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 1fpl_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI 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 0.000 175.536 175.510 0.043 0.000 1.280 9 N CA 0.000 53.070 53.050 0.033 0.000 0.885 9 N CB 0.000 38.506 38.487 0.032 0.000 1.341 10 I N 0.639 121.235 120.570 0.044 0.000 2.598 10 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 10 I C -0.955 175.210 176.117 0.080 0.000 1.140 10 I CA -0.082 61.252 61.300 0.055 0.000 1.420 10 I CB 0.097 38.125 38.000 0.047 0.000 1.387 10 I HN 0.322 nan 8.210 nan 0.000 0.553 11 V N 6.972 126.949 119.914 0.105 0.000 2.417 11 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 11 V C 0.277 176.491 176.094 0.201 0.000 1.024 11 V CA -0.487 61.909 62.300 0.160 0.000 0.861 11 V CB 1.469 33.411 31.823 0.198 0.000 0.985 11 V HN 0.854 nan 8.190 nan 0.000 0.436 12 T N 1.876 116.546 114.554 0.193 0.000 2.943 12 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 12 T C 0.862 175.665 174.700 0.172 0.000 1.015 12 T CA -0.594 61.617 62.100 0.184 0.000 1.042 12 T CB 1.764 70.701 68.868 0.115 0.000 1.055 12 T HN 0.293 nan 8.240 nan 0.000 0.500 13 L N 1.752 122.990 121.223 0.025 0.000 2.012 13 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 13 L C 2.625 179.449 176.870 -0.076 0.000 1.073 13 L CA 2.258 56.895 54.840 -0.338 0.000 0.748 13 L CB -1.523 40.179 42.059 -0.596 0.000 0.891 13 L HN 0.980 nan 8.230 nan 0.000 0.431 14 T N -0.336 114.211 114.554 -0.012 0.000 2.665 14 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 14 T C 1.982 176.709 174.700 0.045 0.000 1.035 14 T CA 1.915 64.020 62.100 0.009 0.000 1.151 14 T CB -0.340 68.537 68.868 0.016 0.000 0.862 14 T HN 0.398 nan 8.240 nan 0.000 0.438 15 R N -0.167 120.383 120.500 0.084 0.000 2.066 15 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 15 R C 2.304 178.677 176.300 0.121 0.000 1.131 15 R CA 1.360 57.514 56.100 0.091 0.000 0.955 15 R CB -0.554 29.808 30.300 0.104 0.000 0.851 15 R HN 0.411 nan 8.270 nan 0.000 0.432 16 F N 1.075 121.046 119.950 0.036 0.000 2.065 16 F HA -0.238 4.288 4.527 -0.000 0.000 0.298 16 F C 2.020 177.828 175.800 0.014 0.000 1.112 16 F CA 1.761 59.799 58.000 0.064 0.000 1.212 16 F CB -0.491 38.609 39.000 0.168 0.000 0.975 16 F HN -0.162 nan 8.300 nan 0.000 0.476 17 V N 0.390 120.417 119.914 0.189 0.000 2.287 17 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 17 V C 2.391 178.452 176.094 -0.055 0.000 1.053 17 V CA 2.256 64.584 62.300 0.046 0.000 1.027 17 V CB -0.582 31.256 31.823 0.026 0.000 0.646 17 V HN 0.524 nan 8.190 nan 0.000 0.447 18 M N 0.151 119.732 119.600 -0.031 0.000 2.067 18 M HA -0.192 4.287 4.480 -0.000 0.000 0.260 18 M C 2.110 178.371 176.300 -0.065 0.000 1.069 18 M CA 2.197 57.474 55.300 -0.039 0.000 1.117 18 M CB -0.691 31.899 32.600 -0.018 0.000 1.334 18 M HN 0.401 nan 8.290 nan 0.000 0.407 19 E N -0.864 119.287 120.200 -0.083 0.000 2.097 19 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 19 E C 1.972 178.479 176.600 -0.156 0.000 1.000 19 E CA 1.407 57.743 56.400 -0.106 0.000 0.804 19 E CB -0.024 29.611 29.700 -0.108 0.000 0.740 19 E HN 0.559 nan 8.360 nan 0.000 0.454 20 Q N -0.609 119.042 119.800 -0.249 0.000 2.119 20 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 20 Q C 2.200 178.127 176.000 -0.123 0.000 0.972 20 Q CA 1.375 57.032 55.803 -0.244 0.000 0.847 20 Q CB -0.485 28.038 28.738 -0.357 0.000 0.903 20 Q HN 0.418 nan 8.270 nan 0.000 0.433 21 G N 0.851 109.596 108.800 -0.092 0.000 2.422 21 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 21 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 21 G C 1.583 176.462 174.900 -0.034 0.000 1.140 21 G CA 0.207 45.279 45.100 -0.047 0.000 0.775 21 G HN 0.214 nan 8.290 nan 0.000 0.545 22 R N 0.455 120.929 120.500 -0.044 0.000 2.062 22 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 22 R C 2.599 178.880 176.300 -0.030 0.000 1.136 22 R CA 1.232 57.313 56.100 -0.032 0.000 0.948 22 R CB -0.355 29.925 30.300 -0.033 0.000 0.845 22 R HN 0.282 nan 8.270 nan 0.000 0.430 23 K N 0.640 121.013 120.400 -0.045 0.000 2.103 23 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 23 K C 2.058 178.644 176.600 -0.024 0.000 1.048 23 K CA 1.519 57.784 56.287 -0.037 0.000 0.930 23 K CB -0.145 32.323 32.500 -0.053 0.000 0.716 23 K HN 0.151 nan 8.250 nan 0.000 0.444 24 A N 0.775 123.581 122.820 -0.024 0.000 2.066 24 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 24 A C 0.476 178.063 177.584 0.004 0.000 1.157 24 A CA 0.563 52.597 52.037 -0.006 0.000 0.670 24 A CB -0.199 18.800 19.000 -0.001 0.000 0.804 24 A HN 0.346 nan 8.150 nan 0.000 0.453 25 R N -1.640 118.859 120.500 -0.001 0.000 3.532 25 R HA -0.142 4.197 4.340 -0.000 0.000 0.284 25 R C 0.563 176.872 176.300 0.014 0.000 1.140 25 R CA 0.176 56.278 56.100 0.004 0.000 0.768 25 R CB -2.348 27.956 30.300 0.005 0.000 1.252 25 R HN 0.634 nan 8.270 nan 0.000 0.454 26 G N -0.283 108.528 108.800 0.018 0.000 2.507 26 G HA2 0.259 4.219 3.960 -0.000 0.000 0.271 26 G HA3 0.259 4.219 3.960 -0.000 0.000 0.271 26 G C 1.128 176.046 174.900 0.030 0.000 1.189 26 G CA 0.107 45.228 45.100 0.036 0.000 0.859 26 G HN 0.251 nan 8.290 nan 0.000 0.542 27 T N -2.149 112.429 114.554 0.040 0.000 3.228 27 T HA 0.257 4.607 4.350 -0.000 0.000 0.261 27 T C 1.810 176.529 174.700 0.032 0.000 1.171 27 T CA 0.907 63.026 62.100 0.031 0.000 1.056 27 T CB -0.268 68.619 68.868 0.031 0.000 0.938 27 T HN 2.074 nan 8.240 nan 0.000 0.539 28 G N 1.093 109.914 108.800 0.036 0.000 2.159 28 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.256 28 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.256 28 G C 0.503 175.431 174.900 0.046 0.000 0.977 28 G CA 0.547 45.663 45.100 0.026 0.000 0.652 28 G HN 0.613 nan 8.290 nan 0.000 0.531 29 E N -0.594 119.659 120.200 0.089 0.000 2.072 29 E HA 0.104 4.454 4.350 -0.000 0.000 0.190 29 E C 2.425 179.117 176.600 0.153 0.000 0.982 29 E CA 1.188 57.672 56.400 0.140 0.000 0.803 29 E CB -0.132 29.681 29.700 0.188 0.000 0.755 29 E HN 0.621 nan 8.360 nan 0.000 0.453 30 M N 0.059 119.744 119.600 0.142 0.000 2.175 30 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 30 M C 1.924 178.166 176.300 -0.096 0.000 1.063 30 M CA 1.490 56.740 55.300 -0.083 0.000 1.119 30 M CB 0.064 32.564 32.600 -0.167 0.000 1.377 30 M HN 0.050 nan 8.290 nan 0.000 0.415 31 T N 0.564 115.095 114.554 -0.039 0.000 2.720 31 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 31 T C 1.792 176.461 174.700 -0.050 0.000 1.037 31 T CA 1.302 63.373 62.100 -0.047 0.000 1.144 31 T CB -0.237 68.615 68.868 -0.028 0.000 0.864 31 T HN 0.463 nan 8.240 nan 0.000 0.444 32 Q N 0.284 120.070 119.800 -0.023 0.000 2.096 32 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 32 Q C 2.435 178.411 176.000 -0.042 0.000 0.982 32 Q CA 1.056 56.849 55.803 -0.017 0.000 0.850 32 Q CB -0.621 28.130 28.738 0.022 0.000 0.901 32 Q HN 0.403 nan 8.270 nan 0.000 0.422 33 L N 0.543 121.730 121.223 -0.059 0.000 1.994 33 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 33 L C 2.182 178.946 176.870 -0.177 0.000 1.071 33 L CA 1.573 56.346 54.840 -0.112 0.000 0.745 33 L CB -0.693 41.269 42.059 -0.162 0.000 0.892 33 L HN 0.150 nan 8.230 nan 0.000 0.431 34 L N -0.560 120.551 121.223 -0.187 0.000 2.191 34 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 34 L C 2.146 178.902 176.870 -0.191 0.000 1.103 34 L CA 1.548 56.258 54.840 -0.216 0.000 0.769 34 L CB -0.686 41.272 42.059 -0.168 0.000 0.908 34 L HN 0.473 nan 8.230 nan 0.000 0.438 35 N N -1.055 117.566 118.700 -0.131 0.000 2.250 35 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 35 N C 1.948 177.398 175.510 -0.100 0.000 1.017 35 N CA 0.960 53.950 53.050 -0.100 0.000 0.866 35 N CB 0.140 38.591 38.487 -0.061 0.000 0.985 35 N HN 0.140 nan 8.380 nan 0.000 0.429 36 S N 0.968 116.604 115.700 -0.107 0.000 2.368 36 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 36 S C 1.820 176.328 174.600 -0.153 0.000 1.029 36 S CA 0.594 58.732 58.200 -0.103 0.000 0.988 36 S CB -0.238 62.908 63.200 -0.091 0.000 0.838 36 S HN 0.191 nan 8.310 nan 0.000 0.462 37 L N 1.596 122.680 121.223 -0.231 0.000 1.970 37 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 37 L C 2.652 179.376 176.870 -0.243 0.000 1.071 37 L CA 1.834 56.475 54.840 -0.332 0.000 0.751 37 L CB -1.120 40.615 42.059 -0.540 0.000 0.889 37 L HN 0.515 nan 8.230 nan 0.000 0.432 38 C N -1.099 118.071 119.300 -0.217 0.000 2.391 38 C HA -0.247 4.213 4.460 -0.000 0.000 0.276 38 C C 2.757 177.762 174.990 0.025 0.000 1.217 38 C CA 1.911 60.865 59.018 -0.107 0.000 1.766 38 C CB -1.186 26.492 27.740 -0.104 0.000 2.046 38 C HN 0.674 nan 8.230 nan 0.000 0.475 39 T N 0.654 115.194 114.554 -0.022 0.000 2.777 39 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 39 T C 2.132 176.827 174.700 -0.009 0.000 1.040 39 T CA 1.725 63.822 62.100 -0.005 0.000 1.141 39 T CB -0.522 68.330 68.868 -0.027 0.000 0.868 39 T HN 0.745 nan 8.240 nan 0.000 0.444 40 A N 0.733 123.524 122.820 -0.048 0.000 1.972 40 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 40 A C 2.509 180.097 177.584 0.007 0.000 1.169 40 A CA 1.077 53.083 52.037 -0.051 0.000 0.635 40 A CB -0.811 18.119 19.000 -0.118 0.000 0.810 40 A HN 0.369 nan 8.150 nan 0.000 0.446 41 V N -0.131 119.818 119.914 0.059 0.000 2.548 41 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 41 V C 2.355 178.583 176.094 0.223 0.000 1.055 41 V CA 2.131 64.551 62.300 0.200 0.000 1.065 41 V CB -0.494 31.466 31.823 0.228 0.000 0.681 41 V HN 0.533 nan 8.190 nan 0.000 0.462 42 K N 0.047 120.543 120.400 0.160 0.000 2.167 42 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 42 K C 2.259 178.856 176.600 -0.005 0.000 1.052 42 K CA 1.169 57.495 56.287 0.066 0.000 0.956 42 K CB -0.237 32.275 32.500 0.021 0.000 0.735 42 K HN 0.460 nan 8.250 nan 0.000 0.451 43 A N 1.306 124.120 122.820 -0.010 0.000 1.898 43 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 43 A C 2.050 179.587 177.584 -0.079 0.000 1.181 43 A CA 1.124 53.136 52.037 -0.041 0.000 0.620 43 A CB -0.427 18.552 19.000 -0.035 0.000 0.819 43 A HN 0.137 nan 8.150 nan 0.000 0.442 44 I N -1.031 119.482 120.570 -0.095 0.000 2.252 44 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 44 I C 2.760 178.621 176.117 -0.427 0.000 1.102 44 I CA 1.297 62.470 61.300 -0.210 0.000 1.385 44 I CB -0.249 37.656 38.000 -0.159 0.000 1.064 44 I HN 0.339 nan 8.210 nan 0.000 0.414 45 S N 0.149 115.603 115.700 -0.410 0.000 2.370 45 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 45 S C 2.095 176.564 174.600 -0.218 0.000 1.033 45 S CA 2.302 60.261 58.200 -0.402 0.000 1.011 45 S CB -0.298 62.881 63.200 -0.036 0.000 0.852 45 S HN 0.442 nan 8.310 nan 0.000 0.457 46 T N 1.708 116.178 114.554 -0.141 0.000 2.777 46 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 46 T C 2.051 176.697 174.700 -0.090 0.000 1.040 46 T CA 1.238 63.283 62.100 -0.092 0.000 1.141 46 T CB -0.580 68.247 68.868 -0.068 0.000 0.868 46 T HN 0.497 nan 8.240 nan 0.000 0.444 47 A N 0.931 123.686 122.820 -0.109 0.000 1.898 47 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 47 A C 2.570 180.099 177.584 -0.091 0.000 1.181 47 A CA 1.154 53.141 