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 1phz_1_A DATA FIRST_RESID 19 DATA SEQUENCE GQETSYIEDN SNQNGAISLI FSLKEEVGAL AKVLRLFEEN DINLTHIESR DATA SEQUENCE PSRLNKDEYE FFTYLDKRTK PVLGSIIKSL RNDIGATVHE LSRDKEKNTV DATA SEQUENCE PWFPRTIQEL DRFANQILXX XXXXDADHPG FKDPVYRARR KQFADIAYNY DATA SEQUENCE RHGQPIPRVE YTEEEKQTWG TVFRTLKALY KTHACYEHNH IFPLLEKYCG DATA SEQUENCE FREDNIPQLE DVSQFLQTCT GFRLRPVAGL LSSRDFLGGL AFRVFHCTQY DATA SEQUENCE IRHGSKPMYT PEPDICHELL GHVPLFSDRS FAQFSQEIGL ASLGAPDEYI DATA SEQUENCE EKLATIYWFT VEFGLCKEGD SIKAYGAGLL SSFGELQYCL SDKPKLLPLE DATA SEQUENCE LEKTACQEYS VTEFQPLYYV AESFSDAKEK VRTFAATIPR PFSVRYDPYT DATA SEQUENCE QRVEVLDNT 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 19 G C 0.000 174.841 174.900 -0.099 0.000 0.946 19 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 20 Q N -0.238 119.484 119.800 -0.130 0.000 1.242 20 Q HA 0.005 4.333 4.340 -0.020 0.000 0.123 20 Q C 0.086 175.964 176.000 -0.204 0.000 0.685 20 Q CA 0.223 55.923 55.803 -0.172 0.000 0.599 20 Q CB 0.338 28.928 28.738 -0.246 0.000 1.062 20 Q HN 0.533 nan 8.270 nan 0.000 0.319 21 E N 2.027 122.120 120.200 -0.178 0.000 2.689 21 E HA -0.156 4.182 4.350 -0.020 0.000 0.165 21 E C -0.469 175.966 176.600 -0.275 0.000 1.609 21 E CA 0.720 57.024 56.400 -0.161 0.000 0.674 21 E CB -0.572 29.066 29.700 -0.103 0.000 1.103 21 E HN 0.443 nan 8.360 nan 0.000 0.373 22 T N -1.080 113.284 114.554 -0.316 0.000 2.852 22 T HA 0.437 4.774 4.350 -0.020 0.000 0.281 22 T C 1.291 175.885 174.700 -0.177 0.000 0.993 22 T CA -0.127 61.676 62.100 -0.494 0.000 0.933 22 T CB 1.486 70.074 68.868 -0.467 0.000 1.187 22 T HN 0.455 nan 8.240 nan 0.000 0.559 23 S N -1.231 114.453 115.700 -0.027 0.000 2.593 23 S HA 0.089 4.547 4.470 -0.020 0.000 0.217 23 S C 0.110 174.830 174.600 0.200 0.000 0.966 23 S CA -0.705 57.595 58.200 0.166 0.000 0.914 23 S CB -0.878 62.586 63.200 0.440 0.000 0.776 23 S HN 0.693 nan 8.310 nan 0.000 0.523 24 Y N 2.238 122.576 120.300 0.063 0.000 2.359 24 Y HA 0.598 5.136 4.550 -0.021 0.000 0.334 24 Y C -0.649 175.271 175.900 0.032 0.000 1.058 24 Y CA -1.629 56.510 58.100 0.066 0.000 1.244 24 Y CB 0.325 38.822 38.460 0.062 0.000 1.187 24 Y HN 0.147 nan 8.280 nan 0.000 0.510 25 I N 6.906 127.116 120.570 -0.599 0.000 2.448 25 I HA 0.205 4.363 4.170 -0.020 0.000 0.281 25 I C -0.584 175.121 176.117 -0.686 0.000 1.027 25 I CA -0.705 60.271 61.300 -0.540 0.000 1.111 25 I CB 1.305 39.175 38.000 -0.217 0.000 1.236 25 I HN 0.598 nan 8.210 nan 0.000 0.452 26 E N 5.465 125.227 120.200 -0.730 0.000 2.442 26 E HA 0.020 4.358 4.350 -0.020 0.000 0.262 26 E C -0.575 175.925 176.600 -0.167 0.000 1.004 26 E CA -0.146 56.031 56.400 -0.370 0.000 0.928 26 E CB 0.549 30.161 29.700 -0.147 0.000 0.937 26 E HN 0.499 nan 8.360 nan 0.000 0.446 27 D N 2.461 122.819 120.400 -0.071 0.000 2.329 27 D HA 0.163 4.790 4.640 -0.020 0.000 0.246 27 D C -0.231 176.035 176.300 -0.055 0.000 1.111 27 D CA -0.420 53.547 54.000 -0.055 0.000 0.941 27 D CB 0.737 41.514 40.800 -0.037 0.000 1.169 27 D HN 0.192 nan 8.370 nan 0.000 0.441 28 N N -0.677 117.982 118.700 -0.070 0.000 2.265 28 N HA 0.306 5.033 4.740 -0.020 0.000 0.300 28 N C -1.294 174.163 175.510 -0.089 0.000 1.148 28 N CA -0.610 52.409 53.050 -0.052 0.000 0.772 28 N CB 2.129 40.605 38.487 -0.018 0.000 1.434 28 N HN 0.413 nan 8.380 nan 0.000 0.481 29 S N 0.436 116.106 115.700 -0.050 0.000 2.537 29 S HA 0.498 4.955 4.470 -0.020 0.000 0.301 29 S C -0.141 174.487 174.600 0.046 0.000 1.092 29 S CA -0.749 57.431 58.200 -0.033 0.000 1.048 29 S CB 0.515 63.690 63.200 -0.041 0.000 1.053 29 S HN 0.407 nan 8.310 nan 0.000 0.501 30 N N 2.091 120.865 118.700 0.124 0.000 2.332 30 N HA 0.102 4.829 4.740 -0.020 0.000 0.282 30 N C 0.914 176.445 175.510 0.034 0.000 1.288 30 N CA -0.302 52.795 53.050 0.079 0.000 0.949 30 N CB -0.077 38.456 38.487 0.076 0.000 1.108 30 N HN 0.790 nan 8.380 nan 0.000 0.542 31 Q N -0.234 119.573 119.800 0.011 0.000 2.311 31 Q HA 0.096 4.424 4.340 -0.020 0.000 0.203 31 Q C 0.960 176.957 176.000 -0.005 0.000 0.954 31 Q CA 0.910 56.714 55.803 0.001 0.000 0.885 31 Q CB 0.159 28.892 28.738 -0.008 0.000 0.963 31 Q HN 0.459 nan 8.270 nan 0.000 0.471 32 N N -1.137 117.556 118.700 -0.011 0.000 2.414 32 N HA 0.063 4.791 4.740 -0.020 0.000 0.177 32 N C 0.652 176.152 175.510 -0.017 0.000 1.062 32 N CA 0.394 53.428 53.050 -0.027 0.000 0.890 32 N CB 0.691 39.143 38.487 -0.058 0.000 1.070 32 N HN 0.260 nan 8.380 nan 0.000 0.454 33 G N 1.145 109.960 108.800 0.025 0.000 2.598 33 G HA2 -0.139 3.809 3.960 -0.020 0.000 0.269 33 G HA3 -0.139 3.809 3.960 -0.020 0.000 0.269 33 G C -0.637 174.263 174.900 -0.000 0.000 1.289 33 G CA -0.061 45.074 45.100 0.058 0.000 0.926 33 G HN 0.577 nan 8.290 nan 0.000 0.567 34 A N -1.374 121.382 122.820 -0.108 0.000 2.517 34 A HA 0.751 5.058 4.320 -0.020 0.000 0.297 34 A C -0.797 176.684 177.584 -0.171 0.000 1.050 34 A CA -0.100 51.760 52.037 -0.294 0.000 0.694 34 A CB 1.357 19.834 19.000 -0.871 0.000 1.277 34 A HN 1.429 nan 8.150 nan 0.000 0.400 35 I N 1.071 121.660 120.570 0.031 0.000 2.582 35 I HA 0.628 4.786 4.170 -0.020 0.000 0.292 35 I C -0.023 176.249 176.117 0.259 0.000 1.066 35 I CA -0.316 61.093 61.300 0.180 0.000 1.053 35 I CB 2.443 40.514 38.000 0.118 0.000 1.241 35 I HN 0.558 nan 8.210 nan 0.000 0.421 36 S N 6.081 121.960 115.700 0.298 0.000 2.614 36 S HA 0.665 5.123 4.470 -0.020 0.000 0.288 36 S C -1.391 173.292 174.600 0.137 0.000 1.137 36 S CA -0.453 57.855 58.200 0.179 0.000 0.992 36 S CB 0.957 64.228 63.200 0.118 0.000 1.026 36 S HN 0.376 nan 8.310 nan 0.000 0.486 37 L N 5.459 126.775 121.223 0.156 0.000 2.264 37 L HA 0.554 4.882 4.340 -0.020 0.000 0.287 37 L C -0.432 176.575 176.870 0.227 0.000 1.039 37 L CA 0.036 55.027 54.840 0.252 0.000 0.829 37 L CB 0.921 43.221 42.059 0.402 0.000 1.211 37 L HN 0.642 nan 8.230 nan 0.000 0.427 38 I N 5.750 126.414 120.570 0.156 0.000 2.352 38 I HA 0.422 4.580 4.170 -0.020 0.000 0.290 38 I C -0.426 175.796 176.117 0.175 0.000 1.036 38 I CA -0.253 61.062 61.300 0.024 0.000 1.336 38 I CB 0.130 38.125 38.000 -0.009 0.000 1.407 38 I HN 0.496 nan 8.210 nan 0.000 0.497 39 F N 2.884 122.789 119.950 -0.076 0.000 2.725 39 F HA 0.664 5.178 4.527 -0.020 0.000 0.309 39 F C -1.085 174.721 175.800 0.009 0.000 1.132 39 F CA -0.709 57.251 58.000 -0.066 0.000 0.957 39 F CB 0.813 39.755 39.000 -0.097 0.000 1.286 39 F HN 0.215 nan 8.300 nan 0.000 0.440 40 S N 1.714 117.502 115.700 0.147 0.000 2.689 40 S HA 0.892 5.350 4.470 -0.020 0.000 0.306 40 S C -1.751 173.002 174.600 0.255 0.000 1.104 40 S CA -0.785 57.497 58.200 0.137 0.000 0.973 40 S CB 1.960 65.202 63.200 0.070 0.000 1.121 40 S HN 0.926 nan 8.310 nan 0.000 0.523 41 L N 1.652 123.040 121.223 0.275 0.000 2.516 41 L HA 0.500 4.828 4.340 -0.020 0.000 0.267 41 L C -0.819 176.164 176.870 0.190 0.000 0.957 41 L CA -0.343 54.652 54.840 0.257 0.000 0.860 41 L CB 1.543 43.809 42.059 0.346 0.000 1.265 41 L HN 0.559 nan 8.230 nan 0.000 0.403 42 K N 3.404 123.861 120.400 0.095 0.000 2.326 42 K HA 0.117 4.425 4.320 -0.020 0.000 0.275 42 K C -0.163 176.468 176.600 0.051 0.000 1.018 42 K CA -0.197 56.102 56.287 0.020 0.000 0.962 42 K CB 0.655 33.162 32.500 0.012 0.000 0.953 42 K HN 0.794 nan 8.250 nan 0.000 0.475 43 E N 3.349 123.523 120.200 -0.044 0.000 2.376 43 E HA -0.037 4.301 4.350 -0.020 0.000 0.266 43 E C -1.039 175.610 176.600 0.082 0.000 1.009 43 E CA 0.512 56.949 56.400 0.062 0.000 0.902 43 E CB 0.636 30.304 29.700 -0.053 0.000 0.972 43 E HN 0.486 nan 8.360 nan 0.000 0.439 44 E N 2.331 122.608 120.200 0.128 0.000 2.372 44 E HA 0.166 4.503 4.350 -0.020 0.000 0.279 44 E C -1.353 175.303 176.600 0.093 0.000 0.946 44 E CA -0.834 55.617 56.400 0.085 0.000 0.769 44 E CB 2.045 31.785 29.700 0.066 0.000 1.230 44 E HN 0.317 nan 8.360 nan 0.000 0.442 45 V N 2.760 122.714 119.914 0.066 0.000 2.555 45 V HA 0.035 4.142 4.120 -0.020 0.000 0.299 45 V C 1.436 177.565 176.094 0.059 0.000 1.012 45 V CA 2.244 64.580 62.300 0.060 0.000 1.180 45 V CB 0.038 31.886 31.823 0.041 0.000 0.887 45 V HN 1.077 nan 8.190 nan 0.000 0.476 46 G N 3.959 112.798 108.800 0.065 0.000 2.184 46 G HA2 -0.274 3.673 3.960 -0.020 0.000 0.264 46 G HA3 -0.274 3.673 3.960 -0.020 0.000 0.264 46 G C 0.990 175.933 174.900 0.071 0.000 0.975 46 G CA 0.666 45.801 45.100 0.058 0.000 0.642 46 G HN 1.328 nan 8.290 nan 0.000 0.536 47 A N -0.161 122.717 122.820 0.098 0.000 1.845 47 A HA 0.225 4.533 4.320 -0.020 0.000 0.215 47 A C 2.386 180.058 177.584 0.145 0.000 1.195 47 A CA 2.315 54.423 52.037 0.117 0.000 0.616 47 A CB -0.455 18.642 19.000 0.162 0.000 0.832 47 A HN 1.208 nan 8.150 nan 0.000 0.443 48 L N -0.198 121.132 121.223 0.179 0.000 2.042 48 L HA -0.136 4.192 4.340 -0.020 0.000 0.210 48 L C 2.752 179.715 176.870 0.155 0.000 1.076 48 L CA 2.283 57.233 54.840 0.183 0.000 0.749 48 L CB -0.891 41.181 42.059 0.022 0.000 0.893 48 L HN 0.393 nan 8.230 nan 0.000 0.432 49 A N -1.284 121.596 122.820 0.100 0.000 1.972 49 A HA -0.226 4.082 4.320 -0.020 0.000 0.219 49 A C 2.397 180.028 177.584 0.079 0.000 1.169 49 A CA 1.771 53.857 52.037 0.082 0.000 0.635 49 A CB -0.455 18.579 19.000 0.056 0.000 0.810 49 A HN 0.457 nan 8.150 nan 0.000 0.446 50 K N -0.424 120.015 120.400 0.065 0.000 1.985 50 K HA -0.091 4.217 4.320 -0.020 0.000 0.210 50 K C 1.961 178.571 176.600 0.017 0.000 1.047 50 K CA 1.595 57.899 56.287 0.028 0.000 0.932 50 K CB -0.393 32.112 32.500 0.009 0.000 0.716 50 K HN 0.294 nan 8.250 nan 0.000 0.439 51 V N 2.095 122.032 119.914 0.037 0.000 2.231 51 V HA -0.298 3.810 4.120 -0.020 0.000 0.248 51 V C 2.317 178.517 176.094 0.177 0.000 1.054 51 V CA 1.856 64.164 62.300 0.013 0.000 1.015 51 V CB -0.576 31.244 31.823 -0.005 0.000 0.638 51 V HN 0.311 nan 8.190 nan 0.000 0.444 52 L N -0.747 120.664 121.223 0.313 0.000 2.127 52 L HA -0.195 4.133 4.340 -0.020 0.000 0.211 52 L C 2.759 179.777 176.870 0.247 0.000 1.089 52 L CA 1.640 56.703 54.840 0.370 0.000 0.757 52 L CB -0.625 41.591 42.059 0.262 0.000 0.899 52 L HN 0.245 nan 8.230 nan 0.000 0.434 53 R N -0.059 120.523 120.500 0.136 0.000 2.092 53 R HA -0.159 4.168 4.340 -0.020 0.000 0.231 53 R C 2.259 178.588 176.300 0.049 0.000 1.119 53 R CA 1.033 57.182 56.100 0.082 0.000 0.970 53 R CB -0.191 30.136 30.300 0.045 0.000 0.864 53 R HN 0.183 nan 8.270 nan 0.000 0.440 54 L N 0.172 121.385 121.223 -0.016 0.000 2.046 54 L HA -0.133 4.195 4.340 -0.020 0.000 0.208 54 L C 1.549 178.337 176.870 -0.136 0.000 1.077 54 L CA 1.777 56.532 54.840 -0.142 0.000 0.747 54 L CB -0.553 41.319 42.059 -0.310 0.000 0.896 54 L HN 0.022 nan 8.230 nan 0.000 0.432 55 F N 0.191 120.167 119.950 0.044 0.000 2.074 55 F HA -0.095 4.420 4.527 -0.020 0.000 0.293 55 F C 2.658 178.497 175.800 0.065 0.000 1.116 55 F CA 1.697 59.739 58.000 0.068 0.000 1.212 55 F CB -0.822 38.248 39.000 0.117 0.000 0.998 55 F HN 0.149 nan 8.300 nan 0.000 0.471 56 E N 0.355 120.721 120.200 0.276 0.000 2.130 56 E HA -0.311 4.027 4.350 -0.020 0.000 0.196 56 E C 2.082 178.747 176.600 0.109 0.000 0.998 56 E CA 1.584 58.082 56.400 0.164 0.000 0.806 56 E CB -0.199 29.576 29.700 0.126 0.000 0.738 56 E HN 0.585 nan 8.360 nan 0.000 0.459 57 E N -0.018 120.231 120.200 0.082 0.000 2.347 57 E HA -0.134 4.204 4.350 -0.020 0.000 0.196 57 E C 0.669 177.295 176.600 0.043 0.000 1.008 57 E CA 0.761 57.189 56.400 0.046 0.000 0.852 57 E CB -0.018 29.692 29.700 0.018 0.000 0.783 57 E HN 0.152 nan 8.360 nan 0.000 0.505 58 N N 1.095 119.834 118.700 0.064 0.000 2.295 58 N HA 0.022 4.750 4.740 -0.020 0.000 0.221 58 N C -0.935 174.626 175.510 0.086 0.000 1.129 58 N CA 0.226 53.312 53.050 0.060 0.000 0.836 58 N CB 0.658 39.176 38.487 0.051 0.000 1.040 58 N HN 0.078 nan 8.380 nan 0.000 0.494 59 D N 0.076 120.529 120.400 0.088 0.000 2.870 59 D HA -0.188 4.439 4.640 -0.020 0.000 0.228 59 D C -0.587 175.787 176.300 0.124 0.000 1.147 59 D CA 0.812 54.865 54.000 0.088 0.000 0.757 59 D CB -1.258 39.582 40.800 0.066 0.000 1.091 59 D HN 0.420 nan 8.370 nan 0.000 0.429 60 I N 0.861 121.532 120.570 0.168 0.000 2.328 60 I HA 0.101 4.259 4.170 -0.020 0.000 0.287 60 I C 0.810 177.051 176.117 0.206 0.000 1.012 60 I CA -0.685 60.751 61.300 0.225 0.000 1.195 60 I CB 1.042 39.228 38.000 0.310 0.000 1.350 60 I HN -0.193 nan 8.210 nan 0.000 0.464 61 N N 6.344 125.173 118.700 0.216 0.000 2.365 61 N HA 0.004 4.732 4.740 -0.020 0.000 0.265 61 N C 0.789 176.263 175.510 -0.060 0.000 1.288 61 N CA 0.358 53.430 53.050 0.037 0.000 0.869 61 N CB 0.987 39.423 38.487 -0.085 0.000 1.071 61 N HN 0.568 nan 8.380 nan 0.000 0.480 62 L N 2.432 123.631 121.223 -0.039 0.000 2.749 62 L HA -0.072 4.256 4.340 -0.020 0.000 0.245 62 L C 1.440 178.241 176.870 -0.115 0.000 1.156 62 L CA 0.450 55.267 54.840 -0.038 0.000 0.890 62 L CB -0.588 41.482 42.059 0.017 0.000 1.036 62 L HN 0.512 nan 8.230 nan 0.000 0.441 63 T N -3.038 111.348 114.554 -0.280 0.000 3.035 63 T HA -0.035 4.302 4.350 -0.020 0.000 0.259 63 T C 1.451 176.018 174.700 -0.221 0.000 1.078 63 T CA 0.591 62.507 62.100 -0.306 0.000 1.132 63 T CB -0.105 68.499 68.868 -0.441 0.000 0.900 63 T HN 0.387 nan 8.240 nan 0.000 0.480 64 H N 0.660 119.766 119.070 0.060 0.000 2.533 64 H HA 0.290 4.834 4.556 -0.020 0.000 0.271 64 H C 0.034 175.407 175.328 0.075 0.000 1.000 64 H CA -0.025 56.112 56.048 0.148 0.000 1.149 64 H CB 0.142 29.959 29.762 0.091 0.000 1.375 64 H HN 0.288 nan 8.280 nan 0.000 0.582 65 I N 1.545 122.140 120.570 0.042 0.000 2.410 65 I HA 0.242 4.400 4.170 -0.020 0.000 0.286 65 I C 0.191 176.317 176.117 0.015 0.000 1.009 65 I CA -0.634 60.621 61.300 -0.074 0.000 1.111 65 I CB 2.225 40.098 38.000 -0.212 0.000 1.262 65 I HN 0.103 nan 8.210 nan 0.000 0.443 66 E N 4.175 124.399 120.200 0.040 0.000 2.222 66 E HA 0.529 4.867 4.350 -0.020 0.000 0.267 66 E C -1.419 175.077 176.600 -0.173 0.000 0.884 66 E CA -0.330 56.072 56.400 0.004 0.000 0.764 66 E CB 2.146 31.932 29.700 0.143 0.000 1.169 66 E HN 0.513 nan 8.360 nan 0.000 0.413 67 S N 3.666 119.170 115.700 -0.328 0.000 2.502 67 S HA 0.630 5.088 4.470 -0.020 0.000 0.304 67 S C -0.987 173.442 