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 1fj9_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLWG DATA SEQUENCE IAGSXXXXXX XXKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.039 0.000 1.280 9 N CA 0.000 53.068 53.050 0.030 0.000 0.885 9 N CB 0.000 38.507 38.487 0.033 0.000 1.341 10 I N 3.270 123.863 120.570 0.039 0.000 2.598 10 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 10 I C -0.823 175.339 176.117 0.075 0.000 1.140 10 I CA 0.180 61.510 61.300 0.049 0.000 1.420 10 I CB 0.480 38.506 38.000 0.043 0.000 1.387 10 I HN 0.285 nan 8.210 nan 0.000 0.553 11 V N 7.291 127.265 119.914 0.100 0.000 2.407 11 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 11 V C 0.263 176.491 176.094 0.224 0.000 1.018 11 V CA -0.585 61.812 62.300 0.161 0.000 0.842 11 V CB 1.347 33.288 31.823 0.195 0.000 0.996 11 V HN 0.860 nan 8.190 nan 0.000 0.426 12 T N 2.327 117.006 114.554 0.209 0.000 2.899 12 T HA 0.349 4.699 4.350 -0.000 0.000 0.284 12 T C 1.165 176.011 174.700 0.242 0.000 1.004 12 T CA -0.583 61.648 62.100 0.219 0.000 1.043 12 T CB 1.328 70.274 68.868 0.129 0.000 1.013 12 T HN 0.355 nan 8.240 nan 0.000 0.518 13 L N 1.020 122.307 121.223 0.107 0.000 2.131 13 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 13 L C 2.259 179.084 176.870 -0.075 0.000 1.092 13 L CA 2.059 56.703 54.840 -0.327 0.000 0.759 13 L CB -1.663 40.034 42.059 -0.603 0.000 0.903 13 L HN 0.934 nan 8.230 nan 0.000 0.435 14 T N -0.246 114.315 114.554 0.012 0.000 2.708 14 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 14 T C 1.963 176.688 174.700 0.042 0.000 1.037 14 T CA 1.619 63.728 62.100 0.015 0.000 1.146 14 T CB -0.188 68.693 68.868 0.023 0.000 0.865 14 T HN 0.347 nan 8.240 nan 0.000 0.435 15 R N -0.292 120.258 120.500 0.084 0.000 2.081 15 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 15 R C 2.286 178.645 176.300 0.100 0.000 1.131 15 R CA 1.317 57.467 56.100 0.083 0.000 0.960 15 R CB -0.494 29.868 30.300 0.102 0.000 0.856 15 R HN 0.418 nan 8.270 nan 0.000 0.436 16 F N 1.289 121.264 119.950 0.043 0.000 2.065 16 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 16 F C 2.147 177.954 175.800 0.011 0.000 1.112 16 F CA 2.162 60.206 58.000 0.072 0.000 1.212 16 F CB -0.495 38.622 39.000 0.195 0.000 0.975 16 F HN -0.055 nan 8.300 nan 0.000 0.476 17 V N -0.955 118.996 119.914 0.062 0.000 2.427 17 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 17 V C 2.227 178.250 176.094 -0.118 0.000 1.051 17 V CA 1.791 64.053 62.300 -0.063 0.000 1.048 17 V CB -1.067 30.744 31.823 -0.019 0.000 0.666 17 V HN 0.539 nan 8.190 nan 0.000 0.456 18 M N 1.117 120.673 119.600 -0.074 0.000 2.117 18 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 18 M C 1.952 178.199 176.300 -0.090 0.000 1.065 18 M CA 2.331 57.592 55.300 -0.065 0.000 1.114 18 M CB -0.785 31.795 32.600 -0.034 0.000 1.361 18 M HN 0.513 nan 8.290 nan 0.000 0.408 19 E N 0.072 120.198 120.200 -0.124 0.000 2.047 19 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 19 E C 1.893 178.385 176.600 -0.179 0.000 0.987 19 E CA 1.477 57.794 56.400 -0.137 0.000 0.799 19 E CB -0.223 29.392 29.700 -0.142 0.000 0.752 19 E HN 0.477 nan 8.360 nan 0.000 0.449 20 E N -0.208 119.815 120.200 -0.295 0.000 2.058 20 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 20 E C 2.104 178.623 176.600 -0.135 0.000 0.997 20 E CA 1.240 57.486 56.400 -0.256 0.000 0.801 20 E CB -0.911 28.582 29.700 -0.345 0.000 0.746 20 E HN 0.422 nan 8.360 nan 0.000 0.450 21 G N 1.579 110.310 108.800 -0.115 0.000 2.469 21 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 21 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 21 G C 1.710 176.582 174.900 -0.048 0.000 1.150 21 G CA 0.862 45.922 45.100 -0.065 0.000 0.763 21 G HN 0.176 nan 8.290 nan 0.000 0.561 22 R N 0.308 120.775 120.500 -0.056 0.000 2.066 22 R HA -0.004 4.335 4.340 -0.000 0.000 0.232 22 R C 2.686 178.964 176.300 -0.036 0.000 1.131 22 R CA 1.283 57.360 56.100 -0.040 0.000 0.955 22 R CB -0.326 29.950 30.300 -0.040 0.000 0.851 22 R HN 0.330 nan 8.270 nan 0.000 0.432 23 K N 0.365 120.735 120.400 -0.050 0.000 2.103 23 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 23 K C 1.939 178.524 176.600 -0.024 0.000 1.048 23 K CA 1.573 57.837 56.287 -0.039 0.000 0.930 23 K CB -0.093 32.376 32.500 -0.053 0.000 0.716 23 K HN 0.144 nan 8.250 nan 0.000 0.444 24 A N 0.647 123.452 122.820 -0.025 0.000 2.169 24 A HA 0.006 4.326 4.320 -0.000 0.000 0.212 24 A C 0.254 177.838 177.584 0.001 0.000 1.153 24 A CA 0.147 52.180 52.037 -0.007 0.000 0.756 24 A CB -0.116 18.882 19.000 -0.004 0.000 0.813 24 A HN 0.307 nan 8.150 nan 0.000 0.471 25 R N -1.272 119.225 120.500 -0.005 0.000 3.423 25 R HA -0.149 4.191 4.340 -0.000 0.000 0.271 25 R C 0.616 176.922 176.300 0.010 0.000 1.093 25 R CA 0.244 56.344 56.100 0.000 0.000 0.730 25 R CB -2.473 27.829 30.300 0.003 0.000 1.190 25 R HN 0.613 nan 8.270 nan 0.000 0.437 26 G N -0.030 108.777 108.800 0.011 0.000 2.606 26 G HA2 0.211 4.171 3.960 -0.000 0.000 0.252 26 G HA3 0.211 4.171 3.960 -0.000 0.000 0.252 26 G C 1.221 176.136 174.900 0.025 0.000 1.206 26 G CA 0.148 45.265 45.100 0.029 0.000 0.861 26 G HN 0.278 nan 8.290 nan 0.000 0.561 27 T N -2.500 112.077 114.554 0.039 0.000 3.113 27 T HA 0.287 4.636 4.350 -0.000 0.000 0.263 27 T C 1.768 176.484 174.700 0.027 0.000 1.143 27 T CA 1.056 63.175 62.100 0.031 0.000 1.090 27 T CB 0.040 68.930 68.868 0.037 0.000 0.922 27 T HN 2.049 nan 8.240 nan 0.000 0.521 28 G N 0.809 109.627 108.800 0.030 0.000 2.218 28 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 28 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 28 G C 0.612 175.530 174.900 0.030 0.000 0.994 28 G CA 0.474 45.583 45.100 0.016 0.000 0.637 28 G HN 0.540 nan 8.290 nan 0.000 0.505 29 E N -0.188 120.058 120.200 0.077 0.000 2.028 29 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 29 E C 2.430 179.077 176.600 0.079 0.000 0.988 29 E CA 1.414 57.888 56.400 0.124 0.000 0.799 29 E CB -0.166 29.665 29.700 0.217 0.000 0.755 29 E HN 0.589 nan 8.360 nan 0.000 0.447 30 M N 0.159 119.786 119.600 0.044 0.000 2.213 30 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 30 M C 1.958 178.155 176.300 -0.170 0.000 1.062 30 M CA 1.559 56.715 55.300 -0.240 0.000 1.105 30 M CB 0.019 32.447 32.600 -0.287 0.000 1.385 30 M HN 0.075 nan 8.290 nan 0.000 0.417 31 T N -0.045 114.458 114.554 -0.085 0.000 2.746 31 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 31 T C 1.613 176.266 174.700 -0.078 0.000 1.039 31 T CA 1.655 63.707 62.100 -0.079 0.000 1.142 31 T CB -0.221 68.616 68.868 -0.052 0.000 0.866 31 T HN 0.420 nan 8.240 nan 0.000 0.444 32 Q N 0.445 120.214 119.800 -0.052 0.000 2.167 32 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 32 Q C 2.047 178.009 176.000 -0.063 0.000 0.970 32 Q CA 0.843 56.620 55.803 -0.043 0.000 0.855 32 Q CB -0.495 28.236 28.738 -0.012 0.000 0.911 32 Q HN 0.418 nan 8.270 nan 0.000 0.438 33 L N -0.582 120.588 121.223 -0.089 0.000 2.056 33 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 33 L C 1.730 178.488 176.870 -0.188 0.000 1.078 33 L CA 1.688 56.451 54.840 -0.129 0.000 0.749 33 L CB -0.556 41.392 42.059 -0.186 0.000 0.901 33 L HN 0.331 nan 8.230 nan 0.000 0.433 34 L N -0.519 120.583 121.223 -0.202 0.000 2.141 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 34 L C 2.183 178.931 176.870 -0.202 0.000 1.094 34 L CA 1.368 56.069 54.840 -0.232 0.000 0.763 34 L CB -0.586 41.360 42.059 -0.188 0.000 0.908 34 L HN 0.442 nan 8.230 nan 0.000 0.437 35 N N -1.020 117.596 118.700 -0.140 0.000 2.216 35 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 35 N C 1.894 177.345 175.510 -0.098 0.000 1.017 35 N CA 1.063 54.052 53.050 -0.102 0.000 0.861 35 N CB 0.121 38.566 38.487 -0.069 0.000 0.986 35 N HN 0.166 nan 8.380 nan 0.000 0.428 36 S N 1.050 116.686 115.700 -0.107 0.000 2.387 36 S HA -0.010 4.460 4.470 -0.000 0.000 0.226 36 S C 1.788 176.302 174.600 -0.144 0.000 1.026 36 S CA 0.392 58.533 58.200 -0.098 0.000 0.972 36 S CB -0.164 62.989 63.200 -0.080 0.000 0.814 36 S HN 0.271 nan 8.310 nan 0.000 0.477 37 L N 1.401 122.490 121.223 -0.223 0.000 2.046 37 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 37 L C 2.548 179.268 176.870 -0.251 0.000 1.077 37 L CA 1.638 56.283 54.840 -0.326 0.000 0.747 37 L CB -1.341 40.393 42.059 -0.543 0.000 0.896 37 L HN 0.481 nan 8.230 nan 0.000 0.432 38 C N -0.385 118.795 119.300 -0.200 0.000 2.432 38 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 38 C C 2.835 177.866 174.990 0.069 0.000 1.249 38 C CA 1.646 60.617 59.018 -0.079 0.000 1.725 38 C CB -0.820 26.886 27.740 -0.057 0.000 2.028 38 C HN 0.592 nan 8.230 nan 0.000 0.477 39 T N 0.793 115.351 114.554 0.007 0.000 2.708 39 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 39 T C 2.110 176.815 174.700 0.008 0.000 1.037 39 T CA 1.794 63.903 62.100 0.014 0.000 1.146 39 T CB -0.593 68.265 68.868 -0.017 0.000 0.865 39 T HN 0.712 nan 8.240 nan 0.000 0.435 40 A N 0.951 123.751 122.820 -0.033 0.000 1.908 40 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 40 A C 2.578 180.173 177.584 0.019 0.000 1.181 40 A CA 1.606 53.619 52.037 -0.040 0.000 0.627 40 A CB -1.132 17.803 19.000 -0.108 0.000 0.818 40 A HN 0.359 nan 8.150 nan 0.000 0.445 41 V N 0.167 120.119 119.914 0.064 0.000 2.332 41 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 41 V C 2.468 178.717 176.094 0.258 0.000 1.055 41 V CA 2.412 64.836 62.300 0.205 0.000 1.038 41 V CB -0.644 31.303 31.823 0.207 0.000 0.651 41 V HN 0.561 nan 8.190 nan 0.000 0.450 42 K N 0.059 120.582 120.400 0.205 0.000 2.097 42 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 42 K C 2.285 178.892 176.600 0.013 0.000 1.050 42 K CA 1.330 57.672 56.287 0.093 0.000 0.938 42 K CB -0.352 32.154 32.500 0.010 0.000 0.718 42 K HN 0.478 nan 8.250 nan 0.000 0.442 43 A N 1.416 124.240 122.820 0.005 0.000 1.930 43 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 43 A C 2.079 179.625 177.584 -0.062 0.000 1.175 43 A CA 1.189 53.209 52.037 -0.030 0.000 0.627 43 A CB -0.462 18.523 19.000 -0.025 0.000 0.815 43 A HN 0.152 nan 8.150 nan 0.000 0.443 44 I N -1.198 119.331 120.570 -0.069 0.000 2.233 44 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 44 I C 2.792 178.688 176.117 -0.368 0.000 1.093 44 I CA 1.256 62.453 61.300 -0.171 0.000 1.380 44 I CB -0.338 37.593 38.000 -0.115 0.000 1.067 44 I HN 0.378 nan 8.210 nan 0.000 0.413 45 S N 0.434 115.905 115.700 -0.383 0.000 2.359 45 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 45 S C 2.131 176.601 174.600 -0.217 0.000 1.039 45 S CA 2.523 60.481 58.200 -0.404 0.000 1.042 45 S CB -0.438 62.753 63.200 -0.014 0.000 0.915 45 S HN 0.431 nan 8.310 nan 0.000 0.439 46 T N 1.918 116.394 114.554 -0.130 0.000 2.699 46 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 46 T C 2.000 176.640 174.700 -0.100 0.000 1.036 46 T CA 1.484 63.527 62.100 -0.095 0.000 1.147 46 T CB -0.718 68.106 68.868 -0.074 0.000 0.862 46 T HN 0.562 nan 8.240 nan 0.000 0.446 47 A N 0.818 123.567 122.820 -0.118 0.000 1.873 47 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 47 A C 2.593 180.115 177.584 -0.103 0.000 1.186 47 A CA 1.241 53.221 52.037 -0.095 0.000 0.616 47 A CB -0.976 17.970 19.000 -0.089 0.000 0.823 47 A HN 0.344 nan 8.150 