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 3mka_1_G DATA FIRST_RESID -39 DATA SEQUENCE AVDLSSFTDF LRRQAPELLP ASIXXXXXXX XXXAQLPHGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX ATIVALKYPG DATA SEQUENCE GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA VAVEFARLYA DATA SEQUENCE VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA LPLLAGYDIH DATA SEQUENCE ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM KKLYSQVTDG DATA SEQUENCE DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD GAVDVPESRI DATA SEQUENCE AELARAIIES RS 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 -39 A HA 0.000 nan 4.320 nan 0.000 0.244 -39 A C 0.000 177.600 177.584 0.027 0.000 1.274 -39 A CA 0.000 52.050 52.037 0.022 0.000 0.836 -39 A CB 0.000 19.011 19.000 0.019 0.000 0.831 -38 V N 2.820 122.754 119.914 0.033 0.000 2.357 -38 V HA 0.495 4.613 4.120 -0.003 0.000 0.284 -38 V C -1.017 175.107 176.094 0.051 0.000 1.018 -38 V CA -0.383 61.940 62.300 0.038 0.000 0.841 -38 V CB 1.170 33.016 31.823 0.038 0.000 0.991 -38 V HN 0.609 nan 8.190 nan 0.000 0.437 -37 D N 3.847 124.279 120.400 0.052 0.000 2.371 -37 D HA 0.205 4.844 4.640 -0.003 0.000 0.256 -37 D C 0.665 177.014 176.300 0.081 0.000 1.193 -37 D CA 0.206 54.247 54.000 0.068 0.000 0.881 -37 D CB 1.209 42.042 40.800 0.055 0.000 1.143 -37 D HN 0.469 nan 8.370 nan 0.000 0.473 -36 L N 2.083 123.371 121.223 0.109 0.000 2.640 -36 L HA 0.097 4.435 4.340 -0.003 0.000 0.230 -36 L C 0.775 177.773 176.870 0.213 0.000 1.123 -36 L CA -0.214 54.711 54.840 0.141 0.000 0.900 -36 L CB -0.143 41.989 42.059 0.121 0.000 1.146 -36 L HN 0.399 nan 8.230 nan 0.000 0.484 -35 S N 0.186 115.993 115.700 0.178 0.000 3.641 -35 S HA -0.183 4.286 4.470 -0.003 0.000 0.346 -35 S C 0.455 175.278 174.600 0.372 0.000 1.074 -35 S CA 0.915 59.230 58.200 0.193 0.000 1.026 -35 S CB -1.356 61.856 63.200 0.021 0.000 0.908 -35 S HN 0.542 nan 8.310 nan 0.000 0.479 -34 S N -0.131 115.753 115.700 0.307 0.000 2.429 -34 S HA 0.611 5.079 4.470 -0.003 0.000 0.302 -34 S C 0.624 175.361 174.600 0.228 0.000 1.115 -34 S CA -0.759 57.603 58.200 0.271 0.000 1.095 -34 S CB 0.487 63.784 63.200 0.162 0.000 0.987 -34 S HN 0.346 nan 8.310 nan 0.000 0.474 -33 F N 4.901 124.799 119.950 -0.087 0.000 2.171 -33 F HA -0.058 4.467 4.527 -0.003 0.000 0.300 -33 F C 2.482 178.241 175.800 -0.070 0.000 1.090 -33 F CA 2.326 60.102 58.000 -0.373 0.000 1.293 -33 F CB -0.702 37.939 39.000 -0.597 0.000 1.013 -33 F HN 0.730 nan 8.300 nan 0.000 0.486 -32 T N -3.337 111.139 114.554 -0.131 0.000 3.023 -32 T HA -0.079 4.269 4.350 -0.003 0.000 0.266 -32 T C 1.575 176.174 174.700 -0.170 0.000 1.093 -32 T CA 1.287 63.247 62.100 -0.234 0.000 1.129 -32 T CB -0.513 68.310 68.868 -0.075 0.000 0.899 -32 T HN 0.353 nan 8.240 nan 0.000 0.491 -31 D N 0.034 120.399 120.400 -0.058 0.000 2.183 -31 D HA 0.053 4.692 4.640 -0.003 0.000 0.205 -31 D C 1.519 177.798 176.300 -0.035 0.000 0.962 -31 D CA 0.351 54.337 54.000 -0.023 0.000 0.849 -31 D CB -0.298 40.530 40.800 0.046 0.000 0.978 -31 D HN 0.366 nan 8.370 nan 0.000 0.488 -30 F N 0.823 120.680 119.950 -0.154 0.000 2.134 -30 F HA -0.073 4.453 4.527 -0.003 0.000 0.299 -30 F C 1.691 177.351 175.800 -0.233 0.000 1.097 -30 F CA 1.193 59.103 58.000 -0.148 0.000 1.264 -30 F CB -0.181 38.756 39.000 -0.104 0.000 1.001 -30 F HN -0.024 nan 8.300 nan 0.000 0.479 -29 L N 0.008 120.990 121.223 -0.402 0.000 2.046 -29 L HA -0.209 4.130 4.340 -0.003 0.000 0.208 -29 L C 2.701 179.351 176.870 -0.367 0.000 1.077 -29 L CA 1.494 56.045 54.840 -0.481 0.000 0.747 -29 L CB -0.642 41.102 42.059 -0.525 0.000 0.896 -29 L HN 0.088 nan 8.230 nan 0.000 0.432 -28 R N -0.327 120.012 120.500 -0.270 0.000 2.080 -28 R HA -0.208 4.131 4.340 -0.003 0.000 0.236 -28 R C 2.435 178.614 176.300 -0.201 0.000 1.137 -28 R CA 1.650 57.636 56.100 -0.191 0.000 0.943 -28 R CB -0.372 29.851 30.300 -0.129 0.000 0.846 -28 R HN 0.214 nan 8.270 nan 0.000 0.431 -27 R N 0.065 120.432 120.500 -0.222 0.000 2.081 -27 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 -27 R C 2.156 178.292 176.300 -0.274 0.000 1.131 -27 R CA 1.481 57.457 56.100 -0.206 0.000 0.960 -27 R CB 0.189 30.387 30.300 -0.169 0.000 0.856 -27 R HN 0.182 nan 8.270 nan 0.000 0.436 -26 Q N -1.633 117.889 119.800 -0.463 0.000 2.390 -26 Q HA 0.247 4.585 4.340 -0.003 0.000 0.216 -26 Q C -0.135 175.660 176.000 -0.342 0.000 0.916 -26 Q CA 0.945 56.467 55.803 -0.468 0.000 0.911 -26 Q CB 1.013 29.267 28.738 -0.807 0.000 1.035 -26 Q HN 0.228 nan 8.270 nan 0.000 0.541 -25 A N 2.284 124.887 122.820 -0.362 0.000 3.159 -25 A HA 0.380 4.699 4.320 -0.003 0.000 0.330 -25 A C -1.952 175.519 177.584 -0.190 0.000 1.032 -25 A CA -1.133 50.770 52.037 -0.225 0.000 0.841 -25 A CB 0.648 19.538 19.000 -0.184 0.000 1.093 -25 A HN -0.064 nan 8.150 nan 0.000 0.478 -24 P HA -0.170 nan 4.420 nan 0.000 0.217 -24 P C 0.933 178.176 177.300 -0.095 0.000 1.150 -24 P CA 1.199 64.225 63.100 -0.123 0.000 0.832 -24 P CB 0.402 32.043 31.700 -0.098 0.000 0.787 -23 E N -0.040 120.112 120.200 -0.080 0.000 2.118 -23 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 -23 E C 2.176 178.744 176.600 -0.054 0.000 0.992 -23 E CA 0.719 57.085 56.400 -0.056 0.000 0.804 -23 E CB -0.828 28.845 29.700 -0.045 0.000 0.741 -23 E HN 0.230 nan 8.360 nan 0.000 0.458 -22 L N 0.449 121.632 121.223 -0.066 0.000 2.083 -22 L HA -0.078 4.261 4.340 -0.003 0.000 0.209 -22 L C 1.186 178.015 176.870 -0.069 0.000 1.083 -22 L CA 0.541 55.349 54.840 -0.055 0.000 0.752 -22 L CB -1.026 41.001 42.059 -0.054 0.000 0.899 -22 L HN 0.174 nan 8.230 nan 0.000 0.433 -21 L N 1.684 122.846 121.223 -0.102 0.000 2.485 -21 L HA 0.030 4.369 4.340 -0.003 0.000 0.275 -21 L C -0.749 176.070 176.870 -0.085 0.000 1.207 -21 L CA -0.443 54.328 54.840 -0.116 0.000 0.855 -21 L CB 0.059 42.042 42.059 -0.128 0.000 1.114 -21 L HN -0.047 nan 8.230 nan 0.000 0.485 -20 P HA -0.080 nan 4.420 nan 0.000 0.217 -20 P C 0.037 177.337 177.300 -0.000 0.000 1.150 -20 P CA 0.817 63.877 63.100 -0.067 0.000 0.832 -20 P CB -0.039 31.554 31.700 -0.178 0.000 0.787 -19 A N 0.487 123.305 122.820 -0.003 0.000 2.540 -19 A HA 0.287 4.605 4.320 -0.003 0.000 0.239 -19 A C 0.314 177.909 177.584 0.018 0.000 1.061 -19 A CA 0.393 52.453 52.037 0.039 0.000 0.758 -19 A CB -0.348 18.671 19.000 0.032 0.000 0.991 -19 A HN 0.198 nan 8.150 nan 0.000 0.502 -18 S N 2.204 117.921 115.700 0.029 0.000 2.502 -18 S HA 0.804 5.272 4.470 -0.003 0.000 0.304 -18 S C -0.348 174.259 174.600 0.012 0.000 1.097 -18 S CA -0.413 57.796 58.200 0.015 0.000 1.045 -18 S CB 1.115 64.326 63.200 0.018 0.000 1.019 -18 S HN 1.069 nan 8.310 nan 0.000 0.481 -5 Q N -0.410 119.383 119.800 -0.010 0.000 2.527 -5 Q HA 0.506 4.844 4.340 -0.003 0.000 0.280 -5 Q C -1.943 174.051 176.000 -0.010 0.000 0.977 -5 Q CA -0.796 54.987 55.803 -0.033 0.000 0.837 -5 Q CB 1.304 30.018 28.738 -0.040 0.000 1.454 -5 Q HN 0.683 nan 8.270 nan 0.000 0.387 -4 L N 1.922 123.125 121.223 -0.034 0.000 2.439 -4 L HA 0.585 4.924 4.340 -0.003 0.000 0.259 -4 L C -2.100 174.827 176.870 0.096 0.000 1.129 -4 L CA -1.879 52.971 54.840 0.015 0.000 0.803 -4 L CB -0.202 41.857 42.059 0.001 0.000 1.161 -4 L HN 0.566 nan 8.230 nan 0.000 0.462 -3 P HA 0.308 nan 4.420 nan 0.000 0.275 -3 P C -1.212 176.234 177.300 0.244 0.000 1.228 -3 P CA 0.238 63.437 63.100 0.164 0.000 0.786 -3 P CB 0.593 32.346 31.700 0.088 0.000 0.927 -2 H N -0.609 118.470 119.070 0.014 0.000 2.887 -2 H HA 0.686 5.241 4.556 -0.003 0.000 0.290 -2 H C -0.332 175.003 175.328 0.012 0.000 1.429 -2 H CA -0.937 55.119 56.048 0.013 0.000 1.137 -2 H CB 0.411 30.179 29.762 0.009 0.000 1.824 -2 H HN 0.805 nan 8.280 nan 0.000 0.520 302 T N 1.168 115.736 114.554 0.023 0.000 2.841 302 T HA 0.677 5.026 4.350 -0.003 0.000 0.285 302 T C -0.732 173.993 174.700 0.041 0.000 0.991 302 T CA -0.052 62.071 62.100 0.039 0.000 0.966 302 T CB 0.668 69.567 68.868 0.053 0.000 0.962 302 T HN 0.514 nan 8.240 nan 0.000 0.438 303 I N 3.303 123.901 120.570 0.047 0.000 2.498 303 I HA 0.608 4.777 4.170 -0.003 0.000 0.290 303 I C -0.323 175.833 176.117 0.065 0.000 1.032 303 I CA -1.241 60.090 61.300 0.052 0.000 1.073 303 I CB 2.060 40.090 38.000 0.049 0.000 1.251 303 I HN 0.406 nan 8.210 nan 0.000 0.426 304 V N 2.554 122.512 119.914 0.073 0.000 2.864 304 V HA 1.032 5.150 4.120 -0.003 0.000 0.314 304 V C -0.469 175.684 176.094 0.098 0.000 1.073 304 V CA -0.582 61.770 62.300 0.087 0.000 0.956 304 V CB 1.744 33.619 31.823 0.086 0.000 1.023 304 V HN 0.843 nan 8.190 nan 0.000 0.435 305 A N 4.015 126.903 122.820 0.113 0.000 2.488 305 A HA 0.943 5.262 4.320 -0.003 0.000 0.298 305 A C -1.158 176.512 177.584 0.142 0.000 1.044 305 A CA -0.561 51.550 52.037 0.123 0.000 0.693 305 A CB 1.597 20.665 19.000 0.113 0.000 1.272 305 A HN 2.099 nan 8.150 nan 0.000 0.402 306 L N -1.049 120.275 121.223 0.168 0.000 2.415 306 L HA 0.802 5.140 4.340 -0.003 0.000 0.256 306 L C -0.712 176.291 176.870 0.222 0.000 1.010 306 L CA -0.906 54.058 54.840 0.205 0.000 0.826 306 L CB 1.483 43.708 42.059 0.278 0.000 1.405 306 L HN 0.499 nan 8.230 nan 0.000 0.410 307 K N 1.066 121.608 120.400 0.236 0.000 2.182 307 K HA 0.643 4.962 4.320 -0.003 0.000 0.262 307 K C -1.553 175.211 176.600 0.274 0.000 0.957 307 K CA -0.580 55.798 56.287 0.151 0.000 0.842 307 K CB 1.604 34.156 32.500 0.087 0.000 1.099 307 K HN 0.717 nan 8.250 nan 0.000 0.438 308 Y N -0.492 119.900 120.300 0.152 0.000 2.562 308 Y HA 0.559 5.108 4.550 -0.002 0.000 0.343 308 Y C -2.924 173.024 175.900 0.080 0.000 1.025 308 Y CA -3.870 54.288 58.100 0.097 0.000 1.082 308 Y CB 0.375 38.877 38.460 0.070 0.000 1.264 308 Y HN 0.390 nan 8.280 nan 0.000 0.478 309 P HA 0.173 nan 4.420 nan 0.000 0.263 309 P C 0.693 178.068 177.300 0.126 0.000 1.195 309 P CA 1.827 64.996 63.100 0.115 0.000 0.762 309 P CB 0.693 32.465 31.700 0.121 0.000 0.799 310 G N 1.890 110.705 108.800 0.024 0.000 2.155 310 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.257 310 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.257 310 G C 0.384 175.267 174.900 -0.028 0.000 0.983 310 G CA -0.125 45.030 45.100 0.092 0.000 0.676 310 G HN 0.961 nan 8.290 nan 0.000 0.528 311 G N -2.493 105.943 108.800 -0.607 0.000 2.608 311 G HA2 0.734 4.692 3.960 -0.003 0.000 0.291 311 G HA3 0.734 4.692 3.960 -0.003 0.000 0.291 311 G C -1.617 172.616 174.900 -1.112 0.000 1.425 311 G CA 0.168 44.555 45.100 -1.189 0.000 0.787 311 G HN 1.332 nan 8.290 nan 0.000 0.484 312 V N -0.714 118.915 119.914 -0.474 0.000 2.932 312 V HA 0.802 4.920 4.120 -0.003 0.000 0.307 312 V C -1.140 175.067 176.094 0.188 0.000 1.147 312 V CA -0.643 61.609 62.300 -0.080 0.000 0.951 312 V CB 1.979 33.803 31.823 0.000 0.000 1.031 312 V HN 1.285 nan 8.190 nan 0.000 0.426 313 V N 7.111 127.171 119.914 0.244 0.000 2.876 313 V HA 0.837 4.955 4.120 -0.003 0.000 0.312 313 V C -0.864 175.327 176.094 0.161 0.000 1.085 313 V CA -0.517 61.918 62.300 0.225 0.000 0.945 313 V CB 2.015 33.983 31.823 0.242 0.000 1.017 313 V HN 1.042 nan 8.190 nan 0.000 0.428 314 M N 5.834 125.510 119.600 0.128 0.000 2.378 314 M HA 0.890 5.368 4.480 -0.003 0.000 0.289 314 M C -1.331 175.017 176.300 0.081 0.000 1.136 314 M CA -0.241 55.123 55.300 0.107 0.000 0.917 314 M CB 1.940 34.604 32.600 0.107 0.000 1.669 314 M HN 1.059 nan 8.290 nan 0.000 0.461 315 A N 2.694 125.557 122.820 0.073 0.000 2.539 315 A HA 1.000 5.318 4.320 -0.003 0.000 0.296 315 A C -0.932 176.680 177.584 0.047 0.000 1.073 315 A CA -0.351 51.719 52.037 0.056 0.000 0.700 315 A CB 1.948 20.987 19.000 0.065 0.000 1.296 315 A HN 1.050 nan 8.150 nan 0.000 0.405 316 G N 0.426 109.244 108.800 0.030 0.000 2.660 316 G HA2 0.583 4.542 3.960 -0.003 0.000 0.294 316 G HA3 0.583 4.542 3.960 -0.003 0.000 0.294 316 G C -1.074 173.839 174.900 0.021 0.000 1.369 316 G CA -0.209 44.904 45.100 0.022 0.000 0.912 316 G HN 0.912 nan 8.290 nan 0.000 0.479 317 D N -0.500 119.911 120.400 0.019 0.000 2.433 317 D HA 0.248 4.887 4.640 -0.003 0.000 0.255 317 D C 0.070 176.369 176.300 -0.002 0.000 1.226 317 D CA -0.580 53.428 54.000 0.013 0.000 1.015 317 D CB 1.504 42.307 40.800 0.006 0.000 1.091 317 D HN 0.232 nan 8.370 nan 0.000 0.527 318 R N -0.691 119.802 120.500 -0.011 0.000 2.437 318 R HA 0.139 4.478 4.340 -0.003 0.000 0.257 318 R C 0.826 177.114 176.300 -0.020 0.000 0.927 318 R CA -0.395 55.696 56.100 -0.016 0.000 1.078 318 R CB -0.113 30.174 30.300 -0.022 0.000 1.161 318 R HN 0.492 nan 8.270 nan 0.000 0.529 319 R N 0.772 121.256 120.500 -0.027 0.000 2.531 319 R HA 0.271 4.609 4.340 -0.003 0.000 0.273 319 R C -0.686 175.596 176.300 -0.031 0.000 1.070 319 R CA 0.169 56.249 56.100 -0.033 0.000 1.112 319 R CB 0.874 31.146 30.300 -0.046 0.000 1.049 319 R HN -0.118 nan 8.270 nan 0.000 0.508 320 S N 1.181 116.862 115.700 -0.031 0.000 2.614 320 S HA 0.408 4.876 4.470 -0.003 0.000 0.288 320 S C -1.364 173.210 174.600 -0.043 0.000 1.137 320 S CA -0.612 57.570 58.200 -0.029 0.000 0.992 320 S CB 1.416 64.619 63.200 0.004 0.000 1.026 320 S HN 0.733 nan 8.310 nan 0.000 0.486 321 T N 1.885 116.388 114.554 -0.085 0.000 2.907 321 T HA 0.622 4.971 4.350 -0.003 0.000 0.292 321 T C -1.022 173.674 174.700 -0.008 0.000 1.043 321 T CA -0.813 61.244 62.100 -0.072 0.000 1.003 321 T CB 1.700 70.498 68.868 -0.117 0.000 1.084 321 T HN 0.519 nan 8.240 nan 0.000 0.483 322 Q N 1.311 121.134 119.800 0.039 0.000 2.454 322 Q HA 0.505 4.844 4.340 -0.003 0.000 0.255 322 Q C 0.796 176.843 176.000 0.078 0.000 1.034 322 Q CA -0.184 55.679 55.803 0.099 0.000 0.736 322 Q CB 1.070 29.849 28.738 0.069 0.000 1.210 322 Q HN 1.302 nan 8.270 nan 0.000 0.500 323 G N 2.916 111.787 108.800 0.120 0.000 2.536 323 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.280 323 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.280 323 G C 0.528 175.450 174.900 0.037 0.000 1.152 323 G CA 0.221 45.370 45.100 0.081 0.000 0.970 323 G HN 0.577 nan 8.290 nan 0.000 0.549 324 N N 0.698 119.411 118.700 0.021 0.000 2.373 324 N HA 0.187 4.925 4.740 -0.003 0.000 0.181 324 N C 1.112 176.620 175.510 -0.004 0.000 1.082 324 N CA 0.375 53.427 53.050 0.003 0.000 0.885 324 N CB -0.005 38.484 38.487 0.003 0.000 0.977 324 N HN 0.534 nan 8.380 nan 0.000 0.462 325 M N 0.850 120.452 119.600 0.003 0.000 2.233 325 M HA 0.240 4.719 4.480 -0.003 0.000 0.350 325 M C 0.163 176.458 176.300 -0.008 0.000 1.176 325 M CA -0.041 55.258 55.300 -0.001 0.000 1.150 325 M CB 1.511 34.114 32.600 0.006 0.000 1.530 325 M HN -0.188 nan 8.290 nan 0.000 0.459 326 I N 2.260 122.822 120.570 -0.014 0.000 2.363 326 I HA 0.002 4.171 4.170 -0.003 0.000 0.292 326 I C 1.063 177.175 176.117 -0.009 0.000 1.075 326 I CA 0.017 61.305 61.300 -0.020 0.000 1.333 326 I CB 0.903 38.888 38.000 -0.025 0.000 1.415 326 I HN 0.864 nan 8.210 nan 0.000 0.502 327 S N 3.766 119.463 115.700 -0.004 0.000 2.470 327 S HA 0.224 4.692 4.470 -0.003 0.000 0.222 327 S C 0.763 175.366 174.600 0.006 0.000 1.024 327 S CA 0.001 58.205 58.200 0.007 0.000 0.931 327 S CB 0.490 63.702 63.200 0.020 0.000 0.791 327 S HN 0.667 nan 8.310 nan 0.000 0.513 328 G N 0.881 109.680 108.800 -0.001 0.000 2.706 328 G HA2 0.592 4.550 3.960 -0.003 0.000 0.297 328 G HA3 0.592 4.550 3.960 -0.003 0.000 0.297 328 G C -0.264 174.629 174.900 -0.011 0.000 1.403 328 G CA -1.136 43.964 45.100 0.000 0.000 0.954 328 G HN 0.267 nan 8.290 nan 0.000 0.500 329 R N -0.003 120.489 120.500 -0.013 0.000 2.549 329 R HA 0.261 4.600 4.340 -0.003 0.000 0.344 329 R C -0.029 176.256 176.300 -0.025 0.000 0.979 329 R CA 0.046 56.130 56.100 -0.026 0.000 1.140 329 R CB 0.698 30.976 30.300 -0.036 0.000 1.377 329 R HN 0.465 nan 8.270 nan 0.000 0.541 330 D N 0.200 120.595 120.400 -0.008 0.000 2.500 330 D HA 0.031 4.669 4.640 -0.003 0.000 0.217 330 D C 0.276 176.583 176.300 0.012 0.000 1.159 330 D CA -0.252 53.748 54.000 0.001 0.000 0.828 330 D CB 0.183 40.989 40.800 0.010 0.000 1.039 330 D HN -0.094 nan 8.370 nan 0.000 0.512 331 V N 1.687 121.609 119.914 0.013 0.000 2.678 331 V HA -0.117 4.002 4.120 -0.003 0.000 0.304 331 V C 0.842 176.940 176.094 0.005 0.000 1.086 331 V CA 0.428 62.742 62.300 0.025 0.000 1.246 331 V CB -0.300 31.537 31.823 0.024 0.000 0.861 331 V HN 0.191 nan 8.190 nan 0.000 0.491 332 R N 4.487 124.990 120.500 0.005 0.000 2.265 332 R HA 0.380 4.718 4.340 -0.003 0.000 0.319 332 R C 0.513 176.710 176.300 -0.171 0.000 1.006 332 R CA -0.504 55.532 56.100 -0.107 0.000 0.880 332 R CB 0.662 30.878 30.300 -0.140 0.000 1.077 332 R HN 0.720 nan 8.270 nan 0.000 0.454 333 K N 2.380 122.659 120.400 -0.201 0.000 2.402 333 K HA 0.191 4.510 4.320 -0.003 0.000 0.204 333 K C -0.618 175.870 176.600 -0.188 0.000 1.056 333 K CA -0.060 56.150 56.287 -0.127 0.000 1.069 333 K CB 1.525 34.008 32.500 -0.028 0.000 0.888 333 K HN 0.235 nan 8.250 nan 0.000 0.546 334 V N 1.978 121.683 119.914 -0.349 0.000 2.409 334 V HA 0.354 4.473 4.120 -0.003 0.000 0.291 334 V C -1.258 174.562 176.094 -0.456 0.000 1.020 334 V CA -0.797 61.364 62.300 -0.232 0.000 0.848 334 V CB 0.775 32.540 31.823 -0.097 0.000 0.990 334 V HN 0.041 nan 8.190 nan 0.000 0.430 335 Y N 3.638 123.987 120.300 0.081 0.000 2.425 335 Y HA 0.575 5.123 4.550 -0.003 0.000 0.344 335 Y C 0.197 176.150 175.900 0.088 0.000 0.969 335 Y CA -1.060 57.087 58.100 0.079 0.000 1.052 335 Y CB 1.879 40.389 38.460 0.084 0.000 1.215 335 Y HN 0.468 nan 8.280 nan 0.000 0.451 336 I N 2.785 123.507 120.570 0.253 0.000 2.452 336 I HA 0.050 4.218 4.170 -0.003 0.000 0.287 336 I C 0.910 177.128 176.117 0.168 0.000 1.079 336 I CA 0.351 61.750 61.300 0.165 0.000 1.387 336 I CB 1.017 39.078 38.000 0.102 0.000 1.404 336 I HN 0.840 nan 8.210 nan 0.000 0.522 337 T N 0.130 114.784 114.554 