 59.443 58.200 -0.234 0.000 0.988 314 S CB -0.305 62.640 63.200 -0.424 0.000 0.838 314 S HN 0.641 nan 8.310 nan 0.000 0.462 315 S N 1.575 117.207 115.700 -0.113 0.000 2.353 315 S HA -0.143 4.323 4.470 -0.007 0.000 0.222 315 S C 1.875 176.397 174.600 -0.130 0.000 1.035 315 S CA 1.153 59.269 58.200 -0.141 0.000 1.025 315 S CB -0.374 62.717 63.200 -0.181 0.000 0.902 315 S HN 0.541 nan 8.310 nan 0.000 0.440 316 E N 1.053 121.215 120.200 -0.063 0.000 2.110 316 E HA -0.114 4.231 4.350 -0.007 0.000 0.193 316 E C 2.310 178.918 176.600 0.013 0.000 0.988 316 E CA 0.958 57.345 56.400 -0.022 0.000 0.804 316 E CB -0.242 29.462 29.700 0.007 0.000 0.745 316 E HN 0.514 nan 8.360 nan 0.000 0.458 317 A N 1.400 124.248 122.820 0.047 0.000 1.972 317 A HA -0.170 4.146 4.320 -0.007 0.000 0.219 317 A C 2.245 179.807 177.584 -0.037 0.000 1.169 317 A CA 1.642 53.723 52.037 0.072 0.000 0.635 317 A CB -0.522 18.550 19.000 0.120 0.000 0.810 317 A HN 0.313 nan 8.150 nan 0.000 0.446 318 S N -1.283 114.377 115.700 -0.066 0.000 2.595 318 S HA -0.009 4.457 4.470 -0.007 0.000 0.235 318 S C 1.595 176.159 174.600 -0.060 0.000 0.974 318 S CA 1.411 59.562 58.200 -0.082 0.000 0.942 318 S CB -0.137 63.003 63.200 -0.100 0.000 0.766 318 S HN 0.500 nan 8.310 nan 0.000 0.536 319 S N 1.126 116.802 115.700 -0.041 0.000 2.807 319 S HA 0.188 4.653 4.470 -0.007 0.000 0.247 319 S C 1.584 176.187 174.600 0.006 0.000 1.078 319 S CA -0.053 58.132 58.200 -0.026 0.000 0.867 319 S CB -0.375 62.803 63.200 -0.035 0.000 0.797 319 S HN 0.497 nan 8.310 nan 0.000 0.515 320 N N 1.457 120.177 118.700 0.032 0.000 2.309 320 N HA 0.040 4.776 4.740 -0.007 0.000 0.182 320 N C 0.741 176.306 175.510 0.090 0.000 1.018 320 N CA 0.797 53.889 53.050 0.071 0.000 0.876 320 N CB -0.242 38.320 38.487 0.124 0.000 0.972 320 N HN 0.311 nan 8.380 nan 0.000 0.434 321 L N 0.097 121.364 121.223 0.074 0.000 2.628 321 L HA 0.220 4.556 4.340 -0.007 0.000 0.229 321 L C 1.597 178.628 176.870 0.268 0.000 1.137 321 L CA 0.407 55.368 54.840 0.202 0.000 0.909 321 L CB 0.038 42.005 42.059 -0.155 0.000 1.137 321 L HN -0.094 nan 8.230 nan 0.000 0.470 322 S N -0.061 115.697 115.700 0.098 0.000 2.489 322 S HA -0.076 4.389 4.470 -0.007 0.000 0.228 322 S C 2.006 176.628 174.600 0.037 0.000 0.995 322 S CA 0.441 58.690 58.200 0.081 0.000 0.934 322 S CB -0.131 63.078 63.200 0.014 0.000 0.771 322 S HN 0.553 nan 8.310 nan 0.000 0.522 323 R N 0.589 121.030 120.500 -0.098 0.000 2.189 323 R HA 0.013 4.348 4.340 -0.007 0.000 0.223 323 R C -0.379 175.745 176.300 -0.294 0.000 1.092 323 R CA 0.668 56.638 56.100 -0.218 0.000 0.989 323 R CB -0.640 29.475 30.300 -0.308 0.000 0.876 323 R HN 0.246 nan 8.270 nan 0.000 0.457 324 F N 3.438 123.449 119.950 0.101 0.000 2.468 324 F HA 0.112 4.634 4.527 -0.007 0.000 0.356 324 F C 0.107 175.883 175.800 -0.041 0.000 1.167 324 F CA -0.618 57.400 58.000 0.029 0.000 1.135 324 F CB 0.826 39.867 39.000 0.068 0.000 1.197 324 F HN 0.226 nan 8.300 nan 0.000 0.569 325 D N -0.594 119.799 120.400 -0.011 0.000 2.516 325 D HA 0.187 4.823 4.640 -0.007 0.000 0.241 325 D C 1.520 177.684 176.300 -0.226 0.000 1.246 325 D CA 0.247 54.208 54.000 -0.066 0.000 0.808 325 D CB 0.082 40.875 40.800 -0.012 0.000 1.147 325 D HN 0.577 nan 8.370 nan 0.000 0.527 326 G N 0.998 109.688 108.800 -0.182 0.000 2.189 326 G HA2 -0.374 3.582 3.960 -0.007 0.000 0.267 326 G HA3 -0.374 3.582 3.960 -0.007 0.000 0.267 326 G C 0.961 175.777 174.900 -0.139 0.000 0.975 326 G CA 0.793 45.796 45.100 -0.162 0.000 0.644 326 G HN 0.445 nan 8.290 nan 0.000 0.537 327 I N -0.654 119.775 120.570 -0.235 0.000 2.296 327 I HA 0.011 4.176 4.170 -0.007 0.000 0.242 327 I C 2.807 178.842 176.117 -0.136 0.000 1.087 327 I CA 1.516 62.713 61.300 -0.172 0.000 1.393 327 I CB -0.239 37.633 38.000 -0.214 0.000 1.093 327 I HN 0.152 nan 8.210 nan 0.000 0.421 328 R N -0.649 119.691 120.500 -0.266 0.000 2.265 328 R HA 0.142 4.478 4.340 -0.007 0.000 0.194 328 R C -0.740 175.565 176.300 0.009 0.000 0.931 328 R CA 0.269 56.282 56.100 -0.146 0.000 1.032 328 R CB 0.448 30.663 30.300 -0.142 0.000 0.980 328 R HN 0.396 nan 8.270 nan 0.000 0.497 329 Y N -3.776 116.579 120.300 0.091 0.000 2.851 329 Y HA 0.488 5.034 4.550 -0.006 0.000 0.359 329 Y C -0.005 175.966 175.900 0.119 0.000 1.231 329 Y CA -1.354 56.837 58.100 0.150 0.000 1.106 329 Y CB 0.072 38.670 38.460 0.230 0.000 1.409 329 Y HN 0.101 nan 8.280 nan 0.000 0.454 330 G N -0.011 109.062 108.800 0.455 0.000 2.698 330 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.233 330 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.233 330 G C -1.087 173.941 174.900 0.215 0.000 1.352 330 G CA -0.221 45.077 45.100 0.330 0.000 0.879 330 G HN 1.550 nan 8.290 nan 0.000 0.567 331 Y N 2.318 122.660 120.300 0.069 0.000 2.620 331 Y HA 0.458 5.003 4.550 -0.008 0.000 0.330 331 Y C 0.692 176.609 175.900 0.028 0.000 1.186 331 Y CA 0.749 58.861 58.100 0.020 0.000 1.467 331 Y CB 0.441 38.855 38.460 -0.077 0.000 1.262 331 Y HN 0.770 nan 8.280 nan 0.000 0.550 332 H N 5.378 123.935 119.070 -0.856 0.000 2.727 332 H HA 0.235 4.787 4.556 -0.007 0.000 0.330 332 H C -0.976 173.856 175.328 -0.827 0.000 0.986 332 H CA -0.556 55.121 56.048 -0.619 0.000 1.251 332 H CB 1.500 31.058 29.762 -0.341 0.000 1.493 332 H HN 0.704 nan 8.280 nan 0.000 0.515 333 S N 4.067 119.431 115.700 -0.560 0.000 2.515 333 S HA -0.004 4.462 4.470 -0.007 0.000 0.285 333 S C 1.445 175.999 174.600 -0.077 0.000 1.265 333 S CA -0.155 57.890 58.200 -0.258 0.000 1.079 333 S CB 0.315 63.456 63.200 -0.098 0.000 0.877 333 S HN 0.794 nan 8.310 nan 0.000 0.493 334 K N 3.187 123.569 120.400 -0.031 0.000 2.296 334 K HA -0.025 4.291 4.320 -0.007 0.000 0.200 334 K C 0.632 177.197 176.600 -0.058 0.000 1.048 334 K CA 1.104 57.390 56.287 -0.002 0.000 0.966 334 K CB 0.064 32.554 32.500 -0.015 0.000 0.754 334 K HN 0.695 nan 8.250 nan 0.000 0.466 335 E N 0.169 120.313 120.200 -0.093 0.000 2.437 335 E HA 0.130 4.475 4.350 -0.007 0.000 0.189 335 E C -0.340 176.030 176.600 -0.382 0.000 1.054 335 E CA -0.237 56.051 