174.600 -0.284 0.000 1.097 67 S CA -0.750 57.074 58.200 -0.627 0.000 1.045 67 S CB 0.729 63.373 63.200 -0.928 0.000 1.019 67 S HN 0.460 nan 8.310 nan 0.000 0.481 68 R N 2.684 123.100 120.500 -0.141 0.000 2.836 68 R HA 0.594 4.922 4.340 -0.020 0.000 0.269 68 R C -2.987 173.393 176.300 0.134 0.000 1.010 68 R CA -2.317 53.794 56.100 0.019 0.000 0.930 68 R CB 1.243 31.598 30.300 0.092 0.000 1.218 68 R HN 0.464 nan 8.270 nan 0.000 0.473 69 P HA 0.024 nan 4.420 nan 0.000 0.271 69 P C -0.098 177.248 177.300 0.077 0.000 1.216 69 P CA -0.088 63.097 63.100 0.143 0.000 0.771 69 P CB 0.731 32.479 31.700 0.080 0.000 0.864 70 S N 2.938 118.658 115.700 0.034 0.000 2.549 70 S HA 0.034 4.492 4.470 -0.020 0.000 0.286 70 S C 1.284 175.884 174.600 0.000 0.000 1.314 70 S CA -0.169 58.038 58.200 0.012 0.000 1.062 70 S CB 0.050 63.238 63.200 -0.019 0.000 0.865 70 S HN 0.278 nan 8.310 nan 0.000 0.498 71 R N 2.687 123.192 120.500 0.008 0.000 2.240 71 R HA 0.184 4.512 4.340 -0.020 0.000 0.203 71 R C 1.765 178.055 176.300 -0.016 0.000 1.011 71 R CA 0.686 56.783 56.100 -0.005 0.000 1.007 71 R CB -0.173 30.129 30.300 0.003 0.000 0.911 71 R HN 0.682 nan 8.270 nan 0.000 0.468 72 L N -0.326 120.888 121.223 -0.014 0.000 2.189 72 L HA 0.190 4.518 4.340 -0.020 0.000 0.199 72 L C -0.449 176.408 176.870 -0.021 0.000 1.074 72 L CA 1.101 55.932 54.840 -0.016 0.000 0.783 72 L CB 0.334 42.387 42.059 -0.010 0.000 0.955 72 L HN 0.002 nan 8.230 nan 0.000 0.460 73 N N 0.624 119.308 118.700 -0.027 0.000 2.443 73 N HA 0.131 4.858 4.740 -0.020 0.000 0.269 73 N C 0.189 175.663 175.510 -0.060 0.000 0.985 73 N CA -0.165 52.863 53.050 -0.038 0.000 0.921 73 N CB 1.566 40.033 38.487 -0.033 0.000 1.195 73 N HN 0.264 nan 8.380 nan 0.000 0.492 74 K N 0.795 121.159 120.400 -0.058 0.000 2.442 74 K HA -0.146 4.162 4.320 -0.020 0.000 0.199 74 K C 0.156 176.688 176.600 -0.114 0.000 1.044 74 K CA 1.373 57.616 56.287 -0.073 0.000 0.941 74 K CB 0.068 32.536 32.500 -0.054 0.000 0.759 74 K HN 0.445 nan 8.250 nan 0.000 0.472 75 D N 0.025 120.354 120.400 -0.119 0.000 2.424 75 D HA 0.092 4.720 4.640 -0.020 0.000 0.220 75 D C -0.426 175.734 176.300 -0.234 0.000 1.150 75 D CA -0.231 53.673 54.000 -0.159 0.000 0.831 75 D CB 0.337 41.081 40.800 -0.094 0.000 0.981 75 D HN 0.296 nan 8.370 nan 0.000 0.500 76 E N -0.532 119.520 120.200 -0.246 0.000 2.320 76 E HA 0.434 4.772 4.350 -0.020 0.000 0.264 76 E C -1.449 174.973 176.600 -0.297 0.000 0.923 76 E CA -0.851 55.413 56.400 -0.227 0.000 0.796 76 E CB 1.850 31.512 29.700 -0.064 0.000 1.262 76 E HN -0.029 nan 8.360 nan 0.000 0.428 77 Y N 0.563 120.919 120.300 0.093 0.000 2.393 77 Y HA 0.269 4.806 4.550 -0.020 0.000 0.341 77 Y C -0.199 175.745 175.900 0.072 0.000 0.988 77 Y CA -0.872 57.270 58.100 0.069 0.000 1.078 77 Y CB 1.743 40.280 38.460 0.129 0.000 1.203 77 Y HN 0.426 nan 8.280 nan 0.000 0.453 78 E N 2.775 123.046 120.200 0.118 0.000 2.175 78 E HA 0.490 4.828 4.350 -0.020 0.000 0.278 78 E C -1.777 174.684 176.600 -0.232 0.000 0.969 78 E CA -0.470 55.895 56.400 -0.059 0.000 0.796 78 E CB 0.745 30.380 29.700 -0.109 0.000 1.104 78 E HN 0.433 nan 8.360 nan 0.000 0.395 79 F N 3.753 123.335 119.950 -0.613 0.000 2.443 79 F HA 0.454 4.969 4.527 -0.020 0.000 0.335 79 F C -0.640 174.722 175.800 -0.730 0.000 1.104 79 F CA -0.505 57.114 58.000 -0.635 0.000 1.013 79 F CB 0.971 39.266 39.000 -1.174 0.000 1.136 79 F HN 0.391 nan 8.300 nan 0.000 0.470 80 F N 0.764 120.577 119.950 -0.229 0.000 2.493 80 F HA 0.497 5.011 4.527 -0.021 0.000 0.329 80 F C 0.060 175.602 175.800 -0.430 0.000 1.126 80 F CA -0.996 56.806 58.000 -0.329 0.000 0.937 80 F CB 2.081 40.888 39.000 -0.323 0.000 1.146 80 F HN 0.336 nan 8.300 nan 0.000 0.442 81 T N 0.035 114.410 114.554 -0.298 0.000 2.815 81 T HA 0.472 4.810 4.350 -0.020 0.000 0.289 81 T C -1.184 173.341 174.700 -0.292 0.000 1.000 81 T CA -0.637 61.313 62.100 -0.251 0.000 0.958 81 T CB 0.227 69.062 68.868 -0.053 0.000 0.944 81 T HN 0.354 nan 8.240 nan 0.000 0.442 82 Y N 4.764 125.147 120.300 0.138 0.000 2.802 82 Y HA 0.540 5.078 4.550 -0.021 0.000 0.330 82 Y C 0.195 176.120 175.900 0.042 0.000 1.193 82 Y CA -1.062 57.120 58.100 0.137 0.000 1.427 82 Y CB -0.221 38.324 38.460 0.141 0.000 1.357 82 Y HN 0.516 nan 8.280 nan 0.000 0.501 83 L N 1.669 122.953 121.223 0.102 0.000 2.260 83 L HA 0.763 5.091 4.340 -0.020 0.000 0.265 83 L C -0.696 176.167 176.870 -0.012 0.000 1.015 83 L CA -1.282 53.553 54.840 -0.009 0.000 0.826 83 L CB 1.941 44.023 42.059 0.039 0.000 1.373 83 L HN 0.329 nan 8.230 nan 0.000 0.450 84 D N -2.283 118.090 120.400 -0.045 0.000 2.664 84 D HA 0.279 4.907 4.640 -0.020 0.000 0.292 84 D C 0.007 176.298 176.300 -0.015 0.000 1.214 84 D CA -0.812 53.164 54.000 -0.040 0.000 0.932 84 D CB 0.989 41.745 40.800 -0.074 0.000 1.420 84 D HN 0.161 nan 8.370 nan 0.000 0.471 85 K N -0.519 119.875 120.400 -0.010 0.000 2.242 85 K HA -0.125 4.183 4.320 -0.020 0.000 0.206 85 K C 1.820 178.422 176.600 0.004 0.000 1.045 85 K CA 1.291 57.580 56.287 0.004 0.000 0.930 85 K CB -0.222 32.279 32.500 0.002 0.000 0.726 85 K HN 0.309 nan 8.250 nan 0.000 0.462 86 R N -0.591 119.903 120.500 -0.010 0.000 2.127 86 R HA -0.065 4.263 4.340 -0.020 0.000 0.238 86 R C 1.201 177.507 176.300 0.010 0.000 1.134 86 R CA 1.784 57.881 56.100 -0.006 0.000 0.975 86 R CB -0.144 30.142 30.300 -0.022 0.000 0.865 86 R HN 0.227 nan 8.270 nan 0.000 0.447 87 T N -0.274 114.290 114.554 0.017 0.000 3.188 87 T HA 0.157 4.495 4.350 -0.020 0.000 0.250 87 T C 1.083 175.814 174.700 0.051 0.000 1.077 87 T CA -0.170 61.957 62.100 0.045 0.000 0.967 87 T CB 0.290 69.199 68.868 0.068 0.000 1.006 87 T HN 0.079 nan 8.240 nan 0.000 0.552 88 K N 1.594 122.016 120.400 0.037 0.000 2.057 88 K HA -0.052 4.256 4.320 -0.020 0.000 0.207 88 K C -0.700 175.919 176.600 0.030 0.000 1.049 88 K CA 1.328 57.637 56.287 0.036 0.000 0.931 88 K CB -1.169 31.348 32.500 0.029 0.000 0.714 88 K HN 0.312 nan 8.250 nan 0.000 0.440 89 P HA -0.118 nan 4.420 nan 0.000 0.221 89 P C 1.355 178.666 177.300 0.017 0.000 1.145 89 P CA 1.045 64.157 63.100 0.019 0.000 0.795 89 P CB 0.013 31.724 31.700 0.018 0.000 0.775 90 V N -5.487 114.443 119.914 0.026 0.000 3.523 90 V HA 0.098 4.206 4.120 -0.020 0.000 0.255 90 V C 2.056 178.157 176.094 0.012 0.000 1.226 90 V CA 0.277 62.588 62.300 0.019 0.000 1.092 90 V CB -1.278 30.565 31.823 0.034 0.000 0.817 90 V HN -0.045 nan 8.190 nan 0.000 0.458 91 L N 1.743 122.985 121.223 0.032 0.000 2.051 91 L HA -0.117 4.211 4.340 -0.020 0.000 0.214 91 L C 2.817 179.682 176.870 -0.008 0.000 1.076 91 L CA 2.239 57.099 54.840 0.033 0.000 0.758 91 L CB -1.191 40.903 42.059 0.059 0.000 0.890 91 L HN 0.531 nan 8.230 nan 0.000 0.433 92 G N -0.799 107.997 108.800 -0.006 0.000 2.514 92 G HA2 -0.399 3.549 3.960 -0.020 0.000 0.217 92 G HA3 -0.399 3.549 3.960 -0.020 0.000 0.217 92 G C 1.780 176.651 174.900 -0.047 0.000 1.198 92 G CA 1.257 46.345 45.100 -0.020 0.000 0.780 92 G HN 0.444 nan 8.290 nan 0.000 0.565 93 S N 0.335 116.006 115.700 -0.049 0.000 2.370 93 S HA -0.088 4.370 4.470 -0.020 0.000 0.226 93 S C 2.447 176.979 174.600 -0.114 0.000 1.033 93 S CA 1.314 59.472 58.200 -0.070 0.000 1.011 93 S CB -0.325 62.841 63.200 -0.057 0.000 0.852 93 S HN 0.365 nan 8.310 nan 0.000 0.457 94 I N 1.154 121.644 120.570 -0.133 0.000 2.163 94 I HA -0.191 3.967 4.170 -0.020 0.000 0.243 94 I C 2.305 178.263 176.117 -0.266 0.000 1.085 94 I CA 1.575 62.734 61.300 -0.234 0.000 1.347 94 I CB -0.575 37.275 38.000 -0.250 0.000 1.044 94 I HN 0.376 nan 8.210 nan 0.000 0.408 95 I N 0.665 121.124 120.570 -0.186 0.000 2.226 95 I HA -0.295 3.863 4.170 -0.020 0.000 0.245 95 I C 2.652 178.660 176.117 -0.180 0.000 1.100 95 I CA 1.353 62.539 61.300 -0.191 0.000 1.374 95 I CB -0.436 37.501 38.000 -0.105 0.000 1.057 95 I HN 0.171 nan 8.210 nan 0.000 0.413 96 K N 0.913 121.232 120.400 -0.134 0.000 2.032 96 K HA -0.183 4.125 4.320 -0.020 0.000 0.209 96 K C 2.334 178.852 176.600 -0.137 0.000 1.048 96 K CA 1.954 58.173 56.287 -0.113 0.000 0.927 96 K CB -0.026 32.424 32.500 -0.084 0.000 0.712 96 K HN 0.152 nan 8.250 nan 0.000 0.441 97 S N 1.151 116.754 115.700 -0.161 0.000 2.359 97 S HA -0.156 4.302 4.470 -0.020 0.000 0.224 97 S C 1.871 176.345 174.600 -0.211 0.000 1.035 97 S CA 1.384 59.480 58.200 -0.173 0.000 1.018 97 S CB -0.311 62.772 63.200 -0.194 0.000 0.876 97 S HN 0.236 nan 8.310 nan 0.000 0.448 98 L N 0.590 121.637 121.223 -0.295 0.000 2.012 98 L HA -0.152 4.176 4.340 -0.020 0.000 0.210 98 L C 2.806 179.524 176.870 -0.254 0.000 1.073 98 L CA 1.420 56.043 54.840 -0.363 0.000 0.748 98 L CB -0.400 41.309 42.059 -0.585 0.000 0.891 98 L HN 0.212 nan 8.230 nan 0.000 0.431 99 R N -0.218 120.157 120.500 -0.209 0.000 2.061 99 R HA -0.111 4.217 4.340 -0.020 0.000 0.230 99 R C 2.201 178.438 176.300 -0.106 0.000 1.140 99 R CA 1.831 57.844 56.100 -0.144 0.000 0.940 99 R CB -0.188 30.041 30.300 -0.119 0.000 0.839 99 R HN 0.419 nan 8.270 nan 0.000 0.429 100 N N 0.122 118.763 118.700 -0.099 0.000 2.220 100 N HA -0.080 4.648 4.740 -0.020 0.000 0.182 100 N C 1.043 176.510 175.510 -0.073 0.000 1.023 100 N CA 1.176 54.181 53.050 -0.075 0.000 0.856 100 N CB -0.195 38.253 38.487 -0.065 0.000 0.997 100 N HN 0.187 nan 8.380 nan 0.000 0.429 101 D N 0.764 121.111 120.400 -0.088 0.000 2.146 101 D HA 0.081 4.708 4.640 -0.020 0.000 0.209 101 D C 2.181 178.434 176.300 -0.079 0.000 0.973 101 D CA 0.404 54.357 54.000 -0.079 0.000 0.860 101 D CB -0.316 40.433 40.800 -0.085 0.000 1.015 101 D HN 0.112 nan 8.370 nan 0.000 0.465 102 I N 0.252 120.757 120.570 -0.108 0.000 2.233 102 I HA 0.031 4.189 4.170 -0.020 0.000 0.243 102 I C 0.911 176.982 176.117 -0.075 0.000 1.093 102 I CA 1.211 62.453 61.300 -0.097 0.000 1.380 102 I CB -0.029 37.882 38.000 -0.147 0.000 1.067 102 I HN 0.186 nan 8.210 nan 0.000 0.413 103 G N 0.959 109.702 108.800 -0.095 0.000 3.026 103 G HA2 0.221 4.169 3.960 -0.020 0.000 0.252 103 G HA3 0.221 4.169 3.960 -0.020 0.000 0.252 103 G C -0.391 174.473 174.900 -0.060 0.000 1.070 103 G CA -0.299 44.761 45.100 -0.067 0.000 1.183 103 G HN 0.669 nan 8.290 nan 0.000 0.571 104 A N 0.323 123.087 122.820 -0.095 0.000 2.572 104 A HA 0.940 5.248 4.320 -0.020 0.000 0.295 104 A C -0.012 177.516 177.584 -0.094 0.000 1.072 104 A CA -0.078 51.919 52.037 -0.066 0.000 0.691 104 A CB 1.440 20.399 19.000 -0.068 0.000 1.291 104 A HN 1.107 nan 8.150 nan 0.000 0.404 105 T N 1.623 116.143 114.554 -0.055 0.000 2.728 105 T HA 0.514 4.851 4.350 -0.020 0.000 0.296 105 T C -0.287 174.307 174.700 -0.176 0.000 0.940 105 T CA -0.089 61.942 62.100 -0.116 0.000 1.013 105 T CB 0.364 69.181 68.868 -0.086 0.000 0.912 105 T HN 0.557 nan 8.240 nan 0.000 0.484 106 V N 4.817 124.589 119.914 -0.236 0.000 2.513 106 V HA 0.431 4.539 4.120 -0.020 0.000 0.299 106 V C -0.399 175.542 176.094 -0.255 0.000 1.035 106 V CA -1.006 61.182 62.300 -0.186 0.000 0.889 106 V CB 1.584 33.309 31.823 -0.163 0.000 0.988 106 V HN 0.803 nan 8.190 nan 0.000 0.440 107 H N 2.594 121.755 119.070 0.151 0.000 2.489 107 H HA 0.476 5.020 4.556 -0.020 0.000 0.343 107 H C -0.626 174.799 175.328 0.162 0.000 1.086 107 H CA -0.504 55.656 56.048 0.187 0.000 1.198 107 H CB 2.290 32.230 29.762 0.295 0.000 1.490 107 H HN 0.692 nan 8.280 nan 0.000 0.504 108 E N 3.967 124.325 120.200 0.264 0.000 2.134 108 E HA 0.308 4.646 4.350 -0.020 0.000 0.278 108 E C -0.725 176.005 176.600 0.217 0.000 0.959 108 E CA -0.612 55.909 56.400 0.203 0.000 0.783 108 E CB 0.935 30.724 29.700 0.149 0.000 1.095 108 E HN 0.449 nan 8.360 nan 0.000 0.399 109 L N 2.843 124.192 121.223 0.210 0.000 2.309 109 L HA 0.426 4.754 4.340 -0.020 0.000 0.282 109 L C 0.024 177.082 176.870 0.314 0.000 1.036 109 L CA -0.541 54.443 54.840 0.239 0.000 0.806 109 L CB 1.767 43.892 42.059 0.110 0.000 1.220 109 L HN 0.390 nan 8.230 nan 0.000 0.429 110 S N 1.110 116.995 115.700 0.308 0.000 2.575 110 S HA 0.340 4.797 4.470 -0.020 0.000 0.278 110 S C 0.355 175.086 174.600 0.218 0.000 1.139 110 S CA -0.712 57.626 58.200 0.230 0.000 0.954 110 S CB 1.821 65.108 63.200 0.146 0.000 1.054 110 S HN 0.694 nan 8.310 nan 0.000 0.483 111 R N 2.713 123.265 120.500 0.087 0.000 2.152 111 R HA 0.023 4.351 4.340 -0.020 0.000 0.232 111 R C 0.513 176.809 176.300 -0.008 0.000 1.117 111 R CA 2.123 58.203 56.100 -0.034 0.000 0.981 111 R CB -0.358 29.774 30.300 -0.280 0.000 0.870 111 R HN 0.627 nan 8.270 nan 0.000 0.451 112 D N 0.589 121.002 120.400 0.022 0.000 2.355 112 D HA -0.007 4.621 4.640 -0.020 0.000 0.218 112 D C -0.445 175.888 176.300 0.056 0.000 1.004 112 D CA 0.470 54.486 54.000 0.028 0.000 0.880 112 D CB -0.015 40.801 40.800 0.027 0.000 0.911 112 D HN 0.209 nan 8.370 nan 0.000 0.528 113 K N 1.373 121.825 120.400 0.087 0.000 4.838 113 K HA -0.247 4.061 4.320 -0.020 0.000 0.300 113 K C -0.491 176.155 176.600 0.077 0.000 0.861 113 K CA 0.503 56.849 56.287 0.098 0.000 0.929 113 K CB -1.661 30.900 32.500 0.101 0.000 1.772 113 K HN 0.390 nan 8.250 nan 0.000 0.422 114 E N 1.427 121.672 120.200 0.075 0.000 2.254 114 E HA 0.345 4.683 4.350 -0.020 0.000 0.258 114 E C -0.533 176.103 176.600 0.059 0.000 1.033 114 E CA -1.356 55.080 56.400 0.060 0.000 0.893 114 E CB 0.920 30.652 29.700 0.054 0.000 1.204 114 E HN 0.097 nan 8.360 nan 0.000 0.425 115 K N 1.663 122.092 120.400 0.048 0.000 2.491 115 K HA -0.062 4.246 4.320 -0.020 0.000 0.279 115 K C -0.501 176.128 176.600 0.049 0.000 1.026 115 K CA 0.416 56.729 56.287 0.044 0.000 1.070 115 K CB -0.077 32.444 32.500 0.035 0.000 0.887 115 K HN 0.504 nan 8.250 nan 0.000 0.481 116 N N 0.117 118.847 118.700 0.051 0.000 2.901 116 N HA -0.151 4.577 4.740 -0.020 0.000 0.248 116 N C -0.520 175.038 175.510 0.080 0.000 1.044 116 N CA 1.681 54.765 53.050 0.057 0.000 0.847 116 N CB -1.509 37.006 38.487 0.047 0.000 1.127 116 N HN 0.810 nan 8.380 nan 0.000 0.562 117 T N -3.297 111.310 114.554 0.089 0.000 2.887 117 T HA 0.717 5.054 4.350 -0.020 0.000 0.288 117 T C -0.004 174.773 174.700 0.128 0.000 1.021 117 T CA -0.704 61.468 62.100 0.120 0.000 1.000 117 T CB 2.663 71.604 68.868 0.121 0.000 1.034 117 T HN -0.091 nan 8.240 