nan 0.000 0.442 48 V N 0.060 119.868 119.914 -0.176 0.000 2.332 48 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 48 V C 2.493 178.534 176.094 -0.088 0.000 1.055 48 V CA 2.264 64.469 62.300 -0.158 0.000 1.038 48 V CB -0.837 30.803 31.823 -0.304 0.000 0.651 48 V HN 0.450 nan 8.190 nan 0.000 0.450 49 R N 0.032 120.478 120.500 -0.090 0.000 2.357 49 R HA 0.027 4.367 4.340 -0.000 0.000 0.202 49 R C 0.924 177.200 176.300 -0.040 0.000 1.047 49 R CA 0.146 56.216 56.100 -0.050 0.000 1.034 49 R CB -0.348 29.923 30.300 -0.047 0.000 0.875 49 R HN 0.300 nan 8.270 nan 0.000 0.473 50 K N -2.117 118.260 120.400 -0.038 0.000 3.339 50 K HA -0.173 4.147 4.320 -0.000 0.000 0.299 50 K C -0.372 176.213 176.600 -0.026 0.000 1.270 50 K CA 0.971 57.247 56.287 -0.019 0.000 0.875 50 K CB -2.533 29.959 32.500 -0.012 0.000 1.298 50 K HN 0.347 nan 8.250 nan 0.000 0.485 51 A N 0.179 122.973 122.820 -0.043 0.000 2.511 51 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 51 A C 1.639 179.182 177.584 -0.067 0.000 1.069 51 A CA 1.301 53.304 52.037 -0.056 0.000 0.763 51 A CB 0.028 18.990 19.000 -0.062 0.000 1.001 51 A HN 1.196 nan 8.150 nan 0.000 0.498 52 G N 1.455 110.195 108.800 -0.100 0.000 2.184 52 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 52 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 52 G C 0.788 175.643 174.900 -0.076 0.000 0.975 52 G CA 0.670 45.665 45.100 -0.176 0.000 0.642 52 G HN 1.281 nan 8.290 nan 0.000 0.536 53 I N 1.401 121.978 120.570 0.011 0.000 2.700 53 I HA 0.172 4.342 4.170 -0.000 0.000 0.261 53 I C 2.707 178.960 176.117 0.227 0.000 1.219 53 I CA 2.033 63.412 61.300 0.133 0.000 1.463 53 I CB -0.392 37.679 38.000 0.118 0.000 1.092 53 I HN 0.486 nan 8.210 nan 0.000 0.452 54 A N -0.845 122.057 122.820 0.137 0.000 1.972 54 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 54 A C 2.173 179.952 177.584 0.325 0.000 1.169 54 A CA 1.689 53.849 52.037 0.204 0.000 0.635 54 A CB -1.147 17.934 19.000 0.136 0.000 0.810 54 A HN 0.654 nan 8.150 nan 0.000 0.446 55 H N -1.309 117.829 119.070 0.113 0.000 2.521 55 H HA -0.019 4.537 4.556 -0.000 0.000 0.286 55 H C 1.962 177.335 175.328 0.075 0.000 1.034 55 H CA 0.422 56.517 56.048 0.078 0.000 1.278 55 H CB 0.103 29.891 29.762 0.044 0.000 1.386 55 H HN 0.333 nan 8.280 nan 0.000 0.567 56 L N 0.360 121.734 121.223 0.251 0.000 2.005 56 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 56 L C 1.131 177.978 176.870 -0.037 0.000 1.072 56 L CA 1.590 56.480 54.840 0.083 0.000 0.744 56 L CB -0.697 41.449 42.059 0.144 0.000 0.895 56 L HN 0.483 nan 8.230 nan 0.000 0.433 57 W N 1.229 122.552 121.300 0.039 0.000 3.314 57 W HA 0.192 4.852 4.660 -0.000 0.000 0.413 57 W C 0.935 177.467 176.519 0.022 0.000 1.007 57 W CA 0.227 57.587 57.345 0.025 0.000 1.881 57 W CB -0.890 28.582 29.460 0.021 0.000 0.928 57 W HN 0.488 nan 8.180 nan 0.000 0.818 58 G N 2.063 110.930 108.800 0.112 0.000 2.396 58 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.288 58 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.288 58 G C 0.773 175.717 174.900 0.074 0.000 0.926 58 G CA 0.356 45.491 45.100 0.057 0.000 1.211 58 G HN 0.535 nan 8.290 nan 0.000 0.496 59 I N -0.816 119.817 120.570 0.104 0.000 2.756 59 I HA 0.186 4.356 4.170 -0.000 0.000 0.262 59 I C 1.943 178.072 176.117 0.020 0.000 1.225 59 I CA 1.469 62.822 61.300 0.089 0.000 1.472 59 I CB 0.060 38.147 38.000 0.145 0.000 1.094 59 I HN 0.460 nan 8.210 nan 0.000 0.454 60 A N -0.198 122.593 122.820 -0.048 0.000 2.676 60 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 60 A C 1.123 178.665 177.584 -0.070 0.000 1.132 60 A CA 0.289 52.273 52.037 -0.089 0.000 0.972 60 A CB -0.093 18.784 19.000 -0.206 0.000 1.197 60 A HN 0.590 nan 8.150 nan 0.000 0.524 61 G N -1.045 107.734 108.800 -0.035 0.000 2.279 61 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 61 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 61 G C 0.314 175.196 174.900 -0.031 0.000 1.015 61 G CA 0.340 45.423 45.100 -0.028 0.000 0.621 61 G HN 1.285 nan 8.290 nan 0.000 0.506 72 K N 2.970 123.372 120.400 0.004 0.000 2.397 72 K HA 0.033 4.352 4.320 -0.000 0.000 0.265 72 K C 1.215 177.824 176.600 0.014 0.000 0.982 72 K CA -0.161 56.134 56.287 0.012 0.000 0.931 72 K CB 0.316 32.825 32.500 0.014 0.000 0.943 72 K HN 0.487 nan 8.250 nan 0.000 0.501 73 L N 1.379 122.612 121.223 0.017 0.000 2.191 73 L HA -0.227 4.112 4.340 -0.000 0.000 0.212 73 L C 1.698 178.582 176.870 0.022 0.000 1.103 73 L CA 1.398 56.245 54.840 0.012 0.000 0.769 73 L CB -0.528 41.536 42.059 0.009 0.000 0.908 73 L HN 0.819 nan 8.230 nan 0.000 0.438 74 D N 0.172 120.590 120.400 0.029 0.000 2.097 74 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 74 D C 2.060 178.383 176.300 0.038 0.000 0.984 74 D CA 1.784 55.806 54.000 0.038 0.000 0.826 74 D CB -0.765 40.054 40.800 0.031 0.000 0.973 74 D HN 0.367 nan 8.370 nan 0.000 0.460 75 V N -0.460 119.470 119.914 0.027 0.000 2.453 75 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 75 V C 2.616 178.727 176.094 0.029 0.000 1.048 75 V CA 1.054 63.370 62.300 0.027 0.000 1.049 75 V CB -0.997 30.836 31.823 0.017 0.000 0.672 75 V HN 0.116 nan 8.190 nan 0.000 0.457 76 L N 1.536 122.771 121.223 0.020 0.000 2.027 76 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 76 L C 2.574 179.453 176.870 0.015 0.000 1.074 76 L CA 2.472 57.319 54.840 0.012 0.000 0.745 76 L CB -1.115 40.944 42.059 0.000 0.000 0.898 76 L HN 0.354 nan 8.230 nan 0.000 0.433 77 S N 0.019 115.734 115.700 0.025 0.000 2.370 77 S HA -0.217 4.252 4.470 -0.000 0.000 0.226 77 S C 1.822 176.458 174.600 0.061 0.000 1.033 77 S CA 1.562 59.785 58.200 0.038 0.000 1.011 77 S CB -0.654 62.586 63.200 0.066 0.000 0.852 77 S HN 0.660 nan 8.310 nan 0.000 0.457 78 N N 1.555 120.312 118.700 0.094 0.000 2.084 78 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 78 N C 1.186 176.757 175.510 0.101 0.000 1.030 78 N CA 1.677 54.821 53.050 0.156 0.000 0.849 78 N CB -0.295 38.273 38.487 0.135 0.000 1.012 78 N HN 0.204 nan 8.380 nan 0.000 0.423 79 D N 0.100 120.533 120.400 0.056 0.000 2.144 79 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 79 D C 2.038 178.340 176.300 0.003 0.000 0.984 79 D CA 0.584 54.603 54.000 0.032 0.000 0.834 79 D CB -0.248 40.565 40.800 0.021 0.000 0.955 79 D HN 0.339 nan 8.370 nan 0.000 0.465 80 L N 0.441 121.657 121.223 -0.012 0.000 1.976 80 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 80 L C 2.632 179.453 176.870 -0.083 0.000 1.071 80 L CA 0.834 55.651 54.840 -0.037 0.000 0.746 80 L CB -0.451 41.587 42.059 -0.035 0.000 0.890 80 L HN -0.066 nan 8.230 nan 0.000 0.432 81 V N 0.101 119.929 119.914 -0.143 0.000 2.252 81 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 81 V C 2.426 178.359 176.094 -0.267 0.000 1.056 81 V CA 1.771 63.879 62.300 -0.320 0.000 1.022 81 V CB -0.508 30.905 31.823 -0.683 0.000 0.641 81 V HN 0.277 nan 8.190 nan 0.000 0.445 82 I N 0.546 121.034 120.570 -0.137 0.000 2.087 82 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 82 I C 2.416 178.517 176.117 -0.027 0.000 1.054 82 I CA 1.914 63.206 61.300 -0.014 0.000 1.311 82 I CB -1.671 36.376 38.000 0.078 0.000 1.024 82 I HN 0.440 nan 8.210 nan 0.000 0.402 83 N N 0.764 119.450 118.700 -0.022 0.000 2.069 83 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 83 N C 1.994 177.494 175.510 -0.018 0.000 1.031 83 N CA 1.361 54.404 53.050 -0.012 0.000 0.852 83 N CB -0.247 38.237 38.487 -0.006 0.000 1.018 83 N HN 0.204 nan 8.380 nan 0.000 0.423 84 V N 2.055 121.942 119.914 -0.045 0.000 2.407 84 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 84 V C 2.419 178.485 176.094 -0.047 0.000 1.055 84 V CA 1.149 63.421 62.300 -0.047 0.000 1.049 84 V CB -0.412 31.364 31.823 -0.078 0.000 0.662 84 V HN 0.248 nan 8.190 nan 0.000 0.455 85 L N -0.788 120.389 121.223 -0.078 0.000 2.072 85 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 85 L C 2.579 179.444 176.870 -0.009 0.000 1.079 85 L CA 1.439 56.243 54.840 -0.060 0.000 0.752 85 L CB -0.580 41.423 42.059 -0.094 0.000 0.906 85 L HN 0.255 nan 8.230 nan 0.000 0.436 86 K N -0.057 120.334 120.400 -0.015 0.000 2.057 86 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 86 K C 2.105 178.689 176.600 -0.026 0.000 1.049 86 K CA 1.525 57.789 56.287 -0.039 0.000 0.931 86 K CB -0.102 32.371 32.500 -0.045 0.000 0.714 86 K HN 0.124 nan 8.250 nan 0.000 0.440 87 S N 0.765 116.505 115.700 0.067 0.000 2.547 87 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 87 S C 1.826 176.653 174.600 0.379 0.000 0.980 87 S CA 1.145 59.486 58.200 0.235 0.000 0.941 87 S CB -0.122 63.165 63.200 0.146 0.000 0.763 87 S HN 0.405 nan 8.310 nan 0.000 0.532 88 S N 0.598 116.438 115.700 0.233 0.000 2.461 88 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 88 S C 0.717 175.544 174.600 0.378 0.000 1.005 88 S CA 0.119 58.443 58.200 0.206 0.000 0.942 88 S CB -0.695 62.552 63.200 0.078 0.000 0.776 88 S HN 0.345 nan 8.310 nan 0.000 0.514 89 F N -0.079 119.877 119.950 0.010 0.000 2.988 89 F HA -0.246 4.281 4.527 -0.000 0.000 0.287 89 F C 1.266 177.092 175.800 0.043 0.000 0.781 89 F CA 0.170 58.183 58.000 0.021 0.000 1.221 89 F CB -1.727 37.281 39.000 0.014 0.000 1.392 89 F HN 0.432 nan 8.300 nan 0.000 0.425 90 A N -1.153 121.780 122.820 0.188 0.000 2.469 90 A HA 0.483 4.803 4.320 -0.000 0.000 0.245 90 A C 1.020 178.734 177.584 0.217 0.000 1.221 90 A CA 0.819 52.981 52.037 0.208 0.000 0.946 90 A CB 0.161 19.279 19.000 0.196 0.000 1.049 90 A HN 0.430 nan 8.150 nan 0.000 0.529 91 T N -4.040 110.588 114.554 0.123 0.000 2.924 91 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 91 T C 0.630 175.358 174.700 0.046 0.000 1.045 91 T CA -0.029 62.139 62.100 0.114 0.000 1.015 91 T CB 1.453 70.383 68.868 0.102 0.000 1.103 91 T HN 0.648 nan 8.240 nan 0.000 0.496 92 C N 0.385 119.713 119.300 0.047 0.000 3.276 92 C HA 0.664 5.124 4.460 -0.000 0.000 0.512 92 C C 0.034 175.037 174.990 0.023 0.000 1.376 92 C CA -0.355 58.670 59.018 0.013 0.000 2.319 92 C CB -0.636 27.103 27.740 -0.002 0.000 3.330 92 C HN 0.672 nan 8.230 nan 0.000 0.596 93 V N 2.064 122.008 119.914 0.051 0.000 2.760 93 V HA 0.616 4.735 4.120 -0.000 0.000 0.309 93 V C -0.917 175.234 176.094 0.095 0.000 1.077 93 V CA -0.222 62.110 62.300 0.054 0.000 0.910 93 V CB 1.923 33.767 31.823 0.036 0.000 1.008 93 V HN 0.395 nan 8.190 nan 0.000 0.424 94 L N 4.174 125.455 121.223 0.096 0.000 2.408 94 L HA 0.757 5.096 4.340 -0.000 0.000 0.268 94 L C -1.050 175.861 176.870 0.068 0.000 0.986 94 L CA -0.884 54.048 54.840 0.153 0.000 0.820 94 L CB 2.383 44.581 42.059 0.231 0.000 1.303 94 L HN 0.344 nan 8.230 nan 0.000 0.411 95 V N 1.515 121.437 119.914 0.015 0.000 2.444 95 V HA 0.503 4.622 4.120 -0.000 0.000 0.294 95 V C -0.288 175.527 176.094 -0.466 0.000 1.022 95 V CA -0.288 61.941 62.300 -0.118 0.000 0.850 95 V CB 1.854 33.665 31.823 -0.020 0.000 0.992 95 V HN 0.802 nan 8.190 nan 0.000 0.426 96 S N 2.478 117.860 115.700 -0.530 0.000 2.536 96 S HA 0.375 4.845 4.470 -0.000 0.000 0.298 96 S C 0.764 175.009 174.600 -0.591 0.000 1.083 96 S CA -0.517 57.131 58.200 -0.921 0.000 0.995 96 S CB 2.003 64.755 63.200 -0.747 0.000 1.058 96 S HN 0.896 nan 8.310 nan 0.000 0.488 97 E N 1.473 121.128 120.200 -0.909 0.000 2.338 97 E HA -0.086 4.264 4.350 -0.000 0.000 0.197 97 E