56.400 -0.186 0.000 0.874 335 E CB 0.888 30.539 29.700 -0.082 0.000 1.011 335 E HN 0.190 nan 8.360 nan 0.000 0.474 336 A N 0.147 122.778 122.820 -0.314 0.000 2.363 336 A HA 0.371 4.687 4.320 -0.007 0.000 0.270 336 A C -0.228 177.122 177.584 -0.391 0.000 1.121 336 A CA -0.273 51.580 52.037 -0.307 0.000 0.800 336 A CB 0.297 19.168 19.000 -0.214 0.000 1.052 336 A HN 0.312 nan 8.150 nan 0.000 0.493 337 H N 0.849 119.912 119.070 -0.011 0.000 2.426 337 H HA 0.125 4.676 4.556 -0.008 0.000 0.286 337 H C 1.348 176.672 175.328 -0.007 0.000 0.990 337 H CA 0.836 56.882 56.048 -0.004 0.000 1.237 337 H CB 0.374 30.138 29.762 0.003 0.000 1.466 337 H HN 0.718 nan 8.280 nan 0.000 0.525 338 S N 0.482 116.248 115.700 0.109 0.000 2.693 338 S HA 0.084 4.549 4.470 -0.007 0.000 0.276 338 S C 1.188 175.806 174.600 0.030 0.000 1.192 338 S CA -0.679 57.561 58.200 0.067 0.000 0.994 338 S CB 1.618 64.859 63.200 0.068 0.000 1.012 338 S HN 0.194 nan 8.310 nan 0.000 0.550 339 L N 0.872 122.120 121.223 0.042 0.000 2.056 339 L HA 0.033 4.369 4.340 -0.007 0.000 0.207 339 L C 2.595 179.545 176.870 0.134 0.000 1.078 339 L CA 2.071 56.941 54.840 0.050 0.000 0.749 339 L CB -1.055 41.063 42.059 0.098 0.000 0.901 339 L HN 1.017 nan 8.230 nan 0.000 0.433 340 E N -0.493 119.786 120.200 0.133 0.000 2.085 340 E HA -0.263 4.082 4.350 -0.007 0.000 0.194 340 E C 1.917 178.587 176.600 0.116 0.000 0.994 340 E CA 1.607 58.095 56.400 0.146 0.000 0.801 340 E CB -0.074 29.675 29.700 0.081 0.000 0.743 340 E HN 0.655 nan 8.360 nan 0.000 0.453 341 E N 0.236 120.470 120.200 0.056 0.000 2.106 341 E HA -0.186 4.160 4.350 -0.007 0.000 0.192 341 E C 2.185 178.762 176.600 -0.039 0.000 0.984 341 E CA 0.638 57.047 56.400 0.016 0.000 0.806 341 E CB -0.090 29.609 29.700 -0.000 0.000 0.750 341 E HN 0.212 nan 8.360 nan 0.000 0.458 342 L N 0.359 121.523 121.223 -0.099 0.000 2.012 342 L HA -0.213 4.123 4.340 -0.007 0.000 0.210 342 L C 1.951 178.682 176.870 -0.232 0.000 1.073 342 L CA 1.810 56.494 54.840 -0.260 0.000 0.748 342 L CB -0.663 41.167 42.059 -0.383 0.000 0.891 342 L HN 0.063 nan 8.230 nan 0.000 0.431 343 Y N 0.272 120.514 120.300 -0.097 0.000 2.089 343 Y HA -0.219 4.327 4.550 -0.006 0.000 0.282 343 Y C 2.588 178.465 175.900 -0.038 0.000 1.139 343 Y CA 2.032 60.092 58.100 -0.067 0.000 1.123 343 Y CB -0.522 37.915 38.460 -0.039 0.000 0.980 343 Y HN 0.152 nan 8.280 nan 0.000 0.493 344 K N -0.484 120.011 120.400 0.158 0.000 2.057 344 K HA -0.195 4.121 4.320 -0.007 0.000 0.207 344 K C 2.084 178.720 176.600 0.061 0.000 1.049 344 K CA 1.929 58.276 56.287 0.101 0.000 0.931 344 K CB -0.309 32.240 32.500 0.083 0.000 0.714 344 K HN 0.337 nan 8.250 nan 0.000 0.440 345 M N 0.244 119.861 119.600 0.027 0.000 2.200 345 M HA -0.102 4.373 4.480 -0.007 0.000 0.265 345 M C 2.226 178.556 176.300 0.051 0.000 1.066 345 M CA 1.259 56.572 55.300 0.023 0.000 1.127 345 M CB -0.036 32.560 32.600 -0.007 0.000 1.379 345 M HN 0.001 nan 8.290 nan 0.000 0.420 346 S N 0.292 115.995 115.700 0.004 0.000 2.382 346 S HA -0.084 4.381 4.470 -0.007 0.000 0.228 346 S C 1.900 176.507 174.600 0.012 0.000 1.027 346 S CA 1.171 59.409 58.200 0.063 0.000 0.991 346 S CB -0.242 62.883 63.200 -0.124 0.000 0.823 346 S HN 0.420 nan 8.310 nan 0.000 0.469 347 R N 0.873 121.345 120.500 -0.047 0.000 2.073 347 R HA 0.113 4.448 4.340 -0.007 0.000 0.229 347 R C 2.578 178.862 176.300 -0.027 0.000 1.120 347 R CA 1.338 57.355 56.100 -0.138 0.000 0.967 347 R CB -0.372 29.989 30.300 0.102 0.000 0.862 347 R HN 0.209 nan 8.270 nan 0.000 0.436 348 S N 0.759 116.488 115.700 0.047 0.000 2.402 348 S HA -0.101 4.364 4.470 -0.007 0.000 0.229 348 S C 1.553 176.143 174.600 -0.017 0.000 1.021 348 S CA 1.156 59.391 58.200 0.058 0.000 0.974 348 S CB 0.002 63.235 63.200 0.055 0.000 0.800 348 S HN 0.360 nan 8.310 nan 0.000 0.484 349 E N 0.363 120.520 120.200 -0.071 0.000 2.170 349 E HA 0.042 4.387 4.350 -0.007 0.000 0.191 349 E C 2.276 178.588 176.600 -0.479 0.000 0.981 349 E CA 0.614 56.896 56.400 -0.198 0.000 0.830 349 E CB -0.216 29.430 29.700 -0.089 0.000 0.775 349 E HN 0.515 nan 8.360 nan 0.000 0.470 350 G N 0.698 109.191 108.800 -0.512 0.000 2.430 350 G HA2 -0.079 3.876 3.960 -0.007 0.000 0.216 350 G HA3 -0.079 3.876 3.960 -0.007 0.000 0.216 350 G C 0.277 174.937 174.900 -0.400 0.000 1.146 350 G CA 0.027 44.744 45.100 -0.638 0.000 0.793 350 G HN -0.021 nan 8.290 nan 0.000 0.537 351 F N 1.081 120.931 119.950 -0.166 0.000 2.385 351 F HA 0.617 5.139 4.527 -0.009 0.000 0.336 351 F C 1.070 176.805 175.800 -0.110 0.000 1.100 351 F CA -1.485 56.449 58.000 -0.110 0.000 1.116 351 F CB 1.074 40.027 39.000 -0.079 0.000 1.166 351 F HN 0.067 nan 8.300 nan 0.000 0.511 352 G N 1.727 110.610 108.800 0.139 0.000 2.616 352 G HA2 0.141 4.097 3.960 -0.007 0.000 0.268 352 G HA3 0.141 4.097 3.960 -0.007 0.000 0.268 352 G C 0.868 175.795 174.900 0.045 0.000 1.213 352 G CA -0.470 44.662 45.100 0.054 0.000 0.926 352 G HN 0.742 nan 8.290 nan 0.000 0.523 353 K N -0.669 119.746 120.400 0.024 0.000 2.057 353 K HA -0.142 4.173 4.320 -0.007 0.000 0.207 353 K C 2.196 178.799 176.600 0.005 0.000 1.049 353 K CA 1.836 58.129 56.287 0.009 0.000 0.931 353 K CB -0.083 32.418 32.500 0.001 0.000 0.714 353 K HN 0.478 nan 8.250 nan 0.000 0.440 354 E N 0.503 120.713 120.200 0.015 0.000 2.077 354 E HA -0.138 4.208 4.350 -0.007 0.000 0.193 354 E C 1.801 178.394 176.600 -0.012 0.000 0.989 354 E CA 1.386 57.805 56.400 0.031 0.000 0.800 354 E CB -0.242 29.490 29.700 0.052 0.000 0.746 354 E HN 0.145 nan 8.360 nan 0.000 0.452 355 V N 1.015 120.891 119.914 -0.064 0.000 2.287 355 V HA -0.288 3.827 4.120 -0.007 0.000 0.248 355 V C 2.270 178.221 176.094 -0.237 0.000 1.053 355 V CA 2.348 64.525 62.300 -0.206 0.000 1.027 355 V CB -0.463 31.191 31.823 -0.281 0.000 0.646 355 V HN 0.278 nan 8.190 nan 0.000 0.447 356 K N -0.394 119.925 120.400 -0.134 0.000 2.148 356 K HA -0.194 4.121 4.320 -0.007 0.000 0.204 356 K C 2.343 178.943 176.600 -0.000 0.000 1.050 356 K CA 1.381 57.632 56.287 -0.061 0.000 0.942 356 K CB -0.217 32.300 