nan 0.000 0.467 118 V N 3.979 123.993 119.914 0.166 0.000 2.509 118 V HA 0.398 4.506 4.120 -0.020 0.000 0.284 118 V C -2.164 174.064 176.094 0.224 0.000 1.047 118 V CA -2.143 60.259 62.300 0.171 0.000 0.952 118 V CB 1.113 33.063 31.823 0.211 0.000 0.988 118 V HN 0.821 nan 8.190 nan 0.000 0.469 119 P HA -0.073 nan 4.420 nan 0.000 0.261 119 P C -0.454 177.071 177.300 0.375 0.000 1.183 119 P CA 0.022 63.277 63.100 0.258 0.000 0.761 119 P CB 0.206 32.033 31.700 0.213 0.000 0.785 120 W N 6.798 128.191 121.300 0.155 0.000 2.209 120 W HA 0.275 4.923 4.660 -0.020 0.000 0.344 120 W C -0.533 176.140 176.519 0.258 0.000 1.285 120 W CA 0.704 58.126 57.345 0.128 0.000 1.267 120 W CB 0.024 29.526 29.460 0.070 0.000 1.167 120 W HN 0.359 nan 8.180 nan 0.000 0.574 121 F N 4.521 124.038 119.950 -0.721 0.000 2.665 121 F HA 0.586 5.101 4.527 -0.020 0.000 0.308 121 F C -2.716 172.371 175.800 -1.187 0.000 1.112 121 F CA -3.337 54.251 58.000 -0.687 0.000 0.972 121 F CB 0.395 39.291 39.000 -0.172 0.000 1.295 121 F HN 0.089 nan 8.300 nan 0.000 0.440 122 P HA 0.247 nan 4.420 nan 0.000 0.271 122 P C -0.391 176.996 177.300 0.145 0.000 1.216 122 P CA -0.200 62.697 63.100 -0.337 0.000 0.776 122 P CB 1.545 33.189 31.700 -0.093 0.000 0.881 123 R N 0.431 121.003 120.500 0.120 0.000 2.254 123 R HA 0.110 4.438 4.340 -0.020 0.000 0.193 123 R C 0.829 177.407 176.300 0.463 0.000 0.929 123 R CA 0.730 57.025 56.100 0.325 0.000 1.038 123 R CB 0.213 30.655 30.300 0.237 0.000 1.009 123 R HN 0.618 nan 8.270 nan 0.000 0.512 124 T N -2.844 111.907 114.554 0.327 0.000 2.908 124 T HA 0.305 4.643 4.350 -0.020 0.000 0.290 124 T C 1.004 175.709 174.700 0.008 0.000 1.034 124 T CA -0.772 61.474 62.100 0.242 0.000 1.010 124 T CB 2.072 70.984 68.868 0.072 0.000 1.068 124 T HN -0.046 nan 8.240 nan 0.000 0.481 125 I N 0.843 121.394 120.570 -0.033 0.000 2.361 125 I HA -0.192 3.966 4.170 -0.020 0.000 0.251 125 I C 2.334 178.100 176.117 -0.584 0.000 1.133 125 I CA 1.531 62.532 61.300 -0.497 0.000 1.413 125 I CB -0.017 37.799 38.000 -0.305 0.000 1.073 125 I HN 0.709 nan 8.210 nan 0.000 0.424 126 Q N 0.498 120.086 119.800 -0.354 0.000 2.170 126 Q HA -0.198 4.130 4.340 -0.020 0.000 0.203 126 Q C 1.840 177.776 176.000 -0.107 0.000 0.976 126 Q CA 1.293 56.976 55.803 -0.200 0.000 0.858 126 Q CB -0.217 28.472 28.738 -0.082 0.000 0.907 126 Q HN 0.489 nan 8.270 nan 0.000 0.433 127 E N -0.008 120.153 120.200 -0.064 0.000 2.515 127 E HA -0.109 4.229 4.350 -0.020 0.000 0.201 127 E C 1.089 177.756 176.600 0.112 0.000 1.071 127 E CA 0.315 56.769 56.400 0.090 0.000 0.880 127 E CB -0.020 29.804 29.700 0.207 0.000 0.828 127 E HN 0.423 nan 8.360 nan 0.000 0.540 128 L N 0.621 121.812 121.223 -0.053 0.000 2.552 128 L HA -0.102 4.226 4.340 -0.020 0.000 0.227 128 L C 1.524 178.480 176.870 0.145 0.000 1.146 128 L CA 0.281 55.141 54.840 0.034 0.000 0.858 128 L CB 0.037 42.021 42.059 -0.124 0.000 0.969 128 L HN -0.054 nan 8.230 nan 0.000 0.451 129 D N -0.218 120.234 120.400 0.087 0.000 2.149 129 D HA -0.103 4.525 4.640 -0.020 0.000 0.201 129 D C 2.193 178.506 176.300 0.023 0.000 0.972 129 D CA 0.458 54.503 54.000 0.074 0.000 0.835 129 D CB 0.051 40.863 40.800 0.020 0.000 0.966 129 D HN 0.093 nan 8.370 nan 0.000 0.476 130 R N -0.031 120.454 120.500 -0.024 0.000 2.168 130 R HA -0.171 4.156 4.340 -0.020 0.000 0.242 130 R C 1.156 177.139 176.300 -0.528 0.000 1.123 130 R CA 1.206 57.109 56.100 -0.329 0.000 0.928 130 R CB -0.627 29.444 30.300 -0.381 0.000 0.873 130 R HN 0.278 nan 8.270 nan 0.000 0.434 131 F N -0.973 119.023 119.950 0.077 0.000 2.772 131 F HA 0.343 4.858 4.527 -0.020 0.000 0.302 131 F C 1.374 177.224 175.800 0.083 0.000 1.136 131 F CA -0.133 57.900 58.000 0.055 0.000 1.322 131 F CB 0.312 39.340 39.000 0.046 0.000 0.967 131 F HN 0.027 nan 8.300 nan 0.000 0.513 132 A N 0.024 122.971 122.820 0.211 0.000 2.066 132 A HA -0.110 4.198 4.320 -0.020 0.000 0.218 132 A C 1.809 179.507 177.584 0.190 0.000 1.157 132 A CA 1.372 53.528 52.037 0.197 0.000 0.670 132 A CB -0.316 18.832 19.000 0.248 0.000 0.804 132 A HN 0.288 nan 8.150 nan 0.000 0.453 133 N N 0.220 119.039 118.700 0.198 0.000 2.322 133 N HA 0.033 4.760 4.740 -0.020 0.000 0.194 133 N C -0.024 175.616 175.510 0.216 0.000 1.126 133 N CA 0.187 53.394 53.050 0.262 0.000 0.845 133 N CB 0.224 38.850 38.487 0.232 0.000 0.976 133 N HN 0.366 nan 8.380 nan 0.000 0.475 134 Q N 1.216 121.127 119.800 0.185 0.000 2.664 134 Q HA 0.137 4.465 4.340 -0.020 0.000 0.223 134 Q C -0.259 175.814 176.000 0.122 0.000 1.298 134 Q CA 0.102 55.999 55.803 0.156 0.000 0.965 134 Q CB 0.296 29.151 28.738 0.196 0.000 1.510 134 Q HN 0.153 nan 8.270 nan 0.000 0.567 135 I N 1.891 122.543 120.570 0.136 0.000 2.577 135 I HA 0.141 4.299 4.170 -0.020 0.000 0.300 135 I C 0.926 177.084 176.117 0.069 0.000 0.990 135 I CA -0.853 60.512 61.300 0.108 0.000 1.283 135 I CB 0.596 38.688 38.000 0.152 0.000 1.411 135 I HN 0.346 nan 8.210 nan 0.000 0.515 144 A N 1.346 123.561 122.820 -1.009 0.000 2.067 144 A HA -0.141 4.166 4.320 -0.020 0.000 0.219 144 A C 1.464 178.699 177.584 -0.582 0.000 1.158 144 A CA 2.257 53.387 52.037 -1.513 0.000 0.661 144 A CB -0.421 18.091 19.000 -0.813 0.000 0.801 144 A HN 0.362 nan 8.150 nan 0.000 0.452 145 D N -2.553 117.693 120.400 -0.257 0.000 2.349 145 D HA 0.001 4.629 4.640 -0.020 0.000 0.214 145 D C 0.634 176.991 176.300 0.095 0.000 1.063 145 D CA -0.195 53.775 54.000 -0.051 0.000 0.847 145 D CB -0.369 40.423 40.800 -0.013 0.000 0.933 145 D HN 0.588 nan 8.370 nan 0.000 0.513 146 H N 0.482 119.545 119.070 -0.012 0.000 2.458 146 H HA 0.329 4.872 4.556 -0.021 0.000 0.330 146 H C -2.495 172.911 175.328 0.131 0.000 1.111 146 H CA -2.319 53.793 56.048 0.107 0.000 1.245 146 H CB 1.427 31.236 29.762 0.079 0.000 1.456 146 H HN -0.133 nan 8.280 nan 0.000 0.488 147 P HA 0.029 nan 4.420 nan 0.000 0.268 147 P C 0.724 177.480 177.300 -0.906 0.000 1.208 147 P CA 1.332 64.178 63.100 -0.424 0.000 0.777 147 P CB 0.392 32.010 31.700 -0.136 0.000 0.875 148 G N 0.855 109.058 108.800 -0.994 0.000 2.184 148 G HA2 -0.371 3.577 3.960 -0.020 0.000 0.264 148 G HA3 -0.371 3.577 3.960 -0.020 0.000 0.264 148 G C 0.672 175.478 174.900 -0.156 0.000 0.975 148 G CA 0.341 44.864 45.100 -0.960 0.000 0.642 148 G HN 0.517 nan 8.290 nan 0.000 0.536 149 F N 1.394 121.189 119.950 -0.258 0.000 2.075 149 F HA 0.134 4.648 4.527 -0.020 0.000 0.297 149 F C 2.064 177.849 175.800 -0.025 0.000 1.113 149 F CA 2.209 60.178 58.000 -0.052 0.000 1.218 149 F CB -0.267 38.714 39.000 -0.032 0.000 0.984 149 F HN 0.162 nan 8.300 nan 0.000 0.472 150 K N 0.106 120.275 120.400 -0.385 0.000 2.476 150 K HA 0.005 4.313 4.320 -0.020 0.000 0.196 150 K C -0.323 176.153 176.600 -0.206 0.000 1.025 150 K CA 0.062 56.083 56.287 -0.444 0.000 1.138 150 K CB -0.238 32.081 32.500 -0.302 0.000 0.860 150 K HN 0.097 nan 8.250 nan 0.000 0.515 151 D N 1.238 121.561 120.400 -0.128 0.000 2.396 151 D HA 0.072 4.700 4.640 -0.020 0.000 0.225 151 D C -1.643 174.686 176.300 0.047 0.000 1.121 151 D CA -2.503 51.492 54.000 -0.009 0.000 0.853 151 D CB 1.482 42.308 40.800 0.044 0.000 1.043 151 D HN -0.064 nan 8.370 nan 0.000 0.500 152 P HA -0.140 nan 4.420 nan 0.000 0.216 152 P C 1.598 178.932 177.300 0.058 0.000 1.153 152 P CA 0.472 63.583 63.100 0.018 0.000 0.848 152 P CB 0.505 32.203 31.700 -0.003 0.000 0.787 153 V N -0.854 119.113 119.914 0.090 0.000 2.343 153 V HA -0.249 3.859 4.120 -0.020 0.000 0.247 153 V C 2.663 178.858 176.094 0.169 0.000 1.051 153 V CA 1.827 64.191 62.300 0.108 0.000 1.036 153 V CB -1.556 30.337 31.823 0.117 0.000 0.654 153 V HN -0.012 nan 8.190 nan 0.000 0.451 154 Y N 0.957 121.315 120.300 0.097 0.000 2.184 154 Y HA -0.100 4.438 4.550 -0.021 0.000 0.290 154 Y C 2.725 178.685 175.900 0.100 0.000 1.129 154 Y CA 1.492 59.679 58.100 0.144 0.000 1.144 154 Y CB -0.239 38.357 38.460 0.227 0.000 0.995 154 Y HN 0.037 nan 8.280 nan 0.000 0.513 155 R N -0.245 120.308 120.500 0.088 0.000 2.127 155 R HA -0.168 4.160 4.340 -0.020 0.000 0.238 155 R C 2.360 178.626 176.300 -0.056 0.000 1.134 155 R CA 1.108 57.199 56.100 -0.015 0.000 0.975 155 R CB -0.508 29.811 30.300 0.031 0.000 0.865 155 R HN 0.443 nan 8.270 nan 0.000 0.447 156 A N 0.909 123.713 122.820 -0.027 0.000 1.897 156 A HA -0.160 4.148 4.320 -0.020 0.000 0.215 156 A C 2.093 179.630 177.584 -0.078 0.000 1.181 156 A CA 1.201 53.215 52.037 -0.039 0.000 0.620 156 A CB -0.308 18.680 19.000 -0.019 0.000 0.821 156 A HN 0.106 nan 8.150 nan 0.000 0.443 157 R N -0.004 120.449 120.500 -0.078 0.000 2.091 157 R HA -0.076 4.252 4.340 -0.020 0.000 0.238 157 R C 2.128 178.365 176.300 -0.105 0.000 1.136 157 R CA 1.636 57.676 56.100 -0.101 0.000 0.959 157 R CB -0.461 29.847 30.300 0.013 0.000 0.856 157 R HN 0.369 nan 8.270 nan 0.000 0.437 158 R N 0.646 121.045 120.500 -0.167 0.000 2.081 158 R HA -0.073 4.255 4.340 -0.020 0.000 0.235 158 R C 2.162 178.430 176.300 -0.055 0.000 1.131 158 R CA 1.440 57.458 56.100 -0.137 0.000 0.960 158 R CB -0.543 29.531 30.300 -0.377 0.000 0.856 158 R HN 0.307 nan 8.270 nan 0.000 0.436 159 K N 0.952 121.309 120.400 -0.071 0.000 2.103 159 K HA -0.197 4.111 4.320 -0.020 0.000 0.207 159 K C 2.102 178.676 176.600 -0.044 0.000 1.048 159 K CA 1.302 57.573 56.287 -0.027 0.000 0.930 159 K CB 0.021 32.516 32.500 -0.010 0.000 0.716 159 K HN 0.204 nan 8.250 nan 0.000 0.444 160 Q N -0.385 119.341 119.800 -0.123 0.000 2.061 160 Q HA -0.192 4.136 4.340 -0.020 0.000 0.204 160 Q C 1.819 177.684 176.000 -0.225 0.000 0.984 160 Q CA 1.711 57.382 55.803 -0.219 0.000 0.846 160 Q CB -0.086 28.421 28.738 -0.385 0.000 0.902 160 Q HN 0.227 nan 8.270 nan 0.000 0.421 161 F N 0.145 120.056 119.950 -0.064 0.000 2.186 161 F HA -0.053 4.462 4.527 -0.020 0.000 0.299 161 F C 2.398 178.137 175.800 -0.102 0.000 1.090 161 F CA 1.019 58.992 58.000 -0.045 0.000 1.307 161 F CB -0.754 38.270 39.000 0.041 0.000 1.019 161 F HN 0.181 nan 8.300 nan 0.000 0.489 162 A N -0.160 122.664 122.820 0.007 0.000 1.933 162 A HA -0.178 4.130 4.320 -0.020 0.000 0.218 162 A C 1.942 179.242 177.584 -0.475 0.000 1.175 162 A CA 2.019 53.871 52.037 -0.308 0.000 0.628 162 A CB -0.745 18.099 19.000 -0.259 0.000 0.814 162 A HN 0.252 nan 8.150 nan 0.000 0.444 163 D N -0.061 120.283 120.400 -0.092 0.000 2.178 163 D HA -0.060 4.567 4.640 -0.020 0.000 0.202 163 D C 1.819 178.159 176.300 0.066 0.000 0.974 163 D CA 0.814 54.873 54.000 0.097 0.000 0.841 163 D CB -0.287 40.570 40.800 0.095 0.000 0.953 163 D HN 0.520 nan 8.370 nan 0.000 0.478 164 I N 0.915 121.496 120.570 0.019 0.000 2.286 164 I HA -0.237 3.920 4.170 -0.020 0.000 0.248 164 I C 2.367 178.542 176.117 0.097 0.000 1.115 164 I CA 0.886 62.222 61.300 0.060 0.000 1.392 164 I CB -0.150 37.886 38.000 0.061 0.000 1.065 164 I HN -0.063 nan 8.210 nan 0.000 0.418 165 A N 0.300 123.130 122.820 0.016 0.000 1.872 165 A HA -0.200 4.108 4.320 -0.020 0.000 0.214 165 A C 2.132 179.792 177.584 0.128 0.000 1.187 165 A CA 1.236 53.286 52.037 0.023 0.000 0.614 165 A CB -0.896 18.042 19.000 -0.104 0.000 0.826 165 A HN 0.316 nan 8.150 nan 0.000 0.442 166 Y N 1.101 121.470 120.300 0.115 0.000 2.151 166 Y HA -0.187 4.351 4.550 -0.020 0.000 0.284 166 Y C 2.155 178.105 175.900 0.083 0.000 1.166 166 Y CA 1.366 59.519 58.100 0.087 0.000 1.163 166 Y CB -0.569 37.925 38.460 0.056 0.000 0.974 166 Y HN 0.348 nan 8.280 nan 0.000 0.511 167 N N -1.431 117.416 118.700 0.245 0.000 2.467 167 N HA -0.110 4.618 4.740 -0.020 0.000 0.184 167 N C 0.063 175.650 175.510 0.127 0.000 1.106 167 N CA 0.127 53.265 53.050 0.148 0.000 0.892 167 N CB -0.392 38.160 38.487 0.108 0.000 0.969 167 N HN 0.275 nan 8.380 nan 0.000 0.454 168 Y N 2.096 122.437 120.300 0.068 0.000 2.497 168 Y HA 0.119 4.656 4.550 -0.020 0.000 0.334 168 Y C 0.218 176.148 175.900 0.051 0.000 1.199 168 Y CA 0.120 58.250 58.100 0.050 0.000 1.425 168 Y CB 0.462 38.952 38.460 0.051 0.000 1.291 168 Y HN -0.197 nan 8.280 nan 0.000 0.562 169 R N 3.313 123.312 120.500 -0.835 0.000 2.725 169 R HA 0.164 4.492 4.340 -0.020 0.000 0.277 169 R C -1.362 174.524 176.300 -0.691 0.000 0.987 169 R CA -1.338 54.469 56.100 -0.487 0.000 0.901 169 R CB 0.797 30.930 30.300 -0.279 0.000 1.207 169 R HN 0.892 nan 8.270 nan 0.000 0.463 170 H N 0.053 118.949 119.070 -0.289 0.000 3.038 170 H HA 0.179 4.722 4.556 -0.021 0.000 0.338 170 H C 1.331 176.565 175.328 -0.157 0.000 1.041 170 H CA 2.471 58.440 56.048 -0.131 0.000 1.394 170 H CB 0.418 30.150 29.762 -0.049 0.000 1.357 170 H HN 0.857 nan 8.280 nan 0.000 0.600 171 G N 2.957 111.244 108.800 -0.855 0.000 2.241 171 G HA2 -0.275 3.673 3.960 -0.020 0.000 0.244 171 G HA3 -0.275 3.673 3.960 -0.020 0.000 0.244 171 G C 0.228 174.966 174.900 -0.270 0.000 0.998 171 G CA 0.328 45.084 45.100 -0.574 0.000 0.621 171 G HN 0.754 nan 8.290 nan 0.000 0.519 172 Q N 1.633 121.258 119.800 -0.291 0.000 2.306 172 Q HA 0.476 4.804 4.340 -0.020 0.000 0.241 172 Q C -2.101 173.945 176.000 0.078 0.000 0.948 172 Q CA -1.496 54.208 55.803 -0.166 0.000 0.886 172 Q CB 1.200 29.745 28.738 -0.321 0.000 1.227 172 Q HN 0.325 nan 8.270 nan 0.000 0.457 173 P HA 0.133 nan 4.420 nan 0.000 0.274 173 P C -0.744 176.699 177.300 0.239 0.000 1.231 173 P CA -0.016 63.162 63.100 0.131 0.000 0.790 173 P CB 0.675 32.415 31.700 0.068 0.000 0.951 174 I N 3.225 123.898 120.570 0.172 0.000 2.337 174 I HA 0.164 4.322 4.170 -0.020 0.000 0.291 174 I C -1.892 174.277 176.117 0.086 0.000 1.046 174 I CA -2.286 59.078 61.300 0.107 0.000 1.324 174 I CB 0.316 38.286 38.000 -0.049 0.000 1.409 174 I HN 0.127 nan 8.210 nan 0.000 0.494 175 P HA 0.005 nan 4.420 nan 0.000 0.260 175 P C -0.655 176.671 177.300 0.043 0.000 1.172 175 P CA 0.224 63.360 63.100 0.061 0.000 0.760 175 P CB 0.290 32.024 31.700 0.056 0.000 0.773 176 R N 1.671 122.188 120.500 0.029 0.000 2.539 176 R HA 0.506 4.834 4.340 -0.020 0.000 0.275 176 R C -0.488 175.801 176.300 -0.018 0.000 1.077 176 R CA -0.732 55.384 56.100 0.026 0.000 1.097 176 R CB 0.616 30.930 30.300 0.024 0.000 1.018 176 R HN 0.216 nan 8.270 nan 0.000 0.483 177 V N 1.528 121.415 119.914 -0.044 0.000 2.638 177 V HA 0.134 