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 1tkz_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWXXXXXXP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLX XXXXXXXXXP PFLWMGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXXTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WY 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.627 176.600 0.046 0.000 1.382 6 E CA 0.000 56.424 56.400 0.039 0.000 0.976 6 E CB 0.000 29.719 29.700 0.032 0.000 0.812 7 T N -0.336 114.247 114.554 0.049 0.000 2.771 7 T HA 0.487 4.839 4.350 0.004 0.000 0.281 7 T C 0.282 175.014 174.700 0.053 0.000 0.982 7 T CA -0.672 61.462 62.100 0.056 0.000 0.978 7 T CB 1.198 70.104 68.868 0.064 0.000 0.930 7 T HN 0.306 nan 8.240 nan 0.000 0.447 8 V N 6.580 126.524 119.914 0.050 0.000 2.446 8 V HA 0.236 4.359 4.120 0.004 0.000 0.276 8 V C -1.600 174.532 176.094 0.063 0.000 1.030 8 V CA -1.513 60.816 62.300 0.048 0.000 1.033 8 V CB -0.201 31.642 31.823 0.033 0.000 0.993 8 V HN 0.823 nan 8.190 nan 0.000 0.477 9 P HA 0.140 nan 4.420 nan 0.000 0.265 9 P C -0.618 176.732 177.300 0.084 0.000 1.222 9 P CA 0.265 63.412 63.100 0.079 0.000 0.767 9 P CB 0.849 32.590 31.700 0.069 0.000 0.801 10 V N 4.255 124.224 119.914 0.092 0.000 2.769 10 V HA 0.582 4.704 4.120 0.004 0.000 0.312 10 V C 0.382 176.558 176.094 0.137 0.000 1.058 10 V CA -0.691 61.647 62.300 0.063 0.000 0.952 10 V CB 2.368 34.148 31.823 -0.071 0.000 1.019 10 V HN 0.448 nan 8.190 nan 0.000 0.445 11 K N 1.772 122.231 120.400 0.098 0.000 2.509 11 K HA 0.639 4.961 4.320 0.004 0.000 0.266 11 K C -1.437 175.248 176.600 0.142 0.000 0.987 11 K CA -0.824 55.567 56.287 0.174 0.000 0.868 11 K CB 2.862 35.401 32.500 0.064 0.000 1.421 11 K HN 0.465 nan 8.250 nan 0.000 0.444 12 L N 2.040 123.321 121.223 0.097 0.000 2.375 12 L HA 0.308 4.651 4.340 0.004 0.000 0.271 12 L C 0.567 177.398 176.870 -0.065 0.000 1.107 12 L CA -0.552 54.277 54.840 -0.017 0.000 0.806 12 L CB 0.478 42.411 42.059 -0.210 0.000 1.146 12 L HN 0.381 nan 8.230 nan 0.000 0.447 13 K N 2.251 122.598 120.400 -0.088 0.000 2.561 13 K HA -0.014 4.308 4.320 0.004 0.000 0.280 13 K C -2.241 174.322 176.600 -0.061 0.000 0.975 13 K CA -1.142 55.089 56.287 -0.092 0.000 1.024 13 K CB -0.318 32.132 32.500 -0.083 0.000 0.883 13 K HN 0.284 nan 8.250 nan 0.000 0.496 14 P HA -0.192 nan 4.420 nan 0.000 0.263 14 P C 0.825 178.114 177.300 -0.018 0.000 1.168 14 P CA 1.412 64.499 63.100 -0.023 0.000 0.759 14 P CB 0.411 32.103 31.700 -0.013 0.000 0.782 15 G N 2.362 111.156 108.800 -0.010 0.000 2.435 15 G HA2 -0.334 3.628 3.960 0.004 0.000 0.245 15 G HA3 -0.334 3.628 3.960 0.004 0.000 0.245 15 G C 0.289 175.183 