C 0.495 176.928 176.600 -0.278 0.000 1.007 97 E CA 0.876 56.864 56.400 -0.687 0.000 0.849 97 E CB 0.153 29.436 29.700 -0.696 0.000 0.774 97 E HN 0.600 nan 8.360 nan 0.000 0.506 98 E N 0.662 120.728 120.200 -0.223 0.000 2.479 98 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 98 E C -0.604 175.953 176.600 -0.071 0.000 1.049 98 E CA 0.314 56.648 56.400 -0.111 0.000 0.870 98 E CB 0.328 29.997 29.700 -0.051 0.000 0.944 98 E HN 0.205 nan 8.360 nan 0.000 0.492 99 D N -0.043 120.326 120.400 -0.051 0.000 2.502 99 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 99 D C 0.673 177.031 176.300 0.097 0.000 1.092 99 D CA -0.393 53.613 54.000 0.010 0.000 0.839 99 D CB 1.717 42.526 40.800 0.015 0.000 1.264 99 D HN -0.275 nan 8.370 nan 0.000 0.511 100 K N 0.986 121.421 120.400 0.059 0.000 2.103 100 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 100 K C 0.073 176.818 176.600 0.241 0.000 1.048 100 K CA 0.964 57.318 56.287 0.111 0.000 0.930 100 K CB -0.109 32.413 32.500 0.037 0.000 0.716 100 K HN 0.389 nan 8.250 nan 0.000 0.444 101 N N -0.756 118.021 118.700 0.128 0.000 2.402 101 N HA 0.387 5.127 4.740 -0.000 0.000 0.294 101 N C -1.325 174.206 175.510 0.035 0.000 1.203 101 N CA -0.621 52.473 53.050 0.073 0.000 0.838 101 N CB 1.643 40.154 38.487 0.039 0.000 1.306 101 N HN 0.063 nan 8.380 nan 0.000 0.510 102 A N 0.753 123.571 122.820 -0.004 0.000 2.406 102 A HA 0.365 4.685 4.320 -0.000 0.000 0.243 102 A C -0.214 177.374 177.584 0.008 0.000 1.082 102 A CA -0.012 52.016 52.037 -0.015 0.000 0.786 102 A CB -0.133 18.851 19.000 -0.026 0.000 1.029 102 A HN 0.600 nan 8.150 nan 0.000 0.495 103 I N 1.356 121.938 120.570 0.020 0.000 2.354 103 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 103 I C -1.026 175.106 176.117 0.026 0.000 0.989 103 I CA -0.444 60.873 61.300 0.030 0.000 1.188 103 I CB 1.465 39.497 38.000 0.053 0.000 1.342 103 I HN 0.357 nan 8.210 nan 0.000 0.457 104 I N 7.040 127.617 120.570 0.012 0.000 2.330 104 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 104 I C 0.210 176.323 176.117 -0.007 0.000 1.001 104 I CA -0.444 60.858 61.300 0.003 0.000 1.193 104 I CB 1.393 39.391 38.000 -0.004 0.000 1.345 104 I HN 0.163 nan 8.210 nan 0.000 0.461 105 V N 5.843 125.749 119.914 -0.013 0.000 2.843 105 V HA 0.047 4.167 4.120 -0.000 0.000 0.305 105 V C 0.511 176.570 176.094 -0.057 0.000 1.065 105 V CA -0.670 61.605 62.300 -0.041 0.000 1.116 105 V CB 0.164 31.952 31.823 -0.057 0.000 0.968 105 V HN 0.663 nan 8.190 nan 0.000 0.487 106 E N 5.553 125.707 120.200 -0.076 0.000 2.437 106 E HA 0.056 4.406 4.350 -0.000 0.000 0.263 106 E C -1.775 174.772 176.600 -0.089 0.000 1.030 106 E CA -0.946 55.410 56.400 -0.073 0.000 0.934 106 E CB -0.205 29.447 29.700 -0.080 0.000 0.943 106 E HN 0.394 nan 8.360 nan 0.000 0.444 107 P HA -0.280 nan 4.420 nan 0.000 0.215 107 P C 1.105 178.364 177.300 -0.068 0.000 1.163 107 P CA 1.581 64.650 63.100 -0.051 0.000 0.894 107 P CB 0.058 31.741 31.700 -0.030 0.000 0.791 108 E N 0.706 120.865 120.200 -0.068 0.000 2.273 108 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 108 E C 0.935 177.422 176.600 -0.189 0.000 1.002 108 E CA 1.527 57.892 56.400 -0.059 0.000 0.828 108 E CB -0.785 28.899 29.700 -0.027 0.000 0.747 108 E HN 0.351 nan 8.360 nan 0.000 0.491 109 K N 0.445 120.633 120.400 -0.354 0.000 2.387 109 K HA 0.226 4.546 4.320 -0.000 0.000 0.203 109 K C 0.254 176.623 176.600 -0.385 0.000 1.030 109 K CA -0.350 55.484 56.287 -0.755 0.000 1.099 109 K CB 0.818 32.829 32.500 -0.816 0.000 0.863 109 K HN -0.054 nan 8.250 nan 0.000 0.529 110 R N 0.976 121.372 120.500 -0.173 0.000 2.491 110 R HA 0.160 4.500 4.340 -0.000 0.000 0.283 110 R C 0.511 176.804 176.300 -0.012 0.000 1.072 110 R CA 0.007 56.062 56.100 -0.075 0.000 1.048 110 R CB 0.925 31.197 30.300 -0.048 0.000 0.983 110 R HN 0.135 nan 8.270 nan 0.000 0.450 111 G N 0.624 109.432 108.800 0.014 0.000 3.175 111 G HA2 0.217 4.176 3.960 -0.000 0.000 0.255 111 G HA3 0.217 4.176 3.960 -0.000 0.000 0.255 111 G C -0.074 174.816 174.900 -0.017 0.000 1.352 111 G CA -0.631 44.499 45.100 0.049 0.000 1.037 111 G HN 0.624 nan 8.290 nan 0.000 0.556 112 K N -1.497 118.836 120.400 -0.111 0.000 2.367 112 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 112 K C -0.648 175.723 176.600 -0.381 0.000 1.027 112 K CA -0.036 56.084 56.287 -0.280 0.000 1.075 112 K CB 0.088 32.345 32.500 -0.405 0.000 0.845 112 K HN 0.328 nan 8.250 nan 0.000 0.529 113 Y N 1.105 121.429 120.300 0.039 0.000 2.320 113 Y HA 0.337 4.887 4.550 -0.000 0.000 0.324 113 Y C 0.041 175.984 175.900 0.071 0.000 1.190 113 Y CA -1.134 56.999 58.100 0.055 0.000 1.215 113 Y CB 1.597 40.083 38.460 0.043 0.000 1.221 113 Y HN -0.299 nan 8.280 nan 0.000 0.486 114 V N 3.805 123.890 119.914 0.285 0.000 2.409 114 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 114 V C -0.685 175.582 176.094 0.289 0.000 1.020 114 V CA -0.859 61.582 62.300 0.235 0.000 0.848 114 V CB 1.369 33.314 31.823 0.202 0.000 0.990 114 V HN 0.509 nan 8.190 nan 0.000 0.430 115 V N 3.617 123.684 119.914 0.256 0.000 2.495 115 V HA 0.453 4.572 4.120 -0.000 0.000 0.298 115 V C -0.260 176.036 176.094 0.336 0.000 1.031 115 V CA -0.471 62.002 62.300 0.288 0.000 0.871 115 V CB 1.840 33.816 31.823 0.255 0.000 0.988 115 V HN 0.958 nan 8.190 nan 0.000 0.432 116 C N 6.117 125.624 119.300 0.346 0.000 2.322 116 C HA 0.867 5.327 4.460 -0.000 0.000 0.324 116 C C -0.289 174.925 174.990 0.374 0.000 1.284 116 C CA -0.825 58.370 59.018 0.295 0.000 1.606 116 C CB -0.275 27.656 27.740 0.317 0.000 2.251 116 C HN 0.845 nan 8.230 nan 0.000 0.502 117 F N 0.523 120.584 119.950 0.185 0.000 2.626 117 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 117 F C -0.895 174.912 175.800 0.011 0.000 1.088 117 F CA -1.033 57.061 58.000 0.158 0.000 0.949 117 F CB 1.176 40.262 39.000 0.142 0.000 1.322 117 F HN 0.334 nan 8.300 nan 0.000 0.461 118 D N 3.918 124.474 120.400 0.260 0.000 2.458 118 D HA 0.335 4.975 4.640 -0.000 0.000 0.258 118 D C -1.704 174.755 176.300 0.264 0.000 1.134 118 D CA -2.660 51.399 54.000 0.099 0.000 0.915 118 D CB 1.372 42.281 40.800 0.181 0.000 1.028 118 D HN 0.283 nan 8.370 nan 0.000 0.508 119 P HA -0.167 nan 4.420 nan 0.000 0.217 119 P C 0.351 177.786 177.300 0.225 0.000 1.158 119 P CA 0.710 64.010 63.100 0.334 0.000 0.887 119 P CB 0.684 32.581 31.700 0.328 0.000 0.792 120 L N -0.297 121.026 121.223 0.166 0.000 2.529 120 L HA 0.400 4.740 4.340 -0.000 0.000 0.258 120 L C -1.150 175.791 176.870 0.118 0.000 1.032 120 L CA -0.859 54.077 54.840 0.159 0.000 0.899 120 L CB 1.085 43.217 42.059 0.123 0.000 1.174 120 L HN -0.288 nan 8.230 nan 0.000 0.458 121 D N 3.157 123.626 120.400 0.115 0.000 2.304 121 D HA 0.593 5.233 4.640 -0.000 0.000 0.250 121 D C 0.924 177.257 176.300 0.055 0.000 1.107 121 D CA 1.154 55.198 54.000 0.073 0.000 0.885 121 D CB 1.124 41.952 40.800 0.048 0.000 1.192 121 D HN 0.835 nan 8.370 nan 0.000 0.436 122 G N 2.489 111.317 108.800 0.047 0.000 2.226 122 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.176 122 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.176 122 G C 1.024 175.955 174.900 0.052 0.000 1.042 122 G CA 0.489 45.613 45.100 0.039 0.000 0.732 122 G HN 0.733 nan 8.290 nan 0.000 0.494 123 S N -0.121 115.614 115.700 0.057 0.000 2.392 123 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 123 S C 2.670 177.303 174.600 0.055 0.000 1.041 123 S CA 2.403 60.636 58.200 0.055 0.000 1.026 123 S CB -0.616 62.614 63.200 0.051 0.000 0.845 123 S HN 1.978 nan 8.310 nan 0.000 0.465 124 S N 1.877 117.614 115.700 0.063 0.000 2.474 124 S HA 0.053 4.523 4.470 -0.000 0.000 0.235 124 S C 1.506 176.139 174.600 0.055 0.000 0.997 124 S CA 0.688 58.927 58.200 0.065 0.000 0.949 124 S CB -0.543 62.709 63.200 0.085 0.000 0.766 124 S HN 0.554 nan 8.310 nan 0.000 0.517 125 N N 0.930 119.659 118.700 0.048 0.000 2.280 125 N HA 0.238 4.978 4.740 -0.000 0.000 0.192 125 N C 1.165 176.700 175.510 0.041 0.000 1.109 125 N CA 0.061 53.135 53.050 0.040 0.000 0.855 125 N CB -0.024 38.479 38.487 0.027 0.000 0.974 125 N HN 0.336 nan 8.380 nan 0.000 0.482 126 I N 1.641 122.238 120.570 0.046 0.000 2.091 126 I HA -0.251 3.918 4.170 -0.000 0.000 0.239 126 I C 1.399 177.541 176.117 0.042 0.000 1.061 126 I CA 1.575 62.902 61.300 0.045 0.000 1.317 126 I CB -0.872 37.156 38.000 0.046 0.000 1.031 126 I HN 0.027 nan 8.210 nan 0.000 0.401 127 D N 0.173 120.598 120.400 0.042 0.000 2.312 127 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 127 D C 1.919 178.241 176.300 0.036 0.000 0.964 127 D CA 0.874 54.899 54.000 0.042 0.000 0.877 127 D CB -0.097 40.729 40.800 0.044 0.000 0.924 127 D HN 0.533 nan 8.370 nan 0.000 0.515 128 C N -0.497 118.823 119.300 0.034 0.000 2.754 128 C HA 0.419 4.878 4.460 -0.000 0.000 0.276 128 C C 1.428 176.433 174.990 0.025 0.000 1.264 128 C CA -0.558 58.478 59.018 0.029 0.000 1.700 128 C CB -1.373 26.385 27.740 0.030 0.000 1.885 128 C HN 0.343 nan 8.230 nan 0.000 0.607 129 L N -0.915 120.324 121.223 0.026 0.000 4.291 129 L HA -0.155 4.185 4.340 -0.000 0.000 0.413 129 L C 0.319 177.205 176.870 0.026 0.000 1.162 129 L CA -0.029 54.826 54.840 0.024 0.000 0.961 129 L CB -2.341 39.727 42.059 0.015 0.000 2.095 129 L HN 0.410 nan 8.230 nan 0.000 0.838 130 V N -0.241 119.689 119.914 0.027 0.000 2.953 130 V HA 0.226 4.346 4.120 -0.000 0.000 0.304 130 V C 1.316 177.427 176.094 0.028 0.000 1.073 130 V CA -0.040 62.273 62.300 0.022 0.000 1.064 130 V CB 1.726 33.558 31.823 0.015 0.000 1.047 130 V HN 0.294 nan 8.190 nan 0.000 0.478 131 S N 3.819 119.530 115.700 0.019 0.000 2.573 131 S HA 0.223 4.693 4.470 -0.000 0.000 0.297 131 S C -0.088 174.528 174.600 0.027 0.000 1.280 131 S CA 0.223 58.437 58.200 0.024 0.000 1.061 131 S CB -0.418 62.775 63.200 -0.012 0.000 0.812 131 S HN 0.574 nan 8.310 nan 0.000 0.500 132 I N -1.020 119.599 120.570 0.083 0.000 3.343 132 I HA 1.044 5.214 4.170 -0.000 0.000 0.315 132 I C 0.229 176.420 176.117 0.124 0.000 1.153 132 I CA -1.234 60.128 61.300 0.103 0.000 0.952 132 I CB 1.958 40.046 38.000 0.147 0.000 1.287 132 I HN 0.678 nan 8.210 nan 0.000 0.472 133 G N 0.214 109.082 108.800 0.113 0.000 2.490 133 G HA2 0.592 4.552 3.960 -0.000 0.000 0.308 133 G HA3 0.592 4.552 3.960 -0.000 0.000 0.308 133 G C -1.744 173.219 174.900 0.105 0.000 1.286 133 G CA -0.448 44.606 45.100 -0.077 0.000 0.825 133 G HN 0.683 nan 8.290 nan 0.000 0.479 134 T N 0.551 115.130 114.554 0.041 0.000 2.881 134 T HA 0.639 4.988 4.350 -0.000 0.000 0.290 134 T C -0.571 174.258 174.700 0.214 0.000 1.000 134 T CA -0.126 62.093 62.100 0.199 0.000 0.978 134 T CB 1.303 70.338 68.868 0.277 0.000 0.997 134 T HN 0.470 nan 8.240 nan 0.000 0.443 135 I N 3.985 124.693 120.570 0.230 0.000 2.530 135 I HA 0.729 4.899 4.170 -0.000 0.000 0.297 135 I C -0.925 175.354 176.117 0.271 0.000 1.011 135 I CA -1.140 60.246 61.300 0.144 0.000 1.107 135 I CB 1.544 39.600 38.000 0.093 0.000 1.285 135 I HN 0.645 nan 8.210 nan 0.000 0.436 136 F N 2.404 122.443 119.950 0.148 0.000 2.619 136 F HA 0.923 5.450 4.527 -0.000 0.000 0.308 136 F C -0.419 175.414 175.800 0.056 0.000 1.097 136 F CA -0.957 57.126 58.000 0.139 0.000 0.953 136 F CB 1.470 40.516 39.000 0.077 0.000 1.287 136 F HN 0.424 nan 8.300 nan 0.000 0.446 137 G N 2.205 111.143 108.800 0.229 0.000 2.662 137 G HA2 