4.242 4.120 -0.020 0.000 0.306 177 V C -0.416 175.526 176.094 -0.252 0.000 1.052 177 V CA -0.888 61.292 62.300 -0.199 0.000 0.885 177 V CB 1.857 33.499 31.823 -0.301 0.000 0.999 177 V HN 0.762 nan 8.190 nan 0.000 0.424 178 E N 3.660 123.741 120.200 -0.199 0.000 2.129 178 E HA 0.325 4.663 4.350 -0.020 0.000 0.283 178 E C -1.371 175.146 176.600 -0.138 0.000 1.080 178 E CA -0.219 56.124 56.400 -0.095 0.000 0.867 178 E CB 0.467 30.135 29.700 -0.054 0.000 1.056 178 E HN 0.551 nan 8.360 nan 0.000 0.404 179 Y N 2.543 122.853 120.300 0.015 0.000 2.307 179 Y HA 0.159 4.697 4.550 -0.020 0.000 0.324 179 Y C 1.191 177.107 175.900 0.026 0.000 1.238 179 Y CA -0.418 57.707 58.100 0.042 0.000 1.280 179 Y CB 1.179 39.642 38.460 0.005 0.000 1.248 179 Y HN 0.537 nan 8.280 nan 0.000 0.508 180 T N -1.465 113.210 114.554 0.202 0.000 2.868 180 T HA 0.086 4.424 4.350 -0.020 0.000 0.292 180 T C 0.948 175.716 174.700 0.113 0.000 1.028 180 T CA -0.824 61.351 62.100 0.124 0.000 1.059 180 T CB 0.948 69.883 68.868 0.112 0.000 0.991 180 T HN 0.607 nan 8.240 nan 0.000 0.531 181 E N 0.670 120.914 120.200 0.073 0.000 2.160 181 E HA -0.177 4.161 4.350 -0.020 0.000 0.195 181 E C 1.892 178.530 176.600 0.062 0.000 0.991 181 E CA 1.527 57.961 56.400 0.056 0.000 0.810 181 E CB -0.244 29.478 29.700 0.038 0.000 0.742 181 E HN 0.974 nan 8.360 nan 0.000 0.466 182 E N 1.112 121.352 120.200 0.067 0.000 2.047 182 E HA -0.187 4.150 4.350 -0.020 0.000 0.191 182 E C 1.859 178.510 176.600 0.085 0.000 0.987 182 E CA 1.246 57.682 56.400 0.059 0.000 0.799 182 E CB 0.077 29.804 29.700 0.045 0.000 0.752 182 E HN 0.244 nan 8.360 nan 0.000 0.449 183 E N 0.479 120.757 120.200 0.130 0.000 2.031 183 E HA -0.191 4.147 4.350 -0.020 0.000 0.193 183 E C 2.125 178.808 176.600 0.138 0.000 0.994 183 E CA 1.352 57.856 56.400 0.174 0.000 0.800 183 E CB 0.005 29.876 29.700 0.286 0.000 0.752 183 E HN 0.167 nan 8.360 nan 0.000 0.447 184 K N 0.404 120.862 120.400 0.097 0.000 2.152 184 K HA -0.245 4.063 4.320 -0.020 0.000 0.206 184 K C 2.240 178.924 176.600 0.140 0.000 1.048 184 K CA 1.269 57.592 56.287 0.061 0.000 0.933 184 K CB -0.080 32.429 32.500 0.014 0.000 0.721 184 K HN 0.003 nan 8.250 nan 0.000 0.447 185 Q N 0.567 120.431 119.800 0.106 0.000 2.083 185 Q HA -0.086 4.241 4.340 -0.020 0.000 0.198 185 Q C 1.746 177.811 176.000 0.108 0.000 0.969 185 Q CA 1.892 57.748 55.803 0.089 0.000 0.838 185 Q CB -0.181 28.589 28.738 0.054 0.000 0.900 185 Q HN 0.161 nan 8.270 nan 0.000 0.436 186 T N 0.416 115.046 114.554 0.126 0.000 2.746 186 T HA -0.167 4.170 4.350 -0.020 0.000 0.267 186 T C 1.158 175.971 174.700 0.188 0.000 1.039 186 T CA 1.264 63.444 62.100 0.133 0.000 1.142 186 T CB -0.552 68.399 68.868 0.137 0.000 0.866 186 T HN 0.542 nan 8.240 nan 0.000 0.444 187 W N 2.148 123.462 121.300 0.024 0.000 2.354 187 W HA -0.118 4.530 4.660 -0.019 0.000 0.315 187 W C 2.298 178.864 176.519 0.079 0.000 1.206 187 W CA 1.290 58.652 57.345 0.029 0.000 1.290 187 W CB -1.046 28.372 29.460 -0.070 0.000 1.152 187 W HN 0.345 nan 8.180 nan 0.000 0.489 188 G N 0.848 109.764 108.800 0.193 0.000 2.513 188 G HA2 -0.362 3.585 3.960 -0.020 0.000 0.219 188 G HA3 -0.362 3.585 3.960 -0.020 0.000 0.219 188 G C 1.476 176.384 174.900 0.015 0.000 1.160 188 G CA 2.252 47.385 45.100 0.056 0.000 0.767 188 G HN 0.330 nan 8.290 nan 0.000 0.571 189 T N 0.710 115.275 114.554 0.018 0.000 2.652 189 T HA -0.153 4.185 4.350 -0.020 0.000 0.267 189 T C 2.563 177.228 174.700 -0.058 0.000 1.039 189 T CA 1.567 63.650 62.100 -0.029 0.000 1.153 189 T CB -0.418 68.439 68.868 -0.018 0.000 0.863 189 T HN 0.079 nan 8.240 nan 0.000 0.428 190 V N 0.923 120.856 119.914 0.032 0.000 2.343 190 V HA -0.127 3.980 4.120 -0.020 0.000 0.247 190 V C 1.946 178.082 176.094 0.069 0.000 1.051 190 V CA 1.620 64.047 62.300 0.212 0.000 1.036 190 V CB -0.813 31.103 31.823 0.155 0.000 0.654 190 V HN 0.375 nan 8.190 nan 0.000 0.451 191 F N 1.046 120.806 119.950 -0.317 0.000 2.010 191 F HA -0.201 4.315 4.527 -0.019 0.000 0.296 191 F C 2.735 178.418 175.800 -0.194 0.000 1.146 191 F CA 2.054 59.847 58.000 -0.344 0.000 1.181 191 F CB -0.437 38.273 39.000 -0.484 0.000 0.965 191 F HN -0.120 nan 8.300 nan 0.000 0.480 192 R N -0.069 120.560 120.500 0.214 0.000 2.133 192 R HA -0.222 4.105 4.340 -0.020 0.000 0.245 192 R C 2.066 178.292 176.300 -0.124 0.000 1.137 192 R CA 2.622 58.770 56.100 0.081 0.000 0.947 192 R CB -1.374 28.944 30.300 0.029 0.000 0.865 192 R HN 0.393 nan 8.270 nan 0.000 0.437 193 T N 1.706 116.139 114.554 -0.202 0.000 2.684 193 T HA -0.145 4.193 4.350 -0.020 0.000 0.267 193 T C 2.046 176.597 174.700 -0.248 0.000 1.036 193 T CA 1.378 63.306 62.100 -0.287 0.000 1.148 193 T CB -0.256 68.215 68.868 -0.661 0.000 0.863 193 T HN 0.181 nan 8.240 nan 0.000 0.436 194 L N 0.542 121.613 121.223 -0.254 0.000 2.056 194 L HA -0.016 4.312 4.340 -0.020 0.000 0.207 194 L C 2.664 178.788 176.870 -1.243 0.000 1.078 194 L CA 1.200 55.649 54.840 -0.653 0.000 0.749 194 L CB -0.434 41.236 42.059 -0.648 0.000 0.901 194 L HN 0.182 nan 8.230 nan 0.000 0.433 195 K N 0.763 120.579 120.400 -0.973 0.000 2.211 195 K HA -0.160 4.148 4.320 -0.020 0.000 0.204 195 K C 1.785 178.128 176.600 -0.429 0.000 1.047 195 K CA 1.367 57.201 56.287 -0.755 0.000 0.935 195 K CB -0.072 32.166 32.500 -0.438 0.000 0.728 195 K HN 0.268 nan 8.250 nan 0.000 0.452 196 A N -0.276 122.337 122.820 -0.345 0.000 2.238 196 A HA 0.101 4.409 4.320 -0.020 0.000 0.208 196 A C 1.555 179.025 177.584 -0.191 0.000 1.177 196 A CA 0.464 52.384 52.037 -0.196 0.000 0.804 196 A CB -0.030 18.882 19.000 -0.147 0.000 0.823 196 A HN 0.309 nan 8.150 nan 0.000 0.482 197 L N -2.584 118.449 121.223 -0.317 0.000 2.609 197 L HA 0.264 4.591 4.340 -0.020 0.000 0.230 197 L C 1.781 178.613 176.870 -0.064 0.000 1.064 197 L CA 0.722 55.420 54.840 -0.236 0.000 0.873 197 L CB -0.643 41.179 42.059 -0.394 0.000 1.139 197 L HN 0.386 nan 8.230 nan 0.000 0.490 198 Y N 0.781 120.979 120.300 -0.171 0.000 2.040 198 Y HA -0.375 4.162 4.550 -0.022 0.000 0.275 198 Y C 2.661 178.514 175.900 -0.078 0.000 1.171 198 Y CA 1.757 59.746 58.100 -0.185 0.000 1.123 198 Y CB -1.036 37.249 38.460 -0.291 0.000 0.963 198 Y HN 0.140 nan 8.280 nan 0.000 0.493 199 K N -0.223 120.247 120.400 0.117 0.000 2.052 199 K HA -0.251 4.057 4.320 -0.020 0.000 0.215 199 K C 1.967 178.602 176.600 0.059 0.000 1.053 199 K CA 2.754 59.082 56.287 0.069 0.000 0.934 199 K CB -0.367 32.160 32.500 0.045 0.000 0.717 199 K HN 0.535 nan 8.250 nan 0.000 0.450 200 T N -3.351 111.253 114.554 0.082 0.000 3.054 200 T HA 0.032 4.370 4.350 -0.020 0.000 0.259 200 T C 1.270 175.905 174.700 -0.108 0.000 1.092 200 T CA 0.847 62.951 62.100 0.007 0.000 1.121 200 T CB -0.155 68.720 68.868 0.010 0.000 0.912 200 T HN 0.323 nan 8.240 nan 0.000 0.489 201 H N 1.235 120.288 119.070 -0.027 0.000 2.788 201 H HA 0.680 5.227 4.556 -0.015 0.000 0.262 201 H C 1.179 176.468 175.328 -0.065 0.000 0.968 201 H CA 0.040 56.059 56.048 -0.047 0.000 1.218 201 H CB 0.080 29.807 29.762 -0.058 0.000 1.443 201 H HN 0.514 nan 8.280 nan 0.000 0.478 202 A N 1.371 124.221 122.820 0.049 0.000 2.388 202 A HA 0.342 4.650 4.320 -0.020 0.000 0.257 202 A C 0.717 178.282 177.584 -0.032 0.000 1.095 202 A CA -0.324 51.653 52.037 -0.101 0.000 0.791 202 A CB -0.301 18.509 19.000 -0.316 0.000 1.029 202 A HN 0.628 nan 8.150 nan 0.000 0.489 203 C N 1.854 121.149 119.300 -0.008 0.000 2.741 203 C HA 0.190 4.638 4.460 -0.020 0.000 0.403 203 C C 1.479 176.526 174.990 0.094 0.000 1.282 203 C CA -0.042 59.014 59.018 0.063 0.000 2.053 203 C CB -0.991 26.824 27.740 0.126 0.000 2.731 203 C HN 0.932 nan 8.230 nan 0.000 0.680 204 Y N 1.702 121.997 120.300 -0.010 0.000 2.114 204 Y HA -0.165 4.374 4.550 -0.019 0.000 0.282 204 Y C 2.324 178.260 175.900 0.060 0.000 1.165 204 Y CA 2.725 60.826 58.100 0.000 0.000 1.148 204 Y CB -0.316 38.108 38.460 -0.060 0.000 0.972 204 Y HN 0.844 nan 8.280 nan 0.000 0.504 205 E N -1.132 119.178 120.200 0.184 0.000 2.085 205 E HA -0.268 4.069 4.350 -0.020 0.000 0.194 205 E C 2.013 178.644 176.600 0.052 0.000 0.994 205 E CA 1.739 58.242 56.400 0.173 0.000 0.801 205 E CB -0.480 29.421 29.700 0.334 0.000 0.743 205 E HN 0.758 nan 8.360 nan 0.000 0.453 206 H N 0.497 119.519 119.070 -0.079 0.000 2.293 206 H HA -0.034 4.509 4.556 -0.021 0.000 0.300 206 H C 1.615 176.829 175.328 -0.190 0.000 1.082 206 H CA 1.840 57.778 56.048 -0.184 0.000 1.308 206 H CB 0.032 29.622 29.762 -0.286 0.000 1.375 206 H HN 0.024 nan 8.280 nan 0.000 0.495 207 N N -0.450 118.209 118.700 -0.068 0.000 2.364 207 N HA -0.163 4.565 4.740 -0.020 0.000 0.183 207 N C 1.680 177.090 175.510 -0.168 0.000 1.022 207 N CA 1.209 54.184 53.050 -0.125 0.000 0.883 207 N CB -0.419 38.012 38.487 -0.094 0.000 0.965 207 N HN 0.544 nan 8.380 nan 0.000 0.438 208 H N 0.953 119.796 119.070 -0.380 0.000 2.363 208 H HA 0.125 4.670 4.556 -0.019 0.000 0.301 208 H C 1.854 177.088 175.328 -0.157 0.000 1.074 208 H CA 1.146 56.987 56.048 -0.345 0.000 1.354 208 H CB 0.016 29.537 29.762 -0.401 0.000 1.397 208 H HN 0.057 nan 8.280 nan 0.000 0.516 209 I N -0.877 119.582 120.570 -0.185 0.000 2.400 209 I HA -0.168 3.990 4.170 -0.020 0.000 0.248 209 I C 2.067 178.044 176.117 -0.234 0.000 1.109 209 I CA 0.587 61.767 61.300 -0.200 0.000 1.425 209 I CB -1.244 36.675 38.000 -0.134 0.000 1.094 209 I HN 0.167 nan 8.210 nan 0.000 0.425 210 F N 2.898 122.579 119.950 -0.447 0.000 2.063 210 F HA -0.210 4.305 4.527 -0.019 0.000 0.297 210 F C -0.439 175.195 175.800 -0.276 0.000 1.099 210 F CA 2.688 60.418 58.000 -0.450 0.000 1.220 210 F CB -1.797 36.905 39.000 -0.497 0.000 0.972 210 F HN 0.079 nan 8.300 nan 0.000 0.487 211 P HA -0.180 nan 4.420 nan 0.000 0.218 211 P C 1.819 179.042 177.300 -0.129 0.000 1.146 211 P CA 1.579 64.654 63.100 -0.041 0.000 0.813 211 P CB -0.137 31.558 31.700 -0.008 0.000 0.778 212 L N -1.963 119.176 121.223 -0.140 0.000 2.131 212 L HA -0.052 4.276 4.340 -0.020 0.000 0.206 212 L C 2.379 179.087 176.870 -0.270 0.000 1.087 212 L CA 0.859 55.690 54.840 -0.016 0.000 0.767 212 L CB -0.761 41.420 42.059 0.204 0.000 0.917 212 L HN -0.061 nan 8.230 nan 0.000 0.441 213 L N -0.417 120.429 121.223 -0.630 0.000 2.141 213 L HA -0.168 4.160 4.340 -0.020 0.000 0.209 213 L C 2.472 178.983 176.870 -0.599 0.000 1.094 213 L CA 1.179 55.390 54.840 -1.049 0.000 0.763 213 L CB -0.368 40.623 42.059 -1.780 0.000 0.908 213 L HN 0.305 nan 8.230 nan 0.000 0.437 214 E N -0.358 119.592 120.200 -0.415 0.000 2.107 214 E HA -0.180 4.158 4.350 -0.020 0.000 0.191 214 E C 2.045 178.565 176.600 -0.133 0.000 0.982 214 E CA 0.608 56.938 56.400 -0.117 0.000 0.809 214 E CB 0.110 29.803 29.700 -0.012 0.000 0.756 214 E HN 0.171 nan 8.360 nan 0.000 0.459 215 K N 0.106 120.353 120.400 -0.256 0.000 2.137 215 K HA -0.044 4.263 4.320 -0.020 0.000 0.202 215 K C 1.302 177.577 176.600 -0.542 0.000 1.052 215 K CA 1.146 57.165 56.287 -0.446 0.000 0.961 215 K CB 0.152 32.236 32.500 -0.693 0.000 0.741 215 K HN 0.200 nan 8.250 nan 0.000 0.452 216 Y N -2.262 117.984 120.300 -0.091 0.000 2.445 216 Y HA 0.136 4.673 4.550 -0.021 0.000 0.247 216 Y C 1.593 177.442 175.900 -0.084 0.000 1.129 216 Y CA -0.290 57.782 58.100 -0.047 0.000 1.251 216 Y CB 0.330 38.822 38.460 0.055 0.000 1.176 216 Y HN -0.066 nan 8.280 nan 0.000 0.522 217 C N -0.173 119.101 119.300 -0.044 0.000 3.125 217 C HA 0.537 4.985 4.460 -0.020 0.000 0.284 217 C C 1.759 176.843 174.990 0.156 0.000 1.386 217 C CA 0.288 59.326 59.018 0.034 0.000 1.763 217 C CB -0.627 27.063 27.740 -0.084 0.000 2.377 217 C HN 0.806 nan 8.230 nan 0.000 0.620 218 G N 0.998 109.847 108.800 0.083 0.000 2.168 218 G HA2 -0.288 3.660 3.960 -0.020 0.000 0.257 218 G HA3 -0.288 3.660 3.960 -0.020 0.000 0.257 218 G C -0.057 174.885 174.900 0.070 0.000 0.997 218 G CA -0.245 44.876 45.100 0.036 0.000 0.708 218 G HN 0.463 nan 8.290 nan 0.000 0.520 219 F N 1.845 121.754 119.950 -0.069 0.000 2.613 219 F HA 0.437 4.952 4.527 -0.020 0.000 0.341 219 F C 1.414 177.283 175.800 0.114 0.000 1.288 219 F CA 0.249 58.301 58.000 0.086 0.000 1.103 219 F CB 0.073 39.043 39.000 -0.050 0.000 1.423 219 F HN 0.152 nan 8.300 nan 0.000 0.651 220 R N 1.022 121.544 120.500 0.038 0.000 2.930 220 R HA 0.259 4.587 4.340 -0.020 0.000 0.257 220 R C 1.178 177.039 176.300 -0.732 0.000 1.107 220 R CA -0.884 55.045 56.100 -0.286 0.000 0.999 220 R CB 1.190 31.408 30.300 -0.137 0.000 1.209 220 R HN 0.441 nan 8.270 nan 0.000 0.486 221 E N 0.803 120.486 120.200 -0.861 0.000 2.152 221 E HA -0.160 4.178 4.350 -0.020 0.000 0.192 221 E C 0.320 176.840 176.600 -0.133 0.000 0.983 221 E CA 1.520 57.515 56.400 -0.674 0.000 0.818 221 E CB 0.182 29.684 29.700 -0.330 0.000 0.758 221 E HN 0.610 nan 8.360 nan 0.000 0.467 222 D N -0.061 120.276 120.400 -0.105 0.000 2.427 222 D HA 0.029 4.656 4.640 -0.020 0.000 0.224 222 D C -0.520 175.737 176.300 -0.071 0.000 1.157 222 D CA -0.254 53.724 54.000 -0.036 0.000 0.828 222 D CB -0.192 40.582 40.800 -0.043 0.000 0.974 222 D HN 0.004 nan 8.370 nan 0.000 0.498 223 N N 0.157 118.780 118.700 -0.128 0.000 2.406 223 N HA 0.283 5.010 4.740 -0.020 0.000 0.283 223 N C -1.737 173.333 175.510 -0.733 0.000 1.074 223 N CA -0.546 52.327 53.050 -0.296 0.000 0.916 223 N CB 1.784 40.152 38.487 -0.199 0.000 1.639 223 N HN -0.058 nan 8.380 nan 0.000 0.485 224 I N 3.848 123.863 120.570 -0.924 0.000 2.297 224 I HA 0.346 4.504 4.170 -0.020 0.000 0.291 224 I C -1.893 173.667 176.117 -0.928 0.000 1.033 224 I CA -1.919 58.488 61.300 -1.489 0.000 1.253 224 I CB 1.243 38.304 38.000 -1.565 0.000 1.396 224 I HN 0.386 nan 8.210 nan 0.000 0.476 225 P HA 0.013 nan 4.420 nan 0.000 0.267 225 P C -0.853 176.274 177.300 -0.289 0.000 1.200 225 P CA -0.279 62.530 63.100 -0.486 0.000 0.772 225 P CB 0.410 31.769 31.700 -0.569 0.000 0.855 226 Q N 1.832 121.575 119.800 -0.095 0.000 2.261 226 Q HA 0.187 4.515 4.340 -0.020 0.000 0.252 226 Q C 1.406 177.420 176.000 0.024 0.000 0.915 226 Q CA -0.334 55.475 55.803 0.011 0.000 0.915 226 Q CB 0.942 29.706 28.738 0.044 0.000 1.204 226 Q HN 0.471 nan 8.270 nan 0.000 0.421 227 L N 1.248 