174.900 -0.011 0.000 1.073 15 G CA 0.187 45.285 45.100 -0.004 0.000 0.638 15 G HN 0.506 nan 8.290 nan 0.000 0.521 16 M N 1.586 121.167 119.600 -0.032 0.000 2.238 16 M HA 0.392 4.874 4.480 0.004 0.000 0.350 16 M C 0.489 176.737 176.300 -0.087 0.000 1.321 16 M CA 0.124 55.395 55.300 -0.050 0.000 1.097 16 M CB 0.644 33.204 32.600 -0.067 0.000 1.713 16 M HN 0.369 nan 8.290 nan 0.000 0.455 17 D N 1.882 122.250 120.400 -0.053 0.000 2.506 17 D HA 0.518 5.160 4.640 0.004 0.000 0.272 17 D C 0.091 176.267 176.300 -0.207 0.000 1.214 17 D CA -0.162 53.812 54.000 -0.044 0.000 1.067 17 D CB 0.945 41.822 40.800 0.128 0.000 1.117 17 D HN 0.616 nan 8.370 nan 0.000 0.578 18 G N -0.501 108.125 108.800 -0.289 0.000 2.537 18 G HA2 0.423 4.385 3.960 0.004 0.000 0.273 18 G HA3 0.423 4.385 3.960 0.004 0.000 0.273 18 G C -2.271 172.607 174.900 -0.037 0.000 1.189 18 G CA -0.980 43.749 45.100 -0.619 0.000 0.881 18 G HN 0.464 nan 8.290 nan 0.000 0.535 19 P HA 0.243 nan 4.420 nan 0.000 0.275 19 P C -0.884 176.594 177.300 0.297 0.000 1.228 19 P CA -0.131 63.063 63.100 0.156 0.000 0.786 19 P CB 1.260 33.044 31.700 0.139 0.000 0.927 20 K N 1.340 121.874 120.400 0.224 0.000 3.301 20 K HA 0.268 4.590 4.320 0.004 0.000 0.170 20 K C -0.556 176.129 176.600 0.141 0.000 1.061 20 K CA -0.458 55.943 56.287 0.190 0.000 0.807 20 K CB 1.006 33.594 32.500 0.147 0.000 0.889 20 K HN 0.203 nan 8.250 nan 0.000 0.564 21 V N 1.462 121.467 119.914 0.153 0.000 2.686 21 V HA 0.124 4.246 4.120 0.004 0.000 0.295 21 V C 0.712 176.886 176.094 0.133 0.000 1.055 21 V CA -0.264 62.123 62.300 0.145 0.000 1.050 21 V CB 1.056 32.975 31.823 0.159 0.000 0.984 21 V HN 0.332 nan 8.190 nan 0.000 0.482 22 K N 1.833 122.317 120.400 0.140 0.000 2.168 22 K HA 0.319 4.641 4.320 0.004 0.000 0.258 22 K C -0.184 176.503 176.600 0.146 0.000 1.010 22 K CA -0.470 55.889 56.287 0.120 0.000 0.929 22 K CB 0.615 33.184 32.500 0.115 0.000 0.998 22 K HN 0.670 nan 8.250 nan 0.000 0.479 23 Q N 2.690 122.546 119.800 0.094 0.000 2.340 23 Q HA 0.085 4.427 4.340 0.004 0.000 0.259 23 Q C -1.510 174.566 176.000 0.127 0.000 0.964 23 Q CA -0.463 55.388 55.803 0.079 0.000 0.900 23 Q CB 0.614 29.355 28.738 0.004 0.000 1.228 23 Q HN 0.494 nan 8.270 nan 0.000 0.449 24 W N 6.499 127.847 121.300 0.080 0.000 2.216 24 W HA 0.280 4.942 4.660 0.003 0.000 0.326 24 W C -2.243 174.315 176.519 0.064 0.000 1.319 24 W CA -1.935 55.490 57.345 0.134 0.000 1.213 24 W CB 0.733 30.372 29.460 0.299 0.000 1.171 24 W HN 0.580 nan 8.180 nan 0.000 0.557 25 P HA -0.064 nan 4.420 nan 0.000 0.258 25 P C -0.473 176.879 177.300 0.087 0.000 1.172 25 P CA 0.929 63.958 63.100 -0.119 0.000 0.762 25 P CB 