0.712 4.672 3.960 -0.000 0.000 0.302 137 G HA3 0.712 4.672 3.960 -0.000 0.000 0.302 137 G C -1.924 172.963 174.900 -0.021 0.000 1.389 137 G CA -0.975 44.116 45.100 -0.016 0.000 0.998 137 G HN 0.795 nan 8.290 nan 0.000 0.502 138 I N 1.061 121.492 120.570 -0.232 0.000 2.465 138 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 138 I C -1.153 174.771 176.117 -0.322 0.000 1.014 138 I CA -0.818 60.396 61.300 -0.144 0.000 1.093 138 I CB 2.129 40.075 38.000 -0.090 0.000 1.267 138 I HN 0.407 nan 8.210 nan 0.000 0.431 139 Y N 3.810 124.189 120.300 0.132 0.000 2.536 139 Y HA 0.564 5.114 4.550 -0.000 0.000 0.347 139 Y C -0.051 175.977 175.900 0.214 0.000 1.000 139 Y CA -0.872 57.303 58.100 0.125 0.000 1.051 139 Y CB 1.788 40.288 38.460 0.066 0.000 1.259 139 Y HN 0.433 nan 8.280 nan 0.000 0.468 140 R N 1.911 122.592 120.500 0.302 0.000 2.457 140 R HA 0.334 4.674 4.340 -0.000 0.000 0.284 140 R C -0.532 175.782 176.300 0.024 0.000 1.024 140 R CA -0.838 55.301 56.100 0.064 0.000 1.025 140 R CB 0.872 31.177 30.300 0.009 0.000 1.063 140 R HN 0.717 nan 8.270 nan 0.000 0.493 141 K N 2.306 122.661 120.400 -0.075 0.000 2.451 141 K HA -0.061 4.259 4.320 -0.000 0.000 0.280 141 K C -0.035 176.543 176.600 -0.038 0.000 1.020 141 K CA 0.347 56.607 56.287 -0.045 0.000 1.008 141 K CB 0.279 32.738 32.500 -0.068 0.000 0.917 141 K HN 0.790 nan 8.250 nan 0.000 0.478 142 N N 1.640 120.325 118.700 -0.025 0.000 2.451 142 N HA 0.035 4.775 4.740 -0.000 0.000 0.264 142 N C -1.370 174.126 175.510 -0.025 0.000 1.167 142 N CA -0.604 52.434 53.050 -0.021 0.000 0.898 142 N CB 0.473 38.949 38.487 -0.018 0.000 1.176 142 N HN 0.396 nan 8.380 nan 0.000 0.507 143 S N -1.808 113.875 115.700 -0.028 0.000 2.633 143 S HA 0.112 4.582 4.470 -0.000 0.000 0.271 143 S C 0.340 174.924 174.600 -0.027 0.000 1.112 143 S CA -0.498 57.686 58.200 -0.025 0.000 0.828 143 S CB 0.883 64.067 63.200 -0.025 0.000 1.086 143 S HN 0.175 nan 8.310 nan 0.000 0.461 144 T N -2.001 112.540 114.554 -0.022 0.000 3.081 144 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 144 T C 0.154 174.842 174.700 -0.020 0.000 1.100 144 T CA 0.274 62.362 62.100 -0.021 0.000 1.038 144 T CB -0.543 68.314 68.868 -0.017 0.000 0.962 144 T HN 0.572 nan 8.240 nan 0.000 0.516 145 D N 2.312 122.700 120.400 -0.019 0.000 2.346 145 D HA 0.191 4.830 4.640 -0.000 0.000 0.236 145 D C 0.397 176.685 176.300 -0.019 0.000 1.259 145 D CA 0.067 54.057 54.000 -0.018 0.000 0.898 145 D CB 0.376 41.165 40.800 -0.019 0.000 1.178 145 D HN 0.350 nan 8.370 nan 0.000 0.457 146 E N 0.357 120.547 120.200 -0.017 0.000 2.392 146 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 146 E C -2.349 174.241 176.600 -0.018 0.000 1.024 146 E CA -1.143 55.247 56.400 -0.016 0.000 0.903 146 E CB 0.365 30.057 29.700 -0.014 0.000 0.963 146 E HN 0.040 nan 8.360 nan 0.000 0.432 147 P HA 0.042 nan 4.420 nan 0.000 0.264 147 P C -1.232 176.059 177.300 -0.015 0.000 1.183 147 P CA 0.335 63.425 63.100 -0.016 0.000 0.763 147 P CB 0.766 32.457 31.700 -0.014 0.000 0.807 148 S N 0.448 116.138 115.700 -0.016 0.000 2.703 148 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 148 S C 0.765 175.351 174.600 -0.023 0.000 1.178 148 S CA -0.852 57.338 58.200 -0.017 0.000 0.838 148 S CB 0.804 63.992 63.200 -0.019 0.000 1.178 148 S HN 0.352 nan 8.310 nan 0.000 0.494 149 E N 0.754 120.938 120.200 -0.028 0.000 2.160 149 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 149 E C 1.337 177.905 176.600 -0.053 0.000 0.991 149 E CA 0.979 57.355 56.400 -0.040 0.000 0.810 149 E CB -0.207 29.466 29.700 -0.045 0.000 0.742 149 E HN 0.401 nan 8.360 nan 0.000 0.466 150 K N 1.214 121.585 120.400 -0.048 0.000 2.059 150 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 150 K C 1.574 178.130 176.600 -0.074 0.000 1.050 150 K CA 1.284 57.537 56.287 -0.057 0.000 0.927 150 K CB -0.488 31.985 32.500 -0.045 0.000 0.714 150 K HN 0.233 nan 8.250 nan 0.000 0.447 151 D N 0.339 120.703 120.400 -0.060 0.000 2.265 151 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 151 D C 1.445 177.685 176.300 -0.101 0.000 0.977 151 D CA 1.080 55.041 54.000 -0.065 0.000 0.871 151 D CB 0.085 40.865 40.800 -0.033 0.000 0.925 151 D HN 0.256 nan 8.370 nan 0.000 0.485 152 A N 0.011 122.771 122.820 -0.099 0.000 2.267 152 A HA 0.147 4.467 4.320 -0.000 0.000 0.213 152 A C 1.397 178.852 177.584 -0.214 0.000 1.192 152 A CA -0.164 51.797 52.037 -0.128 0.000 0.851 152 A CB 0.048 19.017 19.000 -0.051 0.000 0.881 152 A HN 0.125 nan 8.150 nan 0.000 0.494 153 L N 1.380 122.491 121.223 -0.187 0.000 2.865 153 L HA 0.208 4.548 4.340 -0.000 0.000 0.233 153 L C -0.223 176.518 176.870 -0.215 0.000 1.320 153 L CA -0.104 54.629 54.840 -0.179 0.000 1.225 153 L CB -0.290 41.699 42.059 -0.117 0.000 1.542 153 L HN 0.432 nan 8.230 nan 0.000 0.432 154 Q N 1.583 121.163 119.800 -0.366 0.000 2.297 154 Q HA 0.506 4.845 4.340 -0.000 0.000 0.268 154 Q C -2.354 173.489 176.000 -0.260 0.000 1.045 154 Q CA -2.027 53.574 55.803 -0.336 0.000 0.861 154 Q CB 2.045 30.498 28.738 -0.474 0.000 1.344 154 Q HN 0.069 nan 8.270 nan 0.000 0.452 155 P HA -0.007 nan 4.420 nan 0.000 0.275 155 P C 0.299 177.689 177.300 0.149 0.000 1.228 155 P CA 0.049 63.156 63.100 0.011 0.000 0.786 155 P CB 0.870 32.584 31.700 0.023 0.000 0.927 156 G N 2.766 111.679 108.800 0.188 0.000 2.507 156 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 156 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 156 G C 1.630 176.681 174.900 0.253 0.000 1.119 156 G CA 0.570 45.830 45.100 0.266 0.000 0.751 156 G HN 0.508 nan 8.290 nan 0.000 0.574 157 R N 0.603 121.223 120.500 0.200 0.000 2.249 157 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 157 R C 1.930 178.351 176.300 0.201 0.000 1.121 157 R CA 1.498 57.711 56.100 0.188 0.000 0.997 157 R CB -0.377 29.996 30.300 0.122 0.000 0.867 157 R HN 0.534 nan 8.270 nan 0.000 0.465 158 N N -0.634 118.212 118.700 0.244 0.000 2.353 158 N HA 0.045 4.785 4.740 -0.000 0.000 0.185 158 N C -0.409 175.236 175.510 0.225 0.000 1.098 158 N CA -0.369 52.835 53.050 0.255 0.000 0.872 158 N CB 0.258 38.908 38.487 0.272 0.000 0.970 158 N HN 0.099 nan 8.380 nan 0.000 0.467 159 L N 1.493 122.713 121.223 -0.005 0.000 2.514 159 L HA -0.044 4.296 4.340 -0.000 0.000 0.280 159 L C 1.659 178.327 176.870 -0.337 0.000 1.223 159 L CA -0.152 54.364 54.840 -0.539 0.000 0.864 159 L CB 0.809 42.318 42.059 -0.917 0.000 1.118 159 L HN 0.046 nan 8.230 nan 0.000 0.494 160 V N -0.349 119.393 119.914 -0.287 0.000 3.565 160 V HA 0.579 4.698 4.120 -0.000 0.000 0.260 160 V C 0.511 176.515 176.094 -0.149 0.000 1.231 160 V CA 0.647 62.886 62.300 -0.101 0.000 1.100 160 V CB 0.152 31.993 31.823 0.031 0.000 0.807 160 V HN 0.758 nan 8.190 nan 0.000 0.454 161 A N -0.524 122.105 122.820 -0.317 0.000 2.582 161 A HA 0.934 5.254 4.320 -0.000 0.000 0.297 161 A C -0.737 176.688 177.584 -0.266 0.000 1.059 161 A CA 0.101 52.020 52.037 -0.197 0.000 0.705 161 A CB 1.073 20.047 19.000 -0.044 0.000 1.279 161 A HN 1.737 nan 8.150 nan 0.000 0.404 162 A N 0.232 122.948 122.820 -0.172 0.000 2.594 162 A HA 1.084 5.404 4.320 -0.000 0.000 0.291 162 A C 0.029 177.424 177.584 -0.314 0.000 1.105 162 A CA 0.029 51.923 52.037 -0.239 0.000 0.694 162 A CB 1.293 20.130 19.000 -0.272 0.000 1.291 162 A HN 2.822 nan 8.150 nan 0.000 0.410 163 G N -1.266 107.009 108.800 -0.875 0.000 2.323 163 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 163 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 163 G C -1.425 172.819 174.900 -1.094 0.000 1.278 163 G CA 0.345 44.937 45.100 -0.848 0.000 0.860 163 G HN 2.243 nan 8.290 nan 0.000 0.504 164 Y N -2.836 117.132 120.300 -0.553 0.000 2.670 164 Y HA 0.868 5.418 4.550 -0.000 0.000 0.334 164 Y C -0.360 175.486 175.900 -0.091 0.000 1.185 164 Y CA -1.362 56.569 58.100 -0.283 0.000 1.053 164 Y CB 1.281 39.603 38.460 -0.229 0.000 1.298 164 Y HN 1.521 nan 8.280 nan 0.000 0.459 165 A N 1.957 124.822 122.820 0.076 0.000 2.335 165 A HA 0.668 4.988 4.320 -0.000 0.000 0.304 165 A C -2.088 175.264 177.584 -0.388 0.000 1.118 165 A CA -0.620 51.316 52.037 -0.169 0.000 0.757 165 A CB 1.107 20.002 19.000 -0.175 0.000 1.188 165 A HN 0.836 nan 8.150 nan 0.000 0.460 166 L N 2.901 123.944 121.223 -0.301 0.000 2.282 166 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 166 L C -1.322 175.342 176.870 -0.343 0.000 1.033 166 L CA -0.211 54.432 54.840 -0.328 0.000 0.807 166 L CB 0.365 42.280 42.059 -0.240 0.000 1.209 166 L HN 0.584 nan 8.230 nan 0.000 0.423 167 Y N 5.544 125.855 120.300 0.020 0.000 2.958 167 Y HA 0.567 5.117 4.550 -0.000 0.000 0.336 167 Y C 0.976 176.874 175.900 -0.003 0.000 1.160 167 Y CA -0.379 57.733 58.100 0.020 0.000 1.292 167 Y CB 0.601 39.079 38.460 0.030 0.000 1.306 167 Y HN 0.780 nan 8.280 nan 0.000 0.547 168 G N 0.356 109.199 108.800 0.070 0.000 3.134 168 G HA2 0.079 4.039 3.960 -0.000 0.000 0.158 168 G HA3 0.079 4.039 3.960 -0.000 0.000 0.158 168 G C 1.123 176.048 174.900 0.042 0.000 1.334 168 G CA 0.045 45.165 45.100 0.034 0.000 1.001 168 G HN 0.415 nan 8.290 nan 0.000 0.600 169 S N -0.492 115.222 115.700 0.024 0.000 2.400 169 S HA 0.257 4.727 4.470 -0.000 0.000 0.232 169 S C 0.993 175.612 174.600 0.031 0.000 1.025 169 S CA 1.331 59.547 58.200 0.026 0.000 0.993 169 S CB -0.364 62.850 63.200 0.024 0.000 0.808 169 S HN 1.387 nan 8.310 nan 0.000 0.478 170 A N 0.072 122.912 122.820 0.034 0.000 2.566 170 A HA 0.692 5.012 4.320 -0.000 0.000 0.292 170 A C -0.534 177.088 177.584 0.064 0.000 1.112 170 A CA -0.740 51.323 52.037 0.044 0.000 0.707 170 A CB 1.086 20.107 19.000 0.034 0.000 1.302 170 A HN 0.136 nan 8.150 nan 0.000 0.409 171 T N 1.740 116.354 114.554 0.100 0.000 2.767 171 T HA 0.558 4.908 4.350 -0.000 0.000 0.288 171 T C -0.277 174.518 174.700 0.157 0.000 0.963 171 T CA 0.167 62.364 62.100 0.162 0.000 1.019 171 T CB 0.343 69.380 68.868 0.282 0.000 0.923 171 T HN 0.610 nan 8.240 nan 0.000 0.468 172 M N 4.558 124.200 119.600 0.069 0.000 2.393 172 M HA 0.608 5.088 4.480 -0.000 0.000 0.299 172 M C -1.920 174.349 176.300 -0.051 0.000 1.103 172 M CA -0.983 54.349 55.300 0.052 0.000 0.910 172 M CB 1.810 34.368 32.600 -0.071 0.000 1.659 172 M HN 0.539 nan 8.290 nan 0.000 0.445 173 L N 5.794 126.968 121.223 -0.082 0.000 2.298 173 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 173 L C -1.594 175.135 176.870 -0.235 0.000 1.013 173 L CA -0.727 53.942 54.840 -0.285 0.000 0.824 173 L CB 1.540 43.190 42.059 -0.682 0.000 1.221 173 L HN 0.575 nan 8.230 nan 0.000 0.418 174 V N 5.987 125.620 119.914 -0.467 0.000 2.394 174 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 174 V C -0.293 175.604 176.094 -0.327 0.000 1.031 174 V CA -0.503 61.516 62.300 -0.468 0.000 0.881 174 V CB 1.609 32.873 31.823 -0.932 0.000 0.982 174 V HN 0.570 nan 8.190 nan 0.000 0.451 175 L N 5.181 126.349 121.223 -0.092 0.000 2.385 175 L HA 0.946 5.286 4.340 -0.000 0.000 0.273 175 L C -0.187 176.723 176.870 0.067 0.000 0.990 175 L CA -0.204 54.650 54.840 0.022 0.000 0.821 175 L CB 1.687 43.794 42.059 0.079 0.000 1.279 175 L HN 0.719 nan 8.230 nan 0.000 0.412 176 A N 6.043 128.933 122.820 0.117 0.000 2.365 176 A HA 0.968 5.288 4.320 -0.000 0.000 0.318 176 A C -0.882 176.910 177.584 0.348 0.000 1.091 176 A CA -0.577 51.583 52.037 0.206 0.000 0.763 176 A CB 1.367 20.500 19.000 