122.492 121.223 0.035 0.000 2.129 227 L HA -0.269 4.059 4.340 -0.020 0.000 0.212 227 L C 1.999 178.902 176.870 0.055 0.000 1.087 227 L CA 1.386 56.248 54.840 0.037 0.000 0.757 227 L CB -0.191 41.868 42.059 0.000 0.000 0.896 227 L HN 0.647 nan 8.230 nan 0.000 0.434 228 E N 0.676 120.908 120.200 0.054 0.000 2.051 228 E HA -0.214 4.124 4.350 -0.020 0.000 0.192 228 E C 1.717 178.371 176.600 0.091 0.000 0.991 228 E CA 1.552 57.991 56.400 0.066 0.000 0.799 228 E CB -0.047 29.690 29.700 0.062 0.000 0.748 228 E HN 0.329 nan 8.360 nan 0.000 0.449 229 D N -0.400 120.055 120.400 0.091 0.000 2.104 229 D HA -0.139 4.489 4.640 -0.020 0.000 0.194 229 D C 2.047 178.446 176.300 0.165 0.000 0.994 229 D CA 1.597 55.666 54.000 0.115 0.000 0.830 229 D CB -0.341 40.514 40.800 0.092 0.000 0.959 229 D HN 0.142 nan 8.370 nan 0.000 0.452 230 V N 0.539 120.553 119.914 0.167 0.000 2.343 230 V HA -0.212 3.896 4.120 -0.020 0.000 0.247 230 V C 2.590 178.837 176.094 0.256 0.000 1.051 230 V CA 1.762 64.196 62.300 0.225 0.000 1.036 230 V CB -0.586 31.386 31.823 0.247 0.000 0.654 230 V HN 0.164 nan 8.190 nan 0.000 0.451 231 S N -1.009 114.806 115.700 0.192 0.000 2.356 231 S HA -0.228 4.230 4.470 -0.020 0.000 0.223 231 S C 2.107 176.810 174.600 0.172 0.000 1.032 231 S CA 1.416 59.721 58.200 0.175 0.000 1.005 231 S CB -0.230 63.039 63.200 0.114 0.000 0.867 231 S HN 0.571 nan 8.310 nan 0.000 0.449 232 Q N -0.123 119.770 119.800 0.154 0.000 2.124 232 Q HA -0.091 4.237 4.340 -0.020 0.000 0.202 232 Q C 1.854 177.939 176.000 0.143 0.000 0.977 232 Q CA 1.295 57.173 55.803 0.125 0.000 0.850 232 Q CB -0.678 28.125 28.738 0.108 0.000 0.901 232 Q HN 0.720 nan 8.270 nan 0.000 0.429 233 F N 0.766 120.746 119.950 0.050 0.000 2.146 233 F HA -0.135 4.379 4.527 -0.021 0.000 0.298 233 F C 1.990 177.814 175.800 0.041 0.000 1.096 233 F CA 0.867 58.884 58.000 0.028 0.000 1.275 233 F CB -0.148 38.871 39.000 0.031 0.000 1.008 233 F HN -0.032 nan 8.300 nan 0.000 0.480 234 L N 0.005 121.389 121.223 0.269 0.000 2.017 234 L HA -0.260 4.068 4.340 -0.020 0.000 0.208 234 L C 2.540 179.465 176.870 0.092 0.000 1.073 234 L CA 1.666 56.626 54.840 0.201 0.000 0.745 234 L CB -0.818 41.417 42.059 0.293 0.000 0.894 234 L HN 0.211 nan 8.230 nan 0.000 0.432 235 Q N -1.229 118.624 119.800 0.087 0.000 2.135 235 Q HA -0.234 4.093 4.340 -0.020 0.000 0.204 235 Q C 2.058 178.045 176.000 -0.021 0.000 0.981 235 Q CA 1.989 57.820 55.803 0.046 0.000 0.856 235 Q CB -0.271 28.494 28.738 0.045 0.000 0.902 235 Q HN 0.340 nan 8.270 nan 0.000 0.425 236 T N -0.958 113.544 114.554 -0.087 0.000 3.072 236 T HA -0.065 4.273 4.350 -0.020 0.000 0.266 236 T C 1.414 175.991 174.700 -0.206 0.000 1.127 236 T CA 0.583 62.589 62.100 -0.157 0.000 1.107 236 T CB -0.023 68.712 68.868 -0.221 0.000 0.910 236 T HN 0.373 nan 8.240 nan 0.000 0.513 237 C N 0.329 119.509 119.300 -0.200 0.000 2.480 237 C HA 0.230 4.678 4.460 -0.020 0.000 0.304 237 C C 2.439 177.419 174.990 -0.017 0.000 1.399 237 C CA 0.732 59.654 59.018 -0.161 0.000 1.900 237 C CB -0.183 27.431 27.740 -0.210 0.000 2.194 237 C HN 0.698 nan 8.230 nan 0.000 0.550 238 T N -3.510 111.081 114.554 0.062 0.000 3.144 238 T HA 0.420 4.758 4.350 -0.020 0.000 0.290 238 T C 1.193 175.959 174.700 0.110 0.000 0.966 238 T CA 1.109 63.288 62.100 0.133 0.000 0.907 238 T CB 0.309 69.340 68.868 0.271 0.000 1.152 238 T HN 0.949 nan 8.240 nan 0.000 0.532 239 G N 1.111 109.951 108.800 0.067 0.000 2.179 239 G HA2 -0.240 3.708 3.960 -0.020 0.000 0.260 239 G HA3 -0.240 3.708 3.960 -0.020 0.000 0.260 239 G C -0.121 174.779 174.900 0.000 0.000 0.977 239 G CA -0.202 44.909 45.100 0.019 0.000 0.641 239 G HN 0.549 nan 8.290 nan 0.000 0.533 240 F N 2.119 122.063 119.950 -0.010 0.000 2.459 240 F HA 0.570 5.085 4.527 -0.020 0.000 0.346 240 F C 1.326 177.122 175.800 -0.006 0.000 1.128 240 F CA 0.513 58.484 58.000 -0.047 0.000 1.268 240 F CB 0.670 39.626 39.000 -0.074 0.000 1.161 240 F HN 0.422 nan 8.300 nan 0.000 0.583 241 R N 4.646 125.247 120.500 0.169 0.000 2.740 241 R HA 0.663 4.990 4.340 -0.020 0.000 0.273 241 R C -2.134 174.254 176.300 0.148 0.000 0.998 241 R CA -0.920 55.268 56.100 0.146 0.000 0.900 241 R CB 1.283 31.634 30.300 0.085 0.000 1.223 241 R HN 0.629 nan 8.270 nan 0.000 0.466 242 L N 1.450 122.738 121.223 0.109 0.000 2.375 242 L HA 0.607 4.934 4.340 -0.020 0.000 0.268 242 L C 0.048 176.856 176.870 -0.103 0.000 1.058 242 L CA -1.070 53.783 54.840 0.022 0.000 0.803 242 L CB 1.411 43.489 42.059 0.032 0.000 1.212 242 L HN 0.717 nan 8.230 nan 0.000 0.451 243 R N 3.091 123.464 120.500 -0.212 0.000 2.518 243 R HA 0.388 4.715 4.340 -0.020 0.000 0.296 243 R C -2.792 173.337 176.300 -0.284 0.000 1.080 243 R CA -1.414 54.517 56.100 -0.281 0.000 0.922 243 R CB 1.931 32.138 30.300 -0.155 0.000 1.184 243 R HN 0.221 nan 8.270 nan 0.000 0.445 244 P HA -0.031 nan 4.420 nan 0.000 0.267 244 P C -0.860 176.390 177.300 -0.084 0.000 1.205 244 P CA -0.109 62.846 63.100 -0.243 0.000 0.765 244 P CB 1.454 32.994 31.700 -0.267 0.000 0.828 245 V N 3.110 123.003 119.914 -0.035 0.000 2.735 245 V HA 0.479 4.587 4.120 -0.020 0.000 0.310 245 V C 1.283 177.373 176.094 -0.008 0.000 1.061 245 V CA -0.215 62.102 62.300 0.028 0.000 0.913 245 V CB 1.720 33.595 31.823 0.088 0.000 1.005 245 V HN 0.636 nan 8.190 nan 0.000 0.428 246 A N 4.336 127.115 122.820 -0.068 0.000 1.877 246 A HA 0.394 4.702 4.320 -0.020 0.000 0.216 246 A C 1.192 178.781 177.584 0.008 0.000 1.186 246 A CA 1.816 53.756 52.037 -0.161 0.000 0.620 246 A CB -0.651 18.081 19.000 -0.447 0.000 0.822 246 A HN 1.520 nan 8.150 nan 0.000 0.443 247 G N -2.479 106.350 108.800 0.048 0.000 2.793 247 G HA2 0.475 4.423 3.960 -0.020 0.000 0.248 247 G HA3 0.475 4.423 3.960 -0.020 0.000 0.248 247 G C -0.942 173.991 174.900 0.054 0.000 1.198 247 G CA -0.740 44.407 45.100 0.079 0.000 0.865 247 G HN 0.236 nan 8.290 nan 0.000 0.534 248 L N 0.673 121.914 121.223 0.030 0.000 2.416 248 L HA 0.365 4.693 4.340 -0.020 0.000 0.272 248 L C -0.215 176.658 176.870 0.005 0.000 1.161 248 L CA -0.414 54.422 54.840 -0.006 0.000 0.845 248 L CB 0.809 42.854 42.059 -0.023 0.000 1.119 248 L HN 0.213 nan 8.230 nan 0.000 0.464 249 L N 1.802 123.022 121.223 -0.005 0.000 2.331 249 L HA 0.417 4.744 4.340 -0.020 0.000 0.268 249 L C 0.332 177.207 176.870 0.009 0.000 1.015 249 L CA -0.073 54.778 54.840 0.018 0.000 0.807 249 L CB 1.959 44.032 42.059 0.023 0.000 1.293 249 L HN 0.717 nan 8.230 nan 0.000 0.451 250 S N -0.425 115.284 115.700 0.015 0.000 2.584 250 S HA 0.106 4.563 4.470 -0.020 0.000 0.270 250 S C 1.120 175.750 174.600 0.050 0.000 1.346 250 S CA -0.028 58.164 58.200 -0.014 0.000 1.018 250 S CB 0.634 63.823 63.200 -0.018 0.000 0.899 250 S HN 0.548 nan 8.310 nan 0.000 0.542 251 S N 1.028 116.745 115.700 0.028 0.000 2.368 251 S HA -0.130 4.328 4.470 -0.020 0.000 0.225 251 S C 1.973 176.692 174.600 0.198 0.000 1.030 251 S CA 1.224 59.510 58.200 0.143 0.000 0.999 251 S CB -0.522 62.809 63.200 0.219 0.000 0.844 251 S HN 0.773 nan 8.310 nan 0.000 0.459 252 R N 1.083 121.687 120.500 0.173 0.000 2.083 252 R HA -0.147 4.181 4.340 -0.020 0.000 0.237 252 R C 1.544 177.952 176.300 0.179 0.000 1.137 252 R CA 1.888 58.097 56.100 0.182 0.000 0.951 252 R CB -0.354 30.048 30.300 0.170 0.000 0.851 252 R HN 0.306 nan 8.270 nan 0.000 0.434 253 D N -0.374 120.121 120.400 0.159 0.000 2.117 253 D HA -0.175 4.453 4.640 -0.020 0.000 0.198 253 D C 1.603 177.986 176.300 0.139 0.000 0.982 253 D CA 1.100 55.194 54.000 0.158 0.000 0.828 253 D CB -0.277 40.588 40.800 0.109 0.000 0.967 253 D HN 0.205 nan 8.370 nan 0.000 0.464 254 F N 1.308 121.266 119.950 0.014 0.000 2.128 254 F HA -0.059 4.455 4.527 -0.021 0.000 0.295 254 F C 2.184 178.067 175.800 0.137 0.000 1.100 254 F CA 0.972 59.005 58.000 0.055 0.000 1.260 254 F CB -0.242 38.765 39.000 0.011 0.000 1.009 254 F HN -0.148 nan 8.300 nan 0.000 0.476 255 L N -0.093 121.206 121.223 0.128 0.000 2.046 255 L HA -0.112 4.215 4.340 -0.020 0.000 0.208 255 L C 2.807 179.686 176.870 0.016 0.000 1.077 255 L CA 1.264 56.125 54.840 0.035 0.000 0.747 255 L CB -1.661 40.475 42.059 0.128 0.000 0.896 255 L HN 0.332 nan 8.230 nan 0.000 0.432 256 G N -0.059 108.795 108.800 0.091 0.000 2.450 256 G HA2 -0.216 3.732 3.960 -0.020 0.000 0.220 256 G HA3 -0.216 3.732 3.960 -0.020 0.000 0.220 256 G C 1.594 176.600 174.900 0.177 0.000 1.130 256 G CA 0.787 45.968 45.100 0.135 0.000 0.760 256 G HN 0.495 nan 8.290 nan 0.000 0.557 257 G N 1.069 109.950 108.800 0.134 0.000 2.442 257 G HA2 -0.173 3.775 3.960 -0.020 0.000 0.219 257 G HA3 -0.173 3.775 3.960 -0.020 0.000 0.219 257 G C 1.773 176.663 174.900 -0.017 0.000 1.141 257 G CA 0.763 45.924 45.100 0.101 0.000 0.763 257 G HN 0.445 nan 8.290 nan 0.000 0.554 258 L N 0.763 121.928 121.223 -0.098 0.000 2.129 258 L HA -0.150 4.178 4.340 -0.020 0.000 0.212 258 L C 3.358 180.103 176.870 -0.209 0.000 1.087 258 L CA 0.957 55.728 54.840 -0.114 0.000 0.757 258 L CB -0.523 41.515 42.059 -0.034 0.000 0.896 258 L HN 0.308 nan 8.230 nan 0.000 0.434 259 A N -0.117 122.600 122.820 -0.171 0.000 2.024 259 A HA -0.179 4.128 4.320 -0.020 0.000 0.220 259 A C 1.706 178.799 177.584 -0.819 0.000 1.164 259 A CA 1.557 53.369 52.037 -0.375 0.000 0.643 259 A CB -0.633 18.169 19.000 -0.329 0.000 0.806 259 A HN 0.413 nan 8.150 nan 0.000 0.451 260 F N -1.175 118.371 119.950 -0.674 0.000 2.693 260 F HA 0.297 4.812 4.527 -0.020 0.000 0.303 260 F C 0.896 176.169 175.800 -0.879 0.000 1.097 260 F CA -0.115 57.286 58.000 -0.998 0.000 1.330 260 F CB 0.170 38.862 39.000 -0.514 0.000 1.067 260 F HN 0.090 nan 8.300 nan 0.000 0.565 261 R N 0.069 120.093 120.500 -0.793 0.000 3.525 261 R HA -0.138 4.190 4.340 -0.020 0.000 0.276 261 R C -1.090 174.525 176.300 -1.143 0.000 1.116 261 R CA 0.223 55.445 56.100 -1.463 0.000 0.745 261 R CB -2.430 27.145 30.300 -1.210 0.000 1.185 261 R HN 0.080 nan 8.270 nan 0.000 0.454 262 V N 1.765 121.360 119.914 -0.531 0.000 2.384 262 V HA 0.393 4.501 4.120 -0.020 0.000 0.287 262 V C -0.156 175.876 176.094 -0.104 0.000 1.020 262 V CA -0.688 61.463 62.300 -0.249 0.000 0.850 262 V CB 1.570 33.234 31.823 -0.265 0.000 0.987 262 V HN 0.184 nan 8.190 nan 0.000 0.436 263 F N 5.063 124.921 119.950 -0.153 0.000 2.361 263 F HA 0.543 5.058 4.527 -0.019 0.000 0.364 263 F C 0.273 176.026 175.800 -0.079 0.000 1.117 263 F CA -1.162 56.755 58.000 -0.137 0.000 1.071 263 F CB 0.406 39.316 39.000 -0.149 0.000 1.188 263 F HN 0.581 nan 8.300 nan 0.000 0.464 264 H N 5.385 124.347 119.070 -0.179 0.000 2.878 264 H HA 0.422 4.966 4.556 -0.021 0.000 0.290 264 H C 0.145 175.141 175.328 -0.553 0.000 1.065 264 H CA 0.402 56.331 56.048 -0.198 0.000 1.477 264 H CB 0.333 30.152 29.762 0.097 0.000 1.484 264 H HN 0.770 nan 8.280 nan 0.000 0.504 265 C N 2.205 121.193 119.300 -0.520 0.000 2.898 265 C HA 0.698 5.146 4.460 -0.020 0.000 0.304 265 C C 0.651 175.495 174.990 -0.245 0.000 1.237 265 C CA -0.809 57.873 59.018 -0.559 0.000 1.529 265 C CB 1.048 28.244 27.740 -0.906 0.000 2.021 265 C HN 0.903 nan 8.230 nan 0.000 0.474 266 T N 0.067 114.501 114.554 -0.199 0.000 2.868 266 T HA 0.322 4.660 4.350 -0.020 0.000 0.292 266 T C 0.318 174.845 174.700 -0.288 0.000 1.028 266 T CA 0.167 62.114 62.100 -0.256 0.000 1.059 266 T CB 1.269 69.824 68.868 -0.522 0.000 0.991 266 T HN 0.980 nan 8.240 nan 0.000 0.531 267 Q N -0.068 119.540 119.800 -0.320 0.000 2.322 267 Q HA 0.167 4.494 4.340 -0.020 0.000 0.250 267 Q C -0.186 175.377 176.000 -0.728 0.000 0.853 267 Q CA -0.498 55.107 55.803 -0.331 0.000 0.951 267 Q CB 0.326 29.006 28.738 -0.097 0.000 1.114 267 Q HN 0.856 nan 8.270 nan 0.000 0.523 268 Y N -0.596 119.211 120.300 -0.822 0.000 2.260 268 Y HA 0.491 5.029 4.550 -0.020 0.000 0.339 268 Y C -0.330 175.416 175.900 -0.256 0.000 1.317 268 Y CA -1.091 56.462 58.100 -0.911 0.000 1.514 268 Y CB 0.393 38.581 38.460 -0.454 0.000 1.382 268 Y HN -0.020 nan 8.280 nan 0.000 0.581 269 I N 1.631 122.357 120.570 0.260 0.000 2.785 269 I HA 0.387 4.545 4.170 -0.020 0.000 0.302 269 I C -0.249 176.197 176.117 0.548 0.000 1.069 269 I CA -1.602 59.880 61.300 0.303 0.000 1.045 269 I CB 1.614 39.762 38.000 0.248 0.000 1.236 269 I HN 0.947 nan 8.210 nan 0.000 0.429 270 R N 4.795 125.543 120.500 0.414 0.000 2.861 270 R HA 0.056 4.383 4.340 -0.020 0.000 0.268 270 R C -0.145 176.342 176.300 0.312 0.000 1.027 270 R CA -0.278 56.068 56.100 0.410 0.000 1.163 270 R CB 0.077 30.529 30.300 0.254 0.000 1.060 270 R HN 0.650 nan 8.270 nan 0.000 0.483 271 H N 0.173 119.237 119.070 -0.009 0.000 2.886 271 H HA -0.002 4.542 4.556 -0.020 0.000 0.329 271 H C 1.094 176.360 175.328 -0.103 0.000 1.044 271 H CA 0.727 56.536 56.048 -0.398 0.000 1.456 271 H CB 1.130 30.492 29.762 -0.667 0.000 1.464 271 H HN 0.881 nan 8.280 nan 0.000 0.573 272 G N 2.904 111.398 108.800 -0.509 0.000 2.564 272 G HA2 -0.283 3.664 3.960 -0.020 0.000 0.216 272 G HA3 -0.283 3.664 3.960 -0.020 0.000 0.216 272 G C 1.607 176.390 174.900 -0.194 0.000 1.124 272 G CA 0.798 45.739 45.100 -0.264 0.000 0.764 272 G HN 0.652 nan 8.290 nan 0.000 0.550 273 S N -0.102 115.475 115.700 -0.205 0.000 2.371 273 S HA 0.066 4.524 4.470 -0.020 0.000 0.224 273 S C 1.153 175.805 174.600 0.087 0.000 1.029 273 S CA 0.637 58.863 58.200 0.044 0.000 0.978 273 S CB 0.109 63.478 63.200 0.281 0.000 0.833 273 S HN 0.267 nan 8.310 nan 0.000 0.466 274 K N 1.926 122.408 120.400 0.136 0.000 2.562 274 K HA 0.339 4.647 4.320 -0.020 0.000 0.206 274 K C -2.668 174.044 176.600 0.187 0.000 1.033 274 K CA -1.888 54.502 56.287 0.173 0.000 1.029 274 K CB 1.750 34.404 32.500 0.257 0.000 1.393 274 K HN 0.153 nan 8.250 nan 0.000 0.539 275 P HA -0.082 nan 4.420 nan 0.000 0.231 275 P C 0.460 177.905 177.300 0.241 0.000 1.158 275 P CA 0.946 64.142 63.100 0.160 0.000 0.763 275 P CB 0.211 31.976 31.700 0.108 0.000 0.805 276 M N -2.876 116.890 119.600 0.276 0.000 2.496 276 M HA 0.285 4.753 4.480 -0.020 0.000 0.330 276 M C -0.364 176.123 176.300 0.311 0.000 1.133 276 M CA -0.220 55.305 55.300 0.375 0.000 0.964 276 M CB 0.076 32.936 32.600 0.433 0.000 1.401 276 M HN -0.102 nan 8.290 nan 0.000 