0.180 31.714 31.700 -0.277 0.000 0.764 26 L N 2.198 123.435 121.223 0.024 0.000 2.352 26 L HA 0.524 4.866 4.340 0.004 0.000 0.269 26 L C 1.062 177.901 176.870 -0.051 0.000 1.034 26 L CA -0.895 53.951 54.840 0.010 0.000 0.806 26 L CB 1.251 43.291 42.059 -0.030 0.000 1.244 26 L HN 0.264 nan 8.230 nan 0.000 0.447 27 T N -3.167 111.337 114.554 -0.084 0.000 2.869 27 T HA 0.102 4.454 4.350 0.004 0.000 0.295 27 T C 0.891 175.523 174.700 -0.114 0.000 0.987 27 T CA -0.515 61.524 62.100 -0.101 0.000 1.109 27 T CB 1.450 70.248 68.868 -0.117 0.000 0.932 27 T HN 0.799 nan 8.240 nan 0.000 0.518 28 E N 1.582 121.726 120.200 -0.093 0.000 2.149 28 E HA -0.372 3.980 4.350 0.004 0.000 0.215 28 E C 1.761 178.282 176.600 -0.133 0.000 1.055 28 E CA 2.278 58.622 56.400 -0.094 0.000 0.870 28 E CB -0.186 29.474 29.700 -0.067 0.000 0.764 28 E HN 0.944 nan 8.360 nan 0.000 0.463 29 E N -0.068 120.049 120.200 -0.139 0.000 2.086 29 E HA -0.275 4.077 4.350 0.004 0.000 0.200 29 E C 1.990 178.347 176.600 -0.405 0.000 1.012 29 E CA 1.702 57.981 56.400 -0.202 0.000 0.812 29 E CB 0.051 29.676 29.700 -0.125 0.000 0.743 29 E HN 0.160 nan 8.360 nan 0.000 0.453 30 K N 0.301 120.459 120.400 -0.402 0.000 2.057 30 K HA -0.117 4.205 4.320 0.004 0.000 0.207 30 K C 2.315 178.700 176.600 -0.358 0.000 1.049 30 K CA 0.969 56.956 56.287 -0.500 0.000 0.931 30 K CB -0.437 31.884 32.500 -0.299 0.000 0.714 30 K HN 0.341 nan 8.250 nan 0.000 0.440 31 I N 1.455 121.887 120.570 -0.229 0.000 2.208 31 I HA -0.306 3.867 4.170 0.004 0.000 0.245 31 I C 2.371 178.388 176.117 -0.166 0.000 1.097 31 I CA 1.397 62.603 61.300 -0.158 0.000 1.363 31 I CB -0.197 37.738 38.000 -0.109 0.000 1.051 31 I HN 0.195 nan 8.210 nan 0.000 0.413 32 K N 0.807 121.090 120.400 -0.196 0.000 2.002 32 K HA -0.185 4.138 4.320 0.004 0.000 0.209 32 K C 2.302 178.774 176.600 -0.214 0.000 1.048 32 K CA 1.607 57.792 56.287 -0.170 0.000 0.930 32 K CB -0.358 32.050 32.500 -0.153 0.000 0.714 32 K HN 0.304 nan 8.250 nan 0.000 0.438 33 A N 1.796 124.378 122.820 -0.397 0.000 1.869 33 A HA -0.216 4.106 4.320 0.004 0.000 0.218 33 A C 2.189 179.638 177.584 -0.224 0.000 1.203 33 A CA 1.619 53.385 52.037 -0.453 0.000 0.638 33 A CB -0.974 17.407 19.000 -1.032 0.000 0.831 33 A HN 0.219 nan 8.150 nan 0.000 0.450 34 L N -0.589 120.506 121.223 -0.214 0.000 2.081 34 L HA -0.211 4.131 4.340 0.004 0.000 0.212 34 L C 2.545 179.389 176.870 -0.043 0.000 1.080 34 L CA 1.305 56.081 54.840 -0.105 0.000 0.754 34 L CB -0.514 41.491 42.059 -0.089 0.000 0.893 34 L HN 0.304 nan 8.230 nan 0.000 0.433 35 V N -0.416 119.471 119.914 -0.046 0.000 2.323 35 V HA -0.276 3.846 4.120 0.004 0.000 0.244 35 V C 2.413 