0.222 0.000 1.248 176 A HN 0.782 nan 8.150 nan 0.000 0.442 177 M N 1.154 120.946 119.600 0.319 0.000 2.843 177 M HA 0.255 4.735 4.480 -0.000 0.000 0.273 177 M C 0.967 177.417 176.300 0.250 0.000 1.286 177 M CA -0.678 54.814 55.300 0.320 0.000 0.807 177 M CB 1.592 34.312 32.600 0.200 0.000 1.684 177 M HN 0.483 nan 8.290 nan 0.000 0.458 178 V N 2.260 122.309 119.914 0.226 0.000 2.363 178 V HA -0.331 3.789 4.120 -0.000 0.000 0.254 178 V C 1.957 178.095 176.094 0.073 0.000 1.074 178 V CA 2.999 65.382 62.300 0.139 0.000 1.069 178 V CB -0.644 31.248 31.823 0.115 0.000 0.659 178 V HN 0.940 nan 8.190 nan 0.000 0.455 179 N N 0.003 118.754 118.700 0.085 0.000 2.171 179 N HA 0.185 4.925 4.740 -0.000 0.000 0.184 179 N C 0.872 176.416 175.510 0.057 0.000 1.021 179 N CA 1.433 54.524 53.050 0.068 0.000 0.854 179 N CB 0.054 38.591 38.487 0.084 0.000 0.994 179 N HN 0.668 nan 8.380 nan 0.000 0.426 180 G N -0.573 108.270 108.800 0.070 0.000 2.323 180 G HA2 0.326 4.286 3.960 -0.000 0.000 0.291 180 G HA3 0.326 4.286 3.960 -0.000 0.000 0.291 180 G C -2.114 172.814 174.900 0.046 0.000 1.278 180 G CA -0.444 44.677 45.100 0.034 0.000 0.860 180 G HN 0.033 nan 8.290 nan 0.000 0.504 181 V N 0.746 120.665 119.914 0.007 0.000 2.459 181 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 181 V C -0.390 175.671 176.094 -0.054 0.000 1.029 181 V CA -0.779 61.515 62.300 -0.010 0.000 0.874 181 V CB 1.503 33.306 31.823 -0.034 0.000 0.985 181 V HN 0.684 nan 8.190 nan 0.000 0.438 182 N N 2.045 120.690 118.700 -0.092 0.000 2.249 182 N HA 0.606 5.345 4.740 -0.000 0.000 0.296 182 N C -1.320 174.012 175.510 -0.297 0.000 1.051 182 N CA -0.471 52.417 53.050 -0.270 0.000 0.815 182 N CB 1.860 40.065 38.487 -0.470 0.000 1.487 182 N HN 0.632 nan 8.380 nan 0.000 0.475 183 C N 1.830 120.891 119.300 -0.398 0.000 2.329 183 C HA 0.548 5.008 4.460 -0.000 0.000 0.329 183 C C -0.803 173.923 174.990 -0.441 0.000 1.275 183 C CA -0.783 58.079 59.018 -0.261 0.000 1.726 183 C CB -1.240 26.432 27.740 -0.112 0.000 2.291 183 C HN 0.586 nan 8.230 nan 0.000 0.514 184 F N 2.973 122.844 119.950 -0.132 0.000 2.449 184 F HA 0.510 5.037 4.527 -0.000 0.000 0.342 184 F C 0.243 176.109 175.800 0.110 0.000 1.127 184 F CA -0.740 57.237 58.000 -0.039 0.000 0.975 184 F CB 1.225 40.174 39.000 -0.085 0.000 1.146 184 F HN 0.430 nan 8.300 nan 0.000 0.444 185 M N 4.611 124.362 119.600 0.252 0.000 2.180 185 M HA 0.413 4.893 4.480 -0.000 0.000 0.358 185 M C -1.205 175.242 176.300 0.244 0.000 1.233 185 M CA -0.720 54.707 55.300 0.212 0.000 1.114 185 M CB 0.775 33.433 32.600 0.096 0.000 1.594 185 M HN 0.520 nan 8.290 nan 0.000 0.467 186 L N 5.469 126.803 121.223 0.184 0.000 2.313 186 L HA 0.353 4.693 4.340 -0.000 0.000 0.282 186 L C -0.815 175.981 176.870 -0.123 0.000 1.092 186 L CA 0.338 55.078 54.840 -0.167 0.000 0.831 186 L CB 0.362 42.207 42.059 -0.357 0.000 1.159 186 L HN 0.663 nan 8.230 nan 0.000 0.442 187 D N 7.472 127.784 120.400 -0.146 0.000 2.456 187 D HA 0.265 4.905 4.640 -0.000 0.000 0.219 187 D C -1.753 174.471 176.300 -0.126 0.000 1.126 187 D CA -2.163 51.784 54.000 -0.089 0.000 0.890 187 D CB 1.454 42.221 40.800 -0.054 0.000 1.025 187 D HN 0.414 nan 8.370 nan 0.000 0.511 188 P HA -0.124 nan 4.420 nan 0.000 0.222 188 P C 1.053 178.305 177.300 -0.079 0.000 1.147 188 P CA 0.538 63.577 63.100 -0.103 0.000 0.790 188 P CB 0.325 31.982 31.700 -0.072 0.000 0.780 189 A N 0.939 123.722 122.820 -0.062 0.000 1.933 189 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 189 A C 2.113 179.667 177.584 -0.050 0.000 1.175 189 A CA 1.731 53.740 52.037 -0.047 0.000 0.628 189 A CB -1.207 17.772 19.000 -0.034 0.000 0.814 189 A HN 0.405 nan 8.150 nan 0.000 0.444 190 I N -5.464 115.070 120.570 -0.060 0.000 4.154 190 I HA 0.502 4.672 4.170 -0.000 0.000 0.334 190 I C 1.025 177.095 176.117 -0.078 0.000 1.371 190 I CA 0.315 61.581 61.300 -0.056 0.000 1.110 190 I CB 0.006 37.982 38.000 -0.040 0.000 1.085 190 I HN 0.309 nan 8.210 nan 0.000 0.398 191 G N 2.054 110.782 108.800 -0.119 0.000 2.314 191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.292 191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.292 191 G C -0.333 174.455 174.900 -0.188 0.000 1.059 191 G CA 0.219 45.219 45.100 -0.166 0.000 0.982 191 G HN 0.572 nan 8.290 nan 0.000 0.505 192 E N -1.149 118.925 120.200 -0.209 0.000 2.293 192 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 192 E C -0.758 175.727 176.600 -0.192 0.000 0.879 192 E CA -0.861 55.458 56.400 -0.135 0.000 0.756 192 E CB 1.356 31.038 29.700 -0.030 0.000 1.208 192 E HN 0.078 nan 8.360 nan 0.000 0.428 193 F N 1.701 121.669 119.950 0.029 0.000 2.405 193 F HA 0.329 4.856 4.527 -0.000 0.000 0.355 193 F C 0.315 176.223 175.800 0.180 0.000 1.121 193 F CA -0.643 57.405 58.000 0.080 0.000 1.112 193 F CB 0.579 39.590 39.000 0.018 0.000 1.126 193 F HN 0.227 nan 8.300 nan 0.000 0.481 194 I N 4.614 125.382 120.570 0.329 0.000 2.336 194 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 194 I C -0.423 175.799 176.117 0.175 0.000 0.991 194 I CA -0.712 60.732 61.300 0.240 0.000 1.227 194 I CB 1.212 39.278 38.000 0.110 0.000 1.366 194 I HN 0.321 nan 8.210 nan 0.000 0.466 195 L N 8.506 129.777 121.223 0.081 0.000 2.562 195 L HA 0.132 4.472 4.340 -0.000 0.000 0.271 195 L C 0.808 177.535 176.870 -0.237 0.000 1.167 195 L CA 0.644 55.243 54.840 -0.402 0.000 0.917 195 L CB 0.446 42.287 42.059 -0.363 0.000 1.187 195 L HN 0.585 nan 8.230 nan 0.000 0.482 196 V N -0.179 119.573 119.914 -0.271 0.000 3.432 196 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 196 V C -0.072 175.934 176.094 -0.146 0.000 1.464 196 V CA -0.041 62.173 62.300 -0.142 0.000 1.046 196 V CB 0.485 32.268 31.823 -0.068 0.000 0.887 196 V HN 0.733 nan 8.190 nan 0.000 0.441 197 D N 1.159 121.422 120.400 -0.229 0.000 2.613 197 D HA 0.402 5.042 4.640 -0.000 0.000 0.230 197 D C -0.618 175.547 176.300 -0.225 0.000 1.365 197 D CA -0.193 53.703 54.000 -0.173 0.000 0.976 197 D CB 2.158 42.881 40.800 -0.128 0.000 1.415 197 D HN 0.291 nan 8.370 nan 0.000 0.589 198 R N 1.652 122.057 120.500 -0.158 0.000 2.457 198 R HA 0.264 4.604 4.340 -0.000 0.000 0.284 198 R C -0.128 176.125 176.300 -0.079 0.000 1.024 198 R CA -0.717 55.303 56.100 -0.132 0.000 1.025 198 R CB 0.710 30.967 30.300 -0.072 0.000 1.063 198 R HN 0.289 nan 8.270 nan 0.000 0.493 199 D N 1.507 121.875 120.400 -0.053 0.000 2.894 199 D HA -0.149 4.491 4.640 -0.000 0.000 0.216 199 D C -0.722 175.556 176.300 -0.036 0.000 1.245 199 D CA 0.464 54.451 54.000 -0.023 0.000 0.728 199 D CB -0.335 40.466 40.800 0.002 0.000 0.924 199 D HN 0.145 nan 8.370 nan 0.000 0.395 200 V N 3.193 123.075 119.914 -0.053 0.000 2.655 200 V HA 0.066 4.186 4.120 -0.000 0.000 0.300 200 V C 0.939 177.012 176.094 -0.036 0.000 1.044 200 V CA 0.412 62.681 62.300 -0.050 0.000 1.095 200 V CB 1.239 33.023 31.823 -0.064 0.000 0.952 200 V HN 0.162 nan 8.190 nan 0.000 0.485 201 K N 4.832 125.215 120.400 -0.028 0.000 2.507 201 K HA 0.507 4.827 4.320 -0.000 0.000 0.252 201 K C -0.519 176.072 176.600 -0.014 0.000 0.943 201 K CA -0.668 55.607 56.287 -0.021 0.000 0.808 201 K CB 2.675 35.166 32.500 -0.015 0.000 1.142 201 K HN 0.643 nan 8.250 nan 0.000 0.426 202 I N 2.026 122.589 120.570 -0.011 0.000 2.696 202 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 202 I C 0.255 176.377 176.117 0.009 0.000 1.129 202 I CA -0.119 61.181 61.300 0.000 0.000 1.410 202 I CB 0.623 38.627 38.000 0.006 0.000 1.399 202 I HN 0.368 nan 8.210 nan 0.000 0.579 203 K N 6.097 126.507 120.400 0.017 0.000 2.436 203 K HA 0.019 4.339 4.320 -0.000 0.000 0.275 203 K C 0.808 177.425 176.600 0.028 0.000 0.999 203 K CA -0.470 55.828 56.287 0.018 0.000 0.980 203 K CB 0.510 33.021 32.500 0.017 0.000 0.919 203 K HN 0.452 nan 8.250 nan 0.000 0.484 204 K N 1.914 122.329 120.400 0.025 0.000 2.209 204 K HA -0.135 4.184 4.320 -0.000 0.000 0.204 204 K C 0.496 177.128 176.600 0.053 0.000 1.048 204 K CA 1.322 57.629 56.287 0.034 0.000 0.940 204 K CB -0.073 32.444 32.500 0.027 0.000 0.729 204 K HN 0.486 nan 8.250 nan 0.000 0.451 205 K N -0.412 120.020 120.400 0.053 0.000 2.525 205 K HA 0.397 4.716 4.320 -0.000 0.000 0.254 205 K C -0.532 176.097 176.600 0.048 0.000 0.934 205 K CA -0.470 55.866 56.287 0.081 0.000 0.802 205 K CB 1.901 34.453 32.500 0.086 0.000 1.295 205 K HN 0.025 nan 8.250 nan 0.000 0.433 206 G N 0.081 108.921 108.800 0.067 0.000 2.938 206 G HA2 0.426 4.386 3.960 -0.000 0.000 0.258 206 G HA3 0.426 4.386 3.960 -0.000 0.000 0.258 206 G C -0.378 174.321 174.900 -0.333 0.000 1.356 206 G CA -0.528 44.550 45.100 -0.036 0.000 1.052 206 G HN 0.645 nan 8.290 nan 0.000 0.550 207 S N -1.253 114.158 115.700 -0.481 0.000 3.025 207 S HA 0.464 4.933 4.470 -0.000 0.000 0.251 207 S C -0.265 174.035 174.600 -0.499 0.000 0.954 207 S CA -0.387 57.170 58.200 -1.070 0.000 1.092 207 S CB -0.445 62.402 63.200 -0.589 0.000 1.079 207 S HN 0.403 nan 8.310 nan 0.000 0.543 208 I N 2.497 123.028 120.570 -0.064 0.000 2.569 208 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 208 I C -1.319 175.064 176.117 0.443 0.000 1.088 208 I CA -1.197 60.231 61.300 0.214 0.000 1.047 208 I CB 2.151 40.240 38.000 0.148 0.000 1.237 208 I HN 0.415 nan 8.210 nan 0.000 0.421 209 Y N 3.662 124.144 120.300 0.303 0.000 2.393 209 Y HA 0.774 5.324 4.550 -0.000 0.000 0.341 209 Y C -0.622 175.403 175.900 0.209 0.000 0.988 209 Y CA -1.261 56.999 58.100 0.268 0.000 1.078 209 Y CB 1.798 40.392 38.460 0.224 0.000 1.203 209 Y HN 0.431 nan 8.280 nan 0.000 0.453 210 S N 6.504 122.308 115.700 0.173 0.000 2.605 210 S HA 0.815 5.285 4.470 -0.000 0.000 0.308 210 S C -1.290 173.369 174.600 0.098 0.000 1.113 210 S CA -0.553 57.755 58.200 0.181 0.000 1.049 210 S CB 0.239 63.709 63.200 0.450 0.000 1.001 210 S HN 0.907 nan 8.310 nan 0.000 0.480 211 I N 3.640 124.138 120.570 -0.119 0.000 2.793 211 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 211 I C -1.776 173.770 176.117 -0.952 0.000 1.610 211 I CA -0.661 60.348 61.300 -0.485 0.000 0.986 211 I CB 1.718 39.551 38.000 -0.279 0.000 1.402 211 I HN 0.610 nan 8.210 nan 0.000 0.500 212 N N 4.659 122.713 118.700 -1.077 0.000 2.439 212 N HA 0.185 4.925 4.740 -0.000 0.000 0.243 212 N C 0.310 175.767 175.510 -0.088 0.000 1.088 212 N CA 0.216 52.844 53.050 -0.704 0.000 0.940 212 N CB 0.711 38.985 38.487 -0.354 0.000 1.180 212 N HN 0.574 nan 8.380 nan 0.000 0.505 213 E N 1.676 121.846 120.200 -0.050 0.000 2.478 213 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 213 E C 1.381 177.977 176.600 -0.007 0.000 1.046 213 E CA 0.219 56.712 56.400 0.155 0.000 0.870 213 E CB 0.154 29.932 29.700 0.129 0.000 0.818 213 E HN 0.741 nan 8.360 nan 0.000 0.527 214 G N 0.350 109.039 108.800 -0.186 0.000 2.501 214 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 214 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 214 G C 0.801 175.404 174.900 -0.495 0.000 1.114 214 G CA 0.429 45.325 45.100 -0.340 0.000 0.757 214 G HN 0.313 nan 8.290 nan 0.000 0.559 215 Y N 0.287 120.362 120.300 -0.374 0.000 2.583 215 Y HA 0.467 5.016 4.550 -0.000 0.000 0.294 215 Y C 2.407 177.593 175.900 -1.190 0.000 1.170 215 Y CA -0.361 57.334 58.100 -0.674 0.000 1.265 215 Y CB 0.194 38.225 38.460 -0.715 0.000 1.119 215 Y HN 0.196 nan 8.280 nan 0.000 0.522 216 A N 0.981 123.434 122.820 -0.611 