0.520 277 Y N 1.154 121.532 120.300 0.130 0.000 2.504 277 Y HA 0.611 5.148 4.550 -0.021 0.000 0.344 277 Y C -1.236 174.745 175.900 0.134 0.000 1.023 277 Y CA -0.862 57.300 58.100 0.105 0.000 1.020 277 Y CB 1.730 40.254 38.460 0.106 0.000 1.282 277 Y HN 0.168 nan 8.280 nan 0.000 0.454 278 T N 4.503 118.660 114.554 -0.662 0.000 3.293 278 T HA 0.295 4.633 4.350 -0.020 0.000 0.320 278 T C -2.570 171.769 174.700 -0.602 0.000 0.995 278 T CA -1.479 60.311 62.100 -0.518 0.000 1.041 278 T CB 1.788 70.571 68.868 -0.142 0.000 1.058 278 T HN 0.466 nan 8.240 nan 0.000 0.453 279 P HA 0.067 nan 4.420 nan 0.000 0.225 279 P C 0.135 177.341 177.300 -0.158 0.000 1.148 279 P CA 0.818 63.750 63.100 -0.280 0.000 0.779 279 P CB 0.546 32.130 31.700 -0.194 0.000 0.780 280 E N -0.959 119.149 120.200 -0.154 0.000 2.456 280 E HA 0.419 4.757 4.350 -0.020 0.000 0.276 280 E C -2.886 173.667 176.600 -0.078 0.000 0.981 280 E CA -2.564 53.790 56.400 -0.077 0.000 0.814 280 E CB 1.776 31.462 29.700 -0.024 0.000 1.382 280 E HN -0.123 nan 8.360 nan 0.000 0.459 281 P HA 0.094 nan 4.420 nan 0.000 0.276 281 P C -1.312 175.903 177.300 -0.142 0.000 1.243 281 P CA -0.108 62.852 63.100 -0.233 0.000 0.768 281 P CB 0.465 31.945 31.700 -0.367 0.000 0.856 282 D N 2.438 122.766 120.400 -0.119 0.000 2.592 282 D HA 0.141 4.769 4.640 -0.020 0.000 0.259 282 D C 1.138 177.333 176.300 -0.175 0.000 1.144 282 D CA -0.860 52.916 54.000 -0.373 0.000 1.080 282 D CB 0.618 41.358 40.800 -0.101 0.000 1.225 282 D HN 0.164 nan 8.370 nan 0.000 0.619 283 I N 0.119 120.541 120.570 -0.247 0.000 2.315 283 I HA -0.293 3.865 4.170 -0.020 0.000 0.251 283 I C 1.971 178.192 176.117 0.173 0.000 1.125 283 I CA 1.446 62.704 61.300 -0.070 0.000 1.392 283 I CB 0.030 37.933 38.000 -0.163 0.000 1.065 283 I HN 0.432 nan 8.210 nan 0.000 0.424 284 C N -0.213 119.223 119.300 0.226 0.000 2.453 284 C HA -0.194 4.254 4.460 -0.020 0.000 0.277 284 C C 2.704 177.790 174.990 0.160 0.000 1.262 284 C CA 1.414 60.590 59.018 0.263 0.000 1.718 284 C CB -1.510 26.322 27.740 0.154 0.000 2.031 284 C HN 0.705 nan 8.230 nan 0.000 0.480 285 H N 1.102 120.200 119.070 0.046 0.000 2.357 285 H HA -0.093 4.451 4.556 -0.020 0.000 0.301 285 H C 2.173 177.579 175.328 0.131 0.000 1.082 285 H CA 1.909 57.966 56.048 0.015 0.000 1.342 285 H CB -0.064 29.692 29.762 -0.010 0.000 1.389 285 H HN 0.380 nan 8.280 nan 0.000 0.511 286 E N 0.852 121.225 120.200 0.288 0.000 2.031 286 E HA -0.149 4.189 4.350 -0.020 0.000 0.193 286 E C 2.566 179.385 176.600 0.365 0.000 0.994 286 E CA 1.147 57.815 56.400 0.446 0.000 0.800 286 E CB -0.378 29.569 29.700 0.412 0.000 0.752 286 E HN 0.542 nan 8.360 nan 0.000 0.447 287 L N 0.247 121.665 121.223 0.324 0.000 2.109 287 L HA -0.092 4.236 4.340 -0.020 0.000 0.207 287 L C 2.555 179.713 176.870 0.480 0.000 1.086 287 L CA 0.826 55.916 54.840 0.415 0.000 0.760 287 L CB -0.315 41.938 42.059 0.322 0.000 0.910 287 L HN 0.083 nan 8.230 nan 0.000 0.437 288 L N -1.308 120.103 121.223 0.313 0.000 2.354 288 L HA 0.092 4.420 4.340 -0.020 0.000 0.212 288 L C 2.387 179.319 176.870 0.104 0.000 1.091 288 L CA 0.782 55.805 54.840 0.306 0.000 0.828 288 L CB -0.476 41.685 42.059 0.169 0.000 0.973 288 L HN 0.211 nan 8.230 nan 0.000 0.461 289 G N -2.111 106.599 108.800 -0.151 0.000 2.656 289 G HA2 -0.066 3.881 3.960 -0.020 0.000 0.211 289 G HA3 -0.066 3.881 3.960 -0.020 0.000 0.211 289 G C 1.335 175.891 174.900 -0.573 0.000 1.137 289 G CA -0.040 44.800 45.100 -0.433 0.000 0.802 289 G HN 0.217 nan 8.290 nan 0.000 0.527 290 H N -0.185 118.676 119.070 -0.349 0.000 2.368 290 H HA 0.147 4.691 4.556 -0.020 0.000 0.311 290 H C 2.843 177.896 175.328 -0.459 0.000 1.042 290 H CA 0.806 56.539 56.048 -0.525 0.000 1.377 290 H CB -0.181 29.328 29.762 -0.420 0.000 1.473 290 H HN 0.037 nan 8.280 nan 0.000 0.593 291 V N 2.287 122.251 119.914 0.084 0.000 2.277 291 V HA -0.241 3.866 4.120 -0.020 0.000 0.253 291 V C -0.605 175.469 176.094 -0.033 0.000 1.067 291 V CA 2.440 64.823 62.300 0.140 0.000 1.047 291 V CB -1.524 30.458 31.823 0.265 0.000 0.649 291 V HN 0.346 nan 8.190 nan 0.000 0.447 292 P HA -0.149 nan 4.420 nan 0.000 0.215 292 P C 1.914 179.079 177.300 -0.224 0.000 1.157 292 P CA 1.498 64.464 63.100 -0.224 0.000 0.868 292 P CB -0.098 31.401 31.700 -0.336 0.000 0.788 293 L N -2.910 118.063 121.223 -0.417 0.000 2.291 293 L HA -0.081 4.247 4.340 -0.020 0.000 0.214 293 L C 1.982 178.613 176.870 -0.400 0.000 1.120 293 L CA 0.894 55.329 54.840 -0.675 0.000 0.799 293 L CB -0.673 40.453 42.059 -1.555 0.000 0.925 293 L HN -0.082 nan 8.230 nan 0.000 0.446 294 F N -0.454 119.341 119.950 -0.259 0.000 2.661 294 F HA -0.026 4.490 4.527 -0.019 0.000 0.298 294 F C 2.366 178.106 175.800 -0.101 0.000 1.137 294 F CA 0.381 58.206 58.000 -0.293 0.000 1.454 294 F CB -0.447 38.167 39.000 -0.642 0.000 1.103 294 F HN -0.052 nan 8.300 nan 0.000 0.577 295 S N -1.480 114.302 115.700 0.138 0.000 2.593 295 S HA -0.039 4.419 4.470 -0.020 0.000 0.217 295 S C 0.264 174.940 174.600 0.127 0.000 0.966 295 S CA -0.078 58.207 58.200 0.142 0.000 0.914 295 S CB -0.292 63.012 63.200 0.173 0.000 0.776 295 S HN 0.236 nan 8.310 nan 0.000 0.523 296 D N 0.931 121.424 120.400 0.155 0.000 2.280 296 D HA 0.281 4.909 4.640 -0.020 0.000 0.236 296 D C 1.052 177.496 176.300 0.239 0.000 1.082 296 D CA -0.499 53.618 54.000 0.195 0.000 0.834 296 D CB 0.716 41.646 40.800 0.217 0.000 1.100 296 D HN -0.153 nan 8.370 nan 0.000 0.486 297 R N 2.369 122.989 120.500 0.200 0.000 2.113 297 R HA -0.202 4.126 4.340 -0.020 0.000 0.244 297 R C 1.809 178.237 176.300 0.213 0.000 1.142 297 R CA 1.770 57.983 56.100 0.188 0.000 0.953 297 R CB -0.248 30.134 30.300 0.137 0.000 0.860 297 R HN 0.507 nan 8.270 nan 0.000 0.438 298 S N -0.416 115.426 115.700 0.237 0.000 2.353 298 S HA -0.203 4.255 4.470 -0.020 0.000 0.222 298 S C 1.705 176.477 174.600 0.287 0.000 1.035 298 S CA 1.538 59.898 58.200 0.267 0.000 1.025 298 S CB -0.405 62.990 63.200 0.324 0.000 0.902 298 S HN 0.441 nan 8.310 nan 0.000 0.440 299 F N 2.103 122.118 119.950 0.108 0.000 2.146 299 F HA 0.065 4.579 4.527 -0.021 0.000 0.298 299 F C 2.303 178.171 175.800 0.113 0.000 1.096 299 F CA 1.137 59.070 58.000 -0.113 0.000 1.275 299 F CB -0.810 37.925 39.000 -0.442 0.000 1.008 299 F HN 0.277 nan 8.300 nan 0.000 0.480 300 A N -0.065 122.936 122.820 0.301 0.000 1.883 300 A HA -0.270 4.038 4.320 -0.020 0.000 0.217 300 A C 2.129 179.864 177.584 0.251 0.000 1.186 300 A CA 2.004 54.291 52.037 0.415 0.000 0.624 300 A CB -0.929 18.376 19.000 0.510 0.000 0.822 300 A HN 0.576 nan 8.150 nan 0.000 0.444 301 Q N -1.914 117.991 119.800 0.175 0.000 2.084 301 Q HA -0.153 4.175 4.340 -0.020 0.000 0.202 301 Q C 1.924 177.981 176.000 0.096 0.000 0.978 301 Q CA 1.623 57.497 55.803 0.119 0.000 0.844 301 Q CB -0.313 28.501 28.738 0.127 0.000 0.898 301 Q HN 0.776 nan 8.270 nan 0.000 0.426 302 F N 1.378 121.278 119.950 -0.083 0.000 2.102 302 F HA -0.207 4.310 4.527 -0.018 0.000 0.298 302 F C 2.267 177.968 175.800 -0.166 0.000 1.105 302 F CA 1.787 59.699 58.000 -0.146 0.000 1.239 302 F CB -0.715 38.129 39.000 -0.260 0.000 0.991 302 F HN 0.001 nan 8.300 nan 0.000 0.474 303 S N -0.042 115.250 115.700 -0.679 0.000 2.382 303 S HA -0.283 4.174 4.470 -0.020 0.000 0.228 303 S C 2.061 176.547 174.600 -0.190 0.000 1.027 303 S CA 1.176 59.039 58.200 -0.561 0.000 0.991 303 S CB -1.037 62.047 63.200 -0.193 0.000 0.823 303 S HN 0.712 nan 8.310 nan 0.000 0.469 304 Q N 1.005 120.761 119.800 -0.073 0.000 2.124 304 Q HA -0.185 4.143 4.340 -0.020 0.000 0.202 304 Q C 2.092 178.033 176.000 -0.099 0.000 0.977 304 Q CA 1.522 57.270 55.803 -0.091 0.000 0.850 304 Q CB -0.175 28.501 28.738 -0.104 0.000 0.901 304 Q HN 0.495 nan 8.270 nan 0.000 0.429 305 E N 0.647 120.799 120.200 -0.079 0.000 2.118 305 E HA -0.155 4.183 4.350 -0.020 0.000 0.195 305 E C 1.669 178.251 176.600 -0.029 0.000 0.992 305 E CA 1.210 57.593 56.400 -0.029 0.000 0.804 305 E CB -0.200 29.526 29.700 0.044 0.000 0.741 305 E HN 0.508 nan 8.360 nan 0.000 0.458 306 I N -0.689 119.829 120.570 -0.088 0.000 2.315 306 I HA -0.138 4.020 4.170 -0.020 0.000 0.248 306 I C 2.268 178.396 176.117 0.020 0.000 1.117 306 I CA 1.064 62.354 61.300 -0.016 0.000 1.404 306 I CB -0.446 37.534 38.000 -0.034 0.000 1.071 306 I HN 0.206 nan 8.210 nan 0.000 0.419 307 G N 1.005 109.792 108.800 -0.022 0.000 2.404 307 G HA2 -0.172 3.776 3.960 -0.020 0.000 0.215 307 G HA3 -0.172 3.776 3.960 -0.020 0.000 0.215 307 G C 1.706 176.571 174.900 -0.058 0.000 1.174 307 G CA 0.361 45.445 45.100 -0.027 0.000 0.780 307 G HN 0.243 nan 8.290 nan 0.000 0.537 308 L N 0.737 121.905 121.223 -0.093 0.000 2.131 308 L HA -0.052 4.276 4.340 -0.020 0.000 0.210 308 L C 3.262 180.078 176.870 -0.091 0.000 1.092 308 L CA 0.944 55.713 54.840 -0.120 0.000 0.759 308 L CB -0.201 41.798 42.059 -0.099 0.000 0.903 308 L HN 0.314 nan 8.230 nan 0.000 0.435 309 A N -0.700 122.105 122.820 -0.024 0.000 2.067 309 A HA -0.122 4.186 4.320 -0.020 0.000 0.217 309 A C 2.430 180.025 177.584 0.018 0.000 1.156 309 A CA 1.349 53.395 52.037 0.015 0.000 0.683 309 A CB -0.376 18.691 19.000 0.111 0.000 0.808 309 A HN 0.481 nan 8.150 nan 0.000 0.455 310 S N -0.438 115.273 115.700 0.019 0.000 2.501 310 S HA 0.196 4.654 4.470 -0.020 0.000 0.220 310 S C 0.625 175.207 174.600 -0.030 0.000 0.997 310 S CA -0.280 57.949 58.200 0.048 0.000 0.919 310 S CB -0.581 62.675 63.200 0.093 0.000 0.778 310 S HN 0.363 nan 8.310 nan 0.000 0.523 311 L N 2.663 123.781 121.223 -0.174 0.000 2.678 311 L HA 0.275 4.602 4.340 -0.020 0.000 0.276 311 L C 1.574 178.174 176.870 -0.451 0.000 1.142 311 L CA 0.632 55.185 54.840 -0.478 0.000 0.961 311 L CB -0.715 40.856 42.059 -0.813 0.000 1.291 311 L HN 0.604 nan 8.230 nan 0.000 0.476 312 G N 2.452 111.187 108.800 -0.109 0.000 2.184 312 G HA2 -0.283 3.665 3.960 -0.020 0.000 0.264 312 G HA3 -0.283 3.665 3.960 -0.020 0.000 0.264 312 G C 0.490 175.409 174.900 0.032 0.000 0.975 312 G CA 0.086 45.270 45.100 0.139 0.000 0.642 312 G HN 0.880 nan 8.290 nan 0.000 0.536 313 A N 0.664 123.488 122.820 0.008 0.000 2.445 313 A HA 0.661 4.969 4.320 -0.020 0.000 0.242 313 A C -1.263 176.379 177.584 0.097 0.000 1.075 313 A CA -0.522 51.525 52.037 0.016 0.000 0.777 313 A CB 0.288 19.325 19.000 0.060 0.000 1.013 313 A HN 0.215 nan 8.150 nan 0.000 0.493 314 P HA 0.086 nan 4.420 nan 0.000 0.269 314 P C 0.148 177.567 177.300 0.198 0.000 1.215 314 P CA -0.291 62.901 63.100 0.154 0.000 0.780 314 P CB 0.516 32.319 31.700 0.172 0.000 0.898 315 D N 0.968 121.469 120.400 0.168 0.000 2.133 315 D HA -0.228 4.400 4.640 -0.020 0.000 0.192 315 D C 1.583 177.937 176.300 0.091 0.000 1.001 315 D CA 1.405 55.511 54.000 0.177 0.000 0.844 315 D CB -0.275 40.631 40.800 0.177 0.000 0.944 315 D HN 0.593 nan 8.370 nan 0.000 0.447 316 E N -0.515 119.721 120.200 0.059 0.000 2.130 316 E HA -0.220 4.118 4.350 -0.020 0.000 0.196 316 E C 1.636 178.136 176.600 -0.167 0.000 0.998 316 E CA 1.002 57.352 56.400 -0.084 0.000 0.806 316 E CB -0.062 29.588 29.700 -0.083 0.000 0.738 316 E HN 0.431 nan 8.360 nan 0.000 0.459 317 Y N -0.500 119.824 120.300 0.040 0.000 2.517 317 Y HA 0.004 4.541 4.550 -0.021 0.000 0.281 317 Y C 2.101 178.077 175.900 0.128 0.000 1.125 317 Y CA -0.021 58.144 58.100 0.108 0.000 1.283 317 Y CB 0.288 38.801 38.460 0.089 0.000 1.042 317 Y HN 0.103 nan 8.280 nan 0.000 0.547 318 I N 0.295 120.995 120.570 0.218 0.000 2.252 318 I HA -0.252 3.906 4.170 -0.020 0.000 0.245 318 I C 2.363 178.570 176.117 0.150 0.000 1.102 318 I CA 1.543 62.982 61.300 0.232 0.000 1.385 318 I CB -0.958 37.225 38.000 0.305 0.000 1.064 318 I HN 0.314 nan 8.210 nan 0.000 0.414 319 E N 1.411 121.515 120.200 -0.159 0.000 2.085 319 E HA -0.236 4.102 4.350 -0.020 0.000 0.194 319 E C 2.147 178.672 176.600 -0.124 0.000 0.994 319 E CA 1.527 57.606 56.400 -0.535 0.000 0.801 319 E CB 0.041 29.147 29.700 -0.990 0.000 0.743 319 E HN 0.339 nan 8.360 nan 0.000 0.453 320 K N 0.056 120.419 120.400 -0.061 0.000 2.097 320 K HA -0.100 4.207 4.320 -0.020 0.000 0.206 320 K C 2.262 178.896 176.600 0.057 0.000 1.049 320 K CA 1.103 57.396 56.287 0.009 0.000 0.933 320 K CB -0.100 32.432 32.500 0.053 0.000 0.717 320 K HN 0.270 nan 8.250 nan 0.000 0.442 321 L N 0.343 121.655 121.223 0.149 0.000 2.217 321 L HA -0.103 4.225 4.340 -0.020 0.000 0.211 321 L C 2.483 179.492 176.870 0.232 0.000 1.107 321 L CA 0.589 55.531 54.840 0.171 0.000 0.783 321 L CB -0.378 41.823 42.059 0.236 0.000 0.919 321 L HN 0.163 nan 8.230 nan 0.000 0.442 322 A N -0.366 122.602 122.820 0.247 0.000 1.898 322 A HA -0.179 4.129 4.320 -0.020 0.000 0.216 322 A C 2.334 180.139 177.584 0.369 0.000 1.181 322 A CA 2.232 54.464 52.037 0.325 0.000 0.620 322 A CB -0.798 18.428 19.000 0.377 0.000 0.819 322 A HN 0.359 nan 8.150 nan 0.000 0.442 323 T N 0.198 114.919 114.554 0.278 0.000 2.821 323 T HA -0.049 4.289 4.350 -0.020 0.000 0.267 323 T C 1.775 176.669 174.700 0.324 0.000 1.046 323 T CA 1.444 63.703 62.100 0.265 0.000 1.139 323 T CB -0.363 68.656 68.868 0.252 0.000 0.871 323 T HN 0.397 nan 8.240 nan 0.000 0.454 324 I N 0.002 120.703 120.570 0.218 0.000 2.252 324 I HA -0.149 4.008 4.170 -0.020 0.000 0.245 324 I C 2.239 178.536 176.117 0.299 0.000 1.102 324 I CA 1.282 62.686 61.300 0.173 0.000 1.385 324 I CB -0.323 37.672 38.000 -0.009 0.000 1.064 324 I HN 0.208 nan 8.210 nan 0.000 0.414 325 Y N 0.681 121.108 120.300 0.211 0.000 2.181 325 Y HA -0.311 4.228 4.550 -0.019 0.000 0.288 325 Y C 2.374 178.425 175.900 0.252 0.000 1.146 325 Y CA 1.577 59.815 58.100 0.230 0.000 1.164 325 Y CB -0.425 38.188 38.460 0.256 0.000 0.982 325 Y HN 0.305 nan 8.280 nan 0.000 0.515 326 W N 0.343 121.780 121.300 0.229 0.000 2.358 326 W HA -0.261 4.387 4.660 -0.020 0.000 0.303 326 W C 0.593 177.013 176.519 -0.165 0.000 1.208 326 W CA 1.631 58.970 57.345 -0.010 0.000 1.274 326 W CB -0.788 28.471 29.460 -0.334 0.000 1.138 326 W HN 0.155 nan 8.180 nan 0.000 0.515 327 F N 1.225 121.329 119.950 0.256 0.000 2.693 327 F HA 0.011 4.525 4.527 -0.021 0.000 0.303 327 F C 1.756 177.653 175.800 0.162 0.000 1.143 327 F CA 1.407 