52.037 -0.084 0.000 0.620 47 A CB -1.002 17.948 19.000 -0.083 0.000 0.819 47 A HN 0.336 nan 8.150 nan 0.000 0.442 48 V N -0.145 119.672 119.914 -0.161 0.000 2.332 48 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 48 V C 2.498 178.550 176.094 -0.071 0.000 1.055 48 V CA 2.279 64.493 62.300 -0.143 0.000 1.038 48 V CB -0.734 30.907 31.823 -0.303 0.000 0.651 48 V HN 0.475 nan 8.190 nan 0.000 0.450 49 R N 0.051 120.509 120.500 -0.070 0.000 2.339 49 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 49 R C 0.683 176.973 176.300 -0.017 0.000 1.018 49 R CA 0.134 56.215 56.100 -0.031 0.000 1.036 49 R CB -0.197 30.086 30.300 -0.029 0.000 0.899 49 R HN 0.277 nan 8.270 nan 0.000 0.473 50 K N -1.775 118.616 120.400 -0.015 0.000 3.192 50 K HA -0.174 4.146 4.320 -0.000 0.000 0.278 50 K C -0.656 175.954 176.600 0.016 0.000 1.164 50 K CA 0.961 57.252 56.287 0.008 0.000 0.816 50 K CB -2.535 29.975 32.500 0.016 0.000 1.256 50 K HN 0.323 nan 8.250 nan 0.000 0.497 51 A N 0.185 123.008 122.820 0.004 0.000 2.451 51 A HA 0.504 4.823 4.320 -0.000 0.000 0.266 51 A C 1.516 179.124 177.584 0.039 0.000 1.119 51 A CA 1.064 53.109 52.037 0.014 0.000 0.786 51 A CB 0.153 19.150 19.000 -0.005 0.000 1.061 51 A HN 1.181 nan 8.150 nan 0.000 0.503 52 G N 1.935 110.782 108.800 0.079 0.000 2.157 52 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 52 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 52 G C 0.842 175.859 174.900 0.194 0.000 0.979 52 G CA 0.349 45.544 45.100 0.159 0.000 0.650 52 G HN 1.083 nan 8.290 nan 0.000 0.529 53 I N 0.615 121.267 120.570 0.137 0.000 2.454 53 I HA 0.021 4.191 4.170 -0.000 0.000 0.254 53 I C 2.741 179.001 176.117 0.239 0.000 1.156 53 I CA 1.862 63.270 61.300 0.178 0.000 1.433 53 I CB -0.170 37.922 38.000 0.154 0.000 1.082 53 I HN 0.379 nan 8.210 nan 0.000 0.432 54 A N -0.322 122.581 122.820 0.139 0.000 2.131 54 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 54 A C 1.761 179.332 177.584 -0.022 0.000 1.158 54 A CA 1.790 53.860 52.037 0.056 0.000 0.665 54 A CB -1.021 17.945 19.000 -0.057 0.000 0.795 54 A HN 0.622 nan 8.150 nan 0.000 0.460 55 H N -0.673 118.445 119.070 0.081 0.000 2.482 55 H HA 0.164 4.720 4.556 -0.000 0.000 0.286 55 H C 1.785 177.121 175.328 0.012 0.000 1.017 55 H CA 1.269 57.341 56.048 0.040 0.000 1.322 55 H CB -0.007 29.766 29.762 0.019 0.000 1.426 55 H HN 0.431 nan 8.280 nan 0.000 0.546 56 L N -0.880 120.404 121.223 0.102 0.000 2.179 56 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 56 L C 0.763 177.482 176.870 -0.251 0.000 1.096 56 L CA 0.821 55.609 54.840 -0.086 0.000 0.779 56 L CB -0.273 41.695 42.059 -0.151 0.000 0.922 56 L HN 0.287 nan 8.230 nan 0.000 0.443 57 Y N 0.928 121.227 120.300 -0.002 0.000 2.627 57 Y HA 0.246 4.796 4.550 -0.000 0.000 0.339 57 Y C 1.553 177.435 175.900 -0.030 0.000 1.137 57 Y CA 0.148 58.238 58.100 -0.017 0.000 1.361 57 Y CB -0.564 37.883 38.460 -0.021 0.000 1.180 57 Y HN 0.268 nan 8.280 nan 0.000 0.512 58 G N 0.837 109.645 108.800 0.013 0.000 2.249 58 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.273 58 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.273 58 G C 0.997 175.890 174.900 -0.012 0.000 1.036 58 G CA 0.568 45.669 45.100 0.002 0.000 0.824 58 G HN 0.651 nan 8.290 nan 0.000 0.504 59 I N 0.044 120.580 120.570 -0.058 0.000 3.334 59 I HA 0.347 4.517 4.170 -0.000 0.000 0.282 59 I C 1.534 177.605 176.117 -0.076 0.000 1.313 59 I CA 1.223 62.463 61.300 -0.101 0.000 1.396 59 I CB -0.282 37.583 38.000 -0.225 0.000 1.054 59 I HN 1.637 nan 8.210 nan 0.000 0.495 60 A N -0.169 122.629 122.820 -0.037 0.000 2.490 60 A HA 0.218 4.538 4.320 -0.000 0.000 0.684 60 A C 0.194 177.801 177.584 0.039 0.000 0.174 60 A CA 0.232 52.272 52.037 0.005 0.000 0.057 60 A CB -1.710 17.291 19.000 0.001 0.000 3.963 60 A HN 0.976 nan 8.150 nan 0.000 0.547 73 L N 3.940 125.169 121.223 0.010 0.000 2.171 73 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 73 L C 1.520 178.400 176.870 0.017 0.000 1.084 73 L CA 2.816 57.661 54.840 0.008 0.000 0.771 73 L CB -0.544 41.520 42.059 0.008 0.000 0.890 73 L HN 0.455 nan 8.230 nan 0.000 0.437 74 D N -2.307 118.108 120.400 0.025 0.000 2.213 74 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 74 D C 1.977 178.298 176.300 0.035 0.000 0.961 74 D CA 1.142 55.164 54.000 0.037 0.000 0.853 74 D CB -0.404 40.418 40.800 0.037 0.000 0.967 74 D HN 0.322 nan 8.370 nan 0.000 0.496 75 V N 1.361 121.289 119.914 0.023 0.000 2.379 75 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 75 V C 2.579 178.686 176.094 0.021 0.000 1.044 75 V CA 0.956 63.269 62.300 0.021 0.000 1.036 75 V CB -0.591 31.240 31.823 0.012 0.000 0.664 75 V HN 0.115 nan 8.190 nan 0.000 0.453 76 L N 0.473 121.704 121.223 0.013 0.000 2.017 76 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 76 L C 2.480 179.355 176.870 0.009 0.000 1.073 76 L CA 2.182 57.025 54.840 0.004 0.000 0.745 76 L CB -0.906 41.149 42.059 -0.006 0.000 0.894 76 L HN 0.263 nan 8.230 nan 0.000 0.432 77 S N -0.028 115.683 115.700 0.018 0.000 2.370 77 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 77 S C 1.811 176.445 174.600 0.057 0.000 1.033 77 S CA 1.484 59.703 58.200 0.032 0.000 1.011 77 S CB -0.646 62.589 63.200 0.057 0.000 0.852 77 S HN 0.623 nan 8.310 nan 0.000 0.457 78 N N 1.623 120.371 118.700 0.080 0.000 2.058 78 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 78 N C 1.225 176.787 175.510 0.087 0.000 1.037 78 N CA 1.677 54.805 53.050 0.129 0.000 0.848 78 N CB -0.342 38.206 38.487 0.101 0.000 1.021 78 N HN 0.225 nan 8.380 nan 0.000 0.422 79 D N 0.229 120.656 120.400 0.045 0.000 2.104 79 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 79 D C 2.101 178.398 176.300 -0.004 0.000 0.994 79 D CA 0.748 54.761 54.000 0.021 0.000 0.830 79 D CB -0.408 40.397 40.800 0.009 0.000 0.959 79 D HN 0.318 nan 8.370 nan 0.000 0.452 80 L N 0.570 121.785 121.223 -0.014 0.000 1.970 80 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 80 L C 2.696 179.519 176.870 -0.078 0.000 1.071 80 L CA 0.944 55.761 54.840 -0.039 0.000 0.751 80 L CB -0.523 41.514 42.059 -0.037 0.000 0.889 80 L HN -0.054 nan 8.230 nan 0.000 0.432 81 V N 0.130 119.979 119.914 -0.109 0.000 2.255 81 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 81 V C 2.311 178.245 176.094 -0.267 0.000 1.051 81 V CA 2.066 64.205 62.300 -0.268 0.000 1.018 81 V CB -0.439 31.108 31.823 -0.462 0.000 0.641 81 V HN 0.322 nan 8.190 nan 0.000 0.445 82 I N 0.302 120.800 120.570 -0.120 0.000 2.127 82 I HA -0.272 3.897 4.170 -0.000 0.000 0.241 82 I C 2.519 178.605 176.117 -0.053 0.000 1.075 82 I CA 1.803 63.085 61.300 -0.030 0.000 1.334 82 I CB -0.630 37.414 38.000 0.073 0.000 1.040 82 I HN 0.385 nan 8.210 nan 0.000 0.405 83 N N 0.699 119.373 118.700 -0.043 0.000 2.058 83 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 83 N C 1.911 177.391 175.510 -0.049 0.000 1.037 83 N CA 1.319 54.346 53.050 -0.038 0.000 0.848 83 N CB -0.529 37.943 38.487 -0.026 0.000 1.021 83 N HN 0.157 nan 8.380 nan 0.000 0.422 84 V N 1.875 121.749 119.914 -0.067 0.000 2.490 84 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 84 V C 2.373 178.420 176.094 -0.077 0.000 1.061 84 V CA 1.091 63.351 62.300 -0.067 0.000 1.064 84 V CB -0.398 31.374 31.823 -0.085 0.000 0.670 84 V HN 0.250 nan 8.190 nan 0.000 0.461 85 L N -0.873 120.282 121.223 -0.114 0.000 2.095 85 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 85 L C 2.598 179.431 176.870 -0.062 0.000 1.080 85 L CA 1.417 56.191 54.840 -0.109 0.000 0.759 85 L CB -0.544 41.415 42.059 -0.166 0.000 0.914 85 L HN 0.233 nan 8.230 nan 0.000 0.439 86 K N 0.232 120.591 120.400 -0.068 0.000 2.032 86 K HA -0.195 4.124 4.320 -0.000 0.000 0.209 86 K C 2.227 178.747 176.600 -0.133 0.000 1.048 86 K CA 1.925 58.152 56.287 -0.100 0.000 0.927 86 K CB -0.230 32.212 32.500 -0.095 0.000 0.712 86 K HN 0.333 nan 8.250 nan 0.000 0.441 87 S N 0.617 116.294 115.700 -0.038 0.000 2.500 87 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 87 S C 1.850 176.622 174.600 0.287 0.000 0.989 87 S CA 1.434 59.697 58.200 0.104 0.000 0.951 87 S CB -0.326 62.937 63.200 0.105 0.000 0.759 87 S HN 0.316 nan 8.310 nan 0.000 0.523 88 S N 0.345 116.133 115.700 0.148 0.000 2.481 88 S HA 0.076 4.546 4.470 -0.000 0.000 0.231 88 S C 0.671 175.467 174.600 0.326 0.000 0.996 88 S CA 0.241 58.546 58.200 0.176 0.000 0.942 88 S CB -1.182 62.051 63.200 0.056 0.000 0.768 88 S HN 0.527 nan 8.310 nan 0.000 0.520 89 F N -0.049 119.904 119.950 0.005 0.000 3.084 89 F HA -0.264 4.263 4.527 -0.000 0.000 0.286 89 F C 1.213 177.034 175.800 0.034 0.000 0.855 89 F CA 0.314 58.323 58.000 0.015 0.000 1.091 89 F CB -1.698 37.307 39.000 0.009 0.000 1.177 89 F HN 0.443 nan 8.300 nan 0.000 0.542 90 A N -1.136 121.778 122.820 0.157 0.000 2.545 90 A HA 0.515 4.834 4.320 -0.000 0.000 0.263 90 A C 0.854 178.550 177.584 0.188 0.000 1.202 90 A CA 0.696 52.843 52.037 0.184 0.000 0.959 90 A CB 0.228 19.351 19.000 0.204 0.000 1.124 90 A HN 0.409 nan 8.150 nan 0.000 0.543 91 T N -3.744 110.869 114.554 0.099 0.000 2.907 91 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 91 T C 0.552 175.276 174.700 0.041 0.000 1.043 91 T CA -0.017 62.141 62.100 0.097 0.000 1.003 91 T CB 1.354 70.268 68.868 0.077 0.000 1.084 91 T HN 0.666 nan 8.240 nan 0.000 0.483 92 C N 0.616 119.946 119.300 0.050 0.000 3.449 92 C HA 0.672 5.132 4.460 -0.000 0.000 0.404 92 C C 0.005 175.015 174.990 0.033 0.000 1.383 92 C CA -0.405 58.626 59.018 0.021 0.000 1.936 92 C CB -0.726 27.019 27.740 0.008 0.000 2.738 92 C HN 0.681 nan 8.230 nan 0.000 0.663 93 V N 1.961 121.914 119.914 0.065 0.000 2.733 93 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 93 V C -0.966 175.199 176.094 0.117 0.000 1.084 93 V CA -0.200 62.144 62.300 0.073 0.000 0.905 93 V CB 1.910 33.771 31.823 0.063 0.000 1.010 93 V HN 0.377 nan 8.190 nan 0.000 0.424 94 L N 4.601 125.894 121.223 0.117 0.000 2.385 94 L HA 0.749 5.088 4.340 -0.000 0.000 0.273 94 L C -1.003 175.910 176.870 0.073 0.000 0.990 94 L CA -0.839 54.112 54.840 0.185 0.000 0.821 94 L CB 2.346 44.568 42.059 0.271 0.000 1.279 94 L HN 0.370 nan 8.230 nan 0.000 0.412 95 V N 1.701 121.608 119.914 -0.013 0.000 2.407 95 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 95 V C -0.162 175.566 176.094 -0.611 0.000 1.018 95 V CA -0.340 61.863 62.300 -0.162 0.000 0.842 95 V CB 1.935 33.753 31.823 -0.009 0.000 0.996 95 V HN 0.801 nan 8.190 nan 0.000 0.426 96 T N 2.600 116.759 114.554 -0.659 0.000 2.912 96 T HA 0.293 4.643 4.350 -0.000 0.000 0.288 96 T C 0.970 175.252 174.700 -0.698 0.000 1.030 96 T CA -0.458 61.041 62.100 -1.003 0.000 1.020 96 T CB 2.461 70.934 68.868 -0.658 0.000 1.056 96 T HN 0.807 nan 8.240 nan 0.000 0.480 97 E N 0.739 120.390 120.200 -0.915 0.000 2.204 97 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 97 E C 1.250 177.687 176.600 -0.271 0.000 0.989 97 E CA 0.937 56.977 56.400 -0.600 0.000 0.824 97 E CB 0.207 29.667 29.700 -0.400 0.000 0.756 97 E HN 0.481 nan 8.360 nan 0.000 0.477 98 E N 0.839 120.902 120.200 -0.229 0.000 2.427 98 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 98 E C -0.303 176.239 176.600 -0.098 0.000 1.028 98 E CA 0.527 56.854 56.400 -0.122 0.000 