32.500 0.028 0.000 0.724 356 K HN 0.313 nan 8.250 nan 0.000 0.446 357 R N 1.352 121.849 120.500 -0.004 0.000 2.073 357 R HA -0.088 4.248 4.340 -0.007 0.000 0.234 357 R C 2.177 178.528 176.300 0.085 0.000 1.134 357 R CA 1.364 57.483 56.100 0.032 0.000 0.952 357 R CB 0.096 30.425 30.300 0.049 0.000 0.850 357 R HN 0.080 nan 8.270 nan 0.000 0.433 358 R N 0.044 120.553 120.500 0.014 0.000 2.090 358 R HA -0.055 4.281 4.340 -0.007 0.000 0.228 358 R C 2.373 178.632 176.300 -0.069 0.000 1.110 358 R CA 1.366 57.429 56.100 -0.062 0.000 0.973 358 R CB -0.391 29.830 30.300 -0.133 0.000 0.869 358 R HN 0.332 nan 8.270 nan 0.000 0.440 359 I N 0.384 120.903 120.570 -0.084 0.000 2.226 359 I HA -0.282 3.883 4.170 -0.007 0.000 0.245 359 I C 2.307 178.425 176.117 0.002 0.000 1.100 359 I CA 1.270 62.517 61.300 -0.088 0.000 1.374 359 I CB -0.266 37.647 38.000 -0.146 0.000 1.057 359 I HN 0.023 nan 8.210 nan 0.000 0.413 360 F N 1.112 121.019 119.950 -0.073 0.000 2.075 360 F HA -0.244 4.280 4.527 -0.006 0.000 0.297 360 F C 2.271 178.054 175.800 -0.028 0.000 1.113 360 F CA 1.535 59.511 58.000 -0.040 0.000 1.218 360 F CB -0.262 38.715 39.000 -0.039 0.000 0.984 360 F HN -0.074 nan 8.300 nan 0.000 0.472 361 L N 0.280 121.642 121.223 0.233 0.000 2.083 361 L HA -0.073 4.263 4.340 -0.007 0.000 0.209 361 L C 2.280 179.163 176.870 0.021 0.000 1.083 361 L CA 2.212 57.125 54.840 0.121 0.000 0.752 361 L CB -1.907 40.243 42.059 0.151 0.000 0.899 361 L HN 0.357 nan 8.230 nan 0.000 0.433 362 G N -1.060 107.714 108.800 -0.044 0.000 2.402 362 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.216 362 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.216 362 G C 1.458 176.296 174.900 -0.104 0.000 1.162 362 G CA 1.077 46.126 45.100 -0.084 0.000 0.777 362 G HN 0.413 nan 8.290 nan 0.000 0.539 363 T N 0.774 115.255 114.554 -0.123 0.000 2.746 363 T HA -0.141 4.205 4.350 -0.007 0.000 0.267 363 T C 1.912 176.516 174.700 -0.160 0.000 1.039 363 T CA 1.215 63.223 62.100 -0.154 0.000 1.142 363 T CB -0.286 68.467 68.868 -0.192 0.000 0.866 363 T HN 0.287 nan 8.240 nan 0.000 0.444 364 F N 2.272 122.012 119.950 -0.351 0.000 2.102 364 F HA 0.030 4.553 4.527 -0.006 0.000 0.298 364 F C 2.434 178.071 175.800 -0.271 0.000 1.105 364 F CA 1.067 58.841 58.000 -0.377 0.000 1.239 364 F CB -0.617 38.083 39.000 -0.500 0.000 0.991 364 F HN 0.133 nan 8.300 nan 0.000 0.474 365 A N 0.251 123.017 122.820 -0.089 0.000 2.076 365 A HA -0.099 4.217 4.320 -0.007 0.000 0.220 365 A C 2.059 179.585 177.584 -0.098 0.000 1.160 365 A CA 1.731 53.713 52.037 -0.091 0.000 0.653 365 A CB -1.008 18.033 19.000 0.068 0.000 0.801 365 A HN 0.546 nan 8.150 nan 0.000 0.455 366 L N 0.052 121.194 121.223 -0.136 0.000 2.616 366 L HA 0.087 4.422 4.340 -0.007 0.000 0.229 366 L C 1.146 178.055 176.870 0.066 0.000 1.110 366 L CA 0.194 55.003 54.840 -0.052 0.000 0.884 366 L CB 0.077 42.041 42.059 -0.158 0.000 1.115 366 L HN 0.426 nan 8.230 nan 0.000 0.481 367 S N -0.964 114.700 115.700 -0.061 0.000 2.593 367 S HA 0.108 4.574 4.470 -0.007 0.000 0.269 367 S C 0.488 175.097 174.600 0.015 0.000 1.334 367 S CA -0.552 57.622 58.200 -0.043 0.000 1.015 367 S CB 1.312 64.447 63.200 -0.109 0.000 0.912 367 S HN 0.117 nan 8.310 nan 0.000 0.541 368 S N 1.477 117.162 115.700 -0.024 0.000 2.596 368 S HA 0.401 4.867 4.470 -0.007 0.000 0.298 368 S C 1.521 176.028 174.600 -0.155 0.000 1.255 368 S CA 0.775 58.935 58.200 -0.066 0.000 1.083 368 S CB -1.140 62.017 63.200 -0.072 0.000 0.837 368 S HN 2.149 nan 8.310 nan 0.000 0.499 369 G N 4.307 112.991 108.800 -0.193 0.000 2.234 369 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.235 369 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.235 369 G C 0.396 174.970 174.900 -0.544 0.000 0.997 369 G CA 0.529 45.389 45.100 -0.401 0.000 0.623 369 G HN 0.752 nan 8.290 nan 0.000 0.514 370 Y N -1.638 118.628 120.300 -0.056 0.000 2.430 370 Y HA 0.362 4.907 4.550 -0.008 0.000 0.254 370 Y C 2.093 178.067 175.900 0.123 0.000 1.088 370 Y CA 0.100 58.190 58.100 -0.018 0.000 1.267 370 Y CB -0.382 37.786 38.460 -0.487 0.000 1.204 370 Y HN 0.235 nan 8.280 nan 0.000 0.515 371 Y N 1.877 122.230 120.300 0.088 0.000 2.069 371 Y HA -0.336 4.211 4.550 -0.006 0.000 0.278 371 Y C 1.786 177.776 175.900 0.150 0.000 1.175 371 Y CA 2.274 60.442 58.100 0.113 0.000 1.134 371 Y CB -0.265 38.222 38.460 0.044 0.000 0.965 371 Y HN 0.049 nan 8.280 nan 0.000 0.498 372 D N -0.302 120.299 120.400 0.335 0.000 2.097 372 D HA -0.156 4.479 4.640 -0.007 0.000 0.195 372 D C 2.270 178.609 176.300 0.065 0.000 0.989 372 D CA 1.595 55.711 54.000 0.193 0.000 0.827 372 D CB -0.698 40.182 40.800 0.134 0.000 0.966 372 D HN 0.465 nan 8.370 nan 0.000 0.456 373 A N -0.917 121.948 122.820 0.074 0.000 2.019 373 A HA -0.150 4.166 4.320 -0.007 0.000 0.219 373 A C 1.539 178.981 177.584 -0.237 0.000 1.164 373 A CA 1.215 53.218 52.037 -0.057 0.000 0.644 373 A CB -0.418 18.578 19.000 -0.006 0.000 0.805 373 A HN 0.266 nan 8.150 nan 0.000 0.449 374 Y N -3.779 116.555 120.300 0.057 0.000 2.687 374 Y HA 0.157 4.703 4.550 -0.007 0.000 0.246 374 Y C 2.206 178.099 175.900 -0.012 0.000 1.061 374 Y CA 0.705 58.838 58.100 0.056 0.000 1.400 374 Y CB -0.864 37.670 38.460 0.124 0.000 1.325 374 Y HN 0.225 nan 8.280 nan 0.000 0.498 375 Y N 1.614 121.884 120.300 -0.049 0.000 2.070 375 Y HA -0.274 4.273 4.550 -0.006 0.000 0.280 375 Y C 2.529 178.269 175.900 -0.266 0.000 1.148 375 Y CA 2.286 60.238 58.100 -0.247 0.000 1.125 375 Y CB -0.395 37.739 38.460 -0.544 0.000 0.975 375 Y HN 0.037 nan 8.280 nan 0.000 0.492 376 K N 0.078 120.261 120.400 -0.362 0.000 2.057 376 K HA -0.261 4.055 4.320 -0.007 0.000 0.207 376 K C 2.243 178.715 176.600 -0.213 0.000 1.049 376 K CA 1.788 57.905 56.287 -0.282 0.000 0.931 376 K CB -0.223 32.264 32.500 -0.021 0.000 0.714 376 K HN 0.121 nan 8.250 nan 0.000 0.440 377 K N 0.638 120.945 120.400 -0.155 0.000 2.032 377 K HA -0.077 4.238 4.320 -0.007 0.000 0.209 377 K C 1.871 178.366 176.600 -0.175 0.000 1.048 377 K CA 2.174 58.371 56.287 -0.150 0.000 0.927 