0.000 1.927 216 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 216 A C 2.255 179.706 177.584 -0.223 0.000 1.185 216 A CA 2.150 54.013 52.037 -0.290 0.000 0.639 216 A CB -0.443 18.571 19.000 0.024 0.000 0.820 216 A HN 0.489 nan 8.150 nan 0.000 0.451 217 K N -0.448 119.840 120.400 -0.188 0.000 2.281 217 K HA -0.164 4.155 4.320 -0.000 0.000 0.203 217 K C 1.234 177.774 176.600 -0.100 0.000 1.046 217 K CA 1.713 57.940 56.287 -0.100 0.000 0.938 217 K CB -0.092 32.362 32.500 -0.077 0.000 0.737 217 K HN 0.653 nan 8.250 nan 0.000 0.458 218 E N -0.783 119.295 120.200 -0.204 0.000 2.498 218 E HA 0.084 4.433 4.350 -0.000 0.000 0.203 218 E C -0.605 175.956 176.600 -0.066 0.000 1.013 218 E CA -0.455 55.868 56.400 -0.129 0.000 0.927 218 E CB 0.317 29.953 29.700 -0.107 0.000 1.012 218 E HN 0.039 nan 8.360 nan 0.000 0.482 219 F N 2.492 122.460 119.950 0.031 0.000 2.450 219 F HA 0.091 4.618 4.527 -0.000 0.000 0.339 219 F C 1.084 176.886 175.800 0.002 0.000 1.146 219 F CA -1.606 56.398 58.000 0.008 0.000 1.267 219 F CB 0.193 39.191 39.000 -0.004 0.000 1.178 219 F HN -0.048 nan 8.300 nan 0.000 0.585 220 D N 1.915 122.444 120.400 0.215 0.000 2.398 220 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 220 D C -2.178 174.139 176.300 0.028 0.000 1.227 220 D CA -1.747 52.313 54.000 0.101 0.000 0.980 220 D CB -0.184 40.673 40.800 0.096 0.000 1.106 220 D HN 0.138 nan 8.370 nan 0.000 0.493 221 P HA -0.140 nan 4.420 nan 0.000 0.216 221 P C 1.157 178.333 177.300 -0.206 0.000 1.150 221 P CA 2.432 65.538 63.100 0.009 0.000 0.837 221 P CB -0.065 31.758 31.700 0.204 0.000 0.786 222 A N -0.367 122.119 122.820 -0.557 0.000 1.858 222 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 222 A C 2.150 179.438 177.584 -0.493 0.000 1.190 222 A CA 1.468 53.000 52.037 -0.842 0.000 0.617 222 A CB -1.555 16.508 19.000 -1.562 0.000 0.827 222 A HN 0.006 nan 8.150 nan 0.000 0.443 223 I N 0.406 120.724 120.570 -0.421 0.000 2.163 223 I HA -0.223 3.946 4.170 -0.000 0.000 0.243 223 I C 2.587 178.582 176.117 -0.204 0.000 1.085 223 I CA 2.215 63.333 61.300 -0.303 0.000 1.347 223 I CB -2.009 35.764 38.000 -0.378 0.000 1.044 223 I HN 0.285 nan 8.210 nan 0.000 0.408 224 T N 0.238 114.723 114.554 -0.114 0.000 2.635 224 T HA -0.264 4.085 4.350 -0.000 0.000 0.267 224 T C 1.861 176.534 174.700 -0.046 0.000 1.040 224 T CA 1.879 63.968 62.100 -0.018 0.000 1.156 224 T CB -0.299 68.599 68.868 0.050 0.000 0.863 224 T HN 0.411 nan 8.240 nan 0.000 0.430 225 E N -0.442 119.723 120.200 -0.058 0.000 2.077 225 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 225 E C 2.038 178.588 176.600 -0.083 0.000 0.989 225 E CA 1.012 57.383 56.400 -0.048 0.000 0.800 225 E CB -0.217 29.474 29.700 -0.014 0.000 0.746 225 E HN 0.628 nan 8.360 nan 0.000 0.452 226 Y N 1.113 121.286 120.300 -0.211 0.000 2.145 226 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 226 Y C 1.968 177.703 175.900 -0.274 0.000 1.145 226 Y CA 1.922 59.882 58.100 -0.233 0.000 1.148 226 Y CB -0.179 38.131 38.460 -0.250 0.000 0.981 226 Y HN 0.038 nan 8.280 nan 0.000 0.507 227 I N -0.068 120.368 120.570 -0.223 0.000 2.208 227 I HA -0.326 3.843 4.170 -0.000 0.000 0.245 227 I C 2.386 178.290 176.117 -0.355 0.000 1.097 227 I CA 1.752 62.837 61.300 -0.357 0.000 1.363 227 I CB -0.492 37.402 38.000 -0.177 0.000 1.051 227 I HN 0.262 nan 8.210 nan 0.000 0.413 228 Q N 1.234 120.927 119.800 -0.178 0.000 2.119 228 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 228 Q C 2.253 178.210 176.000 -0.070 0.000 0.972 228 Q CA 1.571 57.352 55.803 -0.035 0.000 0.847 228 Q CB -0.262 28.479 28.738 0.006 0.000 0.903 228 Q HN 0.276 nan 8.270 nan 0.000 0.433 229 R N -0.498 119.866 120.500 -0.226 0.000 2.148 229 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 229 R C 1.432 177.489 176.300 -0.405 0.000 1.103 229 R CA 1.068 57.009 56.100 -0.265 0.000 0.983 229 R CB 0.132 30.241 30.300 -0.319 0.000 0.874 229 R HN 0.031 nan 8.270 nan 0.000 0.451 230 K N 0.508 120.531 120.400 -0.629 0.000 2.217 230 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 230 K C 1.679 178.003 176.600 -0.459 0.000 1.051 230 K CA 1.182 57.030 56.287 -0.732 0.000 0.952 230 K CB 0.131 31.983 32.500 -1.079 0.000 0.736 230 K HN 0.263 nan 8.250 nan 0.000 0.453 231 K N -0.734 119.430 120.400 -0.395 0.000 2.202 231 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 231 K C 0.158 176.398 176.600 -0.600 0.000 1.051 231 K CA 0.494 56.510 56.287 -0.451 0.000 0.977 231 K CB 0.285 32.500 32.500 -0.476 0.000 0.792 231 K HN -0.059 nan 8.250 nan 0.000 0.469 232 F N 1.797 121.665 119.950 -0.137 0.000 2.449 232 F HA 0.299 4.826 4.527 -0.000 0.000 0.344 232 F C -2.512 173.220 175.800 -0.112 0.000 1.180 232 F CA -2.766 55.176 58.000 -0.097 0.000 1.209 232 F CB 0.812 39.762 39.000 -0.082 0.000 1.440 232 F HN -0.278 nan 8.300 nan 0.000 0.526 233 P HA 0.002 nan 4.420 nan 0.000 0.262 233 P C -1.666 175.635 177.300 0.002 0.000 1.199 233 P CA -0.871 62.209 63.100 -0.034 0.000 0.763 233 P CB 0.498 32.178 31.700 -0.033 0.000 0.790 234 P HA -0.220 nan 4.420 nan 0.000 0.216 234 P C 0.718 178.018 177.300 -0.000 0.000 1.153 234 P CA 1.709 64.805 63.100 -0.007 0.000 0.858 234 P CB -0.097 31.590 31.700 -0.021 0.000 0.789 235 D N -1.275 119.124 120.400 -0.002 0.000 2.352 235 D HA -0.091 4.549 4.640 -0.000 0.000 0.232 235 D C 0.245 176.551 176.300 0.011 0.000 1.055 235 D CA -0.178 53.825 54.000 0.005 0.000 0.891 235 D CB -1.351 39.454 40.800 0.008 0.000 0.897 235 D HN 0.035 nan 8.370 nan 0.000 0.529 236 N N 0.042 118.749 118.700 0.013 0.000 2.725 236 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 236 N C -0.262 175.258 175.510 0.016 0.000 1.103 236 N CA 1.074 54.135 53.050 0.018 0.000 0.707 236 N CB -1.884 36.614 38.487 0.018 0.000 1.043 236 N HN 0.590 nan 8.380 nan 0.000 0.553 237 S N -0.828 114.883 115.700 0.019 0.000 2.641 237 S HA 0.625 5.095 4.470 -0.000 0.000 0.261 237 S C 0.789 175.405 174.600 0.025 0.000 1.257 237 S CA -0.257 57.959 58.200 0.027 0.000 0.983 237 S CB 1.346 64.575 63.200 0.047 0.000 0.990 237 S HN 0.454 nan 8.310 nan 0.000 0.572 238 A N 2.060 124.897 122.820 0.029 0.000 2.440 238 A HA 0.524 4.844 4.320 -0.000 0.000 0.251 238 A C -1.770 175.848 177.584 0.057 0.000 1.089 238 A CA -1.423 50.628 52.037 0.022 0.000 0.779 238 A CB -0.829 18.177 19.000 0.009 0.000 1.022 238 A HN 0.743 nan 8.150 nan 0.000 0.492 239 P HA 0.074 nan 4.420 nan 0.000 0.272 239 P C -0.806 176.605 177.300 0.184 0.000 1.223 239 P CA 0.072 63.203 63.100 0.051 0.000 0.784 239 P CB 0.294 31.954 31.700 -0.067 0.000 0.923 240 Y N 0.432 120.718 120.300 -0.023 0.000 2.457 240 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 240 Y C 1.769 177.770 175.900 0.168 0.000 1.240 240 Y CA 0.510 58.658 58.100 0.081 0.000 1.437 240 Y CB -0.170 38.366 38.460 0.127 0.000 1.328 240 Y HN 0.437 nan 8.280 nan 0.000 0.588 241 G N 0.564 109.511 108.800 0.245 0.000 2.476 241 G HA2 0.536 4.496 3.960 -0.000 0.000 0.269 241 G HA3 0.536 4.496 3.960 -0.000 0.000 0.269 241 G C -1.023 173.962 174.900 0.140 0.000 1.195 241 G CA -0.341 44.856 45.100 0.162 0.000 0.843 241 G HN 0.814 nan 8.290 nan 0.000 0.545 242 A N 1.762 124.576 122.820 -0.009 0.000 2.312 242 A HA 0.902 5.222 4.320 -0.000 0.000 0.326 242 A C 0.044 177.544 177.584 -0.141 0.000 1.172 242 A CA -0.686 51.156 52.037 -0.326 0.000 0.821 242 A CB 1.054 19.843 19.000 -0.351 0.000 1.166 242 A HN 0.554 nan 8.150 nan 0.000 0.493 243 R N 0.556 120.976 120.500 -0.133 0.000 2.522 243 R HA 0.327 4.667 4.340 -0.000 0.000 0.273 243 R C -2.434 173.956 176.300 0.150 0.000 1.133 243 R CA -0.408 55.708 56.100 0.026 0.000 0.969 243 R CB 1.474 31.809 30.300 0.059 0.000 1.235 243 R HN 0.790 nan 8.270 nan 0.000 0.433 244 Y N 2.334 122.636 120.300 0.004 0.000 2.301 244 Y HA 0.149 4.699 4.550 -0.000 0.000 0.334 244 Y C 0.500 176.439 175.900 0.065 0.000 1.158 244 Y CA -0.412 57.724 58.100 0.061 0.000 1.266 244 Y CB 0.961 39.449 38.460 0.047 0.000 1.153 244 Y HN 0.336 nan 8.280 nan 0.000 0.453 245 V N 3.254 123.082 119.914 -0.143 0.000 2.358 245 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 245 V C 1.774 177.757 176.094 -0.185 0.000 1.047 245 V CA 2.438 64.663 62.300 -0.125 0.000 1.035 245 V CB -0.749 31.004 31.823 -0.117 0.000 0.658 245 V HN 1.202 nan 8.190 nan 0.000 0.452 246 G N -0.804 107.729 108.800 -0.445 0.000 2.211 246 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.201 246 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.201 246 G C 0.262 175.064 174.900 -0.163 0.000 0.997 246 G CA 0.113 45.028 45.100 -0.309 0.000 0.652 246 G HN 0.504 nan 8.290 nan 0.000 0.500 247 S N 0.619 116.211 115.700 -0.179 0.000 2.498 247 S HA 0.557 5.027 4.470 -0.000 0.000 0.317 247 S C 1.076 175.565 174.600 -0.184 0.000 1.090 247 S CA 0.122 58.254 58.200 -0.113 0.000 1.089 247 S CB 1.554 64.704 63.200 -0.085 0.000 0.997 247 S HN 0.406 nan 8.310 nan 0.000 0.470 248 M N 3.894 123.409 119.600 -0.143 0.000 2.082 248 M HA -0.112 4.368 4.480 -0.000 0.000 0.258 248 M C 1.894 177.938 176.300 -0.427 0.000 1.069 248 M CA 2.059 57.187 55.300 -0.285 0.000 1.102 248 M CB -0.282 32.235 32.600 -0.139 0.000 1.336 248 M HN 0.565 nan 8.290 nan 0.000 0.404 249 V N 0.635 120.352 119.914 -0.327 0.000 2.392 249 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 249 V C 2.363 178.210 176.094 -0.412 0.000 1.059 249 V CA 2.278 64.313 62.300 -0.442 0.000 1.051 249 V CB -0.814 30.826 31.823 -0.306 0.000 0.658 249 V HN 0.646 nan 8.190 nan 0.000 0.455 250 A N -0.709 121.944 122.820 -0.277 0.000 1.872 250 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 250 A C 2.022 179.477 177.584 -0.215 0.000 1.187 250 A CA 1.677 53.595 52.037 -0.199 0.000 0.614 250 A CB -0.673 18.243 19.000 -0.140 0.000 0.826 250 A HN 0.626 nan 8.150 nan 0.000 0.442 251 D N -0.175 120.046 120.400 -0.299 0.000 2.144 251 D HA -0.091 4.548 4.640 -0.000 0.000 0.200 251 D C 2.043 178.118 176.300 -0.374 0.000 0.978 251 D CA 1.374 55.204 54.000 -0.283 0.000 0.833 251 D CB -0.247 40.396 40.800 -0.263 0.000 0.961 251 D HN 0.211 nan 8.370 nan 0.000 0.470 252 V N 1.084 120.647 119.914 -0.586 0.000 2.427 252 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 252 V C 2.380 178.307 176.094 -0.279 0.000 1.051 252 V CA 1.374 63.381 62.300 -0.488 0.000 1.048 252 V CB -0.547 30.931 31.823 -0.575 0.000 0.666 252 V HN 0.361 nan 8.190 nan 0.000 0.456 253 H N 0.586 119.441 119.070 -0.357 0.000 2.357 253 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 253 H C 2.547 177.778 175.328 -0.161 0.000 1.082 253 H CA 1.927 57.873 56.048 -0.170 0.000 1.342 253 H CB 0.165 29.865 29.762 -0.104 0.000 1.389 253 H HN 0.293 nan 8.280 nan 0.000 0.511 254 R N 0.074 120.448 120.500 -0.210 0.000 2.120 254 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 254 R C 2.001 178.169 176.300 -0.220 0.000 1.123 254 R CA 1.687 57.586 56.100 -0.336 0.000 0.975 254 R CB -0.023 30.138 30.300 -0.233 0.000 0.866 254 R HN 0.247 nan 8.270 nan 0.000 0.446 255 T N 1.517 115.999 114.554 -0.119 0.000 2.777 255 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 255 T C 1.605 176.281 174.700 -0.039 0.000 1.040 255 T CA 1.137 63.226 62.100 -0.017 0.000 1.141 255 T CB -0.164 68.719 68.868 0.026 0.000 0.868 255 T HN 0.196 nan 8.240 nan 0.000 0.444 256 L N 1.295 122.450 