0.864 98 E CB 0.133 29.795 29.700 -0.062 0.000 0.813 98 E HN 0.306 nan 8.360 nan 0.000 0.514 99 D N 0.692 121.033 120.400 -0.098 0.000 2.391 99 D HA 0.073 4.713 4.640 -0.000 0.000 0.245 99 D C 0.841 177.177 176.300 0.060 0.000 1.069 99 D CA -0.297 53.689 54.000 -0.024 0.000 0.831 99 D CB 2.368 43.162 40.800 -0.010 0.000 1.204 99 D HN -0.146 nan 8.370 nan 0.000 0.503 100 K N 2.176 122.603 120.400 0.045 0.000 2.026 100 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 100 K C 0.089 176.846 176.600 0.262 0.000 1.048 100 K CA 1.076 57.435 56.287 0.121 0.000 0.929 100 K CB 0.205 32.733 32.500 0.046 0.000 0.713 100 K HN 0.334 nan 8.250 nan 0.000 0.439 101 N N -0.723 118.055 118.700 0.130 0.000 2.477 101 N HA 0.307 5.047 4.740 -0.000 0.000 0.284 101 N C -1.320 174.219 175.510 0.049 0.000 1.182 101 N CA -0.533 52.564 53.050 0.079 0.000 0.949 101 N CB 1.658 40.172 38.487 0.044 0.000 1.204 101 N HN 0.185 nan 8.380 nan 0.000 0.526 102 A N 0.902 123.730 122.820 0.013 0.000 2.401 102 A HA 0.386 4.706 4.320 -0.000 0.000 0.259 102 A C -0.175 177.419 177.584 0.017 0.000 1.103 102 A CA -0.319 51.719 52.037 0.002 0.000 0.789 102 A CB -0.310 18.686 19.000 -0.007 0.000 1.035 102 A HN 0.625 nan 8.150 nan 0.000 0.491 103 I N 3.218 123.804 120.570 0.027 0.000 2.371 103 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 103 I C -0.359 175.778 176.117 0.033 0.000 1.028 103 I CA -0.149 61.172 61.300 0.034 0.000 1.345 103 I CB 0.820 38.852 38.000 0.054 0.000 1.407 103 I HN 0.375 nan 8.210 nan 0.000 0.501 104 I N 7.484 128.066 120.570 0.018 0.000 2.312 104 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 104 I C 0.285 176.401 176.117 -0.001 0.000 1.008 104 I CA -0.596 60.710 61.300 0.011 0.000 1.226 104 I CB 1.102 39.105 38.000 0.004 0.000 1.371 104 I HN 0.159 nan 8.210 nan 0.000 0.468 105 V N 6.305 126.215 119.914 -0.007 0.000 2.843 105 V HA 0.006 4.125 4.120 -0.000 0.000 0.305 105 V C 0.707 176.771 176.094 -0.049 0.000 1.065 105 V CA -0.609 61.670 62.300 -0.035 0.000 1.116 105 V CB 0.291 32.083 31.823 -0.051 0.000 0.968 105 V HN 0.664 nan 8.190 nan 0.000 0.487 106 E N 5.290 125.448 120.200 -0.070 0.000 2.442 106 E HA 0.045 4.395 4.350 -0.000 0.000 0.262 106 E C -1.757 174.801 176.600 -0.070 0.000 1.004 106 E CA -0.805 55.556 56.400 -0.066 0.000 0.928 106 E CB 0.062 29.715 29.700 -0.078 0.000 0.937 106 E HN 0.429 nan 8.360 nan 0.000 0.446 107 P HA -0.218 nan 4.420 nan 0.000 0.218 107 P C 1.000 178.285 177.300 -0.026 0.000 1.146 107 P CA 0.997 64.081 63.100 -0.027 0.000 0.813 107 P CB 0.301 31.993 31.700 -0.012 0.000 0.778 108 E N 0.156 120.334 120.200 -0.037 0.000 2.106 108 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 108 E C 1.190 177.735 176.600 -0.090 0.000 0.984 108 E CA 1.201 57.592 56.400 -0.014 0.000 0.806 108 E CB -0.032 29.665 29.700 -0.005 0.000 0.750 108 E HN 0.274 nan 8.360 nan 0.000 0.458 109 K N 0.107 120.333 120.400 -0.289 0.000 2.358 109 K HA 0.187 4.507 4.320 -0.000 0.000 0.200 109 K C 0.441 176.837 176.600 -0.339 0.000 1.030 109 K CA -0.297 55.577 56.287 -0.689 0.000 1.097 109 K CB 0.881 32.873 32.500 -0.846 0.000 0.862 109 K HN -0.098 nan 8.250 nan 0.000 0.534 110 R N 0.970 121.387 120.500 -0.139 0.000 2.698 110 R HA 0.106 4.446 4.340 -0.000 0.000 0.266 110 R C 0.554 176.854 176.300 -0.001 0.000 1.026 110 R CA 0.311 56.377 56.100 -0.057 0.000 1.102 110 R CB 0.559 30.841 30.300 -0.031 0.000 0.978 110 R HN 0.169 nan 8.270 nan 0.000 0.436 111 G N 0.074 108.882 108.800 0.012 0.000 3.022 111 G HA2 0.241 4.201 3.960 -0.000 0.000 0.284 111 G HA3 0.241 4.201 3.960 -0.000 0.000 0.284 111 G C -0.336 174.547 174.900 -0.028 0.000 1.375 111 G CA -0.656 44.463 45.100 0.033 0.000 0.902 111 G HN 0.606 nan 8.290 nan 0.000 0.538 112 K N -1.387 118.935 120.400 -0.130 0.000 2.404 112 K HA 0.249 4.569 4.320 -0.000 0.000 0.194 112 K C -0.700 175.692 176.600 -0.346 0.000 1.023 112 K CA 0.058 56.181 56.287 -0.274 0.000 1.094 112 K CB 0.024 32.282 32.500 -0.403 0.000 0.841 112 K HN 0.317 nan 8.250 nan 0.000 0.523 113 Y N 0.824 121.148 120.300 0.041 0.000 2.352 113 Y HA 0.371 4.921 4.550 -0.000 0.000 0.326 113 Y C -0.070 175.873 175.900 0.071 0.000 1.166 113 Y CA -1.207 56.926 58.100 0.055 0.000 1.182 113 Y CB 1.742 40.226 38.460 0.040 0.000 1.216 113 Y HN -0.301 nan 8.280 nan 0.000 0.474 114 V N 3.745 123.837 119.914 0.297 0.000 2.417 114 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 114 V C -0.745 175.504 176.094 0.258 0.000 1.024 114 V CA -0.889 61.558 62.300 0.245 0.000 0.861 114 V CB 1.477 33.455 31.823 0.258 0.000 0.985 114 V HN 0.511 nan 8.190 nan 0.000 0.436 115 V N 3.496 123.553 119.914 0.237 0.000 2.487 115 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 115 V C -0.292 176.010 176.094 0.346 0.000 1.028 115 V CA -0.481 61.971 62.300 0.253 0.000 0.860 115 V CB 1.712 33.660 31.823 0.207 0.000 0.991 115 V HN 0.961 nan 8.190 nan 0.000 0.427 116 C N 6.577 126.059 119.300 0.302 0.000 2.281 116 C HA 0.872 5.332 4.460 -0.000 0.000 0.325 116 C C -0.217 174.977 174.990 0.340 0.000 1.282 116 C CA -0.787 58.390 59.018 0.265 0.000 1.640 116 C CB -0.631 27.276 27.740 0.279 0.000 2.288 116 C HN 0.836 nan 8.230 nan 0.000 0.507 117 F N 0.472 120.487 119.950 0.108 0.000 2.645 117 F HA 0.720 5.247 4.527 -0.000 0.000 0.310 117 F C -1.043 174.706 175.800 -0.086 0.000 1.102 117 F CA -1.219 56.836 58.000 0.091 0.000 0.952 117 F CB 1.120 40.183 39.000 0.105 0.000 1.326 117 F HN 0.301 nan 8.300 nan 0.000 0.456 118 D N 3.313 123.819 120.400 0.176 0.000 2.454 118 D HA 0.378 5.018 4.640 -0.000 0.000 0.247 118 D C -1.837 174.609 176.300 0.243 0.000 1.129 118 D CA -2.631 51.409 54.000 0.066 0.000 0.877 118 D CB 2.029 42.922 40.800 0.156 0.000 1.082 118 D HN 0.278 nan 8.370 nan 0.000 0.537 119 P HA -0.112 nan 4.420 nan 0.000 0.214 119 P C 0.260 177.691 177.300 0.219 0.000 1.163 119 P CA 0.513 63.785 63.100 0.286 0.000 0.889 119 P CB 0.792 32.645 31.700 0.255 0.000 0.790 120 L N -0.013 121.310 121.223 0.166 0.000 2.529 120 L HA 0.423 4.762 4.340 -0.000 0.000 0.260 120 L C -1.189 175.753 176.870 0.121 0.000 0.997 120 L CA -0.988 53.951 54.840 0.166 0.000 0.885 120 L CB 0.980 43.117 42.059 0.130 0.000 1.185 120 L HN -0.256 nan 8.230 nan 0.000 0.442 121 D N 3.012 123.481 120.400 0.115 0.000 2.255 121 D HA 0.591 5.231 4.640 -0.000 0.000 0.249 121 D C 1.021 177.356 176.300 0.058 0.000 1.078 121 D CA 1.010 55.055 54.000 0.075 0.000 0.896 121 D CB 1.229 42.061 40.800 0.054 0.000 1.194 121 D HN 0.835 nan 8.370 nan 0.000 0.429 122 G N 2.035 110.864 108.800 0.049 0.000 2.142 122 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.225 122 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.225 122 G C 1.057 175.988 174.900 0.052 0.000 1.015 122 G CA 0.312 45.437 45.100 0.041 0.000 0.716 122 G HN 0.449 nan 8.290 nan 0.000 0.508 123 S N 0.205 115.939 115.700 0.057 0.000 2.528 123 S HA -0.074 4.396 4.470 -0.000 0.000 0.244 123 S C 2.468 177.098 174.600 0.049 0.000 0.982 123 S CA 1.743 59.975 58.200 0.054 0.000 0.953 123 S CB -0.150 63.080 63.200 0.050 0.000 0.754 123 S HN 1.399 nan 8.310 nan 0.000 0.529 124 S N 2.133 117.864 115.700 0.052 0.000 2.425 124 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 124 S C 1.359 175.987 174.600 0.047 0.000 1.024 124 S CA 0.284 58.516 58.200 0.053 0.000 0.951 124 S CB -0.271 62.968 63.200 0.065 0.000 0.796 124 S HN 0.426 nan 8.310 nan 0.000 0.498 125 N N 1.627 120.354 118.700 0.045 0.000 2.521 125 N HA 0.229 4.969 4.740 -0.000 0.000 0.188 125 N C 1.392 176.925 175.510 0.038 0.000 1.146 125 N CA 0.379 53.452 53.050 0.038 0.000 0.893 125 N CB -0.320 38.184 38.487 0.029 0.000 0.975 125 N HN 0.514 nan 8.380 nan 0.000 0.451 126 I N 1.271 121.866 120.570 0.042 0.000 2.076 126 I HA -0.277 3.893 4.170 -0.000 0.000 0.237 126 I C 1.273 177.412 176.117 0.036 0.000 1.059 126 I CA 1.486 62.811 61.300 0.042 0.000 1.317 126 I CB -0.325 37.700 38.000 0.042 0.000 1.037 126 I HN -0.055 nan 8.210 nan 0.000 0.398 127 D N 0.227 120.648 120.400 0.035 0.000 2.311 127 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 127 D C 1.690 178.007 176.300 0.029 0.000 0.972 127 D CA 0.933 54.953 54.000 0.033 0.000 0.887 127 D CB -0.256 40.564 40.800 0.033 0.000 0.915 127 D HN 0.400 nan 8.370 nan 0.000 0.497 128 C N -0.380 118.937 119.300 0.028 0.000 2.791 128 C HA 0.299 4.759 4.460 -0.000 0.000 0.270 128 C C 0.979 175.982 174.990 0.021 0.000 1.257 128 C CA -0.496 58.536 59.018 0.024 0.000 1.699 128 C CB -1.087 26.668 27.740 0.025 0.000 1.904 128 C HN 0.393 nan 8.230 nan 0.000 0.603 129 L N 0.017 121.255 121.223 0.025 0.000 3.717 129 L HA -0.164 4.176 4.340 -0.000 0.000 0.414 129 L C -0.111 176.774 176.870 0.025 0.000 1.228 129 L CA -0.175 54.680 54.840 0.025 0.000 0.918 129 L CB -2.105 39.965 42.059 0.018 0.000 1.865 129 L HN 0.246 nan 8.230 nan 0.000 0.922 130 V N -1.174 118.756 119.914 0.026 0.000 2.863 130 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 130 V C 1.166 177.278 176.094 0.029 0.000 1.061 130 V CA -0.389 61.923 62.300 0.020 0.000 1.024 130 V CB 1.775 33.605 31.823 0.011 0.000 1.049 130 V HN 0.341 nan 8.190 nan 0.000 0.471 131 S N 3.828 119.540 115.700 0.020 0.000 2.558 131 S HA 0.336 4.805 4.470 -0.000 0.000 0.293 131 S C -0.090 174.525 174.600 0.025 0.000 1.292 131 S CA 0.033 58.249 58.200 0.026 0.000 1.063 131 S CB -0.319 62.878 63.200 -0.005 0.000 0.831 131 S HN 0.611 nan 8.310 nan 0.000 0.499 132 I N -1.239 119.373 120.570 0.069 0.000 3.343 132 I HA 1.043 5.213 4.170 -0.000 0.000 0.315 132 I C 0.188 176.332 176.117 0.045 0.000 1.153 132 I CA -1.309 60.039 61.300 0.080 0.000 0.952 132 I CB 2.039 40.127 38.000 0.145 0.000 1.287 132 I HN 0.682 nan 8.210 nan 0.000 0.472 133 G N 0.153 108.974 108.800 0.035 0.000 2.548 133 G HA2 0.600 4.560 3.960 -0.000 0.000 0.301 133 G HA3 0.600 4.560 3.960 -0.000 0.000 0.301 133 G C -1.742 173.187 174.900 0.048 0.000 1.349 133 G CA -0.507 44.506 45.100 -0.144 0.000 0.792 133 G HN 0.660 nan 8.290 nan 0.000 0.481 134 T N 0.550 115.126 114.554 0.037 0.000 2.829 134 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 134 T C -0.358 174.467 174.700 0.207 0.000 0.999 134 T CA -0.151 62.070 62.100 0.202 0.000 0.983 134 T CB 1.235 70.278 68.868 0.293 0.000 0.968 134 T HN 0.446 nan 8.240 nan 0.000 0.446 135 I N 3.775 124.483 120.570 0.230 0.000 2.509 135 I HA 0.667 4.837 4.170 -0.000 0.000 0.293 135 I C -1.004 175.271 176.117 0.264 0.000 1.020 135 I CA -1.185 60.206 61.300 0.153 0.000 1.088 135 I CB 1.579 39.640 38.000 0.101 0.000 1.267 135 I HN 0.638 nan 8.210 nan 0.000 0.430 136 F N 2.626 122.656 119.950 0.133 0.000 2.591 136 F HA 0.941 5.468 4.527 -0.000 0.000 0.309 136 F C -0.341 175.471 175.800 0.019 0.000 1.098 136 F CA -0.944 57.123 58.000 0.113 0.000 0.937 136 F CB 1.648 40.680 39.000 0.054 0.000 1.250 136 F HN 0.426 nan 8.300 nan 0.000 0.447 137 G N 2.788 111.678 108.800 0.150 0.000 2.617 137 G HA2 0.693 4.653 3.960 -0.000 0.000 0.306 137 G HA3 0.693 4.653 3.960 -0.000 0.000 0.306 137 G C -1.838 172.990 174.900 -0.121 0.000 1.360 137 G CA -0.961 44.074 45.100 -0.108 0.000 0.983 137 G HN 0.792 nan 8.290 nan 0.000 0.496 138 I N 1.642 122.065 120.570 -0.245 0.000 2.418 138 I HA 0.390 