377 K CB -0.479 31.929 32.500 -0.153 0.000 0.712 377 K HN 0.043 nan 8.250 nan 0.000 0.441 378 S N 0.726 116.317 115.700 -0.181 0.000 2.399 378 S HA -0.151 4.315 4.470 -0.007 0.000 0.231 378 S C 1.829 176.308 174.600 -0.202 0.000 1.022 378 S CA 1.358 59.461 58.200 -0.163 0.000 0.983 378 S CB -0.254 62.872 63.200 -0.124 0.000 0.803 378 S HN 0.434 nan 8.310 nan 0.000 0.480 379 Q N 0.493 120.111 119.800 -0.303 0.000 2.230 379 Q HA -0.011 4.324 4.340 -0.007 0.000 0.202 379 Q C 2.013 177.915 176.000 -0.164 0.000 0.963 379 Q CA 0.872 56.511 55.803 -0.273 0.000 0.866 379 Q CB -0.079 28.438 28.738 -0.369 0.000 0.931 379 Q HN 0.471 nan 8.270 nan 0.000 0.452 380 K N -0.070 120.240 120.400 -0.151 0.000 2.116 380 K HA -0.050 4.265 4.320 -0.007 0.000 0.203 380 K C 2.035 178.571 176.600 -0.108 0.000 1.052 380 K CA 0.844 57.064 56.287 -0.111 0.000 0.952 380 K CB 0.120 32.555 32.500 -0.108 0.000 0.729 380 K HN -0.017 nan 8.250 nan 0.000 0.446 381 V N 1.605 121.439 119.914 -0.133 0.000 2.407 381 V HA -0.245 3.871 4.120 -0.007 0.000 0.248 381 V C 2.372 178.437 176.094 -0.049 0.000 1.055 381 V CA 1.649 63.871 62.300 -0.129 0.000 1.049 381 V CB -0.494 31.233 31.823 -0.160 0.000 0.662 381 V HN 0.314 nan 8.190 nan 0.000 0.455 382 R N -0.089 120.382 120.500 -0.048 0.000 2.105 382 R HA -0.183 4.153 4.340 -0.007 0.000 0.239 382 R C 2.315 178.617 176.300 0.003 0.000 1.135 382 R CA 2.117 58.210 56.100 -0.012 0.000 0.967 382 R CB -0.458 29.813 30.300 -0.048 0.000 0.861 382 R HN 0.531 nan 8.270 nan 0.000 0.442 383 T N 1.561 116.102 114.554 -0.022 0.000 2.746 383 T HA -0.122 4.224 4.350 -0.007 0.000 0.267 383 T C 1.788 176.496 174.700 0.013 0.000 1.039 383 T CA 1.474 63.571 62.100 -0.005 0.000 1.142 383 T CB -0.125 68.729 68.868 -0.023 0.000 0.866 383 T HN 0.192 nan 8.240 nan 0.000 0.444 384 L N 0.179 121.400 121.223 -0.003 0.000 2.046 384 L HA -0.039 4.297 4.340 -0.007 0.000 0.208 384 L C 2.468 179.357 176.870 0.031 0.000 1.077 384 L CA 1.226 56.069 54.840 0.004 0.000 0.747 384 L CB -0.591 41.458 42.059 -0.016 0.000 0.896 384 L HN 0.260 nan 8.230 nan 0.000 0.432 385 I N -0.135 120.471 120.570 0.060 0.000 2.286 385 I HA -0.302 3.863 4.170 -0.007 0.000 0.248 385 I C 2.701 178.919 176.117 0.167 0.000 1.115 385 I CA 1.318 62.673 61.300 0.092 0.000 1.392 385 I CB -0.210 37.875 38.000 0.140 0.000 1.065 385 I HN 0.241 nan 8.210 nan 0.000 0.418 386 K N 0.888 121.389 120.400 0.168 0.000 2.057 386 K HA -0.160 4.155 4.320 -0.007 0.000 0.206 386 K C 1.904 178.617 176.600 0.188 0.000 1.050 386 K CA 1.348 57.769 56.287 0.222 0.000 0.935 386 K CB 0.044 32.617 32.500 0.123 0.000 0.715 386 K HN 0.216 nan 8.250 nan 0.000 0.439 387 N N 1.629 120.388 118.700 0.097 0.000 2.166 387 N HA -0.158 4.578 4.740 -0.007 0.000 0.186 387 N C 1.143 176.668 175.510 0.024 0.000 1.019 387 N CA 1.367 54.454 53.050 0.062 0.000 0.856 387 N CB -0.443 38.061 38.487 0.029 0.000 0.993 387 N HN 0.251 nan 8.380 nan 0.000 0.426 388 D N 0.164 120.541 120.400 -0.039 0.000 2.106 388 D HA -0.129 4.507 4.640 -0.007 0.000 0.191 388 D C 1.802 177.960 176.300 -0.236 0.000 0.997 388 D CA 0.931 54.820 54.000 -0.186 0.000 0.834 388 D CB -0.465 40.127 40.800 -0.346 0.000 0.956 388 D HN 0.201 nan 8.370 nan 0.000 0.448 389 F N 1.311 121.181 119.950 -0.132 0.000 2.134 389 F HA -0.123 4.400 4.527 -0.008 0.000 0.299 389 F C 2.252 177.927 175.800 -0.208 0.000 1.097 389 F CA 0.974 58.802 58.000 -0.286 0.000 1.264 389 F CB -0.459 38.463 39.000 -0.130 0.000 1.001 389 F HN -0.114 nan 8.300 nan 0.000 0.479 390 D N 0.419 120.945 120.400 0.209 0.000 2.116 390 D HA -0.183 4.453 4.640 -0.007 0.000 0.193 390 D C 2.125 178.508 176.300 0.139 0.000 0.998 390 D CA 1.404 55.537 54.000 0.222 0.000 0.836 390 D CB -0.395 40.505 40.800 0.166 0.000 0.951 390 D HN 0.268 nan 8.370 nan 0.000 0.449 391 K N 0.258 120.689 120.400 0.052 0.000 2.057 391 K HA -0.074 4.242 4.320 -0.007 0.000 0.207 391 K C 2.213 178.833 176.600 0.034 0.000 1.049 391 K CA 0.584 56.890 56.287 0.032 0.000 0.931 391 K CB -0.103 32.392 32.500 -0.009 0.000 0.714 391 K HN -0.005 nan 8.250 nan 0.000 0.440 392 V N 0.677 120.556 119.914 -0.058 0.000 2.427 392 V HA -0.188 3.927 4.120 -0.007 0.000 0.248 392 V C 1.729 177.892 176.094 0.114 0.000 1.051 392 V CA 1.514 63.787 62.300 -0.046 0.000 1.048 392 V CB -0.462 31.176 31.823 -0.308 0.000 0.666 392 V HN 0.171 nan 8.190 nan 0.000 0.456 393 F N 0.636 120.697 119.950 0.184 0.000 2.699 393 F HA -0.002 4.520 4.527 -0.008 0.000 0.298 393 F C 2.198 178.064 175.800 0.111 0.000 1.154 393 F CA 0.355 58.452 58.000 0.162 0.000 1.457 393 F CB -0.759 38.323 39.000 0.138 0.000 1.106 393 F HN 0.316 nan 8.300 nan 0.000 0.585 394 E N -0.289 120.057 120.200 0.242 0.000 2.208 394 E HA -0.142 4.203 4.350 -0.007 0.000 0.193 394 E C 1.006 177.653 176.600 0.078 0.000 0.988 394 E CA 1.196 57.680 56.400 0.139 0.000 0.828 394 E CB -0.198 29.558 29.700 0.094 0.000 0.763 394 E HN 0.513 nan 8.360 nan 0.000 0.478 395 N N -1.605 117.133 118.700 0.063 0.000 2.166 395 N HA 0.099 4.835 4.740 -0.007 0.000 0.213 395 N C -0.911 174.357 175.510 -0.403 0.000 1.222 395 N CA -0.093 52.857 53.050 -0.167 0.000 0.900 395 N CB 0.768 39.097 38.487 -0.265 0.000 1.055 395 N HN -0.028 nan 8.380 nan 0.000 0.515 396 Y N 0.061 120.445 120.300 0.141 0.000 2.536 396 Y HA 0.331 4.877 4.550 -0.007 0.000 0.347 396 Y C 0.509 176.566 175.900 0.260 0.000 1.000 396 Y CA -1.099 57.099 58.100 0.164 0.000 1.051 396 Y CB 1.535 40.070 38.460 0.125 0.000 1.259 396 Y HN -0.153 nan 8.280 nan 0.000 0.468 397 D N 0.521 121.129 120.400 0.347 0.000 2.149 397 D HA 0.010 4.646 4.640 -0.007 0.000 0.206 397 D C 0.135 176.616 176.300 0.303 0.000 0.967 397 D CA 1.412 55.559 54.000 0.245 0.000 0.848 397 D CB 0.449 41.340 40.800 0.153 0.000 0.998 397 D HN 0.270 nan 8.370 nan 0.000 0.474 398 V N -2.183 117.952 119.914 0.368 0.000 3.159 398 V HA 0.647 4.763 4.120 -0.007 0.000 0.308 398 V C -0.595 175.725 176.094 0.377 0.000 1.190 398 V CA -0.977 61.563 62.300 0.400 0.000 1.037 398 V CB 2.532 34.518 31.823 0.272 0.000 