178.501 176.094 -0.010 0.000 1.041 35 V CA 1.899 64.199 62.300 0.000 0.000 1.025 35 V CB -0.385 31.431 31.823 -0.011 0.000 0.656 35 V HN 0.477 nan 8.190 nan 0.000 0.451 36 E N 0.204 120.384 120.200 -0.033 0.000 2.058 36 E HA -0.229 4.123 4.350 0.004 0.000 0.194 36 E C 2.137 178.728 176.600 -0.015 0.000 0.997 36 E CA 1.880 58.270 56.400 -0.017 0.000 0.801 36 E CB -0.155 29.539 29.700 -0.011 0.000 0.746 36 E HN 0.601 nan 8.360 nan 0.000 0.450 37 I N 0.402 120.960 120.570 -0.021 0.000 2.090 37 I HA -0.360 3.812 4.170 0.004 0.000 0.236 37 I C 2.617 178.693 176.117 -0.068 0.000 1.064 37 I CA 1.060 62.347 61.300 -0.021 0.000 1.324 37 I CB -0.619 37.374 38.000 -0.012 0.000 1.044 37 I HN 0.340 nan 8.210 nan 0.000 0.399 38 C N 0.531 119.772 119.300 -0.100 0.000 2.403 38 C HA -0.176 4.287 4.460 0.004 0.000 0.279 38 C C 3.027 177.888 174.990 -0.216 0.000 1.269 38 C CA 1.500 60.377 59.018 -0.235 0.000 1.774 38 C CB -1.347 26.235 27.740 -0.264 0.000 1.993 38 C HN 0.554 nan 8.230 nan 0.000 0.496 39 T N 0.087 114.602 114.554 -0.065 0.000 2.867 39 T HA -0.156 4.197 4.350 0.004 0.000 0.268 39 T C 1.756 176.431 174.700 -0.042 0.000 1.057 39 T CA 1.742 63.833 62.100 -0.014 0.000 1.136 39 T CB -0.215 68.662 68.868 0.015 0.000 0.874 39 T HN 0.575 nan 8.240 nan 0.000 0.466 40 E N 1.084 121.252 120.200 -0.052 0.000 2.076 40 E HA 0.090 4.442 4.350 0.004 0.000 0.190 40 E C 2.069 178.620 176.600 -0.082 0.000 0.979 40 E CA 0.963 57.335 56.400 -0.046 0.000 0.807 40 E CB -0.284 29.401 29.700 -0.025 0.000 0.761 40 E HN 0.432 nan 8.360 nan 0.000 0.454 41 M N 0.096 119.615 119.600 -0.136 0.000 2.279 41 M HA -0.126 4.356 4.480 0.004 0.000 0.264 41 M C 2.201 178.374 176.300 -0.212 0.000 1.062 41 M CA 1.436 56.607 55.300 -0.214 0.000 1.099 41 M CB -0.164 32.247 32.600 -0.315 0.000 1.394 41 M HN 0.182 nan 8.290 nan 0.000 0.426 42 E N 0.897 120.990 120.200 -0.179 0.000 2.046 42 E HA -0.182 4.170 4.350 0.004 0.000 0.190 42 E C 1.829 178.392 176.600 -0.062 0.000 0.982 42 E CA 1.171 57.506 56.400 -0.108 0.000 0.800 42 E CB 0.181 29.874 29.700 -0.011 0.000 0.756 42 E HN 0.400 nan 8.360 nan 0.000 0.449 43 K N 0.419 120.790 120.400 -0.049 0.000 2.063 43 K HA -0.174 4.148 4.320 0.004 0.000 0.208 43 K C 1.581 178.159 176.600 -0.036 0.000 1.048 43 K CA 1.623 57.891 56.287 -0.031 0.000 0.928 43 K CB -0.057 32.429 32.500 -0.023 0.000 0.713 43 K HN 0.153 nan 8.250 nan 0.000 0.442 44 E N -0.218 119.949 120.200 -0.055 0.000 2.416 44 E HA 0.041 4.393 4.350 0.004 0.000 0.189 44 E C 0.590 177.152 176.600 -0.063 0.000 1.091 44 E CA 0.143 56.512 56.400 -0.051 0.000 0.889 44 E CB 0.214 29.880 29.700 -0.056 0.000 1.015 44 E HN 0.451 