4.559 4.170 -0.000 0.000 0.287 138 I C -1.012 174.973 176.117 -0.220 0.000 1.008 138 I CA -0.756 60.450 61.300 -0.156 0.000 1.104 138 I CB 1.699 39.635 38.000 -0.107 0.000 1.264 138 I HN 0.364 nan 8.210 nan 0.000 0.438 139 Y N 4.297 124.667 120.300 0.117 0.000 2.587 139 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 139 Y C 0.143 176.178 175.900 0.226 0.000 1.065 139 Y CA -0.937 57.237 58.100 0.123 0.000 1.126 139 Y CB 1.407 39.916 38.460 0.080 0.000 1.279 139 Y HN 0.411 nan 8.280 nan 0.000 0.489 140 R N 2.013 122.726 120.500 0.355 0.000 2.393 140 R HA 0.264 4.604 4.340 -0.000 0.000 0.310 140 R C -0.562 175.782 176.300 0.075 0.000 0.968 140 R CA -0.856 55.349 56.100 0.175 0.000 0.867 140 R CB 0.889 31.262 30.300 0.121 0.000 1.124 140 R HN 0.660 nan 8.270 nan 0.000 0.450 141 K N 4.432 124.829 120.400 -0.006 0.000 2.378 141 K HA 0.006 4.326 4.320 -0.000 0.000 0.288 141 K C 0.090 176.670 176.600 -0.034 0.000 1.057 141 K CA 0.188 56.467 56.287 -0.014 0.000 0.971 141 K CB 0.433 32.917 32.500 -0.028 0.000 0.975 141 K HN 0.813 nan 8.250 nan 0.000 0.475 142 N N 1.419 120.107 118.700 -0.021 0.000 2.454 142 N HA -0.091 4.649 4.740 -0.000 0.000 0.177 142 N C -0.112 175.384 175.510 -0.023 0.000 1.049 142 N CA -0.237 52.801 53.050 -0.021 0.000 0.887 142 N CB 0.194 38.676 38.487 -0.008 0.000 1.095 142 N HN 0.367 nan 8.380 nan 0.000 0.446 143 S N 1.428 117.113 115.700 -0.025 0.000 3.900 143 S HA 0.100 4.569 4.470 -0.000 0.000 0.248 143 S C -0.023 174.564 174.600 -0.023 0.000 1.310 143 S CA -0.564 57.622 58.200 -0.023 0.000 0.915 143 S CB -0.428 62.756 63.200 -0.027 0.000 1.588 143 S HN 0.068 nan 8.310 nan 0.000 0.472 144 T N 4.232 118.773 114.554 -0.022 0.000 2.891 144 T HA 0.126 4.476 4.350 -0.000 0.000 0.258 144 T C -0.154 174.535 174.700 -0.017 0.000 0.942 144 T CA 0.316 62.403 62.100 -0.022 0.000 1.200 144 T CB -0.467 68.388 68.868 -0.022 0.000 0.922 144 T HN 0.716 nan 8.240 nan 0.000 0.585 145 D N 1.107 121.497 120.400 -0.017 0.000 2.626 145 D HA 0.132 4.772 4.640 -0.000 0.000 0.278 145 D C -0.635 175.657 176.300 -0.013 0.000 1.211 145 D CA -0.699 53.293 54.000 -0.014 0.000 0.903 145 D CB 1.601 42.392 40.800 -0.015 0.000 1.408 145 D HN 0.113 nan 8.370 nan 0.000 0.454 146 E N 1.875 122.069 120.200 -0.011 0.000 2.480 146 E HA 0.126 4.476 4.350 -0.000 0.000 0.258 146 E C -1.844 174.750 176.600 -0.010 0.000 0.984 146 E CA -0.876 55.518 56.400 -0.010 0.000 0.930 146 E CB 0.361 30.056 29.700 -0.008 0.000 0.936 146 E HN 0.209 nan 8.360 nan 0.000 0.466 147 P HA -0.048 nan 4.420 nan 0.000 0.264 147 P C -0.449 176.848 177.300 -0.004 0.000 1.193 147 P CA 0.207 63.304 63.100 -0.006 0.000 0.763 147 P CB 0.788 32.487 31.700 -0.002 0.000 0.810 148 S N 0.644 116.341 115.700 -0.005 0.000 2.776 148 S HA 0.219 4.689 4.470 -0.000 0.000 0.292 148 S C 1.080 175.675 174.600 -0.008 0.000 1.187 148 S CA -0.685 57.511 58.200 -0.006 0.000 0.834 148 S CB 1.400 64.594 63.200 -0.010 0.000 1.199 148 S HN 0.404 nan 8.310 nan 0.000 0.514 149 E N 0.612 120.805 120.200 -0.012 0.000 2.130 149 E HA -0.225 4.124 4.350 -0.000 0.000 0.196 149 E C 1.659 178.241 176.600 -0.031 0.000 0.998 149 E CA 1.542 57.930 56.400 -0.020 0.000 0.806 149 E CB -0.168 29.517 29.700 -0.024 0.000 0.738 149 E HN 0.553 nan 8.360 nan 0.000 0.459 150 K N 1.147 121.528 120.400 -0.031 0.000 2.160 150 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 150 K C 1.418 177.984 176.600 -0.057 0.000 1.047 150 K CA 1.943 58.205 56.287 -0.042 0.000 0.930 150 K CB -0.142 32.338 32.500 -0.034 0.000 0.720 150 K HN 0.215 nan 8.250 nan 0.000 0.450 151 D N -0.544 119.830 120.400 -0.043 0.000 2.218 151 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 151 D C 1.472 177.724 176.300 -0.080 0.000 0.976 151 D CA 1.315 55.286 54.000 -0.050 0.000 0.853 151 D CB 0.076 40.867 40.800 -0.015 0.000 0.939 151 D HN 0.399 nan 8.370 nan 0.000 0.481 152 A N 0.613 123.399 122.820 -0.057 0.000 2.072 152 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 152 A C 1.609 179.093 177.584 -0.168 0.000 1.156 152 A CA 0.028 52.035 52.037 -0.050 0.000 0.701 152 A CB -0.302 18.716 19.000 0.031 0.000 0.816 152 A HN 0.153 nan 8.150 nan 0.000 0.458 153 L N 1.445 122.578 121.223 -0.149 0.000 2.544 153 L HA 0.086 4.426 4.340 -0.000 0.000 0.240 153 L C -0.216 176.524 176.870 -0.216 0.000 1.421 153 L CA 0.066 54.817 54.840 -0.149 0.000 1.206 153 L CB -0.795 41.207 42.059 -0.095 0.000 1.463 153 L HN 0.453 nan 8.230 nan 0.000 0.437 154 Q N 1.934 121.500 119.800 -0.389 0.000 2.377 154 Q HA 0.481 4.821 4.340 -0.000 0.000 0.271 154 Q C -2.356 173.485 176.000 -0.265 0.000 1.077 154 Q CA -2.112 53.437 55.803 -0.423 0.000 0.820 154 Q CB 2.528 30.808 28.738 -0.763 0.000 1.347 154 Q HN 0.086 nan 8.270 nan 0.000 0.444 155 P HA -0.045 nan 4.420 nan 0.000 0.272 155 P C 0.305 177.708 177.300 0.170 0.000 1.223 155 P CA 0.142 63.259 63.100 0.029 0.000 0.784 155 P CB 0.723 32.439 31.700 0.027 0.000 0.923 156 G N 1.997 110.925 108.800 0.214 0.000 2.498 156 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 156 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 156 G C 1.614 176.679 174.900 0.275 0.000 1.119 156 G CA 0.266 45.535 45.100 0.282 0.000 0.766 156 G HN 0.401 nan 8.290 nan 0.000 0.552 157 R N 0.910 121.535 120.500 0.209 0.000 2.193 157 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 157 R C 1.345 177.776 176.300 0.218 0.000 1.110 157 R CA 0.885 57.098 56.100 0.189 0.000 0.988 157 R CB -0.312 30.057 30.300 0.114 0.000 0.871 157 R HN 0.225 nan 8.270 nan 0.000 0.458 158 N N -0.126 118.721 118.700 0.246 0.000 2.314 158 N HA 0.058 4.798 4.740 -0.000 0.000 0.200 158 N C -0.551 175.163 175.510 0.340 0.000 1.135 158 N CA 0.100 53.306 53.050 0.261 0.000 0.835 158 N CB 0.129 38.730 38.487 0.190 0.000 0.989 158 N HN 0.190 nan 8.380 nan 0.000 0.478 159 L N 0.486 121.824 121.223 0.192 0.000 2.410 159 L HA 0.071 4.411 4.340 -0.000 0.000 0.273 159 L C 1.496 178.264 176.870 -0.169 0.000 1.152 159 L CA -0.304 54.421 54.840 -0.192 0.000 0.855 159 L CB 1.142 42.834 42.059 -0.612 0.000 1.129 159 L HN -0.098 nan 8.230 nan 0.000 0.463 160 V N 2.789 122.617 119.914 -0.143 0.000 2.500 160 V HA 0.145 4.265 4.120 -0.000 0.000 0.243 160 V C 0.738 176.748 176.094 -0.141 0.000 1.039 160 V CA 1.299 63.574 62.300 -0.043 0.000 1.053 160 V CB -0.004 31.849 31.823 0.050 0.000 0.695 160 V HN 0.856 nan 8.190 nan 0.000 0.463 161 A N -1.151 121.510 122.820 -0.266 0.000 2.594 161 A HA 0.914 5.234 4.320 -0.000 0.000 0.295 161 A C -0.978 176.430 177.584 -0.293 0.000 1.071 161 A CA 0.125 52.032 52.037 -0.217 0.000 0.685 161 A CB 1.738 20.702 19.000 -0.060 0.000 1.285 161 A HN 0.801 nan 8.150 nan 0.000 0.405 162 A N -0.199 122.473 122.820 -0.247 0.000 2.612 162 A HA 1.025 5.344 4.320 -0.000 0.000 0.293 162 A C -0.127 177.237 177.584 -0.366 0.000 1.075 162 A CA 0.123 51.967 52.037 -0.320 0.000 0.680 162 A CB 1.123 19.896 19.000 -0.378 0.000 1.279 162 A HN 2.764 nan 8.150 nan 0.000 0.411 163 G N -1.002 107.282 108.800 -0.859 0.000 2.325 163 G HA2 0.689 4.649 3.960 -0.000 0.000 0.295 163 G HA3 0.689 4.649 3.960 -0.000 0.000 0.295 163 G C -1.487 172.848 174.900 -0.942 0.000 1.274 163 G CA 0.376 45.019 45.100 -0.762 0.000 0.857 163 G HN 2.249 nan 8.290 nan 0.000 0.499 164 Y N -2.593 117.423 120.300 -0.474 0.000 2.638 164 Y HA 0.861 5.410 4.550 -0.000 0.000 0.335 164 Y C -0.349 175.504 175.900 -0.079 0.000 1.155 164 Y CA -1.378 56.573 58.100 -0.248 0.000 1.046 164 Y CB 1.301 39.644 38.460 -0.195 0.000 1.303 164 Y HN 1.412 nan 8.280 nan 0.000 0.460 165 A N 2.157 125.037 122.820 0.101 0.000 2.318 165 A HA 0.686 5.006 4.320 -0.000 0.000 0.317 165 A C -1.986 175.398 177.584 -0.335 0.000 1.159 165 A CA -0.653 51.321 52.037 -0.105 0.000 0.799 165 A CB 1.121 20.078 19.000 -0.072 0.000 1.194 165 A HN 0.871 nan 8.150 nan 0.000 0.479 166 L N 3.246 124.296 121.223 -0.289 0.000 2.280 166 L HA 0.591 4.931 4.340 -0.000 0.000 0.287 166 L C -1.525 175.132 176.870 -0.356 0.000 1.023 166 L CA -0.311 54.331 54.840 -0.329 0.000 0.819 166 L CB 0.397 42.333 42.059 -0.205 0.000 1.212 166 L HN 0.567 nan 8.230 nan 0.000 0.420 167 Y N 5.461 125.785 120.300 0.041 0.000 2.724 167 Y HA 0.576 5.126 4.550 -0.000 0.000 0.332 167 Y C 1.001 176.908 175.900 0.011 0.000 1.276 167 Y CA -0.307 57.812 58.100 0.032 0.000 1.597 167 Y CB 0.072 38.554 38.460 0.037 0.000 1.584 167 Y HN 0.708 nan 8.280 nan 0.000 0.478 168 G N 0.486 109.331 108.800 0.074 0.000 3.392 168 G HA2 0.114 4.074 3.960 -0.000 0.000 0.188 168 G HA3 0.114 4.074 3.960 -0.000 0.000 0.188 168 G C 1.158 176.085 174.900 0.045 0.000 1.485 168 G CA 0.114 45.238 45.100 0.040 0.000 0.943 168 G HN 0.394 nan 8.290 nan 0.000 0.627 169 S N -0.552 115.164 115.700 0.026 0.000 2.428 169 S HA 0.431 4.901 4.470 -0.000 0.000 0.230 169 S C 0.931 175.548 174.600 0.027 0.000 1.014 169 S CA 1.080 59.294 58.200 0.023 0.000 0.957 169 S CB -0.199 63.010 63.200 0.014 0.000 0.784 169 S HN 1.267 nan 8.310 nan 0.000 0.499 170 A N 0.350 123.189 122.820 0.031 0.000 2.515 170 A HA 0.693 5.012 4.320 -0.000 0.000 0.296 170 A C -0.504 177.113 177.584 0.056 0.000 1.094 170 A CA -0.721 51.338 52.037 0.036 0.000 0.718 170 A CB 1.179 20.195 19.000 0.026 0.000 1.307 170 A HN 0.151 nan 8.150 nan 0.000 0.408 171 T N 1.827 116.432 114.554 0.085 0.000 2.806 171 T HA 0.564 4.913 4.350 -0.000 0.000 0.290 171 T C -0.229 174.568 174.700 0.162 0.000 0.966 171 T CA 0.195 62.384 62.100 0.148 0.000 1.060 171 T CB 0.419 69.430 68.868 0.239 0.000 0.927 171 T HN 0.617 nan 8.240 nan 0.000 0.485 172 M N 3.953 123.618 119.600 0.109 0.000 2.518 172 M HA 0.629 5.109 4.480 -0.000 0.000 0.300 172 M C -1.984 174.338 176.300 0.036 0.000 1.175 172 M CA -0.976 54.390 55.300 0.111 0.000 0.890 172 M CB 2.021 34.591 32.600 -0.050 0.000 1.710 172 M HN 0.516 nan 8.290 nan 0.000 0.453 173 L N 4.935 126.158 121.223 0.000 0.000 2.319 173 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 173 L C -1.584 175.180 176.870 -0.178 0.000 1.005 173 L CA -0.727 53.983 54.840 -0.216 0.000 0.828 173 L CB 1.698 43.370 42.059 -0.644 0.000 1.227 173 L HN 0.527 nan 8.230 nan 0.000 0.415 174 V N 5.856 125.524 119.914 -0.411 0.000 2.370 174 V HA 0.378 4.498 4.120 -0.000 0.000 0.279 174 V C -0.317 175.599 176.094 -0.297 0.000 1.029 174 V CA -0.509 61.533 62.300 -0.431 0.000 0.870 174 V CB 1.585 32.896 31.823 -0.854 0.000 0.984 174 V HN 0.497 nan 8.190 nan 0.000 0.451 175 L N 5.294 126.476 121.223 -0.068 0.000 2.341 175 L HA 0.924 5.264 4.340 -0.000 0.000 0.278 175 L C -0.039 176.870 176.870 0.065 0.000 1.005 175 L CA -0.272 54.590 54.840 0.036 0.000 0.818 175 L CB 1.517 43.657 42.059 0.135 0.000 1.259 175 L HN 0.719 nan 8.230 nan 0.000 0.418 176 A N 6.314 129.191 122.820 0.094 0.000 2.371 176 A HA 0.932 5.252 4.320 -0.000 0.000 0.311 176 A C -0.859 176.903 177.584 0.297 0.000 1.068 176 A CA -0.537 51.615 52.037 0.191 0.000 0.744 176 A CB 1.203 20.347 19.000 0.240 0.000 1.239 176 A HN 0.767 nan 8.150 nan 0.000 0.435 177 M N 1.468 121.250 119.600 0.304 0.000 2.755 177 M HA 0.263 4.743 4.480 -0.000 0.000 0.273 177 M C 1.018 177.472 176.300 0.255 0.000 1.278 177 M CA -0.673 54.805 55.300 0.297 0.000 0.819 177 M CB 1.774 34.487 32.600 0.189 