1.060 398 V HN -0.220 nan 8.190 nan 0.000 0.437 399 V N 1.804 121.937 119.914 0.365 0.000 2.581 399 V HA 0.807 4.922 4.120 -0.007 0.000 0.303 399 V C -0.229 175.989 176.094 0.207 0.000 1.041 399 V CA -0.371 62.053 62.300 0.206 0.000 0.907 399 V CB 1.693 33.641 31.823 0.209 0.000 0.994 399 V HN 0.991 nan 8.190 nan 0.000 0.442 400 V N 3.058 123.026 119.914 0.091 0.000 3.040 400 V HA 1.082 5.198 4.120 -0.007 0.000 0.312 400 V C 0.067 176.158 176.094 -0.004 0.000 1.115 400 V CA 0.551 62.821 62.300 -0.050 0.000 0.998 400 V CB 2.073 33.824 31.823 -0.120 0.000 1.042 400 V HN 1.226 nan 8.190 nan 0.000 0.433 401 G N 4.161 112.893 108.800 -0.113 0.000 2.320 401 G HA2 0.470 4.425 3.960 -0.007 0.000 0.296 401 G HA3 0.470 4.425 3.960 -0.007 0.000 0.296 401 G C -3.569 171.224 174.900 -0.178 0.000 1.306 401 G CA -0.621 44.462 45.100 -0.028 0.000 0.836 401 G HN 0.633 nan 8.290 nan 0.000 0.517 402 P HA 0.340 nan 4.420 nan 0.000 0.274 402 P C 0.637 177.814 177.300 -0.205 0.000 1.231 402 P CA -0.047 62.946 63.100 -0.178 0.000 0.790 402 P CB 1.150 32.773 31.700 -0.128 0.000 0.951 403 T N -0.282 114.172 114.554 -0.166 0.000 2.851 403 T HA 0.177 4.523 4.350 -0.007 0.000 0.262 403 T C 0.762 175.379 174.700 -0.138 0.000 1.043 403 T CA 1.161 63.167 62.100 -0.156 0.000 1.140 403 T CB -0.094 68.704 68.868 -0.116 0.000 0.872 403 T HN 0.566 nan 8.240 nan 0.000 0.446 404 A N 1.343 124.119 122.820 -0.074 0.000 2.401 404 A HA 0.641 4.956 4.320 -0.007 0.000 0.310 404 A C -2.001 175.590 177.584 0.012 0.000 1.075 404 A CA -1.704 50.328 52.037 -0.009 0.000 0.746 404 A CB 1.268 20.335 19.000 0.110 0.000 1.277 404 A HN -0.008 nan 8.150 nan 0.000 0.425 405 P HA -0.024 nan 4.420 nan 0.000 0.226 405 P C 0.588 177.907 177.300 0.031 0.000 1.153 405 P CA 1.755 64.859 63.100 0.006 0.000 0.777 405 P CB 0.077 31.776 31.700 -0.001 0.000 0.794 406 T N -4.201 110.407 114.554 0.089 0.000 2.812 406 T HA 0.459 4.804 4.350 -0.007 0.000 0.294 406 T C -0.058 174.679 174.700 0.063 0.000 1.159 406 T CA -0.543 61.594 62.100 0.061 0.000 1.008 406 T CB 1.499 70.403 68.868 0.060 0.000 1.289 406 T HN -0.016 nan 8.240 nan 0.000 0.514 407 T N -0.346 114.187 114.554 -0.035 0.000 2.754 407 T HA 0.640 4.985 4.350 -0.007 0.000 0.286 407 T C 0.909 175.353 174.700 -0.426 0.000 0.997 407 T CA -0.373 61.646 62.100 -0.135 0.000 0.982 407 T CB -0.147 68.652 68.868 -0.115 0.000 1.027 407 T HN 1.260 nan 8.240 nan 0.000 0.529 408 A N 1.059 123.410 122.820 -0.781 0.000 2.531 408 A HA 0.473 4.789 4.320 -0.007 0.000 0.236 408 A C 0.263 177.495 177.584 -0.587 0.000 1.062 408 A CA -0.618 50.633 52.037 -1.310 0.000 0.760 408 A CB -0.872 17.605 19.000 -0.871 0.000 0.995 408 A HN 0.751 nan 8.150 nan 0.000 0.501 409 F N 0.970 120.675 119.950 -0.409 0.000 2.364 409 F HA 0.576 5.099 4.527 -0.007 0.000 0.316 409 F C 0.339 176.077 175.800 -0.105 0.000 1.133 409 F CA -1.751 56.144 58.000 -0.176 0.000 1.051 409 F CB 0.165 39.106 39.000 -0.099 0.000 1.342 409 F HN 0.426 nan 8.300 nan 0.000 0.507 410 N N 0.467 119.262 118.700 0.160 0.000 2.513 410 N HA 0.286 5.022 4.740 -0.007 0.000 0.274 410 N C -0.667 174.910 175.510 0.110 0.000 1.189 410 N CA -0.470 52.623 53.050 0.071 0.000 0.975 410 N CB 0.941 39.470 38.487 0.071 0.000 1.157 410 N HN 0.556 nan 8.380 nan 0.000 0.465 411 L N 0.826 122.073 121.223 0.039 0.000 2.499 411 L HA 0.114 4.449 4.340 -0.007 0.000 0.273 411 L C 1.628 178.547 176.870 0.081 0.000 1.195 411 L CA 0.528 55.400 54.840 0.054 0.000 0.882 411 L CB 0.030 42.106 42.059 0.028 0.000 1.133 411 L HN 0.883 nan 8.230 nan 0.000 0.483 412 G N 1.681 110.541 108.800 0.100 0.000 2.205 412 G HA2 -0.334 3.621 3.960 -0.007 0.000 0.261 412 G HA3 -0.334 3.621 3.960 -0.007 0.000 0.261 412 G C 0.923 175.866 174.900 0.073 0.000 0.980 412 G CA 0.572 45.715 45.100 0.073 0.000 0.632 412 G HN 0.736 nan 8.290 nan 0.000 0.533 413 E N 0.274 120.546 120.200 0.119 0.000 2.158 413 E HA 0.042 4.387 4.350 -0.007 0.000 0.191 413 E C 1.842 178.443 176.600 0.000 0.000 0.982 413 E CA 1.284 57.732 56.400 0.080 0.000 0.823 413 E CB -0.019 29.762 29.700 0.135 0.000 0.766 413 E HN 0.669 nan 8.360 nan 0.000 0.468 414 E N -0.603 119.593 120.200 -0.006 0.000 2.641 414 E HA 0.052 4.397 4.350 -0.007 0.000 0.224 414 E C 1.100 177.647 176.600 -0.088 0.000 0.951 414 E CA -0.220 56.081 56.400 -0.165 0.000 1.102 414 E CB 0.481 29.858 29.700 -0.539 0.000 1.091 414 E HN 0.139 nan 8.360 nan 0.000 0.507 415 I N 1.769 122.347 120.570 0.013 0.000 2.493 415 I HA -0.172 3.993 4.170 -0.007 0.000 0.254 415 I C 0.920 177.022 176.117 -0.024 0.000 1.160 415 I CA 1.557 62.867 61.300 0.017 0.000 1.445 415 I CB 0.257 38.289 38.000 0.053 0.000 1.086 415 I HN -0.044 nan 8.210 nan 0.000 0.433 416 D N -0.043 120.337 120.400 -0.034 0.000 2.342 416 D HA 0.070 4.706 4.640 -0.007 0.000 0.221 416 D C -0.059 176.202 176.300 -0.065 0.000 1.101 416 D CA 0.282 54.258 54.000 -0.041 0.000 0.837 416 D CB 0.055 40.837 40.800 -0.029 0.000 0.938 416 D HN 0.270 nan 8.370 nan 0.000 0.508 417 D N 0.809 121.150 120.400 -0.098 0.000 2.412 417 D HA 0.117 4.753 4.640 -0.007 0.000 0.276 417 D C -1.477 174.705 176.300 -0.196 0.000 1.196 417 D CA -2.001 51.923 54.000 -0.127 0.000 0.905 417 D CB 1.851 42.571 40.800 -0.132 0.000 1.081 417 D HN -0.101 nan 8.370 nan 0.000 0.502 418 P HA -0.194 nan 4.420 nan 0.000 0.214 418 P C 1.817 178.857 177.300 -0.433 0.000 1.163 418 P CA 0.237 63.137 63.100 -0.332 0.000 0.889 418 P CB 0.758 32.400 31.700 -0.097 0.000 0.790 419 L N 0.017 121.150 121.223 -0.151 0.000 1.971 419 L HA -0.147 4.189 4.340 -0.007 0.000 0.215 419 L C 2.480 179.291 176.870 -0.097 0.000 1.072 419 L CA 2.634 57.448 54.840 -0.043 0.000 0.758 419 L CB -1.972 40.064 42.059 -0.038 0.000 0.889 419 L HN 0.056 nan 8.230 nan 0.000 0.433 420 T N -0.354 114.112 114.554 -0.148 0.000 2.665 420 T HA -0.332 4.013 4.350 -0.007 0.000 0.268 420 T C 1.871 176.438 174.700 -0.223 0.000 1.035 420 T CA 2.063 64.063 62.100 -0.166 0.000 1.151 420 T CB -0.289 68.467 68.868 -0.186 0.000 0.862 420 T HN 0.294 nan 8.240 nan 0.000 