0.167 0.000 3.022 337 T HA 0.166 4.514 4.350 -0.003 0.000 0.250 337 T C 0.011 174.742 174.700 0.052 0.000 1.060 337 T CA -0.120 62.061 62.100 0.135 0.000 1.013 337 T CB -0.042 68.973 68.868 0.244 0.000 0.982 337 T HN 0.736 nan 8.240 nan 0.000 0.508 338 D N -0.664 119.772 120.400 0.059 0.000 2.738 338 D HA 0.109 4.748 4.640 -0.003 0.000 0.308 338 D C -0.471 175.833 176.300 0.008 0.000 1.311 338 D CA -0.656 53.360 54.000 0.027 0.000 0.799 338 D CB 0.089 40.906 40.800 0.029 0.000 1.332 338 D HN -0.161 nan 8.370 nan 0.000 0.441 339 D N -1.107 119.271 120.400 -0.038 0.000 2.265 339 D HA -0.130 4.509 4.640 -0.003 0.000 0.208 339 D C 0.225 176.232 176.300 -0.487 0.000 0.977 339 D CA 1.359 55.217 54.000 -0.238 0.000 0.871 339 D CB 0.271 40.910 40.800 -0.268 0.000 0.925 339 D HN 0.330 nan 8.370 nan 0.000 0.485 340 Y N -0.426 119.923 120.300 0.082 0.000 2.707 340 Y HA 0.130 4.679 4.550 -0.002 0.000 0.249 340 Y C 0.452 176.454 175.900 0.171 0.000 1.166 340 Y CA -0.360 57.808 58.100 0.114 0.000 1.184 340 Y CB 0.936 39.475 38.460 0.132 0.000 1.240 340 Y HN -0.190 nan 8.280 nan 0.000 0.547 341 T N -1.823 112.875 114.554 0.241 0.000 2.894 341 T HA 0.917 5.265 4.350 -0.003 0.000 0.309 341 T C -0.855 173.978 174.700 0.222 0.000 1.208 341 T CA -0.696 61.571 62.100 0.277 0.000 1.016 341 T CB 2.120 71.197 68.868 0.349 0.000 1.192 341 T HN 0.078 nan 8.240 nan 0.000 0.491 342 A N 1.482 124.441 122.820 0.231 0.000 2.515 342 A HA 0.983 5.302 4.320 -0.003 0.000 0.296 342 A C -0.043 177.672 177.584 0.217 0.000 1.094 342 A CA -0.730 51.431 52.037 0.207 0.000 0.718 342 A CB 1.680 20.776 19.000 0.160 0.000 1.307 342 A HN 1.659 nan 8.150 nan 0.000 0.408 343 T N -1.359 113.322 114.554 0.212 0.000 2.900 343 T HA 0.780 5.128 4.350 -0.003 0.000 0.295 343 T C -0.134 174.652 174.700 0.144 0.000 1.044 343 T CA -0.124 62.077 62.100 0.168 0.000 0.995 343 T CB 1.788 70.734 68.868 0.131 0.000 1.072 343 T HN 1.676 nan 8.240 nan 0.000 0.473 344 G N 1.659 110.522 108.800 0.105 0.000 2.590 344 G HA2 0.690 4.649 3.960 -0.003 0.000 0.310 344 G HA3 0.690 4.649 3.960 -0.003 0.000 0.310 344 G C -1.111 173.828 174.900 0.065 0.000 1.347 344 G CA -0.942 44.204 45.100 0.076 0.000 0.963 344 G HN 0.905 nan 8.290 nan 0.000 0.494 345 I N 1.342 121.948 120.570 0.060 0.000 2.498 345 I HA 0.620 4.789 4.170 -0.003 0.000 0.290 345 I C 0.198 176.332 176.117 0.027 0.000 1.032 345 I CA -0.938 60.381 61.300 0.031 0.000 1.073 345 I CB 2.313 40.328 38.000 0.026 0.000 1.251 345 I HN 0.586 nan 8.210 nan 0.000 0.426 346 A N 4.101 126.928 122.820 0.012 0.000 2.355 346 A HA 1.003 5.321 4.320 -0.003 0.000 0.324 346 A C 0.144 177.738 177.584 0.017 0.000 1.117 346 A CA 0.129 52.179 52.037 0.021 0.000 0.785 346 A CB 1.512 20.527 19.000 0.026 0.000 1.254 346 A HN 1.107 nan 8.150 nan 0.000 0.453 347 G N -0.301 108.527 108.800 0.046 0.000 2.301 347 G HA2 0.199 4.158 3.960 -0.003 0.000 0.194 347 G HA3 0.199 4.158 3.960 -0.003 0.000 0.194 347 G C -0.154 174.804 174.900 0.097 0.000 1.266 347 G CA -0.202 44.938 45.100 0.067 0.000 1.210 347 G HN 1.319 nan 8.290 nan 0.000 0.524 348 T N 1.856 116.449 114.554 0.064 0.000 2.867 348 T HA 0.454 4.803 4.350 -0.003 0.000 0.297 348 T C 1.743 176.488 174.700 0.076 0.000 0.989 348 T CA 1.047 63.192 62.100 0.075 0.000 1.159 348 T CB 1.309 70.194 68.868 0.028 0.000 0.928 348 T HN 1.631 nan 8.240 nan 0.000 0.538 349 A N 3.691 126.567 122.820 0.094 0.000 1.902 349 A HA 0.084 4.402 4.320 -0.003 0.000 0.217 349 A C 2.540 180.180 177.584 0.094 0.000 1.181 349 A CA 1.519 53.609 52.037 0.089 0.000 0.623 349 A CB -1.042 18.009 19.000 0.084 0.000 0.818 349 A HN 0.938 nan 8.150 nan 0.000 0.443 350 A N -0.501 122.370 122.820 0.084 0.000 1.877 350 A HA -0.037 4.281 4.320 -0.003 0.000 0.216 350 A C 2.238 179.891 177.584 0.115 0.000 1.186 350 A CA 1.918 54.007 52.037 0.087 0.000 0.620 350 A CB -1.035 18.006 19.000 0.069 0.000 0.822 350 A HN 0.419 nan 8.150 nan 0.000 0.443 351 V N -0.138 119.848 119.914 0.119 0.000 2.343 351 V HA -0.240 3.879 4.120 -0.003 0.000 0.247 351 V C 3.048 179.286 176.094 0.239 0.000 1.051 351 V CA 1.930 64.344 62.300 0.189 0.000 1.036 351 V CB -1.272 30.619 31.823 0.113 0.000 0.654 351 V HN 0.627 nan 8.190 nan 0.000 0.451 352 A N -0.333 122.561 122.820 0.124 0.000 1.902 352 A HA -0.186 4.133 4.320 -0.003 0.000 0.217 352 A C 2.484 180.194 177.584 0.210 0.000 1.181 352 A CA 2.073 54.185 52.037 0.124 0.000 0.623 352 A CB -0.793 18.257 19.000 0.083 0.000 0.818 352 A HN 0.373 nan 8.150 nan 0.000 0.443 353 V N 0.236 120.260 119.914 0.183 0.000 2.343 353 V HA -0.255 3.864 4.120 -0.003 0.000 0.247 353 V C 2.173 178.339 176.094 0.121 0.000 1.051 353 V CA 2.768 65.166 62.300 0.163 0.000 1.036 353 V CB -0.624 31.277 31.823 0.129 0.000 0.654 353 V HN 0.719 nan 8.190 nan 0.000 0.451 354 E N -0.678 119.608 120.200 0.143 0.000 2.077 354 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 354 E C 2.036 178.678 176.600 0.070 0.000 0.989 354 E CA 1.679 58.128 56.400 0.081 0.000 0.800 354 E CB -0.276 29.464 29.700 0.067 0.000 0.746 354 E HN 0.689 nan 8.360 nan 0.000 0.452 355 F N 0.987 120.952 119.950 0.024 0.000 2.171 355 F HA -0.181 4.345 4.527 -0.003 0.000 0.300 355 F C 2.406 178.234 175.800 0.047 0.000 1.090 355 F CA 1.153 59.167 58.000 0.023 0.000 1.293 355 F CB -0.452 38.540 39.000 -0.014 0.000 1.013 355 F HN 0.005 nan 8.300 nan 0.000 0.486 356 A N -0.318 122.633 122.820 0.219 0.000 1.902 356 A HA -0.211 4.108 4.320 -0.003 0.000 0.217 356 A C 2.305 179.928 177.584 0.064 0.000 1.181 356 A CA 1.801 53.935 52.037 0.161 0.000 0.623 356 A CB -0.684 18.407 19.000 0.152 0.000 0.818 356 A HN 0.325 nan 8.150 nan 0.000 0.443 357 R N -1.145 119.337 120.500 -0.030 0.000 2.057 357 R HA -0.057 4.282 4.340 -0.003 0.000 0.229 357 R C 2.115 178.402 176.300 -0.023 0.000 1.136 357 R CA 1.421 57.478 56.100 -0.071 0.000 0.952 357 R CB -0.410 29.835 30.300 -0.091 0.000 0.848 357 R HN 0.442 nan 8.270 nan 0.000 0.430 358 L N 0.042 121.265 121.223 0.000 0.000 2.012 358 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 358 L C 2.031 178.950 176.870 0.081 0.000 1.073 358 L CA 1.823 56.679 54.840 0.028 0.000 0.748 358 L CB -0.822 41.198 42.059 -0.065 0.000 0.891 358 L HN 0.232 nan 8.230 nan 0.000 0.431 359 Y N 0.131 120.411 120.300 -0.034 0.000 2.224 359 Y HA -0.191 4.357 4.550 -0.003 0.000 0.289 359 Y C 2.315 178.208 175.900 -0.011 0.000 1.146 359 Y CA 1.438 59.533 58.100 -0.008 0.000 1.182 359 Y CB -0.593 37.879 38.460 0.020 0.000 0.983 359 Y HN 0.279 nan 8.280 nan 0.000 0.524 360 A N -1.107 121.704 122.820 -0.014 0.000 1.930 360 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 360 A C 2.356 179.842 177.584 -0.163 0.000 1.175 360 A CA 1.679 53.643 52.037 -0.120 0.000 0.627 360 A CB -1.140 17.832 19.000 -0.046 0.000 0.815 360 A HN 0.300 nan 8.150 nan 0.000 0.443 361 V N -0.047 119.764 119.914 -0.172 0.000 2.379 361 V HA -0.230 3.889 4.120 -0.003 0.000 0.245 361 V C 2.538 178.472 176.094 -0.265 0.000 1.044 361 V CA 2.310 64.434 62.300 -0.293 0.000 1.036 361 V CB -0.603 30.922 31.823 -0.497 0.000 0.664 361 V HN 0.789 nan 8.190 nan 0.000 0.453 362 E N 0.043 120.155 120.200 -0.147 0.000 2.130 362 E HA -0.260 4.088 4.350 -0.003 0.000 0.196 362 E C 1.971 178.545 176.600 -0.043 0.000 0.998 362 E CA 1.550 57.937 56.400 -0.021 0.000 0.806 362 E CB -0.208 29.522 29.700 0.050 0.000 0.738 362 E HN 0.357 nan 8.360 nan 0.000 0.459 363 L N 0.995 122.099 121.223 -0.198 0.000 2.027 363 L HA -0.076 4.263 4.340 -0.003 0.000 0.206 363 L C 2.373 179.229 176.870 -0.024 0.000 1.074 363 L CA 2.119 56.853 54.840 -0.176 0.000 0.745 363 L CB -0.831 41.032 42.059 -0.327 0.000 0.898 363 L HN 0.279 nan 8.230 nan 0.000 0.433 364 E N -1.919 118.255 120.200 -0.044 0.000 2.274 364 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 364 E C 2.096 178.715 176.600 0.031 0.000 0.996 364 E CA 0.719 57.112 56.400 -0.012 0.000 0.840 364 E CB 0.068 29.736 29.700 -0.053 0.000 0.772 364 E HN 0.596 nan 8.360 nan 0.000 0.491 365 H N -0.981 118.044 119.070 -0.075 0.000 2.326 365 H HA -0.167 4.387 4.556 -0.003 0.000 0.301 365 H C 1.787 177.125 175.328 0.017 0.000 1.081 365 H CA 2.062 58.072 56.048 -0.064 0.000 1.334 365 H CB -0.292 29.429 29.762 -0.067 0.000 1.385 365 H HN 0.252 nan 8.280 nan 0.000 0.504 366 Y N 1.160 121.504 120.300 0.075 0.000 2.181 366 Y HA -0.207 4.342 4.550 -0.002 0.000 0.288 366 Y C 2.634 178.508 175.900 -0.043 0.000 1.146 366 Y CA 2.067 60.172 58.100 0.009 0.000 1.164 366 Y CB -0.131 38.346 38.460 0.029 0.000 0.982 366 Y HN 0.420 nan 8.280 nan 0.000 0.515 367 E N 0.133 120.425 120.200 0.152 0.000 2.077 367 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 367 E C 2.018 178.578 176.600 -0.067 0.000 0.989 367 E CA 1.435 57.874 56.400 0.065 0.000 0.800 367 E CB -0.050 29.698 29.700 0.080 0.000 