0.000 1.694 177 M HN 0.501 nan 8.290 nan 0.000 0.460 178 V N 2.001 122.051 119.914 0.227 0.000 2.363 178 V HA -0.289 3.831 4.120 -0.000 0.000 0.254 178 V C 1.642 177.783 176.094 0.078 0.000 1.074 178 V CA 2.954 65.339 62.300 0.141 0.000 1.069 178 V CB -0.571 31.324 31.823 0.121 0.000 0.659 178 V HN 0.973 nan 8.190 nan 0.000 0.455 179 N N -0.054 118.698 118.700 0.087 0.000 2.398 179 N HA 0.334 5.074 4.740 -0.000 0.000 0.188 179 N C 0.542 176.095 175.510 0.072 0.000 1.122 179 N CA 1.022 54.112 53.050 0.068 0.000 0.866 179 N CB 0.513 39.038 38.487 0.064 0.000 0.970 179 N HN 0.787 nan 8.380 nan 0.000 0.462 180 G N -1.179 107.667 108.800 0.077 0.000 2.359 180 G HA2 0.169 4.128 3.960 -0.000 0.000 0.303 180 G HA3 0.169 4.128 3.960 -0.000 0.000 0.303 180 G C -2.129 172.817 174.900 0.076 0.000 1.293 180 G CA -0.516 44.619 45.100 0.059 0.000 0.964 180 G HN 0.070 nan 8.290 nan 0.000 0.531 181 V N 0.792 120.726 119.914 0.033 0.000 2.495 181 V HA 0.688 4.808 4.120 -0.000 0.000 0.298 181 V C -0.197 175.871 176.094 -0.042 0.000 1.031 181 V CA -0.850 61.457 62.300 0.012 0.000 0.871 181 V CB 1.659 33.474 31.823 -0.013 0.000 0.988 181 V HN 0.732 nan 8.190 nan 0.000 0.432 182 N N 2.156 120.801 118.700 -0.092 0.000 2.249 182 N HA 0.606 5.346 4.740 -0.000 0.000 0.296 182 N C -1.270 173.994 175.510 -0.411 0.000 1.051 182 N CA -0.444 52.423 53.050 -0.305 0.000 0.815 182 N CB 1.839 40.037 38.487 -0.482 0.000 1.487 182 N HN 0.624 nan 8.380 nan 0.000 0.475 183 C N 1.832 120.834 119.300 -0.497 0.000 2.319 183 C HA 0.551 5.011 4.460 -0.000 0.000 0.335 183 C C -0.797 173.836 174.990 -0.593 0.000 1.274 183 C CA -0.740 58.059 59.018 -0.366 0.000 1.806 183 C CB -1.240 26.410 27.740 -0.150 0.000 2.329 183 C HN 0.596 nan 8.230 nan 0.000 0.524 184 F N 3.013 122.893 119.950 -0.117 0.000 2.477 184 F HA 0.517 5.044 4.527 -0.000 0.000 0.335 184 F C 0.198 176.102 175.800 0.173 0.000 1.130 184 F CA -0.711 57.279 58.000 -0.018 0.000 0.948 184 F CB 1.218 40.151 39.000 -0.111 0.000 1.154 184 F HN 0.429 nan 8.300 nan 0.000 0.439 185 M N 4.448 124.231 119.600 0.305 0.000 2.233 185 M HA 0.469 4.949 4.480 -0.000 0.000 0.355 185 M C -1.294 175.137 176.300 0.219 0.000 1.191 185 M CA -0.729 54.715 55.300 0.240 0.000 1.101 185 M CB 0.954 33.616 32.600 0.103 0.000 1.592 185 M HN 0.541 nan 8.290 nan 0.000 0.461 186 L N 5.084 126.329 121.223 0.037 0.000 2.281 186 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 186 L C -0.807 175.940 176.870 -0.205 0.000 1.074 186 L CA 0.355 54.951 54.840 -0.405 0.000 0.817 186 L CB 0.433 42.106 42.059 -0.643 0.000 1.168 186 L HN 0.670 nan 8.230 nan 0.000 0.434 187 D N 7.383 127.666 120.400 -0.194 0.000 2.428 187 D HA 0.248 4.888 4.640 -0.000 0.000 0.221 187 D C -1.808 174.410 176.300 -0.137 0.000 1.123 187 D CA -1.993 51.942 54.000 -0.109 0.000 0.869 187 D CB 1.578 42.340 40.800 -0.064 0.000 1.032 187 D HN 0.422 nan 8.370 nan 0.000 0.506 188 P HA -0.093 nan 4.420 nan 0.000 0.226 188 P C 1.061 178.317 177.300 -0.074 0.000 1.153 188 P CA 0.452 63.489 63.100 -0.104 0.000 0.777 188 P CB 0.397 32.051 31.700 -0.077 0.000 0.794 189 A N 1.488 124.273 122.820 -0.058 0.000 1.858 189 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 189 A C 2.147 179.705 177.584 -0.044 0.000 1.190 189 A CA 1.828 53.840 52.037 -0.042 0.000 0.617 189 A CB -1.362 17.620 19.000 -0.031 0.000 0.827 189 A HN 0.368 nan 8.150 nan 0.000 0.443 190 I N -4.277 116.263 120.570 -0.050 0.000 3.928 190 I HA 0.462 4.632 4.170 -0.000 0.000 0.335 190 I C 1.029 177.110 176.117 -0.060 0.000 1.325 190 I CA 0.395 61.668 61.300 -0.044 0.000 1.107 190 I CB -0.381 37.601 38.000 -0.030 0.000 1.014 190 I HN 0.360 nan 8.210 nan 0.000 0.400 191 G N 2.241 110.985 108.800 -0.093 0.000 2.371 191 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.299 191 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.299 191 G C -0.351 174.471 174.900 -0.129 0.000 1.014 191 G CA 0.710 45.734 45.100 -0.126 0.000 1.097 191 G HN 0.660 nan 8.290 nan 0.000 0.512 192 E N -1.166 118.941 120.200 -0.154 0.000 2.293 192 E HA 0.717 5.067 4.350 -0.000 0.000 0.270 192 E C -0.702 175.823 176.600 -0.124 0.000 0.879 192 E CA -0.952 55.399 56.400 -0.082 0.000 0.756 192 E CB 0.800 30.490 29.700 -0.017 0.000 1.208 192 E HN 0.071 nan 8.360 nan 0.000 0.428 193 F N 3.816 123.772 119.950 0.010 0.000 2.410 193 F HA 0.394 4.921 4.527 -0.000 0.000 0.349 193 F C -0.105 175.772 175.800 0.128 0.000 1.117 193 F CA -0.630 57.401 58.000 0.052 0.000 1.104 193 F CB 0.734 39.723 39.000 -0.018 0.000 1.122 193 F HN 0.283 nan 8.300 nan 0.000 0.483 194 I N 5.168 125.938 120.570 0.334 0.000 2.377 194 I HA 0.174 4.344 4.170 -0.000 0.000 0.293 194 I C -0.307 175.949 176.117 0.232 0.000 0.987 194 I CA -1.121 60.328 61.300 0.248 0.000 1.185 194 I CB 1.317 39.388 38.000 0.118 0.000 1.341 194 I HN 0.340 nan 8.210 nan 0.000 0.455 195 L N 8.507 129.825 121.223 0.159 0.000 2.565 195 L HA 0.068 4.408 4.340 -0.000 0.000 0.275 195 L C 0.955 177.714 176.870 -0.186 0.000 1.137 195 L CA 0.509 55.184 54.840 -0.274 0.000 0.915 195 L CB 0.371 42.274 42.059 -0.260 0.000 1.232 195 L HN 0.538 nan 8.230 nan 0.000 0.473 196 V N 0.167 119.953 119.914 -0.213 0.000 3.307 196 V HA 0.401 4.521 4.120 -0.000 0.000 0.253 196 V C 0.320 176.335 176.094 -0.132 0.000 1.149 196 V CA 0.330 62.562 62.300 -0.112 0.000 1.112 196 V CB -0.005 31.789 31.823 -0.049 0.000 0.777 196 V HN 0.745 nan 8.190 nan 0.000 0.464 197 D N 0.403 120.671 120.400 -0.220 0.000 2.970 197 D HA 0.463 5.103 4.640 -0.000 0.000 0.230 197 D C -0.972 175.188 176.300 -0.234 0.000 1.276 197 D CA -0.298 53.596 54.000 -0.176 0.000 0.910 197 D CB 2.716 43.439 40.800 -0.128 0.000 1.590 197 D HN 0.215 nan 8.370 nan 0.000 0.551 198 R N 2.106 122.517 120.500 -0.149 0.000 2.532 198 R HA 0.416 4.756 4.340 -0.000 0.000 0.295 198 R C 0.108 176.369 176.300 -0.064 0.000 0.968 198 R CA -0.498 55.533 56.100 -0.114 0.000 0.916 198 R CB 0.790 31.060 30.300 -0.049 0.000 1.124 198 R HN 0.469 nan 8.270 nan 0.000 0.463 199 N N 1.417 120.094 118.700 -0.038 0.000 2.650 199 N HA -0.182 4.558 4.740 -0.000 0.000 0.272 199 N C -0.864 174.627 175.510 -0.032 0.000 1.058 199 N CA 0.185 53.226 53.050 -0.015 0.000 0.765 199 N CB -0.366 38.123 38.487 0.004 0.000 0.902 199 N HN 0.162 nan 8.380 nan 0.000 0.551 200 V N 1.708 121.594 119.914 -0.047 0.000 2.572 200 V HA 0.132 4.252 4.120 -0.000 0.000 0.291 200 V C 0.677 176.750 176.094 -0.036 0.000 1.039 200 V CA 0.539 62.811 62.300 -0.047 0.000 1.055 200 V CB 1.256 33.044 31.823 -0.059 0.000 0.969 200 V HN 0.206 nan 8.190 nan 0.000 0.482 201 K N 4.798 125.177 120.400 -0.034 0.000 2.507 201 K HA 0.514 4.834 4.320 -0.000 0.000 0.252 201 K C -0.640 175.940 176.600 -0.034 0.000 0.943 201 K CA -0.708 55.560 56.287 -0.031 0.000 0.808 201 K CB 2.751 35.236 32.500 -0.026 0.000 1.142 201 K HN 0.603 nan 8.250 nan 0.000 0.426 202 I N 2.806 123.356 120.570 -0.033 0.000 2.754 202 I HA 0.005 4.174 4.170 -0.000 0.000 0.285 202 I C 0.070 176.163 176.117 -0.040 0.000 1.166 202 I CA 0.013 61.291 61.300 -0.037 0.000 1.417 202 I CB 0.528 38.511 38.000 -0.028 0.000 1.382 202 I HN 0.457 nan 8.210 nan 0.000 0.588 203 K N 6.403 126.770 120.400 -0.056 0.000 2.469 203 K HA -0.031 4.289 4.320 -0.000 0.000 0.274 203 K C 0.797 177.370 176.600 -0.044 0.000 0.983 203 K CA 0.033 56.282 56.287 -0.063 0.000 0.974 203 K CB 0.486 32.920 32.500 -0.109 0.000 0.913 203 K HN 0.543 nan 8.250 nan 0.000 0.493 204 K N 1.425 121.805 120.400 -0.034 0.000 2.097 204 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 204 K C 0.580 177.177 176.600 -0.004 0.000 1.049 204 K CA 1.287 57.565 56.287 -0.015 0.000 0.933 204 K CB 0.114 32.608 32.500 -0.010 0.000 0.717 204 K HN 0.349 nan 8.250 nan 0.000 0.442 205 K N 0.027 120.416 120.400 -0.019 0.000 2.468 205 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 205 K C -0.835 175.720 176.600 -0.074 0.000 0.932 205 K CA -0.553 55.733 56.287 -0.001 0.000 0.794 205 K CB 2.086 34.603 32.500 0.027 0.000 1.241 205 K HN 0.100 nan 8.250 nan 0.000 0.428 206 G N -0.019 108.731 108.800 -0.084 0.000 2.753 206 G HA2 0.379 4.339 3.960 -0.000 0.000 0.285 206 G HA3 0.379 4.339 3.960 -0.000 0.000 0.285 206 G C -0.355 174.254 174.900 -0.485 0.000 1.344 206 G CA -0.602 44.349 45.100 -0.248 0.000 1.050 206 G HN 0.566 nan 8.290 nan 0.000 0.532 207 S N -1.027 114.299 115.700 -0.623 0.000 3.025 207 S HA 0.455 4.925 4.470 -0.000 0.000 0.251 207 S C -0.336 173.924 174.600 -0.566 0.000 0.954 207 S CA -0.361 57.255 58.200 -0.972 0.000 1.092 207 S CB 0.027 62.943 63.200 -0.474 0.000 1.079 207 S HN 0.369 nan 8.310 nan 0.000 0.543 208 I N 2.645 123.054 120.570 -0.268 0.000 2.644 208 I HA 0.421 4.590 4.170 -0.000 0.000 0.291 208 I C -1.292 175.004 176.117 0.299 0.000 1.180 208 I CA -0.805 60.551 61.300 0.095 0.000 1.040 208 I CB 2.149 40.244 38.000 0.158 0.000 1.255 208 I HN 0.465 nan 8.210 nan 0.000 0.422 209 Y N 3.132 123.601 120.300 0.282 0.000 2.468 209 Y HA 0.781 5.331 4.550 -0.000 0.000 0.342 209 Y C -0.316 175.718 175.900 0.224 0.000 1.021 209 Y CA -1.409 56.861 58.100 0.283 0.000 1.079 209 Y CB 1.730 40.349 38.460 0.265 0.000 1.226 209 Y HN 0.458 nan 8.280 nan 0.000 0.460 210 S N 5.316 121.152 115.700 0.227 0.000 2.733 210 S HA 0.771 5.241 4.470 -0.000 0.000 0.294 210 S C -1.444 173.259 174.600 0.172 0.000 1.149 210 S CA -0.519 57.814 58.200 0.223 0.000 1.034 210 S CB 0.185 63.643 63.200 0.429 0.000 1.015 210 S HN 0.919 nan 8.310 nan 0.000 0.486 211 I N 3.708 124.277 120.570 -0.002 0.000 2.842 211 I HA 0.385 4.555 4.170 -0.000 0.000 0.296 211 I C -1.567 174.123 176.117 -0.712 0.000 1.538 211 I CA -0.647 60.464 61.300 -0.314 0.000 0.994 211 I CB 1.768 39.676 38.000 -0.154 0.000 1.372 211 I HN 0.614 nan 8.210 nan 0.000 0.478 212 N N 5.117 123.252 118.700 -0.942 0.000 2.508 212 N HA 0.119 4.859 4.740 -0.000 0.000 0.253 212 N C 0.399 175.814 175.510 -0.158 0.000 1.145 212 N CA 0.291 52.891 53.050 -0.750 0.000 0.973 212 N CB 0.368 38.545 38.487 -0.516 0.000 1.305 212 N HN 0.577 nan 8.380 nan 0.000 0.506 213 E N 1.256 121.402 120.200 -0.090 0.000 2.515 213 E HA -0.072 4.278 4.350 -0.000 0.000 0.201 213 E C 1.252 177.768 176.600 -0.140 0.000 1.071 213 E CA 0.243 56.679 56.400 0.061 0.000 0.880 213 E CB 0.136 29.894 29.700 0.096 0.000 0.828 213 E HN 0.655 nan 8.360 nan 0.000 0.540 214 G N -0.017 108.611 108.800 -0.286 0.000 2.776 214 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.209 214 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.209 214 G C 0.621 175.249 174.900 -0.453 0.000 1.145 214 G CA 0.154 45.036 45.100 -0.364 0.000 0.791 214 G HN 0.231 nan 8.290 nan 0.000 0.530 215 Y N 0.123 120.210 120.300 -0.356 0.000 2.555 215 Y HA 0.472 5.022 4.550 -0.000 0.000 0.259 215 Y C 2.321 177.498 175.900 -1.206 0.000 1.179 215 Y CA -0.878 56.885 58.100 -0.561 0.000 1.230 215 Y CB 0.015 38.260 38.460 -0.358 0.000 1.146 215 Y HN 0.186 nan 8.280 nan 0.000 0.526 216 A N 0.599 122.881 122.820 -0.898 0.000 1.958 216 A HA -0.306 4.013 4.320 -0.000 0.000 0.221 216 A C 2.281 179.564 177.584 -0.502 0.000 1.178 216 A CA 2.078 53.626 52.037 -0.815 0.000 0.642 216 A CB -0.420 18.413 19.000 -0.278 0.000 0.816 216 A HN 0.435 nan 8.150 nan 