121.223 -0.113 0.000 2.056 256 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 256 L C 2.216 179.013 176.870 -0.123 0.000 1.078 256 L CA 1.587 56.366 54.840 -0.103 0.000 0.749 256 L CB -0.566 41.431 42.059 -0.104 0.000 0.901 256 L HN 0.069 nan 8.230 nan 0.000 0.433 257 V N -1.541 118.237 119.914 -0.227 0.000 2.725 257 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 257 V C 1.993 178.165 176.094 0.130 0.000 1.058 257 V CA 1.454 63.673 62.300 -0.135 0.000 1.080 257 V CB -0.595 31.049 31.823 -0.299 0.000 0.713 257 V HN 0.473 nan 8.190 nan 0.000 0.465 258 Y N 0.102 120.356 120.300 -0.078 0.000 2.507 258 Y HA 0.463 5.013 4.550 -0.000 0.000 0.263 258 Y C 1.530 177.409 175.900 -0.035 0.000 1.093 258 Y CA 0.104 58.175 58.100 -0.047 0.000 1.285 258 Y CB 0.844 39.283 38.460 -0.034 0.000 1.115 258 Y HN 0.419 nan 8.280 nan 0.000 0.533 259 G N 0.308 109.189 108.800 0.135 0.000 2.712 259 G HA2 0.220 4.180 3.960 -0.000 0.000 0.683 259 G HA3 0.220 4.180 3.960 -0.000 0.000 0.683 259 G C -0.108 174.859 174.900 0.112 0.000 1.320 259 G CA -0.617 44.536 45.100 0.088 0.000 0.847 259 G HN 0.930 nan 8.290 nan 0.000 0.553 260 G N -1.214 107.662 108.800 0.127 0.000 2.342 260 G HA2 0.440 4.400 3.960 -0.000 0.000 0.220 260 G HA3 0.440 4.400 3.960 -0.000 0.000 0.220 260 G C -0.610 174.429 174.900 0.231 0.000 1.243 260 G CA 0.147 45.367 45.100 0.200 0.000 1.083 260 G HN 2.174 nan 8.290 nan 0.000 0.500 261 I N -0.551 120.194 120.570 0.290 0.000 2.769 261 I HA 0.782 4.952 4.170 -0.000 0.000 0.298 261 I C -1.456 174.839 176.117 0.297 0.000 1.128 261 I CA -1.265 60.186 61.300 0.253 0.000 1.031 261 I CB 1.926 40.054 38.000 0.213 0.000 1.235 261 I HN 0.779 nan 8.210 nan 0.000 0.423 262 F N 7.740 127.753 119.950 0.105 0.000 2.520 262 F HA 0.765 5.292 4.527 -0.000 0.000 0.322 262 F C -1.435 174.424 175.800 0.098 0.000 1.103 262 F CA -0.648 57.422 58.000 0.117 0.000 0.926 262 F CB 1.734 40.789 39.000 0.092 0.000 1.154 262 F HN 0.264 nan 8.300 nan 0.000 0.453 263 M N 6.697 125.797 119.600 -0.833 0.000 2.378 263 M HA 0.304 4.784 4.480 -0.000 0.000 0.289 263 M C -1.931 173.990 176.300 -0.632 0.000 1.136 263 M CA -0.578 54.367 55.300 -0.591 0.000 0.917 263 M CB 2.811 35.218 32.600 -0.321 0.000 1.669 263 M HN 0.709 nan 8.290 nan 0.000 0.461 264 Y N 3.722 123.798 120.300 -0.373 0.000 2.544 264 Y HA 0.382 4.932 4.550 -0.000 0.000 0.347 264 Y C -2.594 173.262 175.900 -0.073 0.000 1.089 264 Y CA -1.385 56.618 58.100 -0.160 0.000 1.230 264 Y CB 1.141 39.576 38.460 -0.042 0.000 1.101 264 Y HN 0.363 nan 8.280 nan 0.000 0.641 265 P HA 0.318 nan 4.420 nan 0.000 0.279 265 P C -0.380 177.025 177.300 0.174 0.000 1.276 265 P CA -0.295 62.871 63.100 0.111 0.000 0.801 265 P CB 1.215 32.943 31.700 0.046 0.000 1.127 266 A N 1.203 124.103 122.820 0.133 0.000 2.466 266 A HA 0.312 4.632 4.320 -0.000 0.000 0.238 266 A C 0.550 178.177 177.584 0.072 0.000 1.074 266 A CA 0.060 52.154 52.037 0.095 0.000 0.774 266 A CB -0.809 18.232 19.000 0.068 0.000 1.015 266 A HN 0.830 nan 8.150 nan 0.000 0.498 267 N N -0.246 118.454 118.700 -0.001 0.000 3.039 267 N HA 0.320 5.060 4.740 -0.000 0.000 0.257 267 N C 0.249 175.742 175.510 -0.028 0.000 1.497 267 N CA -0.909 52.106 53.050 -0.058 0.000 0.861 267 N CB 0.896 39.232 38.487 -0.251 0.000 1.479 267 N HN 0.391 nan 8.380 nan 0.000 0.547 268 K N 0.376 120.768 120.400 -0.014 0.000 1.981 268 K HA -0.243 4.077 4.320 -0.000 0.000 0.228 268 K C 1.690 178.296 176.600 0.010 0.000 1.050 268 K CA 1.782 58.075 56.287 0.009 0.000 1.001 268 K CB -0.320 32.194 32.500 0.024 0.000 0.738 268 K HN 0.430 nan 8.250 nan 0.000 0.447 269 K N 1.058 121.470 120.400 0.020 0.000 2.089 269 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 269 K C 0.301 176.906 176.600 0.008 0.000 1.048 269 K CA 1.505 57.806 56.287 0.025 0.000 0.926 269 K CB -0.140 32.391 32.500 0.052 0.000 0.714 269 K HN 0.047 nan 8.250 nan 0.000 0.448 270 S N 2.147 117.842 115.700 -0.009 0.000 2.328 270 S HA 0.221 4.691 4.470 -0.000 0.000 0.204 270 S C -1.983 172.618 174.600 0.002 0.000 1.475 270 S CA -1.182 57.014 58.200 -0.007 0.000 1.148 270 S CB 1.643 64.835 63.200 -0.013 0.000 1.077 270 S HN 0.211 nan 8.310 nan 0.000 0.479 271 P HA -0.047 nan 4.420 nan 0.000 0.226 271 P C 0.264 177.572 177.300 0.014 0.000 1.153 271 P CA 0.846 63.954 63.100 0.014 0.000 0.777 271 P CB 0.187 31.894 31.700 0.011 0.000 0.794 272 K N 0.010 120.412 120.400 0.004 0.000 2.618 272 K HA 0.393 4.712 4.320 -0.000 0.000 0.207 272 K C 0.655 177.251 176.600 -0.006 0.000 1.058 272 K CA -0.004 56.280 56.287 -0.004 0.000 1.086 272 K CB 0.529 33.020 32.500 -0.014 0.000 0.827 272 K HN 0.098 nan 8.250 nan 0.000 0.481 273 G N 1.811 110.622 108.800 0.018 0.000 2.828 273 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.463 273 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.463 273 G C 0.073 174.930 174.900 -0.071 0.000 1.394 273 G CA 0.018 45.139 45.100 0.035 0.000 0.862 273 G HN 0.287 nan 8.290 nan 0.000 0.540 274 K N -0.769 119.471 120.400 -0.268 0.000 2.161 274 K HA 0.288 4.608 4.320 -0.000 0.000 0.205 274 K C 1.464 177.880 176.600 -0.306 0.000 1.035 274 K CA 0.003 56.075 56.287 -0.358 0.000 0.970 274 K CB -0.183 31.936 32.500 -0.636 0.000 0.866 274 K HN 0.538 nan 8.250 nan 0.000 0.461 275 L N 3.652 124.627 121.223 -0.413 0.000 2.593 275 L HA -0.031 4.309 4.340 -0.000 0.000 0.287 275 L C 0.096 176.882 176.870 -0.139 0.000 1.243 275 L CA -0.083 54.633 54.840 -0.207 0.000 0.890 275 L CB -0.075 41.905 42.059 -0.132 0.000 1.134 275 L HN 0.194 nan 8.230 nan 0.000 0.502 276 R N 2.142 122.564 120.500 -0.131 0.000 2.438 276 R HA 0.117 4.457 4.340 -0.000 0.000 0.287 276 R C 0.953 177.066 176.300 -0.310 0.000 1.077 276 R CA -0.327 55.619 56.100 -0.257 0.000 1.034 276 R CB 0.509 30.540 30.300 -0.448 0.000 0.993 276 R HN 0.550 nan 8.270 nan 0.000 0.459 277 L N 2.985 124.044 121.223 -0.274 0.000 2.005 277 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 277 L C 1.349 178.094 176.870 -0.209 0.000 1.072 277 L CA 1.818 56.545 54.840 -0.189 0.000 0.744 277 L CB -0.219 41.762 42.059 -0.130 0.000 0.895 277 L HN 0.644 nan 8.230 nan 0.000 0.433 278 L N -0.082 120.945 121.223 -0.327 0.000 2.017 278 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 278 L C 2.337 179.157 176.870 -0.083 0.000 1.073 278 L CA 1.940 56.662 54.840 -0.196 0.000 0.745 278 L CB -1.141 40.805 42.059 -0.187 0.000 0.894 278 L HN 0.498 nan 8.230 nan 0.000 0.432 279 Y N -3.248 117.074 120.300 0.036 0.000 2.557 279 Y HA 0.410 4.960 4.550 -0.000 0.000 0.247 279 Y C 1.568 177.488 175.900 0.032 0.000 1.164 279 Y CA -0.609 57.517 58.100 0.043 0.000 1.218 279 Y CB -0.264 38.205 38.460 0.015 0.000 1.210 279 Y HN 0.088 nan 8.280 nan 0.000 0.529 280 E N -0.445 119.763 120.200 0.013 0.000 3.249 280 E HA 0.071 4.421 4.350 -0.000 0.000 0.184 280 E C 1.444 178.043 176.600 -0.001 0.000 1.163 280 E CA 0.668 57.089 56.400 0.035 0.000 1.353 280 E CB -0.252 29.465 29.700 0.029 0.000 1.466 280 E HN 0.283 nan 8.360 nan 0.000 0.502 281 C N 1.847 121.131 119.300 -0.028 0.000 2.413 281 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 281 C C 2.433 177.437 174.990 0.023 0.000 1.224 281 C CA 0.790 59.810 59.018 0.004 0.000 1.732 281 C CB -1.108 26.623 27.740 -0.014 0.000 2.050 281 C HN 0.445 nan 8.230 nan 0.000 0.463 282 N N 1.104 119.816 118.700 0.020 0.000 2.025 282 N HA -0.093 4.647 4.740 -0.000 0.000 0.194 282 N C -0.546 175.004 175.510 0.066 0.000 1.044 282 N CA 1.793 54.880 53.050 0.060 0.000 0.851 282 N CB -1.826 36.716 38.487 0.091 0.000 1.036 282 N HN 0.334 nan 8.380 nan 0.000 0.422 283 P HA -0.106 nan 4.420 nan 0.000 0.216 283 P C 1.442 178.771 177.300 0.048 0.000 1.153 283 P CA 1.365 64.462 63.100 -0.004 0.000 0.858 283 P CB 0.041 31.711 31.700 -0.049 0.000 0.789 284 M N -1.715 117.905 119.600 0.034 0.000 2.319 284 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 284 M C 2.017 178.354 176.300 0.063 0.000 1.068 284 M CA 1.251 56.570 55.300 0.032 0.000 1.118 284 M CB -1.780 30.799 32.600 -0.036 0.000 1.395 284 M HN -0.108 nan 8.290 nan 0.000 0.435 285 A N -1.024 121.843 122.820 0.079 0.000 1.929 285 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 285 A C 2.136 179.779 177.584 0.099 0.000 1.176 285 A CA 0.883 52.968 52.037 0.079 0.000 0.628 285 A CB -0.902 18.143 19.000 0.076 0.000 0.816 285 A HN 0.466 nan 8.150 nan 0.000 0.444 286 Y N 0.459 120.760 120.300 0.002 0.000 2.163 286 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 286 Y C 2.309 178.208 175.900 -0.002 0.000 1.136 286 Y CA 1.975 60.073 58.100 -0.003 0.000 1.147 286 Y CB -0.148 38.297 38.460 -0.025 0.000 0.987 286 Y HN 0.070 nan 8.280 nan 0.000 0.509 287 V N 0.059 120.059 119.914 0.142 0.000 2.295 287 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 287 V C 2.353 178.442 176.094 -0.009 0.000 1.049 287 V CA 2.164 64.502 62.300 0.062 0.000 1.024 287 V CB -0.702 31.201 31.823 0.132 0.000 0.648 287 V HN 0.458 nan 8.190 nan 0.000 0.447 288 M N -0.196 119.413 119.600 0.014 0.000 2.159 288 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 288 M C 1.993 178.273 176.300 -0.034 0.000 1.063 288 M CA 1.708 57.009 55.300 0.001 0.000 1.110 288 M CB -0.641 31.973 32.600 0.024 0.000 1.374 288 M HN 0.344 nan 8.290 nan 0.000 0.411 289 E N -0.924 119.235 120.200 -0.067 0.000 2.107 289 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 289 E C 1.761 178.276 176.600 -0.141 0.000 0.982 289 E CA 0.659 57.003 56.400 -0.093 0.000 0.809 289 E CB 0.076 29.719 29.700 -0.096 0.000 0.756 289 E HN 0.300 nan 8.360 nan 0.000 0.459 290 K N 0.104 120.363 120.400 -0.235 0.000 2.283 290 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 290 K C 1.422 177.953 176.600 -0.115 0.000 1.048 290 K CA 0.651 56.800 56.287 -0.229 0.000 0.948 290 K CB 0.086 32.383 32.500 -0.337 0.000 0.742 290 K HN 0.023 nan 8.250 nan 0.000 0.458 291 A N -0.019 122.752 122.820 -0.083 0.000 2.379 291 A HA 0.367 4.687 4.320 -0.000 0.000 0.236 291 A C 1.097 178.660 177.584 -0.034 0.000 1.272 291 A CA 0.600 52.608 52.037 -0.048 0.000 0.886 291 A CB -0.138 18.841 19.000 -0.034 0.000 0.962 291 A HN 0.301 nan 8.150 nan 0.000 0.504 292 G N -1.677 107.098 108.800 -0.041 0.000 2.136 292 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.242 292 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.242 292 G C 0.625 175.518 174.900 -0.012 0.000 0.989 292 G CA 0.372 45.457 45.100 -0.024 0.000 0.682 292 G HN 1.360 nan 8.290 nan 0.000 0.522 293 G N -1.267 107.525 108.800 -0.013 0.000 2.705 293 G HA2 0.808 4.767 3.960 -0.000 0.000 0.299 293 G HA3 0.808 4.767 3.960 -0.000 0.000 0.299 293 G C -0.310 174.591 174.900 0.003 0.000 1.315 293 G CA -1.092 44.010 45.100 0.004 0.000 1.045 293 G HN 0.634 nan 8.290 nan 0.000 0.517 294 L N -0.624 120.608 121.223 0.015 0.000 2.341 294 L HA 0.770 5.110 4.340 -0.000 0.000 0.267 294 L C -0.194 176.689 176.870 0.022 0.000 1.009 294 L CA -1.138 53.709 54.840 0.012 0.000 0.819 294 L CB 2.422 44.487 42.059 0.009 0.000 1.323 294 L HN 0.651 nan 8.230 nan 0.000 0.425 295 A N 0.875 123.706 122.820 0.017 0.000 2.442 295 A HA 0.675 4.995 4.320 -0.000 0.000 0.284 295 A C -0.748 176.840 177.584 0.006 0.000 1.058 295 A CA -0.378 51.675 52.037 0.027 0.000 0.738 295 A CB 1.800 20.825 19.000 0.041 0.000 1.242 295 A HN 0.591 