nan 8.360 nan 0.000 0.479 45 G N 1.810 110.571 108.800 -0.064 0.000 2.244 45 G HA2 -0.413 3.549 3.960 0.004 0.000 0.274 45 G HA3 -0.413 3.549 3.960 0.004 0.000 0.274 45 G C 0.898 175.746 174.900 -0.087 0.000 1.002 45 G CA 1.159 46.225 45.100 -0.057 0.000 0.740 45 G HN 0.338 nan 8.290 nan 0.000 0.516 46 K N -0.585 119.716 120.400 -0.164 0.000 2.103 46 K HA 0.230 4.552 4.320 0.004 0.000 0.204 46 K C 1.599 178.054 176.600 -0.241 0.000 1.052 46 K CA 1.393 57.534 56.287 -0.244 0.000 0.945 46 K CB 0.068 32.275 32.500 -0.489 0.000 0.722 46 K HN 0.811 nan 8.250 nan 0.000 0.443 47 I N -3.910 116.498 120.570 -0.270 0.000 3.239 47 I HA 0.472 4.644 4.170 0.004 0.000 0.314 47 I C -0.923 175.134 176.117 -0.098 0.000 1.126 47 I CA -1.033 60.113 61.300 -0.257 0.000 0.973 47 I CB 2.511 40.232 38.000 -0.466 0.000 1.252 47 I HN -0.339 nan 8.210 nan 0.000 0.463 48 S N 0.841 116.548 115.700 0.011 0.000 2.536 48 S HA 0.394 4.867 4.470 0.004 0.000 0.271 48 S C -0.941 173.741 174.600 0.137 0.000 1.134 48 S CA -0.913 57.335 58.200 0.080 0.000 0.897 48 S CB 1.980 65.188 63.200 0.013 0.000 1.094 48 S HN 0.500 nan 8.310 nan 0.000 0.473 49 K N 2.160 122.591 120.400 0.051 0.000 2.380 49 K HA 0.313 4.635 4.320 0.004 0.000 0.267 49 K C 0.068 176.569 176.600 -0.164 0.000 0.990 49 K CA 0.177 56.339 56.287 -0.209 0.000 0.946 49 K CB 0.181 32.517 32.500 -0.272 0.000 0.937 49 K HN 0.625 nan 8.250 nan 0.000 0.491 50 I N -2.414 118.020 120.570 -0.226 0.000 2.957 50 I HA 0.584 4.756 4.170 0.004 0.000 0.310 50 I C 0.260 176.284 176.117 -0.156 0.000 1.063 50 I CA -1.090 60.116 61.300 -0.156 0.000 1.033 50 I CB 1.959 39.878 38.000 -0.135 0.000 1.230 50 I HN 0.538 nan 8.210 nan 0.000 0.447 51 G N 1.269 109.998 108.800 -0.119 0.000 2.568 51 G HA2 0.535 4.497 3.960 0.004 0.000 0.293 51 G HA3 0.535 4.497 3.960 0.004 0.000 0.293 51 G C -1.830 173.006 174.900 -0.106 0.000 1.347 51 G CA -1.211 43.823 45.100 -0.109 0.000 1.039 51 G HN 0.615 nan 8.290 nan 0.000 0.523 52 P HA -0.019 nan 4.420 nan 0.000 0.237 52 P C 0.973 178.215 177.300 -0.096 0.000 1.178 52 P CA 0.713 63.757 63.100 -0.094 0.000 0.766 52 P CB 0.333 31.983 31.700 -0.082 0.000 0.876 53 E N -0.445 119.701 120.200 -0.091 0.000 2.511 53 E HA -0.045 4.307 4.350 0.004 0.000 0.196 53 E C 0.071 176.604 176.600 -0.112 0.000 1.066 53 E CA 0.113 56.457 56.400 -0.092 0.000 0.871 53 E CB -0.698 28.958 29.700 -0.074 0.000 0.863 53 E HN 0.102 nan 8.360 nan 0.000 0.520 54 N N 2.207 120.838 118.700 -0.115 0.000 2.501 54 N HA 0.142 4.884 4.740 0.004 0.000 0.245 54 N C -1.880 173.526 175.510 -0.173 0.000 0.974 54 N CA -1.838 51.141 53.050 -0.120 0.000 0.941 54 N CB 1.711 40.161 38.487 -0.062 0.000 1.122 54 N HN -0.075 nan 8.380 nan 0.000 0.507 55 P HA 0.077 nan 4.420 nan 0.000 0.251 55 P C -0.393 176.717 177.300 -0.315 0.000 1.223 55 P CA 0.229 63.122 63.100 -0.346 0.000 0.796 55 P CB 0.231 31.677 31.700 -0.423 0.000 1.068 56 Y N 0.753 121.056 120.300 0.006 0.000 2.300 56 Y HA 0.490 5.042 4.550 0.004 0.000 0.328 56 Y C 1.175 177.106 175.900 0.051 0.000 1.270 56 Y CA -0.351 57.777 58.100 0.046 0.000 1.352 56 Y CB 0.463 38.971 38.460 0.080 0.000 1.286 56 Y HN -0.091 nan 8.280 nan 0.000 0.536 57 N N -0.532 118.332 118.700 0.272 0.000 2.647 57 N HA 0.205 4.947 4.740 0.004 0.000 0.259 57 N C -1.999 173.637 175.510 0.210 0.000 1.098 57 N CA -0.276 52.895 53.050 0.202 0.000 0.984 57 N CB 1.796 40.356 38.487 0.123 0.000 1.683 57 N HN 0.648 nan 8.380 nan 0.000 0.501 58 T N 2.718 117.409 114.554 0.228 0.000 2.856 58 T HA 0.532 4.884 4.350 0.004 0.000 0.283 58 T C -2.738 172.011 174.700 0.081 0.000 1.008 58 T CA -1.100 61.106 62.100 0.176 0.000 0.997 58 T CB 2.049 71.040 68.868 0.205 0.000 0.992 58 T HN 0.307 nan 8.240 nan 0.000 0.454 59 P HA 0.304 nan 4.420 nan 0.000 0.276 59 P C -0.681 176.396 177.300 -0.371 0.000 1.230 59 P CA -0.488 62.522 63.100 -0.150 0.000 0.776 59 P CB 0.550 32.237 31.700 -0.023 0.000 0.888 60 V N 0.479 120.054 119.914 -0.566 0.000 2.994 60 V HA 0.751 4.874 4.120 0.004 0.000 0.318 60 V C -0.699 174.873 176.094 -0.869 0.000 1.085 60 V CA -0.759 61.216 62.300 -0.541 0.000 0.998 60 V CB 1.469 33.072 31.823 -0.367 0.000 1.063 60 V HN 0.325 nan 8.190 nan 0.000 0.447 61 F N -0.452 119.446 119.950 -0.087 0.000 2.686 61 F HA 0.831 5.360 4.527 0.003 0.000 0.311 61 F C 0.015 175.749 175.800 -0.109 0.000 1.128 61 F CA -0.447 57.490 58.000 -0.103 0.000 0.946 61 F CB 2.035 40.951 39.000 -0.140 0.000 1.336 61 F HN 0.847 nan 8.300 nan 0.000 0.457 62 A N 2.319 125.192 122.820 0.088 0.000 2.304 62 A HA 0.862 5.184 4.320 0.004 0.000 0.314 62 A C -0.767 176.921 177.584 0.173 0.000 1.187 62 A CA -0.541 51.532 52.037 0.060 0.000 0.810 62 A CB 0.492 19.387 19.000 -0.176 0.000 1.183 62 A HN 0.742 nan 8.150 nan 0.000 0.487 63 I N -1.307 119.406 120.570 0.237 0.000 3.237 63 I HA 0.885 5.058 4.170 0.004 0.000 0.308 63 I C -0.491 175.755 176.117 0.216 0.000 1.093 63 I CA -1.295 60.120 61.300 0.192 0.000 1.001 63 I CB 1.861 39.938 38.000 0.129 0.000 1.245 63 I HN 0.376 nan 8.210 nan 0.000 0.485 64 K N 1.983 122.384 120.400 0.002 0.000 2.244 64 K HA 0.434 4.756 4.320 0.004 0.000 0.260 64 K C -1.014 175.486 176.600 -0.166 0.000 0.951 64 K CA -0.500 55.658 56.287 -0.215 0.000 0.826 64 K CB 1.456 33.722 32.500 -0.390 0.000 1.108 64 K HN 0.548 nan 8.250 nan 0.000 0.433 65 K N 