0.746 367 E HN 0.485 nan 8.360 nan 0.000 0.452 368 K N 0.101 120.442 120.400 -0.099 0.000 2.097 368 K HA -0.089 4.229 4.320 -0.003 0.000 0.205 368 K C 2.263 178.739 176.600 -0.207 0.000 1.050 368 K CA 0.962 57.166 56.287 -0.139 0.000 0.938 368 K CB -0.035 32.378 32.500 -0.144 0.000 0.718 368 K HN 0.206 nan 8.250 nan 0.000 0.442 369 L N 0.839 121.881 121.223 -0.302 0.000 2.109 369 L HA -0.130 4.208 4.340 -0.003 0.000 0.207 369 L C 1.782 178.469 176.870 -0.304 0.000 1.086 369 L CA 1.004 55.650 54.840 -0.324 0.000 0.760 369 L CB -0.071 41.752 42.059 -0.393 0.000 0.910 369 L HN 0.121 nan 8.230 nan 0.000 0.437 370 E N -0.525 119.443 120.200 -0.388 0.000 2.498 370 E HA 0.125 4.473 4.350 -0.003 0.000 0.203 370 E C 1.524 178.014 176.600 -0.183 0.000 1.013 370 E CA 0.720 56.910 56.400 -0.350 0.000 0.927 370 E CB 0.816 30.136 29.700 -0.633 0.000 1.012 370 E HN 0.407 nan 8.360 nan 0.000 0.482 371 G N 1.347 110.064 108.800 -0.138 0.000 2.189 371 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.267 371 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.267 371 G C 0.235 175.126 174.900 -0.015 0.000 0.975 371 G CA 0.733 45.794 45.100 -0.065 0.000 0.644 371 G HN 0.302 nan 8.290 nan 0.000 0.537 372 V N 1.572 121.492 119.914 0.010 0.000 2.851 372 V HA 0.739 4.858 4.120 -0.003 0.000 0.307 372 V C -2.242 173.965 176.094 0.188 0.000 1.129 372 V CA -1.545 60.808 62.300 0.089 0.000 0.932 372 V CB 2.662 34.538 31.823 0.088 0.000 1.024 372 V HN 0.102 nan 8.190 nan 0.000 0.426 373 P HA 0.176 nan 4.420 nan 0.000 0.272 373 P C -0.587 176.828 177.300 0.192 0.000 1.223 373 P CA -0.346 62.872 63.100 0.197 0.000 0.784 373 P CB 0.745 32.535 31.700 0.150 0.000 0.923 374 L N 2.261 123.524 121.223 0.067 0.000 2.483 374 L HA 0.110 4.449 4.340 -0.003 0.000 0.275 374 L C 1.447 178.325 176.870 0.014 0.000 1.220 374 L CA 0.634 55.404 54.840 -0.117 0.000 0.833 374 L CB -0.468 41.404 42.059 -0.312 0.000 1.102 374 L HN 0.565 nan 8.230 nan 0.000 0.490 375 T N -0.366 114.198 114.554 0.017 0.000 2.813 375 T HA 0.057 4.406 4.350 -0.003 0.000 0.297 375 T C 1.235 175.973 174.700 0.064 0.000 1.036 375 T CA -0.210 61.960 62.100 0.115 0.000 1.044 375 T CB 0.196 69.118 68.868 0.089 0.000 0.993 375 T HN 0.386 nan 8.240 nan 0.000 0.535 376 F N 1.832 121.791 119.950 0.015 0.000 2.065 376 F HA -0.049 4.476 4.527 -0.003 0.000 0.298 376 F C 2.675 178.447 175.800 -0.046 0.000 1.112 376 F CA 1.990 59.984 58.000 -0.011 0.000 1.212 376 F CB -1.133 37.854 39.000 -0.023 0.000 0.975 376 F HN 0.770 nan 8.300 nan 0.000 0.476 377 A N -0.005 122.770 122.820 -0.075 0.000 1.986 377 A HA -0.130 4.189 4.320 -0.003 0.000 0.220 377 A C 2.485 179.900 177.584 -0.280 0.000 1.171 377 A CA 1.826 53.738 52.037 -0.208 0.000 0.640 377 A CB -1.796 17.156 19.000 -0.080 0.000 0.811 377 A HN 0.532 nan 8.150 nan 0.000 0.451 378 G N -0.495 108.182 108.800 -0.206 0.000 2.403 378 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.216 378 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.216 378 G C 1.645 176.401 174.900 -0.240 0.000 1.154 378 G CA 0.923 45.895 45.100 -0.214 0.000 0.784 378 G HN 0.589 nan 8.290 nan 0.000 0.538 379 K N 0.002 120.241 120.400 -0.268 0.000 2.097 379 K HA 0.050 4.368 4.320 -0.003 0.000 0.206 379 K C 2.376 178.879 176.600 -0.162 0.000 1.049 379 K CA 0.841 57.007 56.287 -0.201 0.000 0.933 379 K CB -0.219 32.140 32.500 -0.234 0.000 0.717 379 K HN 0.323 nan 8.250 nan 0.000 0.442 380 I N 1.529 121.868 120.570 -0.386 0.000 2.226 380 I HA -0.275 3.894 4.170 -0.003 0.000 0.245 380 I C 2.256 178.227 176.117 -0.244 0.000 1.100 380 I CA 0.865 61.975 61.300 -0.318 0.000 1.374 380 I CB -0.342 37.298 38.000 -0.600 0.000 1.057 380 I HN 0.197 nan 8.210 nan 0.000 0.413 381 N N 1.012 119.522 118.700 -0.317 0.000 2.120 381 N HA -0.204 4.535 4.740 -0.003 0.000 0.188 381 N C 1.960 177.426 175.510 -0.073 0.000 1.024 381 N CA 1.348 54.270 53.050 -0.212 0.000 0.852 381 N CB -0.164 38.214 38.487 -0.182 0.000 1.003 381 N HN 0.151 nan 8.380 nan 0.000 0.424 382 R N 0.279 120.752 120.500 -0.045 0.000 2.081 382 R HA -0.021 4.317 4.340 -0.003 0.000 0.235 382 R C 2.064 178.387 176.300 0.039 0.000 1.131 382 R CA 0.776 56.894 56.100 0.029 0.000 0.960 382 R CB -0.728 29.614 30.300 0.069 0.000 0.856 382 R HN 0.171 nan 8.270 nan 0.000 0.436 383 L N 0.053 121.261 121.223 -0.024 0.000 2.046 383 L HA 0.013 4.351 4.340 -0.003 0.000 0.208 383 L C 2.049 178.710 176.870 -0.347 0.000 1.077 383 L CA 2.133 56.771 54.840 -0.335 0.000 0.747 383 L CB -0.914 40.698 42.059 -0.745 0.000 0.896 383 L HN 0.268 nan 8.230 nan 0.000 0.432 384 A N -0.419 122.328 122.820 -0.122 0.000 1.902 384 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 384 A C 2.273 179.903 177.584 0.077 0.000 1.181 384 A CA 2.060 54.171 52.037 0.124 0.000 0.623 384 A CB -0.830 18.387 19.000 0.360 0.000 0.818 384 A HN 0.481 nan 8.150 nan 0.000 0.443 385 I N -0.789 119.812 120.570 0.051 0.000 2.226 385 I HA -0.314 3.855 4.170 -0.003 0.000 0.245 385 I C 2.708 178.857 176.117 0.054 0.000 1.100 385 I CA 1.573 62.907 61.300 0.057 0.000 1.374 385 I CB -0.294 37.732 38.000 0.045 0.000 1.057 385 I HN 0.345 nan 8.210 nan 0.000 0.413 386 M N -0.315 119.313 119.600 0.047 0.000 2.117 386 M HA -0.176 4.303 4.480 -0.003 0.000 0.262 386 M C 2.343 178.751 176.300 0.180 0.000 1.065 386 M CA 1.485 56.851 55.300 0.111 0.000 1.114 386 M CB -0.376 32.307 32.600 0.140 0.000 1.361 386 M HN 0.085 nan 8.290 nan 0.000 0.408 387 V N 0.036 119.992 119.914 0.069 0.000 2.407 387 V HA -0.264 3.855 4.120 -0.003 0.000 0.248 387 V C 2.329 178.455 176.094 0.054 0.000 1.055 387 V CA 1.914 64.222 62.300 0.013 0.000 1.049 387 V CB -0.868 30.914 31.823 -0.068 0.000 0.662 387 V HN 0.460 nan 8.190 nan 0.000 0.455 388 R N 0.481 121.024 120.500 0.071 0.000 2.081 388 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 388 R C 2.369 178.706 176.300 0.061 0.000 1.131 388 R CA 1.678 57.820 56.100 0.069 0.000 0.960 388 R CB -0.742 29.605 30.300 0.078 0.000 0.856 388 R HN 0.527 nan 8.270 nan 0.000 0.436 389 G N 0.053 108.894 108.800 0.069 0.000 2.422 389 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.218 389 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.218 389 G C 1.225 176.169 174.900 0.073 0.000 1.146 389 G CA 0.933 46.069 45.100 0.059 0.000 0.769 389 G HN 0.417 nan 8.290 nan 0.000 0.547 390 N N -0.172 118.595 118.700 0.112 0.000 2.461 390 N HA 0.036 4.775 4.740 -0.003 0.000 0.188 390 N C 1.858 177.398 175.510 0.050 0.000 1.134 390 N CA -0.007 53.111 53.050 0.114 0.000 0.878 390 N CB -0.089 38.518 38.487 0.200 0.000 0.972 390 N HN 0.179 nan 8.380 nan 0.000 0.456 391 L N 0.564 121.809 121.223 0.037 0.000 2.012 391 L HA -0.001 4.338 4.340 -0.003 0.000 0.210 391 L C 2.065 178.943 176.870 0.014 0.000 1.073 391 L CA 1.995 56.847 54.840 0.020 0.000 0.748 391 L CB -1.356 40.716 42.059 0.023 0.000 0.891 391 L HN 0.197 nan 8.230 nan 0.000 0.431 392 A N -0.140 122.691 122.820 0.017 0.000 1.884 392 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 392 A C 2.482 180.071 177.584 0.009 0.000 1.197 392 A CA 2.663 54.707 52.037 0.011 0.000 0.637 392 A CB -1.451 17.556 19.000 0.012 0.000 0.827 392 A HN 0.644 nan 8.150 nan 0.000 0.450 393 A N -0.580 122.250 122.820 0.017 0.000 1.978 393 A HA 0.158 4.476 4.320 -0.003 0.000 0.220 393 A C 2.425 180.012 177.584 0.004 0.000 1.170 393 A CA 2.089 54.136 52.037 0.016 0.000 0.636 393 A CB -0.889 18.131 19.000 0.034 0.000 0.810 393 A HN 1.183 nan 8.150 nan 0.000 0.448 394 A N -1.110 121.710 122.820 -0.001 0.000 2.015 394 A HA -0.020 4.298 4.320 -0.003 0.000 0.219 394 A C 2.057 179.632 177.584 -0.015 0.000 1.163 394 A CA 1.577 53.604 52.037 -0.016 0.000 0.646 394 A CB -0.394 18.592 19.000 -0.023 0.000 0.806 394 A HN 0.428 nan 8.150 nan 0.000 0.448 395 M N -0.460 119.135 119.600 -0.009 0.000 2.319 395 M HA -0.075 4.404 4.480 -0.003 0.000 0.265 395 M C 1.486 177.779 176.300 -0.013 0.000 1.068 395 M CA 1.128 56.423 55.300 -0.009 0.000 1.118 395 M CB -1.038 31.559 32.600 -0.005 0.000 1.395 395 M HN 0.520 nan 8.290 nan 0.000 0.435 396 Q N -0.591 119.202 119.800 -0.012 0.000 2.280 396 Q HA 0.260 4.599 4.340 -0.003 0.000 0.202 396 Q C 1.096 177.081 176.000 -0.024 0.000 0.903 396 Q CA 0.395 56.189 55.803 -0.015 0.000 0.948 396 Q CB 0.391 29.124 28.738 -0.008 0.000 1.058 396 Q HN 0.700 nan 8.270 nan 0.000 0.493 397 G N 0.839 109.621 108.800 -0.031 0.000 2.213 397 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.226 397 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.226 397 G C 0.349 175.221 174.900 -0.046 0.000 0.992 397 G CA -0.403 44.667 45.100 -0.050 0.000 0.632 397 G HN 0.328 nan 8.290 nan 0.000 0.511 398 L N 1.590 122.799 121.223 -0.023 0.000 2.873 398 L HA 0.461 4.799 4.340 -0.003 0.000 0.236 398 L C 0.881 177.737 176.870 -0.023 0.000 