59.543 58.000 0.227 0.000 1.389 327 F CB -0.342 38.831 39.000 0.287 0.000 1.060 327 F HN -0.193 nan 8.300 nan 0.000 0.535 328 T N -5.755 108.905 114.554 0.176 0.000 3.422 328 T HA 0.071 4.409 4.350 -0.020 0.000 0.179 328 T C 1.610 176.307 174.700 -0.004 0.000 0.946 328 T CA 0.452 62.700 62.100 0.247 0.000 1.025 328 T CB -0.533 68.638 68.868 0.505 0.000 1.298 328 T HN -0.218 nan 8.240 nan 0.000 0.312 329 V N 2.312 122.167 119.914 -0.098 0.000 2.392 329 V HA -0.083 4.024 4.120 -0.020 0.000 0.249 329 V C 2.750 178.559 176.094 -0.475 0.000 1.059 329 V CA 2.474 64.638 62.300 -0.227 0.000 1.051 329 V CB -0.796 30.612 31.823 -0.692 0.000 0.658 329 V HN 0.507 nan 8.190 nan 0.000 0.455 330 E N -0.404 119.432 120.200 -0.607 0.000 2.057 330 E HA 0.048 4.385 4.350 -0.020 0.000 0.190 330 E C 0.795 176.723 176.600 -1.120 0.000 0.969 330 E CA 0.975 56.912 56.400 -0.772 0.000 0.812 330 E CB 0.088 29.401 29.700 -0.644 0.000 0.777 330 E HN 0.555 nan 8.360 nan 0.000 0.455 331 F N -0.154 119.436 119.950 -0.600 0.000 2.761 331 F HA 0.480 4.994 4.527 -0.022 0.000 0.367 331 F C 0.401 176.085 175.800 -0.194 0.000 1.386 331 F CA -0.410 57.339 58.000 -0.419 0.000 1.177 331 F CB 1.257 39.944 39.000 -0.523 0.000 1.092 331 F HN -0.020 nan 8.300 nan 0.000 0.517 332 G N 0.795 109.368 108.800 -0.379 0.000 2.412 332 G HA2 0.732 4.680 3.960 -0.020 0.000 0.318 332 G HA3 0.732 4.680 3.960 -0.020 0.000 0.318 332 G C -0.938 173.661 174.900 -0.502 0.000 1.146 332 G CA -0.469 44.395 45.100 -0.393 0.000 0.882 332 G HN 0.148 nan 8.290 nan 0.000 0.501 333 L N -0.250 121.002 121.223 0.050 0.000 2.341 333 L HA 0.674 5.001 4.340 -0.020 0.000 0.267 333 L C -0.020 177.087 176.870 0.395 0.000 1.009 333 L CA -0.984 53.950 54.840 0.157 0.000 0.819 333 L CB 2.287 44.361 42.059 0.025 0.000 1.323 333 L HN 0.765 nan 8.230 nan 0.000 0.425 334 C N -1.091 118.373 119.300 0.273 0.000 2.797 334 C HA 0.531 4.979 4.460 -0.020 0.000 0.306 334 C C -0.438 174.542 174.990 -0.017 0.000 1.207 334 C CA -1.409 57.665 59.018 0.094 0.000 1.507 334 C CB 1.554 29.230 27.740 -0.106 0.000 2.028 334 C HN 0.757 nan 8.230 nan 0.000 0.475 335 K N 1.087 121.449 120.400 -0.062 0.000 2.368 335 K HA 0.238 4.546 4.320 -0.020 0.000 0.282 335 K C -0.122 176.413 176.600 -0.110 0.000 1.035 335 K CA 0.592 56.835 56.287 -0.073 0.000 0.973 335 K CB 0.698 33.156 32.500 -0.070 0.000 0.957 335 K HN 0.836 nan 8.250 nan 0.000 0.474 336 E N 1.841 121.988 120.200 -0.089 0.000 3.898 336 E HA 0.186 4.524 4.350 -0.020 0.000 0.219 336 E C 0.090 176.638 176.600 -0.087 0.000 1.207 336 E CA -0.014 56.327 56.400 -0.098 0.000 1.240 336 E CB 0.298 29.956 29.700 -0.070 0.000 1.239 336 E HN 0.899 nan 8.360 nan 0.000 0.422 337 G N 1.860 110.606 108.800 -0.090 0.000 2.742 337 G HA2 -0.319 3.629 3.960 -0.020 0.000 0.255 337 G HA3 -0.319 3.629 3.960 -0.020 0.000 0.255 337 G C 0.405 175.268 174.900 -0.062 0.000 1.322 337 G CA 0.124 45.177 45.100 -0.077 0.000 0.967 337 G HN 0.426 nan 8.290 nan 0.000 0.556 338 D N 0.899 121.266 120.400 -0.055 0.000 2.350 338 D HA 0.439 5.067 4.640 -0.020 0.000 0.213 338 D C 1.170 177.441 176.300 -0.048 0.000 1.031 338 D CA 1.061 55.033 54.000 -0.047 0.000 0.861 338 D CB 0.688 41.463 40.800 -0.042 0.000 0.926 338 D HN 0.393 nan 8.370 nan 0.000 0.520 339 S N -0.323 115.345 115.700 -0.054 0.000 2.713 339 S HA 0.616 5.074 4.470 -0.020 0.000 0.283 339 S C -0.428 174.138 174.600 -0.057 0.000 1.161 339 S CA -0.613 57.553 58.200 -0.058 0.000 0.999 339 S CB 0.637 63.801 63.200 -0.061 0.000 1.039 339 S HN -0.034 nan 8.310 nan 0.000 0.548 340 I N 2.752 123.285 120.570 -0.062 0.000 2.468 340 I HA 0.420 4.578 4.170 -0.020 0.000 0.285 340 I C -0.413 175.668 176.117 -0.060 0.000 1.039 340 I CA -0.750 60.520 61.300 -0.052 0.000 1.074 340 I CB 1.682 39.652 38.000 -0.049 0.000 1.228 340 I HN 0.413 nan 8.210 nan 0.000 0.436 341 K N 3.779 124.159 120.400 -0.033 0.000 2.280 341 K HA 0.840 5.148 4.320 -0.020 0.000 0.234 341 K C -0.632 175.976 176.600 0.013 0.000 1.028 341 K CA -0.806 55.466 56.287 -0.025 0.000 0.882 341 K CB 2.375 34.870 32.500 -0.008 0.000 1.194 341 K HN 0.598 nan 8.250 nan 0.000 0.458 342 A N 0.763 123.578 122.820 -0.007 0.000 2.324 342 A HA 0.537 4.845 4.320 -0.020 0.000 0.330 342 A C -0.398 177.193 177.584 0.013 0.000 1.165 342 A CA -0.367 51.647 52.037 -0.039 0.000 0.813 342 A CB 0.216 19.142 19.000 -0.124 0.000 1.197 342 A HN 0.852 nan 8.150 nan 0.000 0.484 343 Y N 0.452 120.704 120.300 -0.080 0.000 2.476 343 Y HA 0.469 5.006 4.550 -0.022 0.000 0.261 343 Y C 0.863 176.623 175.900 -0.234 0.000 1.077 343 Y CA -0.350 57.688 58.100 -0.103 0.000 1.240 343 Y CB -0.475 38.096 38.460 0.184 0.000 1.317 343 Y HN 0.676 nan 8.280 nan 0.000 0.540 344 G N 1.400 109.767 108.800 -0.722 0.000 2.380 344 G HA2 0.317 4.264 3.960 -0.020 0.000 0.242 344 G HA3 0.317 4.264 3.960 -0.020 0.000 0.242 344 G C 0.892 175.390 174.900 -0.670 0.000 1.298 344 G CA 0.175 44.840 45.100 -0.724 0.000 0.878 344 G HN 0.654 nan 8.290 nan 0.000 0.542 345 A N 2.379 124.740 122.820 -0.766 0.000 1.969 345 A HA 0.082 4.390 4.320 -0.020 0.000 0.218 345 A C 2.545 179.660 177.584 -0.781 0.000 1.169 345 A CA 1.962 53.463 52.037 -0.893 0.000 0.635 345 A CB -0.496 17.633 19.000 -1.453 0.000 0.810 345 A HN 1.012 nan 8.150 nan 0.000 0.445 346 G N -0.916 107.329 108.800 -0.926 0.000 2.598 346 G HA2 0.073 4.021 3.960 -0.020 0.000 0.215 346 G HA3 0.073 4.021 3.960 -0.020 0.000 0.215 346 G C 1.371 175.897 174.900 -0.622 0.000 1.131 346 G CA 0.782 45.329 45.100 -0.922 0.000 0.785 346 G HN 0.436 nan 8.290 nan 0.000 0.539 347 L N -0.681 120.202 121.223 -0.566 0.000 2.286 347 L HA 0.294 4.621 4.340 -0.020 0.000 0.203 347 L C 2.436 179.132 176.870 -0.290 0.000 1.068 347 L CA 0.106 54.772 54.840 -0.289 0.000 0.811 347 L CB -0.135 41.790 42.059 -0.223 0.000 0.989 347 L HN 0.084 nan 8.230 nan 0.000 0.467 348 L N -0.099 120.910 121.223 -0.356 0.000 2.549 348 L HA -0.068 4.260 4.340 -0.020 0.000 0.229 348 L C 1.613 178.368 176.870 -0.193 0.000 1.158 348 L CA 0.821 55.487 54.840 -0.290 0.000 0.842 348 L CB -0.238 41.551 42.059 -0.451 0.000 0.952 348 L HN 0.339 nan 8.230 nan 0.000 0.452 349 S N -3.320 112.206 115.700 -0.290 0.000 2.749 349 S HA 0.144 4.601 4.470 -0.020 0.000 0.246 349 S C 0.408 174.741 174.600 -0.445 0.000 1.023 349 S CA -0.440 57.590 58.200 -0.284 0.000 1.012 349 S CB 0.605 63.657 63.200 -0.246 0.000 0.942 349 S HN 0.123 nan 8.310 nan 0.000 0.531 350 S N 1.022 116.422 115.700 -0.501 0.000 2.620 350 S HA 0.451 4.909 4.470 -0.020 0.000 0.244 350 S C 0.519 174.778 174.600 -0.567 0.000 1.192 350 S CA -0.877 56.905 58.200 -0.697 0.000 1.148 350 S CB -0.602 62.365 63.200 -0.388 0.000 1.106 350 S HN 0.288 nan 8.310 nan 0.000 0.474 351 F N 3.019 122.890 119.950 -0.132 0.000 2.087 351 F HA 0.038 4.552 4.527 -0.021 0.000 0.299 351 F C 2.395 178.154 175.800 -0.067 0.000 1.100 351 F CA 1.492 59.402 58.000 -0.150 0.000 1.226 351 F CB -1.426 37.483 39.000 -0.151 0.000 0.983 351 F HN 0.594 nan 8.300 nan 0.000 0.479 352 G N -0.307 108.634 108.800 0.235 0.000 2.514 352 G HA2 -0.318 3.630 3.960 -0.020 0.000 0.217 352 G HA3 -0.318 3.630 3.960 -0.020 0.000 0.217 352 G C 1.546 176.636 174.900 0.317 0.000 1.198 352 G CA 1.105 46.380 45.100 0.292 0.000 0.780 352 G HN 0.492 nan 8.290 nan 0.000 0.565 353 E N -0.499 119.733 120.200 0.052 0.000 2.358 353 E HA 0.018 4.356 4.350 -0.020 0.000 0.195 353 E C 2.300 179.006 176.600 0.176 0.000 1.010 353 E CA -0.004 56.478 56.400 0.137 0.000 0.856 353 E CB -0.081 29.564 29.700 -0.092 0.000 0.795 353 E HN 0.304 nan 8.360 nan 0.000 0.504 354 L N 0.925 122.163 121.223 0.026 0.000 2.093 354 L HA -0.145 4.183 4.340 -0.020 0.000 0.208 354 L C 1.913 178.776 176.870 -0.012 0.000 1.085 354 L CA 1.756 56.570 54.840 -0.044 0.000 0.755 354 L CB -0.232 41.733 42.059 -0.157 0.000 0.904 354 L HN 0.113 nan 8.230 nan 0.000 0.435 355 Q N -2.142 117.663 119.800 0.009 0.000 2.137 355 Q HA -0.209 4.119 4.340 -0.020 0.000 0.198 355 Q C 2.074 178.193 176.000 0.199 0.000 0.960 355 Q CA 1.677 57.505 55.803 0.041 0.000 0.847 355 Q CB -0.243 28.525 28.738 0.050 0.000 0.915 355 Q HN 0.636 nan 8.270 nan 0.000 0.448 356 Y N 0.707 121.105 120.300 0.163 0.000 2.220 356 Y HA -0.258 4.281 4.550 -0.017 0.000 0.291 356 Y C 2.490 178.479 175.900 0.149 0.000 1.129 356 Y CA 1.360 59.581 58.100 0.201 0.000 1.161 356 Y CB -0.443 38.262 38.460 0.407 0.000 0.997 356 Y HN 0.389 nan 8.280 nan 0.000 0.522 357 C N 0.019 119.380 119.300 0.101 0.000 2.411 357 C HA -0.119 4.329 4.460 -0.020 0.000 0.279 357 C C 2.091 176.886 174.990 -0.325 0.000 1.288 357 C CA 0.838 59.664 59.018 -0.320 0.000 1.764 357 C CB -1.694 25.714 27.740 -0.553 0.000 1.974 357 C HN 0.568 nan 8.230 nan 0.000 0.498 358 L N 2.150 123.292 121.223 -0.136 0.000 2.628 358 L HA 0.162 4.490 4.340 -0.020 0.000 0.229 358 L C 1.564 178.373 176.870 -0.101 0.000 1.137 358 L CA 0.213 54.986 54.840 -0.111 0.000 0.909 358 L CB -0.420 41.606 42.059 -0.056 0.000 1.137 358 L HN 0.561 nan 8.230 nan 0.000 0.470 359 S N -0.774 114.842 115.700 -0.139 0.000 2.661 359 S HA 0.008 4.465 4.470 -0.020 0.000 0.265 359 S C 1.005 175.520 174.600 -0.142 0.000 1.225 359 S CA -0.242 57.884 58.200 -0.124 0.000 0.986 359 S CB 0.948 64.063 63.200 -0.141 0.000 1.008 359 S HN 0.377 nan 8.310 nan 0.000 0.565 360 D N -0.428 119.914 120.400 -0.098 0.000 2.328 360 D HA 0.053 4.681 4.640 -0.020 0.000 0.226 360 D C 0.904 177.157 176.300 -0.078 0.000 1.066 360 D CA 0.041 53.996 54.000 -0.075 0.000 0.861 360 D CB 0.062 40.835 40.800 -0.044 0.000 0.912 360 D HN 0.282 nan 8.370 nan 0.000 0.521 361 K N 0.639 120.958 120.400 -0.135 0.000 2.128 361 K HA 0.156 4.464 4.320 -0.020 0.000 0.202 361 K C -1.346 175.203 176.600 -0.085 0.000 1.050 361 K CA 0.137 56.365 56.287 -0.098 0.000 0.966 361 K CB -1.317 31.149 32.500 -0.057 0.000 0.759 361 K HN 0.368 nan 8.250 nan 0.000 0.454 362 P HA 0.115 nan 4.420 nan 0.000 0.274 362 P C -0.838 176.492 177.300 0.050 0.000 1.231 362 P CA 0.008 63.116 63.100 0.013 0.000 0.790 362 P CB 0.691 32.478 31.700 0.145 0.000 0.951 363 K N 2.047 122.488 120.400 0.069 0.000 2.234 363 K HA 0.460 4.767 4.320 -0.020 0.000 0.282 363 K C -0.152 176.462 176.600 0.024 0.000 1.039 363 K CA -0.521 55.780 56.287 0.022 0.000 0.928 363 K CB 0.647 33.144 32.500 -0.005 0.000 1.039 363 K HN 0.404 nan 8.250 nan 0.000 0.470 364 L N 4.564 125.786 121.223 -0.002 0.000 2.329 364 L HA 0.554 4.882 4.340 -0.020 0.000 0.279 364 L C -0.509 176.314 176.870 -0.078 0.000 1.014 364 L CA -0.941 53.892 54.840 -0.013 0.000 0.814 364 L CB 0.892 42.959 42.059 0.015 0.000 1.257 364 L HN 0.429 nan 8.230 nan 0.000 0.424 365 L N 3.248 124.377 121.223 -0.157 0.000 2.388 365 L HA 0.584 4.912 4.340 -0.020 0.000 0.264 365 L C -2.485 174.409 176.870 0.039 0.000 0.998 365 L CA -1.958 52.799 54.840 -0.138 0.000 0.817 365 L CB 2.933 44.771 42.059 -0.369 0.000 1.338 365 L HN 0.312 nan 8.230 nan 0.000 0.414 366 P HA 0.114 nan 4.420 nan 0.000 0.279 366 P C -0.631 176.834 177.300 0.276 0.000 1.239 366 P CA -0.557 62.637 63.100 0.157 0.000 0.789 366 P CB 0.682 32.436 31.700 0.091 0.000 0.933 367 L N 2.840 124.205 121.223 0.236 0.000 2.615 367 L HA 0.055 4.383 4.340 -0.020 0.000 0.271 367 L C 0.358 177.259 176.870 0.052 0.000 1.183 367 L CA 0.983 55.916 54.840 0.154 0.000 0.933 367 L CB -1.072 41.055 42.059 0.114 0.000 1.199 367 L HN 0.448 nan 8.230 nan 0.000 0.487 368 E N 4.887 125.061 120.200 -0.044 0.000 2.642 368 E HA 0.144 4.482 4.350 -0.020 0.000 0.284 368 E C 0.534 177.064 176.600 -0.116 0.000 1.039 368 E CA -0.407 55.976 56.400 -0.029 0.000 0.777 368 E CB 0.570 30.290 29.700 0.033 0.000 1.473 368 E HN 0.759 nan 8.360 nan 0.000 0.388 369 L N 2.392 123.559 121.223 -0.093 0.000 2.089 369 L HA -0.232 4.096 4.340 -0.020 0.000 0.213 369 L C 1.895 178.710 176.870 -0.092 0.000 1.079 369 L CA 1.252 55.996 54.840 -0.159 0.000 0.758 369 L CB -0.407 41.578 42.059 -0.124 0.000 0.891 369 L HN 0.596 nan 8.230 nan 0.000 0.433 370 E N 0.212 120.446 120.200 0.057 0.000 2.110 370 E HA -0.226 4.111 4.350 -0.020 0.000 0.193 370 E C 2.058 178.677 176.600 0.032 0.000 0.988 370 E CA 1.301 57.771 56.400 0.117 0.000 0.804 370 E CB -0.042 29.729 29.700 0.120 0.000 0.745 370 E HN 0.532 nan 8.360 nan 0.000 0.458 371 K N 0.231 120.619 120.400 -0.020 0.000 2.029 371 K HA -0.037 4.270 4.320 -0.020 0.000 0.205 371 K C 2.099 178.625 176.600 -0.124 0.000 1.042 371 K CA 1.580 57.851 56.287 -0.027 0.000 0.949 371 K CB -0.236 32.279 32.500 0.026 0.000 0.740 371 K HN -0.098 nan 8.250 nan 0.000 0.442 372 T N 1.368 115.714 114.554 -0.347 0.000 2.699 372 T HA -0.181 4.157 4.350 -0.020 0.000 0.268 372 T C 2.003 176.531 174.700 -0.288 0.000 1.036 372 T CA 1.536 63.253 62.100 -0.637 0.000 1.147 372 T CB -0.520 67.807 68.868 -0.901 0.000 0.862 372 T HN 0.466 nan 8.240 nan 0.000 0.446 373 A N 0.021 122.711 122.820 -0.218 0.000 2.024 373 A HA -0.115 4.193 4.320 -0.020 0.000 0.220 373 A C 2.223 179.786 177.584 -0.036 0.000 1.164 373 A CA 1.306 53.257 52.037 -0.144 0.000 0.643 373 A CB -0.856 18.047 19.000 -0.161 0.000 0.806 373 A HN 0.630 nan 8.150 nan 0.000 0.451 374 C N -0.540 118.746 119.300 -0.024 0.000 2.881 374 C HA 0.336 4.784 4.460 -0.020 0.000 0.290 374 C C 0.629 175.646 174.990 0.045 0.000 1.362 374 C CA -0.628 58.397 59.018 0.013 0.000 1.757 374 C CB -1.364 26.381 27.740 0.007 0.000 2.265 374 C HN 0.636 nan 8.230 nan 0.000 0.600 375 Q N 2.186 122.015 119.800 0.048 0.000 2.297 375 Q HA 0.196 4.524 4.340 -0.020 0.000 0.267 375 Q C -0.124 176.040 176.000 0.273 0.000 1.006 375 Q CA 0.982 56.837 55.803 0.088 0.000 0.896 375 Q CB 0.341 29.009 28.738 -0.117 0.000 1.186 375 Q HN 0.554 nan 8.270 nan 0.000 0.392 376 E N 2.716 123.044 120.200 0.214 0.000 2.331 376 E HA 0.415 4.753 4.350 -0.020 0.000 0.272 376 E C -1.279 175.530 176.600 0.349 0.000 1.036 376 E CA -0.150 56.372 56.400 0.204 0.000 0.864 376 E CB 0.469 30.216 29.700 0.077 0.000 1.035 376 E HN 0.576 nan 8.360 nan 0.000 0.408 377 Y N -0.368 119.949 120.300 0.028 0.000 2.741 377 Y HA 0.513 5.051 4.550 -0.020 0.000 0.339 377 