2.302 122.587 120.400 -0.191 0.000 2.295 65 K HA 0.069 4.391 4.320 0.004 0.000 0.270 65 K C -0.316 176.190 176.600 -0.157 0.000 1.011 65 K CA -0.426 55.763 56.287 -0.164 0.000 0.953 65 K CB 0.567 32.978 32.500 -0.148 0.000 0.956 65 K HN 0.336 nan 8.250 nan 0.000 0.477 66 K N 2.441 122.759 120.400 -0.137 0.000 2.339 66 K HA -0.035 4.287 4.320 0.004 0.000 0.286 66 K C -0.781 175.763 176.600 -0.093 0.000 1.050 66 K CA 0.202 56.431 56.287 -0.097 0.000 0.956 66 K CB 0.298 32.758 32.500 -0.067 0.000 0.990 66 K HN 0.629 nan 8.250 nan 0.000 0.475 67 D N 2.072 122.419 120.400 -0.089 0.000 2.848 67 D HA -0.173 4.470 4.640 0.004 0.000 0.245 67 D C -1.569 174.681 176.300 -0.084 0.000 1.122 67 D CA 1.356 55.309 54.000 -0.077 0.000 0.769 67 D CB -1.116 39.650 40.800 -0.058 0.000 1.025 67 D HN 0.521 nan 8.370 nan 0.000 0.423 68 S N -1.418 114.216 115.700 -0.111 0.000 2.614 68 S HA 0.393 4.866 4.470 0.004 0.000 0.280 68 S C 0.707 175.207 174.600 -0.167 0.000 1.111 68 S CA -0.286 57.843 58.200 -0.118 0.000 0.847 68 S CB 1.241 64.373 63.200 -0.114 0.000 1.079 68 S HN 0.277 nan 8.310 nan 0.000 0.452 69 T N -0.858 113.607 114.554 -0.149 0.000 3.107 69 T HA 0.208 4.560 4.350 0.004 0.000 0.249 69 T C 0.259 174.816 174.700 -0.238 0.000 1.096 69 T CA 0.063 62.050 62.100 -0.187 0.000 1.012 69 T CB -0.111 68.698 68.868 -0.099 0.000 0.977 69 T HN 0.192 nan 8.240 nan 0.000 0.527 70 K N 1.633 121.927 120.400 -0.177 0.000 2.249 70 K HA 0.271 4.594 4.320 0.004 0.000 0.280 70 K C -0.646 175.857 176.600 -0.162 0.000 1.033 70 K CA -0.370 55.856 56.287 -0.103 0.000 0.946 70 K CB 0.760 33.236 32.500 -0.040 0.000 1.005 70 K HN 0.385 nan 8.250 nan 0.000 0.469 71 W N 1.631 122.911 121.300 -0.033 0.000 2.213 71 W HA 0.355 5.016 4.660 0.003 0.000 0.356 71 W C 0.883 177.381 176.519 -0.034 0.000 1.273 71 W CA -0.393 56.931 57.345 -0.035 0.000 1.391 71 W CB 0.656 30.097 29.460 -0.031 0.000 1.187 71 W HN 0.326 nan 8.180 nan 0.000 0.649 72 R N 2.276 122.926 120.500 0.250 0.000 2.575 72 R HA 0.230 4.572 4.340 0.004 0.000 0.293 72 R C -0.788 175.588 176.300 0.128 0.000 0.983 72 R CA -0.855 55.322 56.100 0.128 0.000 0.887 72 R CB 1.507 31.835 30.300 0.048 0.000 1.184 72 R HN 0.433 nan 8.270 nan 0.000 0.445 73 K N 4.805 125.257 120.400 0.087 0.000 2.297 73 K HA 0.164 4.486 4.320 0.004 0.000 0.286 73 K C -1.290 175.343 176.600 0.054 0.000 1.053 73 K CA -0.387 55.925 56.287 0.040 0.000 0.940 73 K CB 0.756 33.248 32.500 -0.014 0.000 1.019 73 K HN 0.424 nan 8.250 nan 0.000 0.475 74 L N 5.665 126.929 121.223 0.069 0.000 2.343 74 L HA 0.316 4.658 4.340 0.004 0.000 0.278 74 L C -1.365 175.549 176.870 0.075 0.000 0.996 74 L CA -0.597 