1.375 398 L CA -0.534 54.301 54.840 -0.009 0.000 1.239 398 L CB 0.040 42.109 42.059 0.018 0.000 1.603 398 L HN 0.337 nan 8.230 nan 0.000 0.430 399 L N 1.532 122.730 121.223 -0.042 0.000 2.380 399 L HA 0.503 4.842 4.340 -0.003 0.000 0.273 399 L C 0.267 177.076 176.870 -0.101 0.000 1.138 399 L CA 0.301 55.103 54.840 -0.064 0.000 0.832 399 L CB 0.956 42.988 42.059 -0.045 0.000 1.124 399 L HN 0.244 nan 8.230 nan 0.000 0.454 400 A N 6.020 128.726 122.820 -0.191 0.000 2.466 400 A HA 0.585 4.904 4.320 -0.003 0.000 0.291 400 A C -1.317 176.118 177.584 -0.248 0.000 1.234 400 A CA -0.429 51.432 52.037 -0.293 0.000 0.752 400 A CB 0.577 19.164 19.000 -0.687 0.000 1.153 400 A HN 0.602 nan 8.150 nan 0.000 0.458 401 L N 5.572 126.719 121.223 -0.127 0.000 2.283 401 L HA 0.471 4.810 4.340 -0.003 0.000 0.281 401 L C -2.137 174.712 176.870 -0.035 0.000 1.033 401 L CA -1.558 53.245 54.840 -0.062 0.000 0.848 401 L CB 1.422 43.475 42.059 -0.010 0.000 1.226 401 L HN 0.459 nan 8.230 nan 0.000 0.429 402 P HA 0.275 nan 4.420 nan 0.000 0.281 402 P C -1.351 176.048 177.300 0.164 0.000 1.249 402 P CA -0.686 62.408 63.100 -0.009 0.000 0.810 402 P CB 2.162 33.751 31.700 -0.186 0.000 1.008 403 L N 2.933 124.241 121.223 0.143 0.000 2.362 403 L HA 0.551 4.889 4.340 -0.003 0.000 0.275 403 L C -1.238 175.749 176.870 0.195 0.000 0.998 403 L CA -0.909 54.044 54.840 0.187 0.000 0.820 403 L CB 1.481 43.615 42.059 0.125 0.000 1.270 403 L HN 0.213 nan 8.230 nan 0.000 0.415 404 L N 4.979 126.358 121.223 0.260 0.000 2.333 404 L HA 0.932 5.271 4.340 -0.003 0.000 0.280 404 L C -0.778 176.249 176.870 0.263 0.000 1.004 404 L CA -0.111 54.886 54.840 0.260 0.000 0.820 404 L CB 1.589 43.843 42.059 0.325 0.000 1.247 404 L HN 0.754 nan 8.230 nan 0.000 0.416 405 A N 3.335 126.304 122.820 0.248 0.000 2.331 405 A HA 0.954 5.273 4.320 -0.003 0.000 0.320 405 A C -0.269 177.478 177.584 0.272 0.000 1.138 405 A CA 0.129 52.300 52.037 0.224 0.000 0.790 405 A CB 1.256 20.357 19.000 0.168 0.000 1.206 405 A HN 0.989 nan 8.150 nan 0.000 0.470 406 G N -0.361 108.573 108.800 0.224 0.000 2.692 406 G HA2 0.523 4.481 3.960 -0.003 0.000 0.291 406 G HA3 0.523 4.481 3.960 -0.003 0.000 0.291 406 G C -1.999 172.891 174.900 -0.017 0.000 1.423 406 G CA -0.431 44.801 45.100 0.221 0.000 0.843 406 G HN 0.910 nan 8.290 nan 0.000 0.486 407 Y N 0.959 121.222 120.300 -0.061 0.000 2.341 407 Y HA 0.564 5.113 4.550 -0.002 0.000 0.338 407 Y C -0.933 174.800 175.900 -0.278 0.000 0.965 407 Y CA -0.862 57.147 58.100 -0.152 0.000 1.108 407 Y CB 2.208 40.688 38.460 0.033 0.000 1.180 407 Y HN 0.450 nan 8.280 nan 0.000 0.458 408 D N 6.588 126.525 120.400 -0.772 0.000 2.359 408 D HA 0.130 4.768 4.640 -0.003 0.000 0.230 408 D C 1.181 177.133 176.300 -0.581 0.000 1.118 408 D CA -0.231 53.424 54.000 -0.575 0.000 0.844 408 D CB 0.602 41.091 40.800 -0.517 0.000 1.059 408 D HN 0.689 nan 8.370 nan 0.000 0.493 409 I N 1.269 121.565 120.570 -0.457 0.000 2.286 409 I HA -0.183 3.985 4.170 -0.003 0.000 0.248 409 I C 1.095 177.065 176.117 -0.245 0.000 1.115 409 I CA 1.015 62.106 61.300 -0.348 0.000 1.392 409 I CB -0.543 37.139 38.000 -0.531 0.000 1.065 409 I HN 0.365 nan 8.210 nan 0.000 0.418 410 H N 1.897 120.904 119.070 -0.106 0.000 2.546 410 H HA 0.355 4.909 4.556 -0.003 0.000 0.277 410 H C 1.384 176.662 175.328 -0.083 0.000 1.004 410 H CA 0.003 56.010 56.048 -0.068 0.000 1.231 410 H CB -0.109 29.631 29.762 -0.036 0.000 1.382 410 H HN 0.480 nan 8.280 nan 0.000 0.580 411 A N 1.057 123.836 122.820 -0.068 0.000 2.498 411 A HA 0.056 4.374 4.320 -0.003 0.000 0.239 411 A C 1.719 179.262 177.584 -0.068 0.000 1.068 411 A CA 0.292 52.269 52.037 -0.100 0.000 0.766 411 A CB 0.206 19.072 19.000 -0.223 0.000 1.003 411 A HN 0.513 nan 8.150 nan 0.000 0.497 412 S N 1.159 116.833 115.700 -0.044 0.000 2.382 412 S HA -0.098 4.370 4.470 -0.003 0.000 0.228 412 S C 0.388 174.968 174.600 -0.032 0.000 1.027 412 S CA 1.371 59.556 58.200 -0.025 0.000 0.991 412 S CB -0.273 62.917 63.200 -0.016 0.000 0.823 412 S HN 0.691 nan 8.310 nan 0.000 0.469 413 D N 2.963 123.329 120.400 -0.056 0.000 2.317 413 D HA 0.366 5.004 4.640 -0.003 0.000 0.234 413 D C -1.415 174.843 176.300 -0.071 0.000 1.112 413 D CA -2.360 51.610 54.000 -0.050 0.000 0.840 413 D CB 1.803 42.573 40.800 -0.050 0.000 1.078 413 D HN 0.119 nan 8.370 nan 0.000 0.486 414 P HA -0.161 nan 4.420 nan 0.000 0.216 414 P C 1.056 178.388 177.300 0.053 0.000 1.153 414 P CA 1.088 64.219 63.100 0.051 0.000 0.848 414 P CB 0.571 32.325 31.700 0.089 0.000 0.787 415 Q N 0.546 120.362 119.800 0.027 0.000 2.124 415 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 415 Q C 2.067 178.049 176.000 -0.030 0.000 0.977 415 Q CA 1.963 57.781 55.803 0.024 0.000 0.850 415 Q CB -0.932 27.822 28.738 0.028 0.000 0.901 415 Q HN 0.419 nan 8.270 nan 0.000 0.429 416 S N -0.577 115.082 115.700 -0.069 0.000 2.597 416 S HA 0.390 4.858 4.470 -0.003 0.000 0.224 416 S C 1.706 176.185 174.600 -0.203 0.000 0.955 416 S CA 0.269 58.408 58.200 -0.102 0.000 0.933 416 S CB 0.367 63.525 63.200 -0.071 0.000 0.788 416 S HN 0.303 nan 8.310 nan 0.000 0.488 417 A N 2.020 124.650 122.820 -0.316 0.000 1.933 417 A HA 0.326 4.644 4.320 -0.003 0.000 0.218 417 A C 1.569 178.782 177.584 -0.618 0.000 1.175 417 A CA 0.865 52.517 52.037 -0.641 0.000 0.628 417 A CB -1.386 16.822 19.000 -1.321 0.000 0.814 417 A HN 0.676 nan 8.150 nan 0.000 0.444 418 G N -0.057 108.518 108.800 -0.376 0.000 2.414 418 G HA2 0.415 4.374 3.960 -0.003 0.000 0.236 418 G HA3 0.415 4.374 3.960 -0.003 0.000 0.236 418 G C -0.060 174.694 174.900 -0.244 0.000 1.293 418 G CA -0.375 44.581 45.100 -0.241 0.000 0.869 418 G HN 0.369 nan 8.290 nan 0.000 0.556 419 R N 1.188 121.546 120.500 -0.236 0.000 2.686 419 R HA 0.467 4.805 4.340 -0.003 0.000 0.283 419 R C -0.999 175.305 176.300 0.006 0.000 0.978 419 R CA -0.748 55.237 56.100 -0.192 0.000 0.897 419 R CB 2.362 32.341 30.300 -0.535 0.000 1.192 419 R HN 0.460 nan 8.270 nan 0.000 0.457 420 I N 2.262 122.866 120.570 0.056 0.000 2.478 420 I HA 0.377 4.545 4.170 -0.003 0.000 0.287 420 I C -0.671 175.508 176.117 0.103 0.000 1.042 420 I CA -1.005 60.352 61.300 0.094 0.000 1.067 420 I CB 2.351 40.380 38.000 0.048 0.000 1.233 420 I HN 0.108 nan 8.210 nan 0.000 0.431 421 V N 4.698 124.693 119.914 0.134 0.000 2.531 421 V HA 0.485 4.604 4.120 -0.003 0.000 0.301 421 V C -0.059 176.011 176.094 -0.040 0.000 1.034 421 V CA -0.549 61.777 62.300 0.043 0.000 0.865 421 V CB 2.009 33.879 31.823 0.079 0.000 0.995 421 V HN 0.844 nan 8.190 nan 0.000 0.424 422 S N 3.642 119.239 115.700 -0.171 0.000 2.638 422 S HA 0.882 5.350 4.470 -0.003 0.000 0.298 422 S C -1.063 173.293 174.600 -0.407 0.000 1.111 422 S CA -0.624 57.506 58.200 -0.117 0.000 1.027 422 S CB 1.706 64.874 63.200 -0.053 0.000 1.064 422 S HN 0.344 nan 8.310 nan 0.000 0.525 423 F N 0.999 120.976 119.950 0.045 0.000 2.540 423 F HA 0.422 4.948 4.527 -0.002 0.000 0.317 423 F C 0.125 175.930 175.800 0.009 0.000 1.104 423 F CA -0.797 57.232 58.000 0.049 0.000 0.913 423 F CB 1.751 40.768 39.000 0.029 0.000 1.170 423 F HN 0.750 nan 8.300 nan 0.000 0.450 424 D N 1.303 121.781 120.400 0.130 0.000 2.423 424 D HA 0.420 5.059 4.640 -0.003 0.000 0.255 424 D C 0.909 177.261 176.300 0.085 0.000 1.174 424 D CA -0.560 53.481 54.000 0.068 0.000 1.008 424 D CB 0.926 41.734 40.800 0.013 0.000 1.101 424 D HN 0.529 nan 8.370 nan 0.000 0.516 425 A N -0.030 122.814 122.820 0.041 0.000 2.125 425 A HA 0.125 4.444 4.320 -0.003 0.000 0.219 425 A C 1.901 179.507 177.584 0.037 0.000 1.156 425 A CA 1.548 53.601 52.037 0.026 0.000 0.671 425 A CB -1.013 17.990 19.000 0.005 0.000 0.794 425 A HN 0.678 nan 8.150 nan 0.000 0.459 426 A N -2.187 120.663 122.820 0.049 0.000 2.275 426 A HA 0.453 4.772 4.320 -0.003 0.000 0.212 426 A C 1.685 179.325 177.584 0.093 0.000 1.201 426 A CA 1.049 53.118 52.037 0.053 0.000 0.843 426 A CB -0.621 18.399 19.000 0.033 0.000 0.873 426 A HN 1.738 nan 8.150 nan 0.000 0.492 427 G N -1.474 107.413 108.800 0.146 0.000 2.194 427 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.236 427 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.236 427 G C 0.800 175.900 174.900 0.334 0.000 0.987 427 G CA 0.112 45.361 45.100 0.250 0.000 0.635 427 G HN 1.467 nan 8.290 nan 0.000 0.520 428 G N 0.833 109.733 108.800 0.167 0.000 2.353 428 G HA2 0.418 4.376 3.960 -0.003 0.000 0.239 428 G HA3 0.418 4.376 3.960 -0.003 0.000 0.239 428 G C 0.535 175.448 174.900 0.021 0.000 1.295 428 G CA 0.524 45.642 45.100 0.030 0.000 0.884 428 G HN 1.052 nan 8.290 nan 0.000 0.537 429 W N 2.046 123.253 121.300 -0.154 0.000 2.736 429 W HA 0.636 5.295 4.660 -0.001 0.000 0.335 429 W C -1.092 175.236 176.519 -0.319 0.000 1.059 429 W CA -1.747 55.316 57.345 -0.471 0.000 1.226 429 W CB 1.265 30.396 29.460 -0.548 0.000 1.416 429 W HN 0.432 