Y C -1.303 174.489 175.900 -0.180 0.000 1.226 377 Y CA -1.209 56.877 58.100 -0.025 0.000 1.072 377 Y CB 0.536 39.007 38.460 0.018 0.000 1.331 377 Y HN 0.373 nan 8.280 nan 0.000 0.453 378 S N 0.112 115.684 115.700 -0.214 0.000 2.599 378 S HA 0.570 5.028 4.470 -0.020 0.000 0.294 378 S C 0.099 174.597 174.600 -0.170 0.000 1.094 378 S CA -0.194 57.830 58.200 -0.294 0.000 0.931 378 S CB 1.404 64.524 63.200 -0.134 0.000 1.093 378 S HN 1.758 nan 8.310 nan 0.000 0.488 379 V N -0.200 119.616 119.914 -0.163 0.000 3.573 379 V HA 0.216 4.324 4.120 -0.020 0.000 0.270 379 V C 0.933 177.132 176.094 0.174 0.000 1.221 379 V CA 0.495 62.846 62.300 0.085 0.000 1.163 379 V CB -2.058 29.820 31.823 0.090 0.000 0.847 379 V HN 0.958 nan 8.190 nan 0.000 0.468 380 T N -0.075 114.525 114.554 0.076 0.000 2.898 380 T HA 0.315 4.653 4.350 -0.020 0.000 0.301 380 T C 0.159 174.878 174.700 0.032 0.000 1.049 380 T CA -0.559 61.582 62.100 0.069 0.000 1.095 380 T CB 0.675 69.572 68.868 0.048 0.000 0.976 380 T HN 0.661 nan 8.240 nan 0.000 0.539 381 E N 0.676 120.869 120.200 -0.011 0.000 2.458 381 E HA 0.111 4.449 4.350 -0.020 0.000 0.264 381 E C -0.634 175.861 176.600 -0.174 0.000 1.097 381 E CA -0.254 56.014 56.400 -0.220 0.000 0.973 381 E CB -0.105 29.346 29.700 -0.417 0.000 0.963 381 E HN 0.644 nan 8.360 nan 0.000 0.451 382 F N -0.252 119.627 119.950 -0.119 0.000 2.267 382 F HA -0.187 4.327 4.527 -0.022 0.000 0.352 382 F C 0.291 175.998 175.800 -0.155 0.000 1.111 382 F CA 0.348 58.179 58.000 -0.283 0.000 1.207 382 F CB -1.295 37.328 39.000 -0.629 0.000 1.743 382 F HN 0.328 nan 8.300 nan 0.000 0.776 383 Q N 4.466 124.280 119.800 0.025 0.000 2.311 383 Q HA 0.112 4.440 4.340 -0.020 0.000 0.272 383 Q C -1.089 174.899 176.000 -0.020 0.000 1.012 383 Q CA -1.204 54.503 55.803 -0.161 0.000 0.891 383 Q CB 0.770 29.131 28.738 -0.627 0.000 1.201 383 Q HN 0.230 nan 8.270 nan 0.000 0.391 384 P HA -0.121 nan 4.420 nan 0.000 0.217 384 P C 0.287 177.601 177.300 0.025 0.000 1.150 384 P CA 1.087 64.244 63.100 0.094 0.000 0.832 384 P CB 0.283 32.026 31.700 0.071 0.000 0.787 385 L N -3.223 117.937 121.223 -0.103 0.000 2.393 385 L HA 0.669 4.997 4.340 -0.020 0.000 0.260 385 L C -1.369 175.355 176.870 -0.243 0.000 1.002 385 L CA -1.663 53.104 54.840 -0.122 0.000 0.818 385 L CB 1.522 43.510 42.059 -0.118 0.000 1.369 385 L HN -0.262 nan 8.230 nan 0.000 0.412 386 Y N 1.106 121.422 120.300 0.026 0.000 2.570 386 Y HA 0.665 5.203 4.550 -0.019 0.000 0.345 386 Y C -1.159 174.684 175.900 -0.095 0.000 1.014 386 Y CA -0.442 57.729 58.100 0.119 0.000 1.063 386 Y CB 2.108 40.642 38.460 0.124 0.000 1.272 386 Y HN 0.499 nan 8.280 nan 0.000 0.477 387 Y N 0.629 121.140 120.300 0.351 0.000 2.341 387 Y HA 0.559 5.097 4.550 -0.021 0.000 0.337 387 Y C -0.475 175.550 175.900 0.209 0.000 1.014 387 Y CA -1.067 57.149 58.100 0.193 0.000 1.111 387 Y CB 1.520 40.063 38.460 0.137 0.000 1.194 387 Y HN 0.209 nan 8.280 nan 0.000 0.462 388 V N 3.866 123.949 119.914 0.282 0.000 2.394 388 V HA 0.678 4.786 4.120 -0.020 0.000 0.282 388 V C 0.096 176.301 176.094 0.185 0.000 1.031 388 V CA -0.926 61.499 62.300 0.209 0.000 0.881 388 V CB 0.937 32.827 31.823 0.112 0.000 0.982 388 V HN 0.873 nan 8.190 nan 0.000 0.451 389 A N 3.020 125.949 122.820 0.182 0.000 2.306 389 A HA 0.618 4.926 4.320 -0.020 0.000 0.314 389 A C 0.946 178.507 177.584 -0.038 0.000 1.164 389 A CA -0.356 51.721 52.037 0.067 0.000 0.822 389 A CB 0.926 19.947 19.000 0.035 0.000 1.130 389 A HN 0.822 nan 8.150 nan 0.000 0.496 390 E N 0.872 121.033 120.200 -0.065 0.000 2.051 390 E HA -0.051 4.286 4.350 -0.020 0.000 0.192 390 E C 0.673 177.165 176.600 -0.179 0.000 0.991 390 E CA 1.870 58.213 56.400 -0.094 0.000 0.799 390 E CB -0.007 29.649 29.700 -0.072 0.000 0.748 390 E HN 0.891 nan 8.360 nan 0.000 0.449 391 S N -3.016 112.541 115.700 -0.238 0.000 2.636 391 S HA 0.241 4.699 4.470 -0.020 0.000 0.266 391 S C 0.171 174.556 174.600 -0.358 0.000 1.147 391 S CA -0.611 57.361 58.200 -0.380 0.000 0.815 391 S CB -0.343 62.698 63.200 -0.264 0.000 1.119 391 S HN -0.061 nan 8.310 nan 0.000 0.470 392 F N 1.499 121.266 119.950 -0.305 0.000 2.234 392 F HA 0.089 4.607 4.527 -0.016 0.000 0.299 392 F C 3.038 178.659 175.800 -0.299 0.000 1.087 392 F CA 1.194 58.944 58.000 -0.416 0.000 1.340 392 F CB -0.988 37.907 39.000 -0.175 0.000 1.031 392 F HN 0.749 nan 8.300 nan 0.000 0.500 393 S N -0.253 115.450 115.700 0.006 0.000 2.368 393 S HA -0.215 4.243 4.470 -0.020 0.000 0.224 393 S C 1.948 176.535 174.600 -0.022 0.000 1.029 393 S CA 1.699 59.908 58.200 0.016 0.000 0.988 393 S CB -0.490 62.716 63.200 0.011 0.000 0.838 393 S HN 0.394 nan 8.310 nan 0.000 0.462 394 D N 0.844 121.202 120.400 -0.069 0.000 2.084 394 D HA 0.019 4.646 4.640 -0.020 0.000 0.196 394 D C 2.164 178.428 176.300 -0.060 0.000 0.985 394 D CA 1.481 55.448 54.000 -0.055 0.000 0.826 394 D CB -0.516 40.242 40.800 -0.070 0.000 0.978 394 D HN 0.456 nan 8.370 nan 0.000 0.456 395 A N 0.689 123.410 122.820 -0.165 0.000 1.892 395 A HA -0.294 4.014 4.320 -0.020 0.000 0.218 395 A C 2.113 179.681 177.584 -0.027 0.000 1.188 395 A CA 2.263 54.162 52.037 -0.229 0.000 0.631 395 A CB -0.872 17.689 19.000 -0.732 0.000 0.822 395 A HN 0.327 nan 8.150 nan 0.000 0.447 396 K N -0.416 119.995 120.400 0.019 0.000 2.020 396 K HA -0.224 4.084 4.320 -0.020 0.000 0.212 396 K C 1.890 178.600 176.600 0.183 0.000 1.050 396 K CA 1.799 58.261 56.287 0.292 0.000 0.929 396 K CB -0.222 32.418 32.500 0.233 0.000 0.714 396 K HN 0.501 nan 8.250 nan 0.000 0.443 397 E N 0.914 121.176 120.200 0.104 0.000 2.118 397 E HA -0.204 4.133 4.350 -0.020 0.000 0.195 397 E C 1.978 178.640 176.600 0.102 0.000 0.992 397 E CA 1.286 57.738 56.400 0.086 0.000 0.804 397 E CB -0.086 29.645 29.700 0.053 0.000 0.741 397 E HN 0.423 nan 8.360 nan 0.000 0.458 398 K N 0.613 121.073 120.400 0.101 0.000 2.097 398 K HA -0.089 4.219 4.320 -0.020 0.000 0.206 398 K C 2.297 179.005 176.600 0.181 0.000 1.049 398 K CA 1.070 57.428 56.287 0.118 0.000 0.933 398 K CB -0.103 32.449 32.500 0.087 0.000 0.717 398 K HN -0.041 nan 8.250 nan 0.000 0.442 399 V N 1.115 121.156 119.914 0.211 0.000 2.358 399 V HA -0.235 3.873 4.120 -0.020 0.000 0.246 399 V C 2.353 178.586 176.094 0.232 0.000 1.047 399 V CA 1.583 64.031 62.300 0.247 0.000 1.035 399 V CB -0.461 31.516 31.823 0.257 0.000 0.658 399 V HN 0.283 nan 8.190 nan 0.000 0.452 400 R N -0.246 120.354 120.500 0.167 0.000 2.080 400 R HA -0.183 4.144 4.340 -0.020 0.000 0.236 400 R C 2.495 178.860 176.300 0.107 0.000 1.137 400 R CA 2.255 58.424 56.100 0.115 0.000 0.943 400 R CB -0.600 29.752 30.300 0.087 0.000 0.846 400 R HN 0.516 nan 8.270 nan 0.000 0.431 401 T N 0.442 115.067 114.554 0.119 0.000 2.684 401 T HA -0.202 4.135 4.350 -0.020 0.000 0.267 401 T C 1.354 176.124 174.700 0.117 0.000 1.036 401 T CA 1.659 63.819 62.100 0.099 0.000 1.148 401 T CB -0.374 68.556 68.868 0.104 0.000 0.863 401 T HN 0.274 nan 8.240 nan 0.000 0.436 402 F N 2.041 122.021 119.950 0.051 0.000 2.134 402 F HA 0.012 4.527 4.527 -0.020 0.000 0.299 402 F C 2.399 178.225 175.800 0.045 0.000 1.097 402 F CA 0.963 59.000 58.000 0.063 0.000 1.264 402 F CB -0.562 38.491 39.000 0.089 0.000 1.001 402 F HN 0.138 nan 8.300 nan 0.000 0.479 403 A N 0.583 123.466 122.820 0.105 0.000 1.978 403 A HA -0.110 4.198 4.320 -0.020 0.000 0.220 403 A C 2.380 179.861 177.584 -0.172 0.000 1.170 403 A CA 1.648 53.669 52.037 -0.027 0.000 0.636 403 A CB -1.565 17.472 19.000 0.062 0.000 0.810 403 A HN 0.522 nan 8.150 nan 0.000 0.448 404 A N -0.373 122.372 122.820 -0.125 0.000 2.070 404 A HA -0.082 4.225 4.320 -0.020 0.000 0.220 404 A C 2.281 179.740 177.584 -0.209 0.000 1.159 404 A CA 2.255 54.212 52.037 -0.133 0.000 0.656 404 A CB -1.124 17.833 19.000 -0.072 0.000 0.800 404 A HN 0.835 nan 8.150 nan 0.000 0.453 405 T N -2.416 111.954 114.554 -0.307 0.000 3.100 405 T HA 0.291 4.628 4.350 -0.020 0.000 0.253 405 T C 0.599 174.973 174.700 -0.544 0.000 1.118 405 T CA -0.131 61.759 62.100 -0.349 0.000 1.058 405 T CB -0.516 68.153 68.868 -0.331 0.000 0.953 405 T HN 0.294 nan 8.240 nan 0.000 0.515 406 I N 3.331 123.517 120.570 -0.639 0.000 2.452 406 I HA 0.241 4.399 4.170 -0.020 0.000 0.287 406 I C -2.306 173.469 176.117 -0.569 0.000 1.079 406 I CA -2.466 58.318 61.300 -0.860 0.000 1.387 406 I CB 0.788 38.446 38.000 -0.569 0.000 1.404 406 I HN 0.003 nan 8.210 nan 0.000 0.522 407 P HA 0.197 nan 4.420 nan 0.000 0.273 407 P C -1.183 175.936 177.300 -0.302 0.000 1.319 407 P CA -0.062 62.836 63.100 -0.337 0.000 0.885 407 P CB 0.156 31.712 31.700 -0.241 0.000 1.015 408 R N 4.368 124.669 120.500 -0.332 0.000 2.584 408 R HA 0.338 4.666 4.340 -0.020 0.000 0.276 408 R C -2.463 173.517 176.300 -0.533 0.000 1.046 408 R CA -1.986 53.831 56.100 -0.473 0.000 0.906 408 R CB 1.263 31.228 30.300 -0.558 0.000 1.215 408 R HN 0.089 nan 8.270 nan 0.000 0.449 409 P HA -0.069 nan 4.420 nan 0.000 0.250 409 P C -0.800 176.286 177.300 -0.356 0.000 1.239 409 P CA 0.823 63.666 63.100 -0.427 0.000 0.756 409 P CB -0.198 31.333 31.700 -0.282 0.000 1.013 410 F N -3.586 116.269 119.950 -0.158 0.000 2.978 410 F HA 0.535 5.050 4.527 -0.021 0.000 0.324 410 F C -1.013 174.723 175.800 -0.106 0.000 1.157 410 F CA -1.769 56.156 58.000 -0.126 0.000 0.879 410 F CB -0.021 38.874 39.000 -0.175 0.000 1.364 410 F HN -0.216 nan 8.300 nan 0.000 0.465 411 S N 0.660 116.536 115.700 0.293 0.000 2.607 411 S HA 0.939 5.396 4.470 -0.020 0.000 0.303 411 S C -0.850 173.844 174.600 0.158 0.000 1.086 411 S CA -0.089 58.202 58.200 0.151 0.000 0.995 411 S CB 1.722 64.956 63.200 0.056 0.000 1.084 411 S HN 1.867 nan 8.310 nan 0.000 0.507 412 V N -0.927 119.023 119.914 0.061 0.000 3.046 412 V HA 0.913 5.020 4.120 -0.020 0.000 0.316 412 V C -0.508 175.573 176.094 -0.022 0.000 1.104 412 V CA -1.082 61.216 62.300 -0.004 0.000 1.006 412 V CB 1.661 33.433 31.823 -0.086 0.000 1.058 412 V HN 1.327 nan 8.190 nan 0.000 0.440 413 R N 1.509 121.993 120.500 -0.028 0.000 2.604 413 R HA 0.393 4.721 4.340 -0.020 0.000 0.261 413 R C -2.535 173.763 176.300 -0.004 0.000 1.080 413 R CA -0.599 55.492 56.100 -0.014 0.000 0.917 413 R CB 2.069 32.365 30.300 -0.007 0.000 1.252 413 R HN 0.929 nan 8.270 nan 0.000 0.456 414 Y N 2.178 122.385 120.300 -0.156 0.000 2.308 414 Y HA 0.306 4.844 4.550 -0.020 0.000 0.329 414 Y C -0.708 175.126 175.900 -0.111 0.000 1.111 414 Y CA -0.419 57.559 58.100 -0.203 0.000 1.179 414 Y CB 1.394 39.678 38.460 -0.293 0.000 1.201 414 Y HN 0.635 nan 8.280 nan 0.000 0.483 415 D N 8.250 128.205 120.400 -0.742 0.000 2.454 415 D HA 0.284 4.912 4.640 -0.020 0.000 0.225 415 D C -1.996 173.798 176.300 -0.842 0.000 1.081 415 D CA -2.629 51.059 54.000 -0.519 0.000 0.864 415 D CB 1.629 42.275 40.800 -0.257 0.000 1.040 415 D HN 0.340 nan 8.370 nan 0.000 0.517 416 P HA -0.144 nan 4.420 nan 0.000 0.223 416 P C 0.972 178.103 177.300 -0.281 0.000 1.151 416 P CA 0.736 63.604 63.100 -0.388 0.000 0.787 416 P CB 0.275 31.849 31.700 -0.211 0.000 0.788 417 Y N 1.464 121.663 120.300 -0.167 0.000 2.133 417 Y HA -0.119 4.419 4.550 -0.020 0.000 0.287 417 Y C 2.748 178.591 175.900 -0.095 0.000 1.134 417 Y CA 2.387 60.429 58.100 -0.098 0.000 1.133 417 Y CB -1.382 37.029 38.460 -0.082 0.000 0.987 417 Y HN 0.083 nan 8.280 nan 0.000 0.502 418 T N -3.175 111.397 114.554 0.030 0.000 3.081 418 T HA 0.046 4.384 4.350 -0.020 0.000 0.250 418 T C 0.626 175.301 174.700 -0.042 0.000 1.100 418 T CA 0.304 62.398 62.100 -0.010 0.000 1.038 418 T CB -0.144 68.712 68.868 -0.021 0.000 0.962 418 T HN 0.358 nan 8.240 nan 0.000 0.516 419 Q N 0.730 120.442 119.800 -0.147 0.000 2.468 419 Q HA -0.160 4.167 4.340 -0.020 0.000 0.289 419 Q C -0.640 175.432 176.000 0.120 0.000 1.299 419 Q CA 0.450 56.228 55.803 -0.041 0.000 0.838 419 Q CB -1.123 27.714 28.738 0.165 0.000 1.195 419 Q HN 0.665 nan 8.270 nan 0.000 0.456 420 R N -0.651 119.802 120.500 -0.079 0.000 2.795 420 R HA 0.612 4.940 4.340 -0.020 0.000 0.275 420 R C -0.471 175.847 176.300 0.031 0.000 0.981 420 R CA -0.969 55.205 56.100 0.124 0.000 0.917 420 R CB 1.883 32.240 30.300 0.094 0.000 1.202 420 R HN -0.068 nan 8.270 nan 0.000 0.469 421 V N 1.761 121.779 119.914 0.172 0.000 2.530 421 V HA 0.090 4.198 4.120 -0.020 0.000 0.282 421 V C 0.292 176.431 176.094 0.075 0.000 1.048 421 V CA -0.037 62.314 62.300 0.085 0.000 0.997 421 V CB 1.202 33.111 31.823 0.143 0.000 0.987 421 V HN 0.667 nan 8.190 nan 0.000 0.477 422 E N 3.180 123.384 120.200 0.007 0.000 2.146 422 E HA 0.395 4.733 4.350 -0.020 0.000 0.282 422 E C -1.143 175.433 176.600 -0.040 0.000 0.989 422 E CA -0.437 55.956 56.400 -0.011 0.000 0.799 422 E CB 1.549 31.236 29.700 -0.022 0.000 1.088 422 E HN 0.515 nan 8.360 nan 0.000 0.397 423 V N 6.817 126.676 119.914 -0.091 0.000 2.288 423 V HA 0.215 4.323 4.120 -0.020 0.000 0.266 423 V C -0.429 175.598 176.094 -0.112 0.000 1.048 423 V CA -0.551 61.634 62.300 -0.192 0.000 0.842 423 V CB -0.167 31.388 31.823 -0.446 0.000 1.064 423 V HN 0.480 nan 8.190 nan 0.000 0.472 424 L N 2.777 123.984 121.223 -0.027 0.000 2.334 424 L HA 0.625 4.953 4.340 -0.020 0.000 0.275 424 L C 0.068 176.989 176.870 0.085 0.000 1.036 424 L CA -0.582 54.271 54.840 0.022 0.000 0.807 424 L CB 0.533 42.605 42.059 0.021 0.000 1.231 424 L HN 0.319 nan 8.230 nan 0.000 0.438 425 D N 0.664 121.127 120.400 0.104 0.000 2.382 425 D HA 0.083 4.711 4.640 -0.020 0.000 0.240 425 D C -0.018 176.342 176.300 0.100 0.000 1.146 425 D CA 0.148 54.236 54.000 0.147 0.000 0.897 425 D CB 0.256 41.139 40.800 0.139 0.000 1.197 425 D HN 0.547 nan 8.370 nan 0.000 0.432 426 N N 0.535 119.288 118.700 0.088 0.000 2.151 426 N HA -0.067 4.661 4.740 -0.020 0.000 0.265 426 N C -0.151 175.372 175.510 0.022 0.000 1.254 426 N CA 0.654 53.723 53.050 0.031 0.000 0.823 426 N CB 0.420 38.904 38.487 -0.004 0.000 1.061 426 N HN 0.244 nan 8.380 nan 0.000 0.472 427 T N 0.000 114.560 114.554 0.009 0.000 3.816 427 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 427 T CA 0.000 62.104 62.100 0.007 0.000 1.349 427 T CB 0.000 68.873 68.868 0.009 0.000 0.612 427 T HN 0.000 nan 8.240 nan 0.000 0.658