nan 8.150 nan 0.000 0.421 296 T N -0.010 114.537 114.554 -0.012 0.000 2.896 296 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 296 T C 1.196 175.853 174.700 -0.071 0.000 1.108 296 T CA 0.500 62.573 62.100 -0.046 0.000 1.004 296 T CB 1.530 70.357 68.868 -0.068 0.000 1.159 296 T HN 1.231 nan 8.240 nan 0.000 0.499 297 T N -0.393 114.099 114.554 -0.103 0.000 3.067 297 T HA 0.390 4.740 4.350 -0.000 0.000 0.257 297 T C 1.570 176.118 174.700 -0.253 0.000 1.105 297 T CA 1.259 63.284 62.100 -0.125 0.000 1.104 297 T CB -0.141 68.661 68.868 -0.109 0.000 0.925 297 T HN 1.557 nan 8.240 nan 0.000 0.498 298 G N 0.703 109.298 108.800 -0.343 0.000 2.380 298 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.197 298 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.197 298 G C 0.865 175.388 174.900 -0.630 0.000 1.001 298 G CA 0.229 44.883 45.100 -0.744 0.000 0.668 298 G HN 0.434 nan 8.290 nan 0.000 0.483 299 K N 0.459 120.643 120.400 -0.361 0.000 2.380 299 K HA 0.308 4.628 4.320 -0.000 0.000 0.200 299 K C 0.926 177.452 176.600 -0.123 0.000 1.201 299 K CA 1.262 57.420 56.287 -0.215 0.000 0.916 299 K CB 0.363 32.762 32.500 -0.168 0.000 1.187 299 K HN 0.620 nan 8.250 nan 0.000 0.498 300 E N -0.523 119.612 120.200 -0.109 0.000 2.423 300 E HA 0.603 4.953 4.350 -0.000 0.000 0.269 300 E C -1.082 175.486 176.600 -0.054 0.000 0.948 300 E CA -1.259 55.102 56.400 -0.065 0.000 0.802 300 E CB 1.143 30.814 29.700 -0.048 0.000 1.339 300 E HN -0.081 nan 8.360 nan 0.000 0.445 301 A N 1.008 123.810 122.820 -0.030 0.000 2.362 301 A HA 0.358 4.678 4.320 -0.000 0.000 0.276 301 A C 1.224 178.805 177.584 -0.005 0.000 1.153 301 A CA -0.520 51.508 52.037 -0.014 0.000 0.813 301 A CB 0.363 19.362 19.000 -0.001 0.000 1.081 301 A HN 0.442 nan 8.150 nan 0.000 0.507 302 V N 3.503 123.417 119.914 0.000 0.000 2.252 302 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 302 V C 2.332 178.443 176.094 0.029 0.000 1.056 302 V CA 2.447 64.753 62.300 0.010 0.000 1.022 302 V CB -0.966 30.870 31.823 0.022 0.000 0.641 302 V HN 0.854 nan 8.190 nan 0.000 0.445 303 L N -0.170 121.083 121.223 0.050 0.000 2.549 303 L HA -0.128 4.212 4.340 -0.000 0.000 0.230 303 L C 1.661 178.571 176.870 0.066 0.000 1.162 303 L CA 0.985 55.874 54.840 0.081 0.000 0.834 303 L CB -0.484 41.641 42.059 0.110 0.000 0.947 303 L HN 0.392 nan 8.230 nan 0.000 0.452 304 D N -0.403 120.020 120.400 0.037 0.000 2.379 304 D HA 0.216 4.856 4.640 -0.000 0.000 0.208 304 D C 0.816 177.122 176.300 0.010 0.000 1.065 304 D CA 0.118 54.134 54.000 0.026 0.000 0.848 304 D CB 0.630 41.440 40.800 0.017 0.000 0.949 304 D HN 0.220 nan 8.370 nan 0.000 0.509 305 I N 1.794 122.366 120.570 0.003 0.000 2.533 305 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 305 I C 0.215 176.322 176.117 -0.017 0.000 1.109 305 I CA -0.110 61.183 61.300 -0.012 0.000 1.412 305 I CB 1.128 39.116 38.000 -0.019 0.000 1.396 305 I HN -0.363 nan 8.210 nan 0.000 0.543 306 V N 9.266 129.165 119.914 -0.025 0.000 2.385 306 V HA 0.222 4.341 4.120 -0.000 0.000 0.269 306 V C -1.590 174.476 176.094 -0.047 0.000 1.043 306 V CA -1.358 60.920 62.300 -0.037 0.000 0.906 306 V CB 0.597 32.399 31.823 -0.034 0.000 0.995 306 V HN 0.646 nan 8.190 nan 0.000 0.467 307 P HA 0.268 nan 4.420 nan 0.000 0.276 307 P C 0.288 177.549 177.300 -0.064 0.000 1.244 307 P CA -0.134 62.925 63.100 -0.067 0.000 0.801 307 P CB 1.366 33.014 31.700 -0.087 0.000 1.006 308 T N -4.297 110.223 114.554 -0.056 0.000 3.087 308 T HA 0.182 4.532 4.350 -0.000 0.000 0.283 308 T C -0.187 174.485 174.700 -0.046 0.000 0.956 308 T CA -0.103 61.968 62.100 -0.048 0.000 0.894 308 T CB -0.074 68.774 68.868 -0.034 0.000 1.160 308 T HN 0.378 nan 8.240 nan 0.000 0.532 309 D N 1.311 121.679 120.400 -0.053 0.000 2.855 309 D HA 0.291 4.931 4.640 -0.000 0.000 0.241 309 D C 1.278 177.525 176.300 -0.088 0.000 1.277 309 D CA -0.941 53.031 54.000 -0.048 0.000 0.918 309 D CB 1.541 42.332 40.800 -0.015 0.000 1.462 309 D HN 0.294 nan 8.370 nan 0.000 0.559 310 I N 1.266 121.751 120.570 -0.142 0.000 2.530 310 I HA -0.149 4.021 4.170 -0.000 0.000 0.257 310 I C 0.263 176.203 176.117 -0.294 0.000 1.179 310 I CA 1.298 62.453 61.300 -0.240 0.000 1.440 310 I CB -0.266 37.535 38.000 -0.331 0.000 1.087 310 I HN 0.297 nan 8.210 nan 0.000 0.440 311 H N 0.624 119.702 119.070 0.013 0.000 2.488 311 H HA 0.300 4.856 4.556 -0.000 0.000 0.294 311 H C 0.395 175.690 175.328 -0.055 0.000 1.088 311 H CA -0.484 55.577 56.048 0.021 0.000 1.086 311 H CB 0.147 29.957 29.762 0.081 0.000 1.569 311 H HN 0.460 nan 8.280 nan 0.000 0.548 312 Q N 1.768 121.556 119.800 -0.021 0.000 2.395 312 Q HA 0.098 4.438 4.340 -0.000 0.000 0.271 312 Q C -0.284 175.668 176.000 -0.080 0.000 1.026 312 Q CA -0.017 55.760 55.803 -0.043 0.000 0.900 312 Q CB 0.764 29.464 28.738 -0.062 0.000 1.266 312 Q HN 0.447 nan 8.270 nan 0.000 0.430 313 R N 1.068 121.533 120.500 -0.059 0.000 2.720 313 R HA 0.830 5.170 4.340 -0.000 0.000 0.272 313 R C -1.255 175.006 176.300 -0.065 0.000 0.991 313 R CA -0.508 55.548 56.100 -0.074 0.000 1.010 313 R CB 1.917 32.181 30.300 -0.059 0.000 1.141 313 R HN 0.684 nan 8.270 nan 0.000 0.494 314 A N 2.065 124.845 122.820 -0.067 0.000 2.589 314 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 314 A C -2.802 174.764 177.584 -0.030 0.000 1.062 314 A CA -1.640 50.369 52.037 -0.047 0.000 0.686 314 A CB 1.819 20.791 19.000 -0.047 0.000 1.282 314 A HN 0.395 nan 8.150 nan 0.000 0.404 315 P HA 0.618 nan 4.420 nan 0.000 0.278 315 P C -0.817 176.490 177.300 0.012 0.000 1.238 315 P CA -0.101 63.007 63.100 0.015 0.000 0.794 315 P CB 0.898 32.594 31.700 -0.006 0.000 0.955 316 I N 2.482 123.081 120.570 0.049 0.000 2.692 316 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 316 I C -1.597 174.542 176.117 0.038 0.000 1.200 316 I CA -0.843 60.489 61.300 0.052 0.000 1.036 316 I CB 1.324 39.387 38.000 0.106 0.000 1.258 316 I HN 0.180 nan 8.210 nan 0.000 0.421 317 I N 8.262 128.842 120.570 0.017 0.000 2.478 317 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 317 I C -1.314 174.829 176.117 0.044 0.000 1.042 317 I CA -0.629 60.665 61.300 -0.009 0.000 1.067 317 I CB 1.771 39.732 38.000 -0.065 0.000 1.233 317 I HN 0.367 nan 8.210 nan 0.000 0.431 318 L N 4.210 125.501 121.223 0.113 0.000 2.479 318 L HA 1.152 5.492 4.340 -0.000 0.000 0.255 318 L C -0.093 176.858 176.870 0.134 0.000 1.026 318 L CA -0.362 54.549 54.840 0.119 0.000 0.842 318 L CB 1.558 43.703 42.059 0.143 0.000 1.444 318 L HN 0.754 nan 8.230 nan 0.000 0.409 319 G N -0.659 108.198 108.800 0.094 0.000 2.260 319 G HA2 0.153 4.113 3.960 -0.000 0.000 0.250 319 G HA3 0.153 4.113 3.960 -0.000 0.000 0.250 319 G C -1.104 173.840 174.900 0.073 0.000 1.340 319 G CA -0.430 44.727 45.100 0.095 0.000 1.056 319 G HN 0.859 nan 8.290 nan 0.000 0.471 320 S N 3.315 119.068 115.700 0.088 0.000 2.563 320 S HA 0.282 4.752 4.470 -0.000 0.000 0.294 320 S C -0.534 174.107 174.600 0.068 0.000 1.279 320 S CA 0.220 58.466 58.200 0.076 0.000 1.069 320 S CB 1.455 64.714 63.200 0.098 0.000 0.828 320 S HN 0.574 nan 8.310 nan 0.000 0.497 321 P HA -0.217 nan 4.420 nan 0.000 0.215 321 P C 1.035 178.364 177.300 0.048 0.000 1.163 321 P CA 1.421 64.544 63.100 0.038 0.000 0.894 321 P CB 0.214 31.931 31.700 0.028 0.000 0.791 322 E N -0.484 119.753 120.200 0.062 0.000 2.077 322 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 322 E C 1.933 178.592 176.600 0.099 0.000 0.989 322 E CA 1.144 57.588 56.400 0.074 0.000 0.800 322 E CB -0.339 29.409 29.700 0.080 0.000 0.746 322 E HN 0.294 nan 8.360 nan 0.000 0.452 323 D N 0.112 120.591 120.400 0.132 0.000 2.097 323 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 323 D C 2.121 178.458 176.300 0.062 0.000 0.989 323 D CA 0.867 54.971 54.000 0.174 0.000 0.827 323 D CB -0.177 40.776 40.800 0.255 0.000 0.966 323 D HN 0.040 nan 8.370 nan 0.000 0.456 324 V N 1.637 121.566 119.914 0.025 0.000 2.295 324 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 324 V C 2.811 178.887 176.094 -0.029 0.000 1.049 324 V CA 2.241 64.519 62.300 -0.036 0.000 1.024 324 V CB -1.077 30.741 31.823 -0.009 0.000 0.648 324 V HN 0.359 nan 8.190 nan 0.000 0.447 325 T N -0.973 113.587 114.554 0.009 0.000 2.720 325 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 325 T C 1.750 176.465 174.700 0.025 0.000 1.037 325 T CA 1.835 63.946 62.100 0.017 0.000 1.144 325 T CB -0.456 68.428 68.868 0.027 0.000 0.864 325 T HN 0.651 nan 8.240 nan 0.000 0.444 326 E N 0.635 120.861 120.200 0.045 0.000 2.085 326 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 326 E C 2.145 178.778 176.600 0.055 0.000 0.994 326 E CA 1.159 57.605 56.400 0.076 0.000 0.801 326 E CB -0.291 29.496 29.700 0.145 0.000 0.743 326 E HN 0.445 nan 8.360 nan 0.000 0.453 327 L N 0.758 121.946 121.223 -0.058 0.000 2.072 327 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 327 L C 2.141 179.011 176.870 -0.001 0.000 1.079 327 L CA 1.389 56.123 54.840 -0.177 0.000 0.752 327 L CB -0.468 41.263 42.059 -0.547 0.000 0.906 327 L HN 0.265 nan 8.230 nan 0.000 0.436 328 L N -0.472 120.768 121.223 0.029 0.000 2.042 328 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 328 L C 2.540 179.469 176.870 0.098 0.000 1.076 328 L CA 1.733 56.626 54.840 0.087 0.000 0.749 328 L CB -0.481 41.593 42.059 0.026 0.000 0.893 328 L HN 0.371 nan 8.230 nan 0.000 0.432 329 E N -0.246 119.988 120.200 0.058 0.000 2.153 329 E HA -0.220 4.129 4.350 -0.000 0.000 0.194 329 E C 2.186 178.819 176.600 0.055 0.000 0.988 329 E CA 0.876 57.310 56.400 0.057 0.000 0.811 329 E CB 0.064 29.792 29.700 0.046 0.000 0.746 329 E HN 0.402 nan 8.360 nan 0.000 0.466 330 I N 0.274 120.852 120.570 0.013 0.000 2.179 330 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 330 I C 2.054 178.077 176.117 -0.155 0.000 1.088 330 I CA 1.509 62.764 61.300 -0.075 0.000 1.357 330 I CB -1.187 36.693 38.000 -0.200 0.000 1.051 330 I HN 0.146 nan 8.210 nan 0.000 0.409 331 Y N 2.019 122.243 120.300 -0.128 0.000 2.128 331 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 331 Y C 2.895 178.784 175.900 -0.017 0.000 1.154 331 Y CA 1.971 60.000 58.100 -0.117 0.000 1.149 331 Y CB -0.567 37.836 38.460 -0.094 0.000 0.976 331 Y HN 0.389 nan 8.280 nan 0.000 0.505 332 Q N 0.219 120.121 119.800 0.171 0.000 2.369 332 Q HA -0.158 4.181 4.340 -0.000 0.000 0.206 332 Q C 1.961 178.034 176.000 0.120 0.000 0.963 332 Q CA 1.307 57.184 55.803 0.123 0.000 0.894 332 Q CB -0.349 28.438 28.738 0.082 0.000 0.965 332 Q HN 0.454 nan 8.270 nan 0.000 0.475 333 K N 0.432 120.919 120.400 0.145 0.000 2.062 333 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 333 K C 1.608 178.318 176.600 0.184 0.000 1.051 333 K CA 1.321 57.700 56.287 0.154 0.000 0.941 333 K CB 0.023 32.631 32.500 0.180 0.000 0.719 333 K HN 0.249 nan 8.250 nan 0.000 0.440 334 H N 0.296 119.370 119.070 0.006 0.000 2.389 334 H HA 0.104 4.660 4.556 -0.000 0.000 0.299 334 H C 0.864 176.207 175.328 0.024 0.000 1.081 334 H CA 0.830 56.880 56.048 0.004 0.000 1.345 334 H CB -0.418 29.334 29.762 -0.016 0.000 1.393 334 H HN 0.299 nan 8.280 nan 0.000 0.520 335 A N 0.000 122.926 122.820 0.176 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.104 52.037 0.111 0.000 0.836 335 A CB 0.000 19.062 19.000 0.104 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486