nan 8.180 nan 0.000 0.505 430 N N 1.895 120.465 118.700 -0.217 0.000 2.295 430 N HA 0.455 5.194 4.740 -0.003 0.000 0.293 430 N C -1.843 173.658 175.510 -0.016 0.000 1.040 430 N CA -0.565 52.376 53.050 -0.183 0.000 0.840 430 N CB 1.888 40.255 38.487 -0.200 0.000 1.468 430 N HN 0.433 nan 8.380 nan 0.000 0.478 431 I N 2.152 122.766 120.570 0.073 0.000 2.395 431 I HA 0.172 4.340 4.170 -0.003 0.000 0.289 431 I C 0.182 176.299 176.117 -0.000 0.000 1.023 431 I CA -0.268 61.090 61.300 0.097 0.000 1.350 431 I CB 0.856 38.948 38.000 0.154 0.000 1.409 431 I HN 0.347 nan 8.210 nan 0.000 0.507 432 E N 6.937 127.124 120.200 -0.022 0.000 2.167 432 E HA 0.148 4.496 4.350 -0.003 0.000 0.284 432 E C 0.126 176.678 176.600 -0.080 0.000 1.016 432 E CA -0.226 56.127 56.400 -0.079 0.000 0.817 432 E CB 1.240 30.874 29.700 -0.111 0.000 1.080 432 E HN 0.475 nan 8.360 nan 0.000 0.397 433 E N 1.686 121.832 120.200 -0.091 0.000 2.447 433 E HA -0.033 4.316 4.350 -0.003 0.000 0.195 433 E C 0.804 177.342 176.600 -0.102 0.000 1.028 433 E CA 0.129 56.485 56.400 -0.074 0.000 0.876 433 E CB 0.469 30.137 29.700 -0.053 0.000 0.885 433 E HN 0.473 nan 8.360 nan 0.000 0.500 434 E N 0.196 120.283 120.200 -0.189 0.000 2.418 434 E HA -0.058 4.291 4.350 -0.003 0.000 0.197 434 E C 1.049 177.434 176.600 -0.358 0.000 1.026 434 E CA 0.709 56.942 56.400 -0.278 0.000 0.862 434 E CB 0.279 29.726 29.700 -0.423 0.000 0.799 434 E HN 0.405 nan 8.360 nan 0.000 0.518 435 G N 0.627 109.257 108.800 -0.283 0.000 2.213 435 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.236 435 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.236 435 G C -0.026 174.720 174.900 -0.256 0.000 0.991 435 G CA 0.514 45.482 45.100 -0.220 0.000 0.629 435 G HN 0.316 nan 8.290 nan 0.000 0.517 436 Y N -1.861 118.259 120.300 -0.300 0.000 2.609 436 Y HA 0.863 5.412 4.550 -0.002 0.000 0.336 436 Y C -0.723 175.108 175.900 -0.115 0.000 1.129 436 Y CA -1.237 56.739 58.100 -0.207 0.000 1.040 436 Y CB 1.083 39.368 38.460 -0.292 0.000 1.310 436 Y HN 0.438 nan 8.280 nan 0.000 0.460 437 Q N 1.615 121.489 119.800 0.122 0.000 2.575 437 Q HA 0.892 5.231 4.340 -0.003 0.000 0.290 437 Q C -2.061 174.004 176.000 0.108 0.000 0.963 437 Q CA -0.172 55.671 55.803 0.067 0.000 0.783 437 Q CB 2.548 31.285 28.738 -0.003 0.000 1.467 437 Q HN 1.398 nan 8.270 nan 0.000 0.402 438 A N 0.565 123.432 122.820 0.078 0.000 2.606 438 A HA 0.886 5.204 4.320 -0.003 0.000 0.293 438 A C -1.387 176.224 177.584 0.045 0.000 1.082 438 A CA 0.003 52.081 52.037 0.069 0.000 0.685 438 A CB 1.306 20.350 19.000 0.073 0.000 1.284 438 A HN 1.359 nan 8.150 nan 0.000 0.408 439 V N -1.859 118.082 119.914 0.045 0.000 3.114 439 V HA 1.031 5.149 4.120 -0.003 0.000 0.308 439 V C 0.166 176.278 176.094 0.031 0.000 1.168 439 V CA 0.016 62.336 62.300 0.033 0.000 1.015 439 V CB 0.958 32.807 31.823 0.043 0.000 1.050 439 V HN 2.936 nan 8.190 nan 0.000 0.433 440 G N 1.851 110.665 108.800 0.023 0.000 2.408 440 G HA2 0.181 4.139 3.960 -0.003 0.000 0.682 440 G HA3 0.181 4.139 3.960 -0.003 0.000 0.682 440 G C 0.479 175.392 174.900 0.021 0.000 1.303 440 G CA 0.328 45.443 45.100 0.025 0.000 0.966 440 G HN 2.281 nan 8.290 nan 0.000 0.560 441 S N -1.285 114.432 115.700 0.028 0.000 2.442 441 S HA 0.192 4.661 4.470 -0.003 0.000 0.236 441 S C 1.912 176.550 174.600 0.063 0.000 1.007 441 S CA 1.909 60.130 58.200 0.035 0.000 0.965 441 S CB 0.124 63.340 63.200 0.027 0.000 0.773 441 S HN 2.145 nan 8.310 nan 0.000 0.504 442 G N 1.031 109.883 108.800 0.087 0.000 3.651 442 G HA2 0.288 4.246 3.960 -0.003 0.000 0.279 442 G HA3 0.288 4.246 3.960 -0.003 0.000 0.279 442 G C 1.084 176.042 174.900 0.096 0.000 1.024 442 G CA 0.289 45.508 45.100 0.199 0.000 0.813 442 G HN 0.581 nan 8.290 nan 0.000 0.518 443 S N 0.277 115.981 115.700 0.007 0.000 2.400 443 S HA -0.103 4.365 4.470 -0.003 0.000 0.232 443 S C 2.162 176.722 174.600 -0.067 0.000 1.025 443 S CA 0.793 58.989 58.200 -0.007 0.000 0.993 443 S CB -0.181 63.014 63.200 -0.009 0.000 0.808 443 S HN 0.110 nan 8.310 nan 0.000 0.478 444 L N 0.418 121.506 121.223 -0.225 0.000 2.056 444 L HA 0.179 4.517 4.340 -0.003 0.000 0.207 444 L C 2.271 178.987 176.870 -0.256 0.000 1.078 444 L CA 1.476 56.133 54.840 -0.304 0.000 0.749 444 L CB -1.139 40.619 42.059 -0.501 0.000 0.901 444 L HN 0.256 nan 8.230 nan 0.000 0.433 445 F N -0.472 119.484 119.950 0.010 0.000 2.102 445 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 445 F C 2.509 178.314 175.800 0.009 0.000 1.105 445 F CA 1.057 59.061 58.000 0.006 0.000 1.239 445 F CB -1.536 37.461 39.000 -0.005 0.000 0.991 445 F HN 0.080 nan 8.300 nan 0.000 0.474 446 A N -0.126 122.803 122.820 0.181 0.000 1.883 446 A HA -0.231 4.088 4.320 -0.003 0.000 0.217 446 A C 2.277 179.893 177.584 0.053 0.000 1.186 446 A CA 1.896 53.997 52.037 0.107 0.000 0.624 446 A CB -0.765 18.291 19.000 0.094 0.000 0.822 446 A HN 0.339 nan 8.150 nan 0.000 0.444 447 K N -0.440 119.994 120.400 0.056 0.000 2.097 447 K HA -0.062 4.257 4.320 -0.003 0.000 0.205 447 K C 2.307 178.930 176.600 0.038 0.000 1.050 447 K CA 1.361 57.697 56.287 0.083 0.000 0.938 447 K CB -0.126 32.447 32.500 0.122 0.000 0.718 447 K HN 0.440 nan 8.250 nan 0.000 0.442 448 S N -0.026 115.700 115.700 0.043 0.000 2.406 448 S HA -0.105 4.364 4.470 -0.003 0.000 0.228 448 S C 1.880 176.494 174.600 0.024 0.000 1.020 448 S CA 1.155 59.382 58.200 0.045 0.000 0.965 448 S CB -0.058 63.183 63.200 0.069 0.000 0.798 448 S HN 0.318 nan 8.310 nan 0.000 0.488 449 S N 1.371 117.085 115.700 0.025 0.000 2.357 449 S HA 0.028 4.496 4.470 -0.003 0.000 0.221 449 S C 1.902 176.459 174.600 -0.071 0.000 1.031 449 S CA 0.939 59.145 58.200 0.011 0.000 0.982 449 S CB -0.296 62.932 63.200 0.047 0.000 0.853 449 S HN 0.442 nan 8.310 nan 0.000 0.458 450 M N 1.098 120.584 119.600 -0.190 0.000 2.213 450 M HA -0.071 4.408 4.480 -0.003 0.000 0.263 450 M C 2.273 178.279 176.300 -0.491 0.000 1.062 450 M CA 1.369 56.423 55.300 -0.411 0.000 1.105 450 M CB -0.336 31.796 32.600 -0.781 0.000 1.385 450 M HN 0.320 nan 8.290 nan 0.000 0.417 451 K N 0.571 120.757 120.400 -0.356 0.000 2.103 451 K HA -0.188 4.130 4.320 -0.003 0.000 0.207 451 K C 1.853 178.456 176.600 0.004 0.000 1.048 451 K CA 1.250 57.486 56.287 -0.084 0.000 0.930 451 K CB 0.187 32.727 32.500 0.066 0.000 0.716 451 K HN 0.122 nan 8.250 nan 0.000 0.444 452 K N 0.418 120.813 120.400 -0.009 0.000 2.098 452 K HA 0.017 4.335 4.320 -0.003 0.000 0.203 452 K C 2.017 178.634 176.600 0.028 0.000 1.051 452 K CA 0.813 57.114 56.287 0.023 0.000 0.957 452 K CB -0.015 32.498 32.500 0.021 0.000 0.738 452 K HN 0.234 nan 8.250 nan 0.000 0.447 453 L N 0.008 121.238 121.223 0.012 0.000 2.554 453 L HA -0.029 4.309 4.340 -0.003 0.000 0.226 453 L C 2.119 179.030 176.870 0.067 0.000 1.137 453 L CA 0.205 55.059 54.840 0.024 0.000 0.863 453 L CB -0.360 41.706 42.059 0.011 0.000 0.985 453 L HN 0.030 nan 8.230 nan 0.000 0.451 454 Y N 1.609 121.867 120.300 -0.070 0.000 2.224 454 Y HA -0.307 4.242 4.550 -0.003 0.000 0.289 454 Y C 2.902 178.818 175.900 0.026 0.000 1.146 454 Y CA 1.301 59.388 58.100 -0.022 0.000 1.182 454 Y CB -0.333 38.134 38.460 0.013 0.000 0.983 454 Y HN 0.295 nan 8.280 nan 0.000 0.524 455 S N -0.523 115.168 115.700 -0.015 0.000 2.440 455 S HA -0.271 4.198 4.470 -0.003 0.000 0.238 455 S C 1.556 176.087 174.600 -0.115 0.000 1.010 455 S CA 1.501 59.648 58.200 -0.087 0.000 0.972 455 S CB -0.625 62.572 63.200 -0.006 0.000 0.774 455 S HN 0.683 nan 8.310 nan 0.000 0.501 456 Q N 0.631 120.380 119.800 -0.086 0.000 2.444 456 Q HA 0.210 4.548 4.340 -0.003 0.000 0.206 456 Q C -0.469 175.471 176.000 -0.099 0.000 0.948 456 Q CA 0.083 55.843 55.803 -0.072 0.000 0.946 456 Q CB 0.098 28.813 28.738 -0.039 0.000 1.027 456 Q HN 0.416 nan 8.270 nan 0.000 0.513 457 V N 1.548 121.353 119.914 -0.182 0.000 2.385 457 V HA 0.084 4.203 4.120 -0.003 0.000 0.269 457 V C 0.921 176.932 176.094 -0.138 0.000 1.043 457 V CA 0.360 62.565 62.300 -0.159 0.000 0.906 457 V CB 1.123 32.825 31.823 -0.201 0.000 0.995 457 V HN 0.321 nan 8.190 nan 0.000 0.467 458 T N -0.212 114.298 114.554 -0.073 0.000 3.016 458 T HA 0.318 4.666 4.350 -0.003 0.000 0.271 458 T C 0.011 174.705 174.700 -0.009 0.000 0.968 458 T CA 0.333 62.409 62.100 -0.040 0.000 0.891 458 T CB 0.107 68.950 68.868 -0.043 0.000 1.149 458 T HN 0.762 nan 8.240 nan 0.000 0.524 459 D N -1.343 119.020 120.400 -0.061 0.000 2.713 459 D HA 0.469 5.107 4.640 -0.003 0.000 0.306 459 D C 1.257 177.233 176.300 -0.541 0.000 1.299 459 D CA -0.470 53.435 54.000 -0.158 0.000 0.823 459 D CB 0.255 40.983 40.800 -0.121 0.000 1.353 459 D HN -0.084 nan 8.370 nan 0.000 0.447 460 G N -0.904 107.303 108.800 -0.988 0.000 2.448 460 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.219 460 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.219 460 G C 