0.438 421 M N -0.127 119.274 119.600 -0.333 0.000 2.213 421 M HA -0.114 4.362 4.480 -0.007 0.000 0.263 421 M C 1.573 177.798 176.300 -0.126 0.000 1.062 421 M CA 1.556 56.662 55.300 -0.325 0.000 1.105 421 M CB -0.182 32.222 32.600 -0.326 0.000 1.385 421 M HN 0.268 nan 8.290 nan 0.000 0.417 422 Y N -0.259 120.047 120.300 0.011 0.000 2.421 422 Y HA -0.009 4.537 4.550 -0.007 0.000 0.292 422 Y C 2.483 178.400 175.900 0.029 0.000 1.136 422 Y CA 0.785 58.923 58.100 0.063 0.000 1.255 422 Y CB -1.407 37.091 38.460 0.063 0.000 0.991 422 Y HN 0.321 nan 8.280 nan 0.000 0.552 423 A N 0.400 123.292 122.820 0.120 0.000 2.019 423 A HA -0.192 4.124 4.320 -0.007 0.000 0.219 423 A C 1.986 179.598 177.584 0.046 0.000 1.164 423 A CA 1.572 53.641 52.037 0.053 0.000 0.644 423 A CB -0.586 18.411 19.000 -0.005 0.000 0.805 423 A HN 0.444 nan 8.150 nan 0.000 0.449 424 N N 0.582 119.322 118.700 0.068 0.000 2.550 424 N HA -0.077 4.659 4.740 -0.007 0.000 0.186 424 N C -0.112 175.430 175.510 0.052 0.000 1.110 424 N CA 0.931 54.040 53.050 0.098 0.000 0.912 424 N CB -0.078 38.534 38.487 0.209 0.000 0.968 424 N HN 0.445 nan 8.380 nan 0.000 0.448 425 D N 0.478 120.907 120.400 0.048 0.000 2.358 425 D HA 0.020 4.655 4.640 -0.007 0.000 0.224 425 D C 1.805 178.070 176.300 -0.059 0.000 1.123 425 D CA -0.272 53.713 54.000 -0.026 0.000 0.833 425 D CB 0.224 41.005 40.800 -0.032 0.000 0.946 425 D HN 0.115 nan 8.370 nan 0.000 0.505 426 L N 0.337 121.535 121.223 -0.042 0.000 2.021 426 L HA -0.187 4.148 4.340 -0.007 0.000 0.215 426 L C 1.651 178.443 176.870 -0.131 0.000 1.074 426 L CA 1.895 56.696 54.840 -0.064 0.000 0.760 426 L CB -0.294 41.729 42.059 -0.061 0.000 0.889 426 L HN 0.028 nan 8.230 nan 0.000 0.433 427 L N -1.469 119.632 121.223 -0.203 0.000 2.567 427 L HA 0.074 4.410 4.340 -0.007 0.000 0.225 427 L C 1.941 178.642 176.870 -0.282 0.000 1.119 427 L CA 0.760 55.376 54.840 -0.373 0.000 0.871 427 L CB -0.684 41.104 42.059 -0.451 0.000 1.036 427 L HN 0.452 nan 8.230 nan 0.000 0.459 428 T N -5.459 108.984 114.554 -0.186 0.000 3.042 428 T HA -0.075 4.270 4.350 -0.007 0.000 0.245 428 T C 1.954 176.567 174.700 -0.144 0.000 1.029 428 T CA 0.831 62.837 62.100 -0.158 0.000 1.120 428 T CB -0.481 68.290 68.868 -0.162 0.000 0.917 428 T HN 0.277 nan 8.240 nan 0.000 0.467 429 T N 1.055 115.503 114.554 -0.177 0.000 2.759 429 T HA -0.022 4.323 4.350 -0.007 0.000 0.269 429 T C -0.618 174.065 174.700 -0.029 0.000 1.042 429 T CA 1.039 63.019 62.100 -0.200 0.000 1.140 429 T CB -1.873 66.868 68.868 -0.212 0.000 0.864 429 T HN 0.311 nan 8.240 nan 0.000 0.455 430 P HA 0.024 nan 4.420 nan 0.000 0.218 430 P C 1.760 179.180 177.300 0.201 0.000 1.149 430 P CA 0.402 63.634 63.100 0.220 0.000 0.817 430 P CB -0.254 31.658 31.700 0.354 0.000 0.785 431 V N -0.047 119.908 119.914 0.069 0.000 2.295 431 V HA -0.284 3.832 4.120 -0.007 0.000 0.246 431 V C 1.857 177.902 176.094 -0.082 0.000 1.049 431 V CA 2.334 64.583 62.300 -0.086 0.000 1.024 431 V CB -1.513 30.257 31.823 -0.088 0.000 0.648 431 V HN 0.124 nan 8.190 nan 0.000 0.447 432 N N 0.340 119.009 118.700 -0.053 0.000 2.142 432 N HA -0.091 4.645 4.740 -0.007 0.000 0.186 432 N C 1.724 177.213 175.510 -0.034 0.000 1.023 432 N CA 1.106 54.133 53.050 -0.039 0.000 0.852 432 N CB -0.401 38.066 38.487 -0.033 0.000 0.998 432 N HN 0.363 nan 8.380 nan 0.000 0.424 433 L N 0.042 121.271 121.223 0.010 0.000 2.079 433 L HA -0.102 4.234 4.340 -0.007 0.000 0.210 433 L C 2.034 178.907 176.870 0.005 0.000 1.081 433 L CA 1.093 55.948 54.840 0.024 0.000 0.752 433 L CB -0.377 41.733 42.059 0.083 0.000 0.896 433 L HN 0.248 nan 8.230 nan 0.000 0.433 434 A N -0.832 121.998 122.820 0.017 0.000 2.238 434 A HA 0.311 4.627 4.320 -0.007 0.000 0.210 434 A C 1.749 179.292 177.584 -0.068 0.000 1.179 434 A CA 0.634 52.673 52.037 0.003 0.000 0.827 434 A CB -0.288 18.714 19.000 0.002 0.000 0.856 434 A HN 0.488 nan 8.150 nan 0.000 0.488 435 G N -0.853 107.893 108.800 -0.090 0.000 2.153 435 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.252 435 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.252 435 G C 0.126 174.964 174.900 -0.103 0.000 0.994 435 G CA 0.603 45.660 45.100 -0.072 0.000 0.698 435 G HN 0.460 nan 8.290 nan 0.000 0.521 436 L N 1.054 122.178 121.223 -0.166 0.000 2.439 436 L HA 0.543 4.879 4.340 -0.007 0.000 0.259 436 L C -1.489 175.269 176.870 -0.188 0.000 1.129 436 L CA -2.333 52.377 54.840 -0.217 0.000 0.803 436 L CB 1.020 42.900 42.059 -0.298 0.000 1.161 436 L HN -0.042 nan 8.230 nan 0.000 0.462 437 P HA 0.296 nan 4.420 nan 0.000 0.286 437 P C -0.906 176.315 177.300 -0.132 0.000 1.261 437 P CA -0.299 62.697 63.100 -0.173 0.000 0.821 437 P CB 1.661 33.237 31.700 -0.206 0.000 1.013 438 G N 2.284 111.017 108.800 -0.111 0.000 2.753 438 G HA2 0.561 4.517 3.960 -0.007 0.000 0.295 438 G HA3 0.561 4.517 3.960 -0.007 0.000 0.295 438 G C -1.832 173.032 174.900 -0.061 0.000 1.437 438 G CA -0.473 44.588 45.100 -0.065 0.000 1.094 438 G HN 0.577 nan 8.290 nan 0.000 0.540 439 I N 1.248 121.808 120.570 -0.017 0.000 2.569 439 I HA 0.764 4.929 4.170 -0.007 0.000 0.296 439 I C -0.520 175.635 176.117 0.063 0.000 1.028 439 I CA -0.816 60.488 61.300 0.008 0.000 1.082 439 I CB 2.269 40.252 38.000 -0.028 0.000 1.264 439 I HN 0.483 nan 8.210 nan 0.000 0.429 440 S N 6.478 122.209 115.700 0.051 0.000 2.482 440 S HA 0.798 5.264 4.470 -0.007 0.000 0.303 440 S C -1.004 173.659 174.600 0.105 0.000 1.091 440 S CA -0.486 57.735 58.200 0.036 0.000 1.057 440 S CB 1.328 64.522 63.200 -0.010 0.000 1.031 440 S HN 0.574 nan 8.310 nan 0.000 0.485 441 V N 2.314 122.298 119.914 0.117 0.000 2.925 441 V HA 0.814 4.929 4.120 -0.007 0.000 0.311 441 V C -2.864 173.330 176.094 0.167 0.000 1.104 441 V CA -2.642 59.779 62.300 0.201 0.000 0.954 441 V CB 1.743 33.759 31.823 0.322 0.000 1.022 441 V HN 0.736 nan 8.190 nan 0.000 0.427 442 P HA 0.209 nan 4.420 nan 0.000 0.271 442 P C 0.358 177.855 177.300 0.328 0.000 1.216 442 P CA 0.051 63.285 63.100 0.224 0.000 0.776 442 P CB 1.116 32.964 31.700 0.247 0.000 0.881 443 C N 