0.000 0.453 217 K N -0.463 119.743 120.400 -0.323 0.000 2.362 217 K HA -0.112 4.208 4.320 -0.000 0.000 0.200 217 K C 0.855 177.371 176.600 -0.141 0.000 1.046 217 K CA 1.482 57.667 56.287 -0.170 0.000 0.952 217 K CB -0.057 32.380 32.500 -0.105 0.000 0.753 217 K HN 0.644 nan 8.250 nan 0.000 0.466 218 E N -0.571 119.499 120.200 -0.216 0.000 2.583 218 E HA 0.098 4.447 4.350 -0.000 0.000 0.213 218 E C -0.844 175.790 176.600 0.058 0.000 0.989 218 E CA -0.478 55.875 56.400 -0.077 0.000 0.991 218 E CB 0.424 30.092 29.700 -0.053 0.000 1.040 218 E HN 0.014 nan 8.360 nan 0.000 0.481 219 F N 2.685 122.631 119.950 -0.008 0.000 2.429 219 F HA 0.120 4.647 4.527 -0.000 0.000 0.348 219 F C 0.976 176.750 175.800 -0.043 0.000 1.109 219 F CA -2.190 55.792 58.000 -0.030 0.000 1.232 219 F CB 0.168 39.147 39.000 -0.035 0.000 1.157 219 F HN -0.026 nan 8.300 nan 0.000 0.564 220 D N 3.574 124.061 120.400 0.145 0.000 2.368 220 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 220 D C -1.885 174.382 176.300 -0.055 0.000 1.169 220 D CA -1.238 52.776 54.000 0.024 0.000 0.906 220 D CB 0.174 40.970 40.800 -0.007 0.000 1.187 220 D HN 0.240 nan 8.370 nan 0.000 0.435 221 P HA -0.238 nan 4.420 nan 0.000 0.219 221 P C 0.966 178.033 177.300 -0.389 0.000 1.146 221 P CA 1.511 64.542 63.100 -0.115 0.000 0.808 221 P CB -0.002 31.734 31.700 0.060 0.000 0.779 222 A N 0.258 122.692 122.820 -0.643 0.000 1.872 222 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 222 A C 2.297 179.550 177.584 -0.552 0.000 1.187 222 A CA 1.131 52.631 52.037 -0.895 0.000 0.614 222 A CB -1.190 16.965 19.000 -1.408 0.000 0.826 222 A HN 0.007 nan 8.150 nan 0.000 0.442 223 I N 0.347 120.642 120.570 -0.458 0.000 2.179 223 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 223 I C 2.526 178.552 176.117 -0.151 0.000 1.088 223 I CA 2.029 63.152 61.300 -0.295 0.000 1.357 223 I CB -1.918 35.840 38.000 -0.405 0.000 1.051 223 I HN 0.250 nan 8.210 nan 0.000 0.409 224 T N 0.290 114.800 114.554 -0.072 0.000 2.720 224 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 224 T C 1.843 176.524 174.700 -0.031 0.000 1.037 224 T CA 1.747 63.863 62.100 0.026 0.000 1.144 224 T CB -0.210 68.690 68.868 0.054 0.000 0.864 224 T HN 0.419 nan 8.240 nan 0.000 0.444 225 E N -0.421 119.732 120.200 -0.079 0.000 2.072 225 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 225 E C 2.041 178.597 176.600 -0.073 0.000 0.982 225 E CA 0.732 57.096 56.400 -0.060 0.000 0.803 225 E CB -0.203 29.467 29.700 -0.049 0.000 0.755 225 E HN 0.594 nan 8.360 nan 0.000 0.453 226 Y N 1.270 121.451 120.300 -0.199 0.000 2.165 226 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 226 Y C 1.930 177.675 175.900 -0.258 0.000 1.155 226 Y CA 1.772 59.745 58.100 -0.212 0.000 1.164 226 Y CB -0.185 38.145 38.460 -0.217 0.000 0.978 226 Y HN 0.049 nan 8.280 nan 0.000 0.513 227 I N -0.236 120.164 120.570 -0.283 0.000 2.127 227 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 227 I C 2.179 178.074 176.117 -0.370 0.000 1.075 227 I CA 1.575 62.627 61.300 -0.413 0.000 1.334 227 I CB -0.461 37.441 38.000 -0.164 0.000 1.040 227 I HN 0.194 nan 8.210 nan 0.000 0.405 228 Q N 0.157 119.862 119.800 -0.159 0.000 2.226 228 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 228 Q C 2.151 178.131 176.000 -0.033 0.000 0.975 228 Q CA 1.258 57.059 55.803 -0.002 0.000 0.866 228 Q CB -0.403 28.354 28.738 0.033 0.000 0.915 228 Q HN 0.305 nan 8.270 nan 0.000 0.440 229 R N -0.119 120.256 120.500 -0.208 0.000 2.189 229 R HA -0.035 4.305 4.340 -0.000 0.000 0.218 229 R C 1.278 177.344 176.300 -0.391 0.000 1.074 229 R CA 0.835 56.789 56.100 -0.243 0.000 0.991 229 R CB 0.263 30.396 30.300 -0.278 0.000 0.883 229 R HN -0.053 nan 8.270 nan 0.000 0.457 230 K N 0.291 120.334 120.400 -0.595 0.000 2.186 230 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 230 K C 1.601 177.957 176.600 -0.408 0.000 1.052 230 K CA 1.171 57.030 56.287 -0.714 0.000 0.965 230 K CB 0.171 32.023 32.500 -1.080 0.000 0.746 230 K HN 0.235 nan 8.250 nan 0.000 0.457 231 K N -0.405 119.779 120.400 -0.360 0.000 2.166 231 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 231 K C 0.152 176.378 176.600 -0.624 0.000 1.052 231 K CA 0.616 56.640 56.287 -0.438 0.000 0.969 231 K CB 0.204 32.395 32.500 -0.515 0.000 0.761 231 K HN -0.043 nan 8.250 nan 0.000 0.459 232 F N 2.765 122.645 119.950 -0.117 0.000 2.453 232 F HA 0.256 4.783 4.527 -0.000 0.000 0.358 232 F C -2.358 173.380 175.800 -0.104 0.000 1.129 232 F CA -2.764 55.185 58.000 -0.084 0.000 1.200 232 F CB 0.996 39.953 39.000 -0.071 0.000 1.431 232 F HN -0.166 nan 8.300 nan 0.000 0.503 233 P HA 0.143 nan 4.420 nan 0.000 0.271 233 P C -2.306 175.001 177.300 0.011 0.000 1.226 233 P CA -1.140 61.945 63.100 -0.025 0.000 0.765 233 P CB 1.523 33.201 31.700 -0.036 0.000 0.835 234 P HA -0.198 nan 4.420 nan 0.000 0.214 234 P C 0.301 177.606 177.300 0.008 0.000 1.172 234 P CA 1.709 64.810 63.100 0.001 0.000 0.925 234 P CB -0.217 31.477 31.700 -0.010 0.000 0.793 235 D N -0.262 120.141 120.400 0.005 0.000 2.312 235 D HA -0.029 4.611 4.640 -0.000 0.000 0.252 235 D C -0.307 176.002 176.300 0.015 0.000 1.150 235 D CA -0.316 53.690 54.000 0.010 0.000 0.870 235 D CB -0.323 40.484 40.800 0.010 0.000 1.153 235 D HN 0.032 nan 8.370 nan 0.000 0.457 236 N N 1.914 120.625 118.700 0.019 0.000 2.416 236 N HA -0.010 4.730 4.740 -0.000 0.000 0.291 236 N C -0.227 175.296 175.510 0.022 0.000 1.257 236 N CA -0.074 52.990 53.050 0.023 0.000 1.043 236 N CB 0.166 38.669 38.487 0.026 0.000 1.441 236 N HN 0.441 nan 8.380 nan 0.000 0.490 237 S N 1.249 116.963 115.700 0.023 0.000 2.768 237 S HA 0.715 5.185 4.470 -0.000 0.000 0.300 237 S C -0.020 174.602 174.600 0.036 0.000 1.122 237 S CA -1.134 57.084 58.200 0.031 0.000 0.995 237 S CB 1.350 64.574 63.200 0.041 0.000 1.195 237 S HN 0.376 nan 8.310 nan 0.000 0.547 238 A N 1.521 124.372 122.820 0.052 0.000 2.409 238 A HA 0.623 4.943 4.320 -0.000 0.000 0.262 238 A C -2.403 175.240 177.584 0.099 0.000 1.113 238 A CA -1.217 50.855 52.037 0.058 0.000 0.790 238 A CB -1.060 17.974 19.000 0.056 0.000 1.046 238 A HN 0.636 nan 8.150 nan 0.000 0.496 239 P HA 0.245 nan 4.420 nan 0.000 0.274 239 P C -0.716 176.745 177.300 0.269 0.000 1.246 239 P CA -0.113 63.038 63.100 0.086 0.000 0.795 239 P CB 0.230 31.915 31.700 -0.025 0.000 1.006 240 Y N -0.176 120.149 120.300 0.041 0.000 2.301 240 Y HA 0.438 4.988 4.550 -0.000 0.000 0.328 240 Y C 1.477 177.489 175.900 0.188 0.000 1.242 240 Y CA -0.532 57.656 58.100 0.147 0.000 1.323 240 Y CB -0.119 38.498 38.460 0.263 0.000 1.266 240 Y HN 0.348 nan 8.280 nan 0.000 0.527 241 G N 0.444 109.383 108.800 0.231 0.000 2.448 241 G HA2 0.551 4.511 3.960 -0.000 0.000 0.285 241 G HA3 0.551 4.511 3.960 -0.000 0.000 0.285 241 G C -1.063 173.828 174.900 -0.015 0.000 1.176 241 G CA -0.387 44.776 45.100 0.105 0.000 0.852 241 G HN 0.790 nan 8.290 nan 0.000 0.530 242 A N 1.483 124.210 122.820 -0.156 0.000 2.325 242 A HA 0.923 5.243 4.320 -0.000 0.000 0.333 242 A C -0.070 177.408 177.584 -0.177 0.000 1.155 242 A CA -0.736 51.042 52.037 -0.431 0.000 0.814 242 A CB 1.246 19.963 19.000 -0.471 0.000 1.206 242 A HN 0.543 nan 8.150 nan 0.000 0.482 243 R N 0.412 120.835 120.500 -0.128 0.000 2.515 243 R HA 0.319 4.659 4.340 -0.000 0.000 0.278 243 R C -2.409 173.984 176.300 0.155 0.000 1.107 243 R CA -0.380 55.730 56.100 0.016 0.000 0.945 243 R CB 1.410 31.726 30.300 0.026 0.000 1.219 243 R HN 0.806 nan 8.270 nan 0.000 0.434 244 Y N 2.551 122.858 120.300 0.012 0.000 2.441 244 Y HA 0.151 4.701 4.550 -0.000 0.000 0.345 244 Y C 0.512 176.456 175.900 0.073 0.000 1.129 244 Y CA -0.366 57.779 58.100 0.075 0.000 1.333 244 Y CB 0.769 39.270 38.460 0.067 0.000 1.104 244 Y HN 0.348 nan 8.280 nan 0.000 0.551 245 V N 3.019 122.854 119.914 -0.132 0.000 2.407 245 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 245 V C 1.796 177.761 176.094 -0.216 0.000 1.055 245 V CA 2.509 64.731 62.300 -0.129 0.000 1.049 245 V CB -0.864 30.895 31.823 -0.106 0.000 0.662 245 V HN 1.201 nan 8.190 nan 0.000 0.455 246 G N -0.733 107.761 108.800 -0.510 0.000 2.159 246 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.227 246 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.227 246 G C 0.246 175.048 174.900 -0.163 0.000 0.986 246 G CA 0.168 45.047 45.100 -0.369 0.000 0.651 246 G HN 0.514 nan 8.290 nan 0.000 0.523 247 S N 0.032 115.623 115.700 -0.182 0.000 2.756 247 S HA 0.551 5.021 4.470 -0.000 0.000 0.303 247 S C 1.123 175.613 174.600 -0.184 0.000 1.135 247 S CA 0.250 58.381 58.200 -0.115 0.000 1.066 247 S CB 1.183 64.332 63.200 -0.086 0.000 1.008 247 S HN 0.454 nan 8.310 nan 0.000 0.482 248 M N 4.553 124.053 119.600 -0.167 0.000 2.088 248 M HA -0.132 4.348 4.480 -0.000 0.000 0.256 248 M C 1.288 177.335 176.300 -0.422 0.000 1.071 248 M CA 2.321 57.422 55.300 -0.331 0.000 1.097 248 M CB -0.340 32.141 32.600 -0.198 0.000 1.315 248 M HN 0.565 nan 8.290 nan 0.000 0.406 249 V N 0.947 120.665 119.914 -0.327 0.000 2.332 249 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 249 V C 2.713 178.598 176.094 -0.348 0.000 1.055 249 V CA 2.040 64.080 62.300 -0.434 0.000 1.038 249 V CB -1.656 29.971 31.823 -0.326 0.000 0.651 249 V HN 0.701 nan 8.190 nan 0.000 0.450 250 A N -0.457 122.229 122.820 -0.224 0.000 1.897 250 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 250 A C 2.061 179.569 177.584 -0.127 0.000 1.181 250 A CA 1.748 53.707 52.037 -0.128 0.000 0.620 250 A CB -0.507 18.435 19.000 -0.096 0.000 0.821 250 A HN 0.532 nan 8.150 nan 0.000 0.443 251 D N -0.249 120.015 120.400 -0.227 0.000 2.144 251 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 251 D C 2.061 178.211 176.300 -0.250 0.000 0.978 251 D CA 1.390 55.265 54.000 -0.208 0.000 0.833 251 D CB -0.173 40.483 40.800 -0.240 0.000 0.961 251 D HN 0.221 nan 8.370 nan 0.000 0.470 252 V N 0.552 120.205 119.914 -0.435 0.000 2.548 252 V HA -0.207 3.912 4.120 -0.000 0.000 0.249 252 V C 2.262 178.252 176.094 -0.174 0.000 1.055 252 V CA 1.429 63.519 62.300 -0.350 0.000 1.065 252 V CB -0.507 31.039 31.823 -0.462 0.000 0.681 252 V HN 0.201 nan 8.190 nan 0.000 0.462 253 H N 0.552 119.489 119.070 -0.222 0.000 2.389 253 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 253 H C 2.456 177.788 175.328 0.007 0.000 1.081 253 H CA 2.016 58.038 56.048 -0.044 0.000 1.345 253 H CB -0.034 29.731 29.762 0.004 0.000 1.393 253 H HN 0.234 nan 8.280 nan 0.000 0.520 254 R N -0.453 120.034 120.500 -0.021 0.000 2.096 254 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 254 R C 1.691 178.006 176.300 0.025 0.000 1.127 254 R CA 1.835 57.936 56.100 0.002 0.000 0.968 254 R CB -0.210 30.109 30.300 0.031 0.000 0.861 254 R HN 0.365 nan 8.270 nan 0.000 0.440 255 T N 1.914 116.475 114.554 0.012 0.000 2.708 255 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 255 T C 1.708 176.406 174.700 -0.004 0.000 1.037 255 T CA 1.285 63.410 62.100 0.042 0.000 1.146 255 T CB -0.273 68.629 68.868 0.056 0.000 0.865 255 T HN 0.178 nan 8.240 nan 0.000 0.435 256 L N 1.321 122.507 121.223 -0.062 0.000 2.017 256 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 256 L C 2.388 179.194 176.870 -0.108 0.000 1.073 256 L CA 1.597 56.387 54.840 -0.084 0.000 0.745 256 L CB -0.651 41.348 42.059 -0.099 0.000 0.894 256 L HN 0.083 nan 8.230 nan 0.000 0.432 257 V N -1.533 118.280 119.914 -0.168 0.000 2.488 257 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 257 V C 1.970 178.089 176.094 0.042 0.000 1.046 257 V CA 1.817 64.056 62.300 -0.101 0.000 1.053 257 V CB -0.632 31.098 31.823 -0.155 0.000 0.679 257 V HN 0.626 nan 8.190 nan 0.000 0.458 258 Y N 0.411 120.661 120.300 -0.083 0.000 2.430 258 Y HA 0.526 5.076 4.550 -0.000 0.000 0.248 258 Y C 0.947 176.819 175.900 -0.047 0.000 1.108 258 Y CA 0.244 58.311 58.100 -0.055 0.000 1.264 258 Y CB 0.676 39.109 38.460 -0.046 0.000 1.172 258 Y HN 0.281 nan 8.280 nan 0.000 0.520 259 G N 0.240 108.985 108.800 -0.092 0.000 2.699 259 G HA2 0.391 4.351 3.960 -0.000 0.000 0.686 259 G HA3 0.391 4.351 3.960 -0.000 0.000 0.686 259 G C -0.009 174.844 174.900 -0.078 0.000 1.301 259 G CA -0.378 44.637 45.100 -0.142 0.000 0.816 259 G HN 1.336 nan 8.290 nan 0.000 0.595 260 G N -0.852 107.937 108.800 -0.018 0.000 2.280 260 G HA2 0.500 4.460 3.960 -0.000 0.000 0.277 260 G HA3 0.500 4.460 3.960 -0.000 0.000 0.277 260 G C -0.786 174.214 174.900 0.167 0.000 1.288 260 G CA 0.097 45.244 45.100 0.079 0.000 1.075 260 G HN 2.262 nan 8.290 nan 0.000 0.480 261 I N -0.575 120.146 120.570 0.252 0.000 2.752 261 I HA 0.747 4.917 4.170 -0.000 0.000 0.295 261 I C -1.619 174.686 176.117 0.315 0.000 1.219 261 I CA -1.209 60.244 61.300 0.256 0.000 1.030 261 I CB 1.853 40.005 38.000 0.253 0.000 1.259 261 I HN 0.796 nan 8.210 nan 0.000 0.423 262 F N 8.242 128.274 119.950 0.136 0.000 2.495 262 F HA 0.775 5.302 4.527 -0.000 0.000 0.327 262 F C -1.390 174.493 175.800 0.139 0.000 1.103 262 F CA -0.684 57.408 58.000 0.153 0.000 0.949 262 F CB 1.709 40.783 39.000 0.123 0.000 1.142 262 F HN 0.280 nan 8.300 nan 0.000 0.457 263 M N 6.897 126.082 119.600 -0.691 0.000 2.324 263 M HA 0.285 4.765 4.480 -0.000 0.000 0.288 263 M C -2.004 173.937 176.300 -0.597 0.000 1.097 263 M CA -0.658 54.343 55.300 -0.498 0.000 0.928 263 M CB 2.470 34.917 32.600 -0.255 0.000 1.648 263 M HN 0.636 nan 8.290 nan 0.000 0.460 264 Y N 4.454 124.509 120.300 -0.407 0.000 2.592 264 Y HA 0.430 4.980 4.550 -0.000 0.000 0.354 264 Y C -2.625 173.211 175.900 -0.108 0.000 1.063 264 Y CA -2.022 55.959 58.100 -0.198 0.000 1.205 264 Y CB 0.930 39.358 38.460 -0.053 0.000 1.106 264 Y HN 0.360 nan 8.280 nan 0.000 0.649 265 P HA 0.286 nan 4.420 nan 0.000 0.275 265 P C -0.437 176.904 177.300 0.068 0.000 1.266 265 P CA -0.275 62.819 63.100 -0.010 0.000 0.793 265 P CB 1.216 32.842 31.700 -0.123 0.000 1.074 266 A N 1.598 124.459 122.820 0.067 0.000 2.407 266 A HA 0.432 4.752 4.320 -0.000 0.000 0.248 266 A C 0.403 178.021 177.584 0.057 0.000 1.082 266 A CA -0.005 52.073 52.037 0.069 0.000 0.785 266 A CB -0.776 18.256 19.000 0.053 0.000 1.020 266 A HN 0.813 nan 8.150 nan 0.000 0.489 267 N N -0.440 118.273 118.700 0.021 0.000 2.853 267 N HA 0.269 5.009 4.740 -0.000 0.000 0.258 267 N C 0.356 175.852 175.510 -0.024 0.000 1.444 267 N CA -0.330 52.713 53.050 -0.011 0.000 0.837 267 N CB 0.881 39.286 38.487 -0.138 0.000 1.489 267 N HN 0.530 nan 8.380 nan 0.000 0.529 268 K N 0.420 120.806 120.400 -0.024 0.000 2.059 268 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 268 K C 1.345 177.939 176.600 -0.010 0.000 1.050 268 K CA 1.658 57.940 56.287 -0.008 0.000 0.927 268 K CB -0.225 32.275 32.500 -0.001 0.000 0.714 268 K HN 0.557 nan 8.250 nan 0.000 0.447 269 K N 0.095 120.477 120.400 -0.032 0.000 2.209 269 K HA -0.014 4.305 4.320 -0.000 0.000 0.204 269 K C -0.227 176.372 176.600 -0.002 0.000 1.048 269 K CA 1.199 57.480 56.287 -0.010 0.000 0.940 269 K CB 0.176 32.668 32.500 -0.012 0.000 0.729 269 K HN 0.112 nan 8.250 nan 0.000 0.451 270 S N 0.879 116.571 115.700 -0.013 0.000 2.293 270 S HA 0.180 4.650 4.470 -0.000 0.000 0.154 270 S C -2.267 172.348 174.600 0.024 0.000 1.602 270 S CA -0.991 57.221 58.200 0.020 0.000 1.260 270 S CB 1.628 64.865 63.200 0.061 0.000 1.270 270 S HN 0.146 nan 8.310 nan 0.000 0.416 271 P HA -0.092 nan 4.420 nan 0.000 0.221 271 P C 0.484 177.799 177.300 0.024 0.000 1.145 271 P CA 1.051 64.164 63.100 0.021 0.000 0.795 271 P CB 0.262 31.972 31.700 0.017 0.000 0.775 272 K N -0.764 119.649 120.400 0.021 0.000 2.478 272 K HA 0.390 4.710 4.320 -0.000 0.000 0.205 272 K C 0.560 177.172 176.600 0.020 0.000 1.033 272 K CA 0.198 56.494 56.287 0.015 0.000 1.091 272 K CB 0.702 33.205 32.500 0.004 0.000 0.844 272 K HN 0.130 nan 8.250 nan 0.000 0.507 273 G N 1.084 109.913 108.800 0.049 0.000 2.757 273 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.638 273 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.638 273 G C -0.128 174.772 174.900 0.000 0.000 1.344 273 G CA -0.087 45.063 45.100 0.083 0.000 0.855 273 G HN 0.172 nan 8.290 nan 0.000 0.537 274 K N -0.968 119.333 120.400 -0.165 0.000 2.306 274 K HA 0.301 4.621 4.320 -0.000 0.000 0.200 274 K C 1.275 177.725 176.600 -0.249 0.000 1.083 274 K CA -0.101 56.030 56.287 -0.261 0.000 0.959 274 K CB -0.064 32.129 32.500 -0.513 0.000 0.994 274 K HN 0.511 nan 8.250 nan 0.000 0.492 275 L N 3.459 124.484 121.223 -0.331 0.000 2.453 275 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 275 L C 0.195 176.985 176.870 -0.133 0.000 1.182 275 L CA -0.399 54.328 54.840 -0.187 0.000 0.858 275 L CB 0.256 42.234 42.059 -0.134 0.000 1.120 275 L HN 0.079 nan 8.230 nan 0.000 0.474 276 R N 1.224 121.630 120.500 -0.156 0.000 2.539 276 R HA 0.115 4.455 4.340 -0.000 0.000 0.275 276 R C 0.700 176.832 176.300 -0.278 0.000 1.077 276 R CA -0.412 55.522 56.100 -0.277 0.000 1.097 276 R CB 0.511 30.445 30.300 -0.610 0.000 1.018 276 R HN 0.481 nan 8.270 nan 0.000 0.483 277 L N 2.586 123.662 121.223 -0.245 0.000 2.007 277 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 277 L C 1.522 178.303 176.870 -0.148 0.000 1.073 277 L CA 1.682 56.432 54.840 -0.150 0.000 0.744 277 L CB -0.457 41.547 42.059 -0.092 0.000 0.898 277 L HN 0.680 nan 8.230 nan 0.000 0.435 278 L N -1.049 120.049 121.223 -0.208 0.000 2.046 278 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 278 L C 1.883 178.749 176.870 -0.007 0.000 1.077 278 L CA 1.636 56.441 54.840 -0.058 0.000 0.747 278 L CB -0.651 41.421 42.059 0.023 0.000 0.896 278 L HN 0.522 nan 8.230 nan 0.000 0.432 279 Y N -3.114 117.208 120.300 0.037 0.000 2.584 279 Y HA 0.391 4.941 4.550 -0.000 0.000 0.254 279 Y C 1.342 177.254 175.900 0.020 0.000 1.177 279 Y CA -0.535 57.582 58.100 0.029 0.000 1.216 279 Y CB -0.236 38.234 38.460 0.017 0.000 1.172 279 Y HN 0.072 nan 8.280 nan 0.000 0.529 280 E N -0.833 119.362 120.200 -0.008 0.000 3.454 280 E HA 0.077 4.427 4.350 -0.000 0.000 0.208 280 E C 1.345 177.937 176.600 -0.014 0.000 1.153 280 E CA 0.649 57.055 56.400 0.009 0.000 1.553 280 E CB -0.266 29.433 29.700 -0.003 0.000 1.423 280 E HN 0.309 nan 8.360 nan 0.000 0.662 281 C N 1.479 120.759 119.300 -0.033 0.000 2.462 281 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 281 C C 2.411 177.413 174.990 0.021 0.000 1.253 281 C CA 1.028 60.047 59.018 0.002 0.000 1.713 281 C CB -1.235 26.499 27.740 -0.009 0.000 2.049 281 C HN 0.458 nan 8.230 nan 0.000 0.477 282 N N 1.099 119.809 118.700 0.016 0.000 2.043 282 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 282 N C -1.059 174.485 175.510 0.058 0.000 1.037 282 N CA 1.536 54.616 53.050 0.051 0.000 0.851 282 N CB -0.796 37.730 38.487 0.066 0.000 1.027 282 N HN 0.419 nan 8.380 nan 0.000 0.422 283 P HA -0.110 nan 4.420 nan 0.000 0.217 283 P C 1.078 178.414 177.300 0.060 0.000 1.150 283 P CA 1.168 64.261 63.100 -0.012 0.000 0.832 283 P CB 0.135 31.791 31.700 -0.074 0.000 0.787 284 M N -1.524 118.101 119.600 0.042 0.000 2.349 284 M HA 0.048 4.528 4.480 -0.000 0.000 0.266 284 M C 2.019 178.360 176.300 0.069 0.000 1.076 284 M CA 1.198 56.523 55.300 0.042 0.000 1.126 284 M CB -1.765 30.817 32.600 -0.030 0.000 1.392 284 M HN -0.113 nan 8.290 nan 0.000 0.440 285 A N -0.805 122.063 122.820 0.079 0.000 1.897 285 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 285 A C 2.153 179.788 177.584 0.085 0.000 1.181 285 A CA 1.062 53.144 52.037 0.074 0.000 0.620 285 A CB -1.021 18.023 19.000 0.072 0.000 0.821 285 A HN 0.444 nan 8.150 nan 0.000 0.443 286 Y N 0.654 120.956 120.300 0.004 0.000 2.145 286 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 286 Y C 2.398 178.300 175.900 0.003 0.000 1.145 286 Y CA 2.090 60.191 58.100 0.001 0.000 1.148 286 Y CB -0.239 38.211 38.460 -0.017 0.000 0.981 286 Y HN 0.075 nan 8.280 nan 0.000 0.507 287 V N -0.004 120.015 119.914 0.176 0.000 2.343 287 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 287 V C 2.429 178.533 176.094 0.018 0.000 1.051 287 V CA 1.960 64.321 62.300 0.103 0.000 1.036 287 V CB -0.645 31.273 31.823 0.158 0.000 0.654 287 V HN 0.441 nan 8.190 nan 0.000 0.451 288 M N -0.471 119.143 119.600 0.023 0.000 2.086 288 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 288 M C 2.230 178.506 176.300 -0.040 0.000 1.067 288 M CA 1.717 57.018 55.300 0.001 0.000 1.116 288 M CB -1.104 31.508 32.600 0.019 0.000 1.348 288 M HN 0.464 nan 8.290 nan 0.000 0.407 289 E N -0.366 119.787 120.200 -0.079 0.000 2.051 289 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 289 E C 1.944 178.459 176.600 -0.143 0.000 0.991 289 E CA 0.837 57.169 56.400 -0.113 0.000 0.799 289 E CB -0.059 29.554 29.700 -0.144 0.000 0.748 289 E HN 0.324 nan 8.360 nan 0.000 0.449 290 K N 0.344 120.617 120.400 -0.212 0.000 2.283 290 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 290 K C 1.739 178.288 176.600 -0.085 0.000 1.048 290 K CA 0.792 56.975 56.287 -0.173 0.000 0.948 290 K CB -0.087 32.290 32.500 -0.204 0.000 0.742 290 K HN 0.065 nan 8.250 nan 0.000 0.458 291 A N 0.047 122.829 122.820 -0.064 0.000 2.208 291 A HA 0.263 4.583 4.320 -0.000 0.000 0.209 291 A C 1.239 178.800 177.584 -0.037 0.000 1.161 291 A CA 0.947 52.960 52.037 -0.039 0.000 0.782 291 A CB -0.102 18.883 19.000 -0.025 0.000 0.816 291 A HN 0.336 nan 8.150 nan 0.000 0.477 292 G N -2.148 106.626 108.800 -0.044 0.000 2.130 292 G HA2 0.088 4.048 3.960 -0.000 0.000 0.216 292 G HA3 0.088 4.048 3.960 -0.000 0.000 0.216 292 G C 0.524 175.408 174.900 -0.026 0.000 0.999 292 G CA 0.222 45.301 45.100 -0.035 0.000 0.686 292 G HN 1.340 nan 8.290 nan 0.000 0.515 293 G N -1.206 107.579 108.800 -0.025 0.000 2.932 293 G HA2 0.830 4.790 3.960 -0.000 0.000 0.283 293 G HA3 0.830 4.790 3.960 -0.000 0.000 0.283 293 G C -0.408 174.484 174.900 -0.012 0.000 1.336 293 G CA -1.142 43.951 45.100 -0.012 0.000 1.056 293 G HN 0.651 nan 8.290 nan 0.000 0.522 294 L N -0.426 120.796 121.223 -0.002 0.000 2.333 294 L HA 0.755 5.095 4.340 -0.000 0.000 0.269 294 L C -0.118 176.755 176.870 0.005 0.000 1.010 294 L CA -1.097 53.740 54.840 -0.006 0.000 0.818 294 L CB 2.426 44.479 42.059 -0.011 0.000 1.306 294 L HN 0.625 nan 8.230 nan 0.000 0.430 295 A N 1.076 123.897 122.820 0.001 0.000 2.499 295 A HA 0.636 4.956 4.320 -0.000 0.000 0.280 295 A C -0.606 176.974 177.584 -0.007 0.000 1.135 295 A CA -0.371 51.675 52.037 0.014 0.000 0.744 295 A CB 1.552 20.569 19.000 0.029 0.000 1.213 295 A HN 0.594 nan 8.150 nan 0.000 0.434 296 T N -0.013 114.525 114.554 -0.027 0.000 2.930 296 