0.765 175.372 174.900 -0.488 0.000 1.127 460 G CA 0.884 45.231 45.100 -1.255 0.000 0.766 460 G HN 0.533 nan 8.290 nan 0.000 0.552 461 D N 0.510 120.732 120.400 -0.297 0.000 2.162 461 D HA -0.077 4.561 4.640 -0.003 0.000 0.203 461 D C 2.946 179.171 176.300 -0.126 0.000 0.967 461 D CA 1.386 55.288 54.000 -0.165 0.000 0.840 461 D CB 0.022 40.749 40.800 -0.121 0.000 0.972 461 D HN 0.473 nan 8.370 nan 0.000 0.482 462 S N 0.156 115.778 115.700 -0.130 0.000 2.406 462 S HA -0.034 4.434 4.470 -0.003 0.000 0.228 462 S C 2.224 176.794 174.600 -0.050 0.000 1.020 462 S CA 1.121 59.273 58.200 -0.080 0.000 0.965 462 S CB -0.602 62.554 63.200 -0.074 0.000 0.798 462 S HN 0.191 nan 8.310 nan 0.000 0.488 463 G N 1.773 110.534 108.800 -0.066 0.000 2.422 463 G HA2 -0.076 3.883 3.960 -0.003 0.000 0.218 463 G HA3 -0.076 3.883 3.960 -0.003 0.000 0.218 463 G C 1.358 176.288 174.900 0.050 0.000 1.140 463 G CA 0.899 46.028 45.100 0.049 0.000 0.775 463 G HN 0.489 nan 8.290 nan 0.000 0.545 464 L N 0.189 121.403 121.223 -0.015 0.000 2.217 464 L HA 0.226 4.565 4.340 -0.003 0.000 0.211 464 L C 2.544 179.419 176.870 0.009 0.000 1.107 464 L CA 1.484 56.330 54.840 0.009 0.000 0.783 464 L CB -0.340 41.705 42.059 -0.024 0.000 0.919 464 L HN 0.163 nan 8.230 nan 0.000 0.442 465 R N -1.016 119.478 120.500 -0.010 0.000 2.057 465 R HA -0.067 4.272 4.340 -0.003 0.000 0.229 465 R C 2.087 178.393 176.300 0.011 0.000 1.136 465 R CA 1.590 57.683 56.100 -0.011 0.000 0.952 465 R CB -0.312 29.970 30.300 -0.030 0.000 0.848 465 R HN 0.315 nan 8.270 nan 0.000 0.430 466 V N 1.413 121.341 119.914 0.024 0.000 2.568 466 V HA -0.255 3.863 4.120 -0.003 0.000 0.253 466 V C 2.406 178.533 176.094 0.055 0.000 1.072 466 V CA 1.882 64.206 62.300 0.040 0.000 1.084 466 V CB -0.575 31.288 31.823 0.067 0.000 0.676 466 V HN 0.500 nan 8.190 nan 0.000 0.469 467 A N -0.417 122.443 122.820 0.068 0.000 1.872 467 A HA -0.121 4.198 4.320 -0.003 0.000 0.214 467 A C 2.338 179.967 177.584 0.075 0.000 1.187 467 A CA 1.780 53.863 52.037 0.077 0.000 0.614 467 A CB -0.584 18.469 19.000 0.089 0.000 0.826 467 A HN 0.328 nan 8.150 nan 0.000 0.442 468 V N 0.090 120.044 119.914 0.066 0.000 2.490 468 V HA -0.240 3.879 4.120 -0.003 0.000 0.250 468 V C 2.432 178.588 176.094 0.103 0.000 1.061 468 V CA 2.237 64.586 62.300 0.081 0.000 1.064 468 V CB -0.638 31.219 31.823 0.057 0.000 0.670 468 V HN 0.717 nan 8.190 nan 0.000 0.461 469 E N 0.055 120.298 120.200 0.072 0.000 2.072 469 E HA -0.153 4.196 4.350 -0.003 0.000 0.190 469 E C 2.308 178.992 176.600 0.140 0.000 0.982 469 E CA 1.081 57.533 56.400 0.087 0.000 0.803 469 E CB -0.188 29.531 29.700 0.032 0.000 0.755 469 E HN 0.572 nan 8.360 nan 0.000 0.453 470 A N 0.713 123.590 122.820 0.095 0.000 1.933 470 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 470 A C 2.029 179.678 177.584 0.108 0.000 1.175 470 A CA 0.953 53.041 52.037 0.085 0.000 0.628 470 A CB -0.452 18.577 19.000 0.047 0.000 0.814 470 A HN 0.278 nan 8.150 nan 0.000 0.444 471 L N -2.009 119.283 121.223 0.114 0.000 2.201 471 L HA -0.062 4.276 4.340 -0.003 0.000 0.212 471 L C 2.207 179.146 176.870 0.115 0.000 1.105 471 L CA 1.579 56.482 54.840 0.106 0.000 0.775 471 L CB -0.921 41.200 42.059 0.104 0.000 0.913 471 L HN 0.600 nan 8.230 nan 0.000 0.440 472 Y N 0.033 120.350 120.300 0.029 0.000 2.184 472 Y HA -0.195 4.354 4.550 -0.003 0.000 0.290 472 Y C 2.275 178.176 175.900 0.001 0.000 1.129 472 Y CA 1.650 59.760 58.100 0.016 0.000 1.144 472 Y CB -0.039 38.433 38.460 0.019 0.000 0.995 472 Y HN 0.216 nan 8.280 nan 0.000 0.513 473 D N 0.124 120.594 120.400 0.117 0.000 2.178 473 D HA -0.161 4.478 4.640 -0.003 0.000 0.201 473 D C 2.209 178.481 176.300 -0.047 0.000 0.980 473 D CA 1.331 55.346 54.000 0.025 0.000 0.842 473 D CB -0.395 40.466 40.800 0.101 0.000 0.948 473 D HN 0.494 nan 8.370 nan 0.000 0.472 474 A N 1.044 123.882 122.820 0.031 0.000 1.898 474 A HA -0.006 4.313 4.320 -0.003 0.000 0.216 474 A C 2.307 179.849 177.584 -0.069 0.000 1.181 474 A CA 1.922 54.007 52.037 0.078 0.000 0.620 474 A CB -0.571 18.508 19.000 0.132 0.000 0.819 474 A HN 0.225 nan 8.150 nan 0.000 0.442 475 A N -0.500 122.242 122.820 -0.129 0.000 2.015 475 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 475 A C 1.789 179.212 177.584 -0.269 0.000 1.163 475 A CA 1.903 53.830 52.037 -0.183 0.000 0.646 475 A CB -0.510 18.371 19.000 -0.199 0.000 0.806 475 A HN 0.453 nan 8.150 nan 0.000 0.448 476 D N -0.079 120.110 120.400 -0.352 0.000 2.178 476 D HA -0.089 4.550 4.640 -0.003 0.000 0.202 476 D C 0.732 176.826 176.300 -0.343 0.000 0.974 476 D CA 1.230 55.021 54.000 -0.349 0.000 0.841 476 D CB -0.014 40.582 40.800 -0.340 0.000 0.953 476 D HN 0.415 nan 8.370 nan 0.000 0.478 477 D N -0.793 119.311 120.400 -0.493 0.000 2.398 477 D HA 0.058 4.696 4.640 -0.003 0.000 0.210 477 D C -0.359 175.613 176.300 -0.547 0.000 1.094 477 D CA 0.030 53.586 54.000 -0.741 0.000 0.839 477 D CB 0.692 40.522 40.800 -1.617 0.000 0.963 477 D HN 0.175 nan 8.370 nan 0.000 0.506 478 D N -0.186 120.050 120.400 -0.273 0.000 2.696 478 D HA 0.097 4.735 4.640 -0.003 0.000 0.251 478 D C 1.025 177.285 176.300 -0.066 0.000 1.188 478 D CA -0.515 53.455 54.000 -0.050 0.000 0.876 478 D CB 1.620 42.498 40.800 0.130 0.000 1.334 478 D HN -0.204 nan 8.370 nan 0.000 0.540 479 S N 2.293 117.962 115.700 -0.051 0.000 2.515 479 S HA -0.015 4.453 4.470 -0.003 0.000 0.231 479 S C 1.763 176.329 174.600 -0.056 0.000 0.987 479 S CA 0.510 58.675 58.200 -0.059 0.000 0.936 479 S CB 0.000 63.172 63.200 -0.047 0.000 0.766 479 S HN 0.457 nan 8.310 nan 0.000 0.528 480 A N 0.976 123.768 122.820 -0.046 0.000 2.169 480 A HA 0.276 4.595 4.320 -0.003 0.000 0.212 480 A C 1.051 178.599 177.584 -0.061 0.000 1.153 480 A CA 0.413 52.407 52.037 -0.071 0.000 0.756 480 A CB -0.300 18.645 19.000 -0.092 0.000 0.813 480 A HN 0.427 nan 8.150 nan 0.000 0.471 481 T N 0.748 115.277 114.554 -0.042 0.000 2.767 481 T HA 0.516 4.865 4.350 -0.003 0.000 0.284 481 T C 0.325 174.991 174.700 -0.057 0.000 0.973 481 T CA 0.040 62.119 62.100 -0.035 0.000 0.996 481 T CB 1.411 70.272 68.868 -0.011 0.000 0.927 481 T HN 0.327 nan 8.240 nan 0.000 0.456 482 G N 1.729 110.497 108.800 -0.053 0.000 2.377 482 G HA2 0.585 4.543 3.960 -0.003 0.000 0.299 482 G HA3 0.585 4.543 3.960 -0.003 0.000 0.299 482 G C 0.304 175.165 174.900 -0.064 0.000 1.150 482 G CA -0.603 44.458 45.100 -0.066 0.000 0.847 482 G HN 0.850 nan 8.290 nan 0.000 0.501 483 G N 0.829 109.577 108.800 -0.086 0.000 2.557 483 G HA2 0.695 4.653 3.960 -0.003 0.000 0.302 483 G HA3 0.695 4.653 3.960 -0.003 0.000 0.302 483 G C -2.262 172.614 174.900 -0.040 0.000 1.311 483 G CA -1.202 43.860 45.100 -0.064 0.000 1.030 483 G HN 0.579 nan 8.290 nan 0.000 0.509 484 P HA 0.075 nan 4.420 nan 0.000 0.261 484 P C -0.979 176.201 177.300 -0.200 0.000 1.203 484 P CA 0.054 63.104 63.100 -0.084 0.000 0.767 484 P CB 0.904 32.707 31.700 0.172 0.000 0.785 485 D N 3.879 124.049 120.400 -0.382 0.000 2.422 485 D HA 0.058 4.697 4.640 -0.003 0.000 0.227 485 D C 0.901 177.001 176.300 -0.333 0.000 1.190 485 D CA -0.388 53.441 54.000 -0.285 0.000 0.905 485 D CB 0.411 41.068 40.800 -0.239 0.000 1.034 485 D HN 0.015 nan 8.370 nan 0.000 0.507 486 L N 3.917 125.048 121.223 -0.152 0.000 2.291 486 L HA -0.073 4.266 4.340 -0.003 0.000 0.214 486 L C 2.376 179.232 176.870 -0.022 0.000 1.120 486 L CA 0.635 55.452 54.840 -0.039 0.000 0.799 486 L CB -0.342 41.750 42.059 0.054 0.000 0.925 486 L HN 0.333 nan 8.230 nan 0.000 0.446 487 V N -0.862 119.026 119.914 -0.043 0.000 2.379 487 V HA -0.190 3.928 4.120 -0.003 0.000 0.245 487 V C 2.453 178.531 176.094 -0.026 0.000 1.044 487 V CA 1.516 63.802 62.300 -0.023 0.000 1.036 487 V CB -0.423 31.386 31.823 -0.024 0.000 0.664 487 V HN 0.382 nan 8.190 nan 0.000 0.453 488 R N -0.494 119.970 120.500 -0.059 0.000 2.290 488 R HA 0.256 4.595 4.340 -0.003 0.000 0.197 488 R C 1.340 177.609 176.300 -0.052 0.000 0.913 488 R CA 0.622 56.692 56.100 -0.050 0.000 1.040 488 R CB 0.465 30.729 30.300 -0.060 0.000 0.992 488 R HN 0.564 nan 8.270 nan 0.000 0.500 489 G N 2.123 110.858 108.800 -0.108 0.000 2.289 489 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.280 489 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.280 489 G C -0.150 174.649 174.900 -0.169 0.000 1.089 489 G CA -0.091 44.980 45.100 -0.048 0.000 0.939 489 G HN 0.210 nan 8.290 nan 0.000 0.499 490 I N -0.443 119.813 120.570 -0.524 0.000 2.433 490 I HA 0.710 4.879 4.170 -0.003 0.000 0.292 490 I C 0.034 175.730 176.117 -0.702 0.000 1.001 490 I CA -0.945 60.146 61.300 -0.348 0.000 1.119 490 I CB 1.275 39.160 38.000 -0.192 0.000 1.289 490 I HN 0.033 nan 8.210 nan 0.000 0.438 491 F N 5.099 125.056 119.950 0.012 0.000 2.640 491 F HA 0.579 5.104 4.527 -0.003 0.000 0.324 491 F C -2.294 173.514 175.800 0.012 0.000 1.077 