0.993 120.332 119.300 0.066 0.000 3.657 443 C HA 0.765 5.221 4.460 -0.007 0.000 0.291 443 C C 0.577 175.142 174.990 -0.709 0.000 1.572 443 C CA 0.044 58.935 59.018 -0.211 0.000 1.818 443 C CB -0.294 27.329 27.740 -0.194 0.000 2.903 443 C HN 0.728 nan 8.230 nan 0.000 0.632 444 G N 0.088 108.633 108.800 -0.424 0.000 2.320 444 G HA2 0.480 4.436 3.960 -0.007 0.000 0.297 444 G HA3 0.480 4.436 3.960 -0.007 0.000 0.297 444 G C -2.500 172.377 174.900 -0.038 0.000 1.344 444 G CA -0.514 44.412 45.100 -0.290 0.000 0.851 444 G HN 0.316 nan 8.290 nan 0.000 0.567 445 Q N -0.778 119.018 119.800 -0.008 0.000 2.359 445 Q HA 0.677 5.012 4.340 -0.007 0.000 0.274 445 Q C -1.197 174.794 176.000 -0.015 0.000 1.074 445 Q CA -0.818 54.980 55.803 -0.008 0.000 0.810 445 Q CB 2.516 31.275 28.738 0.035 0.000 1.342 445 Q HN 0.582 nan 8.270 nan 0.000 0.427 446 S N 2.049 117.735 115.700 -0.024 0.000 2.707 446 S HA 0.324 4.790 4.470 -0.007 0.000 0.303 446 S C -0.601 173.992 174.600 -0.013 0.000 1.132 446 S CA -0.345 57.843 58.200 -0.020 0.000 1.046 446 S CB 0.266 63.448 63.200 -0.030 0.000 1.004 446 S HN 0.732 nan 8.310 nan 0.000 0.483 447 N N 3.013 121.712 118.700 -0.003 0.000 2.735 447 N HA -0.191 4.545 4.740 -0.007 0.000 0.248 447 N C 0.876 176.395 175.510 0.015 0.000 1.083 447 N CA 1.679 54.730 53.050 0.002 0.000 0.703 447 N CB -1.502 36.982 38.487 -0.006 0.000 1.005 447 N HN 1.406 nan 8.380 nan 0.000 0.550 448 G N -1.260 107.557 108.800 0.029 0.000 2.234 448 G HA2 -0.382 3.573 3.960 -0.007 0.000 0.260 448 G HA3 -0.382 3.573 3.960 -0.007 0.000 0.260 448 G C 0.135 175.083 174.900 0.080 0.000 0.987 448 G CA 0.611 45.754 45.100 0.072 0.000 0.625 448 G HN 0.556 nan 8.290 nan 0.000 0.532 449 R N 1.237 121.742 120.500 0.009 0.000 2.297 449 R HA 0.440 4.776 4.340 -0.007 0.000 0.308 449 R C -2.569 173.658 176.300 -0.120 0.000 1.029 449 R CA -1.822 54.249 56.100 -0.048 0.000 0.929 449 R CB 0.925 31.184 30.300 -0.067 0.000 1.046 449 R HN 0.129 nan 8.270 nan 0.000 0.461 450 P HA 0.030 nan 4.420 nan 0.000 0.269 450 P C -0.489 176.755 177.300 -0.093 0.000 1.209 450 P CA 0.345 63.305 63.100 -0.233 0.000 0.776 450 P CB 0.599 32.047 31.700 -0.420 0.000 0.876 451 I N 1.302 121.834 120.570 -0.064 0.000 2.509 451 I HA 0.498 4.664 4.170 -0.007 0.000 0.293 451 I C 0.737 176.833 176.117 -0.036 0.000 1.020 451 I CA -0.517 60.759 61.300 -0.041 0.000 1.088 451 I CB 2.170 40.127 38.000 -0.071 0.000 1.267 451 I HN 0.318 nan 8.210 nan 0.000 0.430 452 G N 5.197 113.980 108.800 -0.028 0.000 2.371 452 G HA2 0.623 4.578 3.960 -0.007 0.000 0.326 452 G HA3 0.623 4.578 3.960 -0.007 0.000 0.326 452 G C -1.511 173.314 174.900 -0.126 0.000 1.127 452 G CA -0.422 44.649 45.100 -0.048 0.000 0.885 452 G HN 0.397 nan 8.290 nan 0.000 0.477 453 L N 0.761 121.878 121.223 -0.176 0.000 2.313 453 L HA 0.577 4.913 4.340 -0.007 0.000 0.283 453 L C -0.085 176.558 176.870 -0.379 0.000 1.013 453 L CA -0.636 53.995 54.840 -0.349 0.000 0.816 453 L CB 1.909 43.654 42.059 -0.525 0.000 1.236 453 L HN 0.567 nan 8.230 nan 0.000 0.419 454 Q N 3.558 123.102 119.800 -0.426 0.000 2.312 454 Q HA 0.502 4.838 4.340 -0.007 0.000 0.263 454 Q C -1.872 173.868 176.000 -0.433 0.000 0.995 454 Q CA -0.610 55.002 55.803 -0.319 0.000 0.853 454 Q CB 1.421 30.049 28.738 -0.184 0.000 1.300 454 Q HN 0.624 nan 8.270 nan 0.000 0.448 455 F N 3.786 123.722 119.950 -0.023 0.000 2.449 455 F HA 0.507 5.030 4.527 -0.007 0.000 0.342 455 F C -0.272 175.534 175.800 0.010 0.000 1.127 455 F CA -0.559 57.445 58.000 0.006 0.000 0.975 455 F CB 1.242 40.236 39.000 -0.010 0.000 1.146 455 F HN 0.383 nan 8.300 nan 0.000 0.444 456 I N 2.668 123.385 120.570 0.245 0.000 2.404 456 I HA 0.681 4.847 4.170 -0.007 0.000 0.293 456 I C 0.418 176.678 176.117 0.239 0.000 0.992 456 I CA -0.436 60.969 61.300 0.175 0.000 1.149 456 I CB 1.701 39.819 38.000 0.195 0.000 1.315 456 I HN 0.702 nan 8.210 nan 0.000 0.446 457 G N 4.563 113.409 108.800 0.077 0.000 2.788 457 G HA2 0.545 4.501 3.960 -0.007 0.000 0.293 457 G HA3 0.545 4.501 3.960 -0.007 0.000 0.293 457 G C -0.925 173.744 174.900 -0.385 0.000 1.305 457 G CA -0.787 44.274 45.100 -0.066 0.000 1.005 457 G HN 0.467 nan 8.290 nan 0.000 0.496 458 K N 0.271 120.242 120.400 -0.714 0.000 2.180 458 K HA 0.257 4.573 4.320 -0.007 0.000 0.251 458 K C -2.384 173.999 176.600 -0.362 0.000 1.014 458 K CA -1.127 54.688 56.287 -0.786 0.000 0.913 458 K CB 0.490 32.592 32.500 -0.663 0.000 1.008 458 K HN 0.133 nan 8.250 nan 0.000 0.490 459 P HA -0.079 nan 4.420 nan 0.000 0.261 459 P C -0.803 176.394 177.300 -0.171 0.000 1.183 459 P CA 0.471 63.381 63.100 -0.318 0.000 0.761 459 P CB -0.027 31.593 31.700 -0.135 0.000 0.785 460 F N 0.734 120.679 119.950 -0.009 0.000 3.034 460 F HA -0.217 4.305 4.527 -0.008 0.000 0.286 460 F C 0.826 176.659 175.800 0.055 0.000 0.804 460 F CA 0.836 58.863 58.000 0.045 0.000 1.161 460 F CB -2.337 36.697 39.000 0.055 0.000 1.317 460 F HN 0.315 nan 8.300 nan 0.000 0.453 461 D N 0.355 120.788 120.400 0.055 0.000 2.894 461 D HA 0.219 4.855 4.640 -0.007 0.000 0.248 461 D C 1.416 177.731 176.300 0.026 0.000 1.291 461 D CA 0.169 54.195 54.000 0.044 0.000 0.840 461 D CB 0.102 40.867 40.800 -0.059 0.000 1.044 461 D HN 0.324 nan 8.370 nan 0.000 0.484 462 E N -0.112 120.132 120.200 0.073 0.000 2.204 462 E HA -0.134 4.211 4.350 -0.007 0.000 0.195 462 E C 1.718 178.382 176.600 0.106 0.000 0.990 462 E CA 0.891 57.250 56.400 -0.069 0.000 0.821 462 E CB 0.177 29.728 29.700 -0.248 0.000 0.750 462 E HN 0.296 nan 8.360 nan 0.000 0.477 463 K N -0.276 120.322 120.400 0.331 0.000 2.063 463 K HA -0.114 4.202 4.320 -0.007 0.000 0.208 463 K C 2.085 178.796 176.600 0.185 0.000 1.048 463 K CA 1.699 58.190 56.287 0.340 0.000 0.928 463 K CB -0.184 32.455 32.500 0.232 0.000 0.713 463 K HN 0.092 nan 8.250 nan 0.000 0.442 464 T N 1.708 116.315 114.554 0.087 0.000 2.857 464 T HA -0.034 4.311 4.350 -0.007 0.000 0.266 464 T C 1.809 176.492 174.700 -0.028 0.000 1.048 464 T CA 0.802 62.921 62.100 0.031 0.000 1.139 464 T CB -0.094 68.781 68.868 0.011 0.000 