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 296 T C 0.897 175.545 174.700 -0.086 0.000 1.052 296 T CA 0.303 62.364 62.100 -0.066 0.000 1.017 296 T CB 1.750 70.556 68.868 -0.103 0.000 1.137 296 T HN 0.331 nan 8.240 nan 0.000 0.511 297 T N 1.272 115.755 114.554 -0.119 0.000 3.057 297 T HA 0.351 4.701 4.350 -0.000 0.000 0.254 297 T C 1.397 175.936 174.700 -0.269 0.000 1.094 297 T CA 1.160 63.179 62.100 -0.134 0.000 1.088 297 T CB -0.386 68.419 68.868 -0.105 0.000 0.934 297 T HN 1.109 nan 8.240 nan 0.000 0.497 298 G N 1.052 109.621 108.800 -0.384 0.000 2.376 298 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.208 298 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.208 298 G C 1.104 175.617 174.900 -0.645 0.000 1.032 298 G CA 0.268 44.863 45.100 -0.842 0.000 0.641 298 G HN 0.355 nan 8.290 nan 0.000 0.503 299 K N 1.014 121.195 120.400 -0.364 0.000 2.329 299 K HA 0.259 4.579 4.320 -0.000 0.000 0.198 299 K C 1.028 177.551 176.600 -0.129 0.000 1.085 299 K CA 1.399 57.563 56.287 -0.205 0.000 0.961 299 K CB 0.581 32.999 32.500 -0.137 0.000 0.971 299 K HN 0.794 nan 8.250 nan 0.000 0.502 300 E N -0.262 119.868 120.200 -0.118 0.000 2.449 300 E HA 0.547 4.897 4.350 -0.000 0.000 0.278 300 E C -1.325 175.237 176.600 -0.064 0.000 0.992 300 E CA -0.948 55.408 56.400 -0.074 0.000 0.807 300 E CB 1.540 31.210 29.700 -0.050 0.000 1.350 300 E HN -0.098 nan 8.360 nan 0.000 0.462 301 A N 1.382 124.177 122.820 -0.040 0.000 2.488 301 A HA 0.263 4.583 4.320 -0.000 0.000 0.249 301 A C 1.180 178.757 177.584 -0.012 0.000 1.083 301 A CA -0.306 51.716 52.037 -0.025 0.000 0.768 301 A CB 0.407 19.399 19.000 -0.013 0.000 1.017 301 A HN 0.477 nan 8.150 nan 0.000 0.496 302 V N 3.532 123.443 119.914 -0.005 0.000 2.332 302 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 302 V C 2.320 178.432 176.094 0.029 0.000 1.055 302 V CA 2.270 64.575 62.300 0.009 0.000 1.038 302 V CB -0.894 30.941 31.823 0.020 0.000 0.651 302 V HN 0.850 nan 8.190 nan 0.000 0.450 303 L N -0.272 120.978 121.223 0.045 0.000 2.275 303 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 303 L C 1.912 178.820 176.870 0.064 0.000 1.119 303 L CA 1.093 55.979 54.840 0.076 0.000 0.790 303 L CB -0.548 41.569 42.059 0.096 0.000 0.919 303 L HN 0.373 nan 8.230 nan 0.000 0.443 304 D N 0.037 120.458 120.400 0.035 0.000 2.348 304 D HA 0.143 4.783 4.640 -0.000 0.000 0.211 304 D C 0.907 177.215 176.300 0.014 0.000 0.998 304 D CA 0.300 54.315 54.000 0.025 0.000 0.873 304 D CB 0.351 41.159 40.800 0.012 0.000 0.925 304 D HN 0.250 nan 8.370 nan 0.000 0.524 305 I N 1.631 122.208 120.570 0.011 0.000 2.598 305 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 305 I C 0.207 176.323 176.117 -0.003 0.000 1.140 305 I CA -0.083 61.216 61.300 -0.001 0.000 1.420 305 I CB 1.020 39.017 38.000 -0.006 0.000 1.387 305 I HN -0.353 nan 8.210 nan 0.000 0.553 306 V N 9.179 129.085 119.914 -0.014 0.000 2.348 306 V HA 0.213 4.332 4.120 -0.000 0.000 0.270 306 V C -1.578 174.497 176.094 -0.031 0.000 1.037 306 V CA -1.448 60.836 62.300 -0.026 0.000 0.872 306 V CB 0.557 32.364 31.823 -0.027 0.000 1.002 306 V HN 0.649 nan 8.190 nan 0.000 0.464 307 P HA 0.222 nan 4.420 nan 0.000 0.272 307 P C 0.198 177.472 177.300 -0.045 0.000 1.230 307 P CA -0.020 63.054 63.100 -0.042 0.000 0.788 307 P CB 1.256 32.927 31.700 -0.049 0.000 0.949 308 T N -1.887 112.644 114.554 -0.039 0.000 2.954 308 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 308 T C -0.118 174.561 174.700 -0.034 0.000 0.983 308 T CA 0.458 62.538 62.100 -0.033 0.000 0.941 308 T CB 0.122 68.977 68.868 -0.022 0.000 1.141 308 T HN 0.457 nan 8.240 nan 0.000 0.500 309 D N 0.656 121.032 120.400 -0.039 0.000 2.738 309 D HA 0.332 4.971 4.640 -0.000 0.000 0.237 309 D C 1.102 177.354 176.300 -0.081 0.000 1.123 309 D CA -0.827 53.148 54.000 -0.043 0.000 0.856 309 D CB 1.458 42.252 40.800 -0.010 0.000 1.552 309 D HN 0.184 nan 8.370 nan 0.000 0.480 310 I N 0.505 120.986 120.570 -0.148 0.000 2.493 310 I HA -0.035 4.135 4.170 -0.000 0.000 0.254 310 I C 0.659 176.608 176.117 -0.280 0.000 1.160 310 I CA 0.901 62.062 61.300 -0.233 0.000 1.445 310 I CB -0.113 37.693 38.000 -0.325 0.000 1.086 310 I HN 0.253 nan 8.210 nan 0.000 0.433 311 H N 1.895 120.988 119.070 0.039 0.000 2.507 311 H HA 0.300 4.856 4.556 -0.000 0.000 0.294 311 H C 0.134 175.438 175.328 -0.040 0.000 1.064 311 H CA -0.287 55.780 56.048 0.033 0.000 1.138 311 H CB -0.273 29.539 29.762 0.082 0.000 1.515 311 H HN 0.547 nan 8.280 nan 0.000 0.547 312 Q N 1.728 121.525 119.800 -0.006 0.000 2.330 312 Q HA 0.088 4.427 4.340 -0.000 0.000 0.279 312 Q C -0.182 175.783 176.000 -0.059 0.000 1.024 312 Q CA -0.075 55.713 55.803 -0.025 0.000 0.900 312 Q CB 0.772 29.485 28.738 -0.042 0.000 1.221 312 Q HN 0.354 nan 8.270 nan 0.000 0.396 313 R N 1.484 121.962 120.500 -0.038 0.000 2.549 313 R HA 0.790 5.130 4.340 -0.000 0.000 0.267 313 R C -1.060 175.213 176.300 -0.046 0.000 1.045 313 R CA -0.371 55.697 56.100 -0.054 0.000 1.115 313 R CB 1.537 31.816 30.300 -0.036 0.000 1.121 313 R HN 0.679 nan 8.270 nan 0.000 0.543 314 A N 1.760 124.551 122.820 -0.047 0.000 2.566 314 A HA 0.537 4.857 4.320 -0.000 0.000 0.297 314 A C -2.784 174.794 177.584 -0.010 0.000 1.059 314 A CA -1.588 50.432 52.037 -0.028 0.000 0.691 314 A CB 1.815 20.796 19.000 -0.033 0.000 1.282 314 A HN 0.391 nan 8.150 nan 0.000 0.401 315 P HA 0.659 nan 4.420 nan 0.000 0.276 315 P C -0.729 176.585 177.300 0.024 0.000 1.244 315 P CA -0.195 62.924 63.100 0.033 0.000 0.801 315 P CB 0.910 32.613 31.700 0.006 0.000 1.006 316 I N 1.304 121.906 120.570 0.054 0.000 2.787 316 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 316 I C -1.821 174.322 176.117 0.043 0.000 1.365 316 I CA -0.755 60.578 61.300 0.055 0.000 1.029 316 I CB 1.362 39.428 38.000 0.111 0.000 1.313 316 I HN 0.181 nan 8.210 nan 0.000 0.431 317 I N 7.815 128.401 120.570 0.027 0.000 2.571 317 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 317 I C -1.441 174.710 176.117 0.058 0.000 1.115 317 I CA -0.612 60.695 61.300 0.013 0.000 1.045 317 I CB 1.949 39.915 38.000 -0.056 0.000 1.238 317 I HN 0.417 nan 8.210 nan 0.000 0.424 318 L N 3.903 125.199 121.223 0.122 0.000 2.568 318 L HA 1.147 5.487 4.340 -0.000 0.000 0.257 318 L C -0.184 176.763 176.870 0.128 0.000 1.024 318 L CA -0.362 54.545 54.840 0.113 0.000 0.854 318 L CB 1.593 43.732 42.059 0.134 0.000 1.460 318 L HN 0.792 nan 8.230 nan 0.000 0.409 319 G N -0.818 108.034 108.800 0.087 0.000 2.320 319 G HA2 0.255 4.215 3.960 -0.000 0.000 0.274 319 G HA3 0.255 4.215 3.960 -0.000 0.000 0.274 319 G C -1.166 173.765 174.900 0.051 0.000 1.324 319 G CA -0.424 44.727 45.100 0.086 0.000 0.957 319 G HN 0.837 nan 8.290 nan 0.000 0.481 320 S N 2.694 118.423 115.700 0.048 0.000 2.558 320 S HA 0.269 4.739 4.470 -0.000 0.000 0.291 320 S C -0.622 173.997 174.600 0.030 0.000 1.306 320 S CA 0.287 58.504 58.200 0.028 0.000 1.056 320 S CB 1.425 64.640 63.200 0.024 0.000 0.836 320 S HN 0.582 nan 8.310 nan 0.000 0.504 321 P HA -0.160 nan 4.420 nan 0.000 0.215 321 P C 0.958 178.270 177.300 0.021 0.000 1.157 321 P CA 1.256 64.363 63.100 0.011 0.000 0.868 321 P CB 0.171 31.872 31.700 0.002 0.000 0.788 322 E N -0.323 119.896 120.200 0.032 0.000 2.153 322 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 322 E C 1.804 178.450 176.600 0.076 0.000 0.988 322 E CA 1.023 57.452 56.400 0.049 0.000 0.811 322 E CB -0.267 29.465 29.700 0.053 0.000 0.746 322 E HN 0.356 nan 8.360 nan 0.000 0.466 323 D N 0.096 120.557 120.400 0.101 0.000 2.120 323 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 323 D C 2.131 178.445 176.300 0.024 0.000 0.972 323 D CA 0.780 54.871 54.000 0.152 0.000 0.837 323 D CB -0.012 40.932 40.800 0.240 0.000 0.989 323 D HN 0.043 nan 8.370 nan 0.000 0.469 324 V N 1.495 121.408 119.914 -0.001 0.000 2.407 324 V HA -0.200 3.919 4.120 -0.000 0.000 0.248 324 V C 2.536 178.588 176.094 -0.070 0.000 1.055 324 V CA 1.689 63.952 62.300 -0.061 0.000 1.049 324 V CB -0.774 31.034 31.823 -0.025 0.000 0.662 324 V HN 0.198 nan 8.190 nan 0.000 0.455 325 T N -0.384 114.154 114.554 -0.027 0.000 2.708 325 T HA -0.243 4.107 4.350 -0.000 0.000 0.266 325 T C 1.880 176.571 174.700 -0.015 0.000 1.037 325 T CA 1.803 63.894 62.100 -0.015 0.000 1.146 325 T CB -0.228 68.643 68.868 0.005 0.000 0.865 325 T HN 0.676 nan 8.240 nan 0.000 0.435 326 E N 0.524 120.723 120.200 -0.000 0.000 2.097 326 E HA -0.192 4.157 4.350 -0.000 0.000 0.196 326 E C 2.140 178.720 176.600 -0.033 0.000 1.000 326 E CA 1.121 57.540 56.400 0.031 0.000 0.804 326 E CB -0.212 29.566 29.700 0.130 0.000 0.740 326 E HN 0.322 nan 8.360 nan 0.000 0.454 327 L N 0.661 121.743 121.223 -0.235 0.000 2.156 327 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 327 L C 2.040 178.896 176.870 -0.023 0.000 1.095 327 L CA 1.300 55.937 54.840 -0.339 0.000 0.770 327 L CB -0.242 41.402 42.059 -0.691 0.000 0.914 327 L HN 0.232 nan 8.230 nan 0.000 0.439 328 L N -0.709 120.511 121.223 -0.005 0.000 2.141 328 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 328 L C 2.441 179.362 176.870 0.085 0.000 1.094 328 L CA 1.168 56.042 54.840 0.056 0.000 0.763 328 L CB -0.395 41.657 42.059 -0.011 0.000 0.908 328 L HN 0.388 nan 8.230 nan 0.000 0.437 329 E N 0.272 120.503 120.200 0.051 0.000 2.072 329 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 329 E C 2.230 178.877 176.600 0.078 0.000 0.985 329 E CA 1.091 57.525 56.400 0.058 0.000 0.801 329 E CB -0.072 29.654 29.700 0.044 0.000 0.750 329 E HN 0.489 nan 8.360 nan 0.000 0.452 330 I N 0.299 120.900 120.570 0.051 0.000 2.361 330 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 330 I C 1.957 178.054 176.117 -0.032 0.000 1.133 330 I CA 1.034 62.344 61.300 0.016 0.000 1.413 330 I CB -0.178 37.774 38.000 -0.080 0.000 1.073 330 I HN 0.083 nan 8.210 nan 0.000 0.424 331 Y N 1.013 121.280 120.300 -0.056 0.000 2.263 331 Y HA -0.209 4.341 4.550 -0.000 0.000 0.292 331 Y C 2.683 178.597 175.900 0.023 0.000 1.130 331 Y CA 1.418 59.486 58.100 -0.054 0.000 1.179 331 Y CB -0.250 38.166 38.460 -0.073 0.000 0.998 331 Y HN 0.171 nan 8.280 nan 0.000 0.532 332 Q N -0.120 119.793 119.800 0.188 0.000 2.119 332 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 332 Q C 2.200 178.272 176.000 0.120 0.000 0.972 332 Q CA 1.502 57.380 55.803 0.125 0.000 0.847 332 Q CB -0.111 28.676 28.738 0.081 0.000 0.903 332 Q HN 0.372 nan 8.270 nan 0.000 0.433 333 K N 0.294 120.784 120.400 0.150 0.000 2.147 333 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 333 K C 0.462 177.121 176.600 0.097 0.000 1.049 333 K CA 1.198 57.560 56.287 0.125 0.000 0.936 333 K CB 0.085 32.675 32.500 0.151 0.000 0.722 333 K HN 0.249 nan 8.250 nan 0.000 0.446 334 H N -0.255 118.813 119.070 -0.004 0.000 2.605 334 H HA 0.409 4.965 4.556 -0.000 0.000 0.308 334 H C -0.423 174.914 175.328 0.015 0.000 1.080 334 H CA 0.231 56.273 56.048 -0.010 0.000 1.119 334 H CB 0.560 30.294 29.762 -0.046 0.000 1.479 334 H HN 0.308 nan 8.280 nan 0.000 0.537 335 A N 0.000 122.887 122.820 0.112 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.086 52.037 0.082 0.000 0.836 335 A CB 0.000 19.060 19.000 0.100 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486