491 F CA -2.463 55.547 58.000 0.017 0.000 0.965 491 F CB 0.916 39.926 39.000 0.017 0.000 1.351 491 F HN 0.186 nan 8.300 nan 0.000 0.487 492 P HA 0.104 nan 4.420 nan 0.000 0.269 492 P C -0.571 176.792 177.300 0.105 0.000 1.217 492 P CA -0.155 63.014 63.100 0.116 0.000 0.783 492 P CB 0.364 32.134 31.700 0.116 0.000 0.898 493 T N -1.341 113.242 114.554 0.049 0.000 2.902 493 T HA 0.805 5.154 4.350 -0.003 0.000 0.283 493 T C -0.531 174.181 174.700 0.021 0.000 1.009 493 T CA -0.755 61.360 62.100 0.026 0.000 1.051 493 T CB 1.477 70.331 68.868 -0.024 0.000 0.999 493 T HN 0.457 nan 8.240 nan 0.000 0.474 494 A N 1.502 124.335 122.820 0.022 0.000 2.566 494 A HA 0.827 5.145 4.320 -0.003 0.000 0.292 494 A C -1.196 176.407 177.584 0.032 0.000 1.112 494 A CA -0.845 51.211 52.037 0.032 0.000 0.707 494 A CB 1.928 20.953 19.000 0.042 0.000 1.302 494 A HN 0.913 nan 8.150 nan 0.000 0.409 495 V N 1.351 121.295 119.914 0.050 0.000 2.760 495 V HA 0.558 4.677 4.120 -0.003 0.000 0.309 495 V C -0.839 175.307 176.094 0.087 0.000 1.077 495 V CA -0.315 62.020 62.300 0.059 0.000 0.910 495 V CB 1.748 33.610 31.823 0.065 0.000 1.008 495 V HN 0.862 nan 8.190 nan 0.000 0.424 496 I N 5.274 125.896 120.570 0.086 0.000 2.646 496 I HA 0.686 4.855 4.170 -0.003 0.000 0.299 496 I C -1.326 174.858 176.117 0.112 0.000 1.036 496 I CA -0.701 60.679 61.300 0.134 0.000 1.074 496 I CB 1.751 39.830 38.000 0.132 0.000 1.258 496 I HN 0.587 nan 8.210 nan 0.000 0.430 497 I N 6.461 127.116 120.570 0.142 0.000 2.512 497 I HA 0.401 4.570 4.170 -0.003 0.000 0.287 497 I C -1.497 174.658 176.117 0.062 0.000 1.069 497 I CA -0.516 60.837 61.300 0.089 0.000 1.056 497 I CB 1.677 39.752 38.000 0.126 0.000 1.229 497 I HN 0.573 nan 8.210 nan 0.000 0.429 498 D N 4.666 125.031 120.400 -0.058 0.000 2.801 498 D HA 0.497 5.136 4.640 -0.003 0.000 0.277 498 D C 0.971 176.870 176.300 -0.669 0.000 1.125 498 D CA -0.539 53.315 54.000 -0.244 0.000 1.102 498 D CB 0.753 41.540 40.800 -0.023 0.000 1.400 498 D HN 0.345 nan 8.370 nan 0.000 0.601 499 A N -0.550 121.793 122.820 -0.795 0.000 2.032 499 A HA -0.178 4.140 4.320 -0.003 0.000 0.221 499 A C 1.201 178.705 177.584 -0.134 0.000 1.165 499 A CA 1.752 53.404 52.037 -0.641 0.000 0.645 499 A CB -0.816 18.040 19.000 -0.239 0.000 0.807 499 A HN 0.530 nan 8.150 nan 0.000 0.453 500 D N -0.643 119.695 120.400 -0.102 0.000 2.328 500 D HA 0.360 4.999 4.640 -0.003 0.000 0.226 500 D C 1.068 177.297 176.300 -0.118 0.000 1.066 500 D CA 1.225 55.198 54.000 -0.045 0.000 0.861 500 D CB -0.082 40.693 40.800 -0.042 0.000 0.912 500 D HN 0.649 nan 8.370 nan 0.000 0.521 501 G N 0.431 109.106 108.800 -0.209 0.000 2.592 501 G HA2 0.076 4.035 3.960 -0.003 0.000 0.684 501 G HA3 0.076 4.035 3.960 -0.003 0.000 0.684 501 G C -0.570 174.176 174.900 -0.255 0.000 1.291 501 G CA -0.526 44.266 45.100 -0.514 0.000 0.891 501 G HN 0.347 nan 8.290 nan 0.000 0.544 502 A N -0.671 122.004 122.820 -0.242 0.000 2.320 502 A HA 0.851 5.170 4.320 -0.003 0.000 0.287 502 A C 0.614 178.168 177.584 -0.050 0.000 1.181 502 A CA 0.433 52.420 52.037 -0.084 0.000 0.831 502 A CB 0.789 19.765 19.000 -0.040 0.000 1.102 502 A HN 2.418 nan 8.150 nan 0.000 0.513 503 V N 0.971 120.879 119.914 -0.011 0.000 2.876 503 V HA 0.529 4.647 4.120 -0.003 0.000 0.312 503 V C -0.873 175.231 176.094 0.016 0.000 1.085 503 V CA -1.058 61.240 62.300 -0.003 0.000 0.945 503 V CB 1.995 33.812 31.823 -0.011 0.000 1.017 503 V HN 0.764 nan 8.190 nan 0.000 0.428 504 D N 3.219 123.629 120.400 0.017 0.000 2.390 504 D HA 0.301 4.939 4.640 -0.003 0.000 0.249 504 D C 0.073 176.380 176.300 0.013 0.000 1.144 504 D CA 0.252 54.264 54.000 0.020 0.000 0.880 504 D CB 1.939 42.754 40.800 0.023 0.000 1.182 504 D HN 0.542 nan 8.370 nan 0.000 0.451 505 V N 5.168 125.089 119.914 0.013 0.000 2.614 505 V HA 0.135 4.254 4.120 -0.003 0.000 0.291 505 V C -1.622 174.469 176.094 -0.004 0.000 1.049 505 V CA -1.155 61.146 62.300 0.002 0.000 1.038 505 V CB 0.884 32.709 31.823 0.004 0.000 0.980 505 V HN 0.463 nan 8.190 nan 0.000 0.481 506 P HA 0.112 nan 4.420 nan 0.000 0.271 506 P C 0.693 177.972 177.300 -0.036 0.000 1.216 506 P CA -0.153 62.935 63.100 -0.020 0.000 0.776 506 P CB 1.053 32.737 31.700 -0.026 0.000 0.881 507 E N 2.501 122.688 120.200 -0.023 0.000 2.086 507 E HA -0.283 4.066 4.350 -0.003 0.000 0.205 507 E C 1.754 178.264 176.600 -0.150 0.000 1.027 507 E CA 2.553 58.929 56.400 -0.039 0.000 0.830 507 E CB -0.229 29.482 29.700 0.018 0.000 0.751 507 E HN 0.561 nan 8.360 nan 0.000 0.456 508 S N 0.330 115.955 115.700 -0.125 0.000 2.383 508 S HA -0.242 4.226 4.470 -0.003 0.000 0.229 508 S C 1.998 176.489 174.600 -0.182 0.000 1.030 508 S CA 1.413 59.514 58.200 -0.166 0.000 1.002 508 S CB -0.429 62.712 63.200 -0.098 0.000 0.829 508 S HN 0.176 nan 8.310 nan 0.000 0.467 509 R N 1.394 121.816 120.500 -0.129 0.000 2.148 509 R HA 0.245 4.583 4.340 -0.003 0.000 0.227 509 R C 1.902 178.115 176.300 -0.145 0.000 1.103 509 R CA 1.273 57.303 56.100 -0.116 0.000 0.983 509 R CB -0.945 29.309 30.300 -0.077 0.000 0.874 509 R HN 0.629 nan 8.270 nan 0.000 0.451 510 I N -0.168 120.297 120.570 -0.175 0.000 2.277 510 I HA -0.102 4.066 4.170 -0.003 0.000 0.243 510 I C 2.193 178.094 176.117 -0.360 0.000 1.094 510 I CA 1.070 62.265 61.300 -0.176 0.000 1.393 510 I CB -0.359 37.590 38.000 -0.085 0.000 1.078 510 I HN 0.236 nan 8.210 nan 0.000 0.417 511 A N 0.173 122.556 122.820 -0.728 0.000 1.940 511 A HA -0.289 4.029 4.320 -0.003 0.000 0.219 511 A C 2.308 179.624 177.584 -0.447 0.000 1.176 511 A CA 2.022 53.367 52.037 -1.153 0.000 0.631 511 A CB -0.658 17.580 19.000 -1.270 0.000 0.814 511 A HN 0.490 nan 8.150 nan 0.000 0.446 512 E N -0.790 119.238 120.200 -0.285 0.000 2.051 512 E HA -0.181 4.167 4.350 -0.003 0.000 0.192 512 E C 1.865 178.392 176.600 -0.122 0.000 0.991 512 E CA 1.137 57.441 56.400 -0.159 0.000 0.799 512 E CB -0.162 29.464 29.700 -0.122 0.000 0.748 512 E HN 0.387 nan 8.360 nan 0.000 0.449 513 L N 0.873 122.023 121.223 -0.121 0.000 2.079 513 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 513 L C 2.290 179.117 176.870 -0.071 0.000 1.081 513 L CA 1.937 56.727 54.840 -0.084 0.000 0.752 513 L CB -1.031 40.987 42.059 -0.068 0.000 0.896 513 L HN 0.160 nan 8.230 nan 0.000 0.433 514 A N -0.641 122.151 122.820 -0.048 0.000 1.832 514 A HA -0.216 4.102 4.320 -0.003 0.000 0.214 514 A C 2.386 179.962 177.584 -0.013 0.000 1.200 514 A CA 1.615 53.669 52.037 0.029 0.000 0.610 514 A CB -0.518 18.633 19.000 0.252 0.000 0.842 514 A HN 0.374 nan 8.150 nan 0.000 0.444 515 R N -0.371 120.133 120.500 0.007 0.000 2.117 515 R HA -0.178 4.160 4.340 -0.003 0.000 0.243 515 R C 2.385 178.656 176.300 -0.048 0.000 1.143 515 R CA 1.296 57.394 56.100 -0.003 0.000 0.968 515 R CB -0.549 29.748 30.300 -0.004 0.000 0.863 515 R HN 0.547 nan 8.270 nan 0.000 0.444 516 A N 1.164 123.943 122.820 -0.068 0.000 1.877 516 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 516 A C 2.162 179.681 177.584 -0.108 0.000 1.186 516 A CA 1.279 53.270 52.037 -0.076 0.000 0.620 516 A CB -0.432 18.524 19.000 -0.073 0.000 0.822 516 A HN 0.179 nan 8.150 nan 0.000 0.443 517 I N -0.339 120.134 120.570 -0.162 0.000 2.179 517 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 517 I C 2.330 178.260 176.117 -0.313 0.000 1.088 517 I CA 1.275 62.412 61.300 -0.272 0.000 1.357 517 I CB -0.299 37.439 38.000 -0.437 0.000 1.051 517 I HN 0.311 nan 8.210 nan 0.000 0.409 518 I N 0.466 120.875 120.570 -0.268 0.000 2.127 518 I HA -0.323 3.845 4.170 -0.003 0.000 0.241 518 I C 2.600 178.675 176.117 -0.070 0.000 1.075 518 I CA 1.636 62.849 61.300 -0.144 0.000 1.334 518 I CB -0.342 37.644 38.000 -0.023 0.000 1.040 518 I HN 0.238 nan 8.210 nan 0.000 0.405 519 E N 0.339 120.505 120.200 -0.057 0.000 2.130 519 E HA -0.276 4.073 4.350 -0.003 0.000 0.196 519 E C 2.175 178.752 176.600 -0.040 0.000 0.998 519 E CA 1.673 58.052 56.400 -0.035 0.000 0.806 519 E CB -0.039 29.641 29.700 -0.033 0.000 0.738 519 E HN 0.327 nan 8.360 nan 0.000 0.459 520 S N -0.856 114.807 115.700 -0.062 0.000 2.496 520 S HA 0.024 4.492 4.470 -0.003 0.000 0.224 520 S C 1.675 176.249 174.600 -0.044 0.000 0.996 520 S CA 0.112 58.280 58.200 -0.053 0.000 0.927 520 S CB -0.030 63.129 63.200 -0.068 0.000 0.774 520 S HN 0.133 nan 8.310 nan 0.000 0.524 521 R N 1.625 122.096 120.500 -0.048 0.000 2.210 521 R HA 0.232 4.571 4.340 -0.003 0.000 0.203 521 R C 1.214 177.519 176.300 0.008 0.000 1.010 521 R CA 0.600 56.694 56.100 -0.011 0.000 1.008 521 R CB -0.426 29.885 30.300 0.019 0.000 0.923 521 R HN 0.622 nan 8.270 nan 0.000 0.469 522 S N 0.000 115.701 115.700 0.002 0.000 2.498 522 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 522 S CA 0.000 58.205 58.200 0.008 0.000 1.107 522 S CB 0.000 63.208 63.200 0.014 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517