0.874 464 T HN 0.096 nan 8.240 nan 0.000 0.455 465 L N -0.359 120.807 121.223 -0.094 0.000 2.046 465 L HA -0.111 4.224 4.340 -0.007 0.000 0.208 465 L C 2.408 179.162 176.870 -0.194 0.000 1.077 465 L CA 1.557 56.277 54.840 -0.200 0.000 0.747 465 L CB -0.638 41.248 42.059 -0.288 0.000 0.896 465 L HN 0.265 nan 8.230 nan 0.000 0.432 466 Y N -0.219 120.082 120.300 0.001 0.000 2.293 466 Y HA -0.193 4.353 4.550 -0.007 0.000 0.291 466 Y C 2.785 178.716 175.900 0.052 0.000 1.137 466 Y CA 1.077 59.202 58.100 0.041 0.000 1.202 466 Y CB -0.532 37.971 38.460 0.071 0.000 0.990 466 Y HN 0.109 nan 8.280 nan 0.000 0.537 467 R N -0.149 120.450 120.500 0.164 0.000 2.073 467 R HA -0.134 4.201 4.340 -0.007 0.000 0.234 467 R C 2.341 178.683 176.300 0.070 0.000 1.134 467 R CA 1.634 57.802 56.100 0.113 0.000 0.952 467 R CB -0.768 29.574 30.300 0.071 0.000 0.850 467 R HN 0.269 nan 8.270 nan 0.000 0.433 468 V N 0.753 120.620 119.914 -0.078 0.000 2.453 468 V HA -0.064 4.051 4.120 -0.007 0.000 0.247 468 V C 2.201 178.108 176.094 -0.311 0.000 1.048 468 V CA 1.894 64.060 62.300 -0.224 0.000 1.049 468 V CB -0.156 31.404 31.823 -0.437 0.000 0.672 468 V HN 0.523 nan 8.190 nan 0.000 0.457 469 A N -1.025 121.591 122.820 -0.340 0.000 1.933 469 A HA -0.239 4.076 4.320 -0.007 0.000 0.218 469 A C 2.135 179.835 177.584 0.193 0.000 1.175 469 A CA 2.086 54.075 52.037 -0.080 0.000 0.628 469 A CB -0.944 18.102 19.000 0.077 0.000 0.814 469 A HN 0.767 nan 8.150 nan 0.000 0.444 470 Y N 0.240 120.604 120.300 0.106 0.000 2.181 470 Y HA -0.225 4.320 4.550 -0.007 0.000 0.288 470 Y C 2.607 178.571 175.900 0.107 0.000 1.146 470 Y CA 2.193 60.371 58.100 0.131 0.000 1.164 470 Y CB -0.128 38.399 38.460 0.111 0.000 0.982 470 Y HN 0.279 nan 8.280 nan 0.000 0.515 471 Q N -0.782 119.124 119.800 0.177 0.000 2.084 471 Q HA -0.257 4.078 4.340 -0.007 0.000 0.202 471 Q C 2.158 178.179 176.000 0.035 0.000 0.978 471 Q CA 2.019 57.879 55.803 0.095 0.000 0.844 471 Q CB -1.069 27.746 28.738 0.128 0.000 0.898 471 Q HN 0.720 nan 8.270 nan 0.000 0.426 472 Y N 1.644 121.965 120.300 0.035 0.000 2.181 472 Y HA -0.192 4.354 4.550 -0.007 0.000 0.288 472 Y C 2.237 178.169 175.900 0.053 0.000 1.146 472 Y CA 1.957 60.115 58.100 0.097 0.000 1.164 472 Y CB -0.095 38.510 38.460 0.242 0.000 0.982 472 Y HN 0.207 nan 8.280 nan 0.000 0.515 473 E N -0.596 119.590 120.200 -0.023 0.000 2.209 473 E HA -0.218 4.128 4.350 -0.007 0.000 0.196 473 E C 1.909 178.318 176.600 -0.318 0.000 0.993 473 E CA 1.727 58.040 56.400 -0.146 0.000 0.819 473 E CB -0.162 29.500 29.700 -0.063 0.000 0.745 473 E HN 0.669 nan 8.360 nan 0.000 0.477 474 T N -1.679 112.671 114.554 -0.339 0.000 3.035 474 T HA -0.078 4.268 4.350 -0.007 0.000 0.268 474 T C 1.619 176.184 174.700 -0.226 0.000 1.109 474 T CA 0.598 62.528 62.100 -0.283 0.000 1.119 474 T CB 0.134 68.874 68.868 -0.214 0.000 0.900 474 T HN 0.061 nan 8.240 nan 0.000 0.503 475 Q N -0.545 119.088 119.800 -0.278 0.000 2.349 475 Q HA 0.301 4.637 4.340 -0.007 0.000 0.209 475 Q C -0.295 175.573 176.000 -0.220 0.000 0.920 475 Q CA 0.539 56.198 55.803 -0.239 0.000 0.901 475 Q CB 0.378 28.965 28.738 -0.252 0.000 1.021 475 Q HN 0.761 nan 8.270 nan 0.000 0.519 476 Y N 1.125 121.134 120.300 -0.484 0.000 2.482 476 Y HA 0.402 4.947 4.550 -0.007 0.000 0.334 476 Y C -1.415 174.311 175.900 -0.290 0.000 1.091 476 Y CA -1.258 56.634 58.100 -0.346 0.000 1.027 476 Y CB 1.144 39.430 38.460 -0.291 0.000 1.306 476 Y HN 0.208 nan 8.280 nan 0.000 0.446 477 N N 2.982 121.098 118.700 -0.974 0.000 3.227 477 N HA 0.305 5.041 4.740 -0.007 0.000 0.241 477 N C -2.056 173.008 175.510 -0.744 0.000 1.480 477 N CA -0.878 51.756 53.050 -0.693 0.000 0.886 477 N CB 0.975 38.969 38.487 -0.821 0.000 1.406 477 N HN 0.520 nan 8.380 nan 0.000 0.514 478 L N 0.182 121.157 121.223 -0.413 0.000 2.965 478 L HA 0.347 4.682 4.340 -0.007 0.000 0.254 478 L C 0.950 177.548 176.870 -0.454 0.000 1.220 478 L CA -0.287 54.309 54.840 -0.408 0.000 1.023 478 L CB -0.668 41.193 42.059 -0.329 0.000 1.355 478 L HN 0.650 nan 8.230 nan 0.000 0.545 479 H N 0.006 118.951 119.070 -0.208 0.000 2.390 479 H HA -0.182 4.369 4.556 -0.007 0.000 0.298 479 H C 1.068 176.366 175.328 -0.050 0.000 1.106 479 H CA 1.281 57.335 56.048 0.010 0.000 1.297 479 H CB 0.413 30.207 29.762 0.053 0.000 1.375 479 H HN 0.413 nan 8.280 nan 0.000 0.509 480 D N 0.006 120.389 120.400 -0.030 0.000 2.333 480 D HA -0.030 4.605 4.640 -0.007 0.000 0.208 480 D C 2.076 178.291 176.300 -0.142 0.000 0.984 480 D CA 0.278 54.238 54.000 -0.066 0.000 0.873 480 D CB 0.384 41.141 40.800 -0.072 0.000 0.935 480 D HN 0.204 nan 8.370 nan 0.000 0.521 481 V N 0.873 120.648 119.914 -0.232 0.000 2.407 481 V HA -0.218 3.898 4.120 -0.007 0.000 0.245 481 V C 1.924 177.870 176.094 -0.246 0.000 1.041 481 V CA 1.022 63.185 62.300 -0.228 0.000 1.040 481 V CB -0.680 31.044 31.823 -0.165 0.000 0.671 481 V HN 0.065 nan 8.190 nan 0.000 0.455 482 Y N 2.064 122.327 120.300 -0.062 0.000 2.030 482 Y HA -0.328 4.218 4.550 -0.007 0.000 0.272 482 Y C 2.662 178.323 175.900 -0.400 0.000 1.185 482 Y CA 1.879 59.916 58.100 -0.106 0.000 1.120 482 Y CB -1.161 37.361 38.460 0.104 0.000 0.955 482 Y HN 0.491 nan 8.280 nan 0.000 0.495 483 E N 0.516 120.348 120.200 -0.612 0.000 2.463 483 E HA -0.162 4.183 4.350 -0.007 0.000 0.201 483 E C 1.304 177.572 176.600 -0.553 0.000 1.045 483 E CA 1.167 56.777 56.400 -1.318 0.000 0.872 483 E CB -0.381 28.745 29.700 -0.957 0.000 0.797 483 E HN 0.506 nan 8.360 nan 0.000 0.538 484 K N 0.439 120.650 120.400 -0.314 0.000 2.361 484 K HA 0.203 4.519 4.320 -0.007 0.000 0.194 484 K C 0.823 177.336 176.600 -0.146 0.000 1.032 484 K CA -0.169 56.004 56.287 -0.189 0.000 1.048 484 K CB 0.360 32.770 32.500 -0.150 0.000 0.842 484 K HN 0.099 nan 8.250 nan 0.000 0.526 485 L N 0.000 121.130 121.223 -0.156 0.000 2.949 485 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 485 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 485 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 485 L HN 0.000 nan 8.230 nan 0.000 0.502