54.313 54.840 0.117 0.000 0.831 74 L CB 1.736 43.913 42.059 0.197 0.000 1.232 74 L HN 0.301 nan 8.230 nan 0.000 0.413 75 V N 3.898 123.775 119.914 -0.061 0.000 2.394 75 V HA 0.269 4.391 4.120 0.004 0.000 0.282 75 V C -0.229 175.737 176.094 -0.214 0.000 1.031 75 V CA -0.555 61.549 62.300 -0.326 0.000 0.881 75 V CB 1.518 32.830 31.823 -0.851 0.000 0.982 75 V HN 0.701 nan 8.190 nan 0.000 0.451 76 D N 3.851 124.214 120.400 -0.062 0.000 2.608 76 D HA 0.167 4.809 4.640 0.004 0.000 0.224 76 D C 0.558 176.890 176.300 0.053 0.000 1.123 76 D CA -0.074 53.982 54.000 0.092 0.000 1.030 76 D CB -0.369 40.607 40.800 0.294 0.000 1.093 76 D HN 0.484 nan 8.370 nan 0.000 0.497 77 F N 0.907 120.960 119.950 0.171 0.000 2.703 77 F HA 0.140 4.670 4.527 0.004 0.000 0.299 77 F C 2.178 178.070 175.800 0.154 0.000 1.229 77 F CA -0.373 57.732 58.000 0.174 0.000 1.430 77 F CB 0.121 39.256 39.000 0.224 0.000 1.053 77 F HN 0.149 nan 8.300 nan 0.000 0.513 78 R N 0.384 121.031 120.500 0.245 0.000 2.083 78 R HA -0.223 4.119 4.340 0.004 0.000 0.237 78 R C 2.152 178.536 176.300 0.139 0.000 1.137 78 R CA 1.792 57.975 56.100 0.139 0.000 0.951 78 R CB -0.198 30.104 30.300 0.003 0.000 0.851 78 R HN 0.193 nan 8.270 nan 0.000 0.434 79 E N 0.669 120.957 120.200 0.147 0.000 2.072 79 E HA -0.161 4.192 4.350 0.004 0.000 0.191 79 E C 1.749 178.436 176.600 0.145 0.000 0.985 79 E CA 0.820 57.295 56.400 0.125 0.000 0.801 79 E CB -0.224 29.550 29.700 0.124 0.000 0.750 79 E HN 0.126 nan 8.360 nan 0.000 0.452 80 L N 1.057 122.412 121.223 0.221 0.000 1.994 80 L HA -0.169 4.173 4.340 0.004 0.000 0.208 80 L C 1.559 178.581 176.870 0.254 0.000 1.071 80 L CA 1.949 56.916 54.840 0.213 0.000 0.745 80 L CB -0.959 41.265 42.059 0.274 0.000 0.892 80 L HN 0.113 nan 8.230 nan 0.000 0.431 81 N N 0.103 118.981 118.700 0.297 0.000 2.192 81 N HA -0.210 4.532 4.740 0.004 0.000 0.188 81 N C 1.752 177.335 175.510 0.121 0.000 1.013 81 N CA 1.377 54.561 53.050 0.224 0.000 0.863 81 N CB -0.260 38.329 38.487 0.169 0.000 0.990 81 N HN 0.493 nan 8.380 nan 0.000 0.430 82 K N 0.457 120.917 120.400 0.100 0.000 2.228 82 K HA 0.079 4.401 4.320 0.004 0.000 0.202 82 K C 1.179 177.795 176.600 0.026 0.000 1.051 82 K CA 0.601 56.917 56.287 0.048 0.000 0.960 82 K CB 0.167 32.692 32.500 0.041 0.000 0.743 82 K HN 0.231 nan 8.250 nan 0.000 0.458 83 R N 0.292 120.815 120.500 0.038 0.000 2.388 83 R HA 0.102 4.445 4.340 0.004 0.000 0.247 83 R C -0.056 176.247 176.300 0.006 0.000 0.931 83 R CA 0.168 56.262 56.100 -0.009 0.000 1.082 83 R CB 0.550 30.818 30.300 -0.053 0.000 1.135 83 R HN -0.104 nan 8.270 nan 0.000 0.525 84 T N 2.882 117.476 114.554 0.067 0.000 2.767 84 T HA 0.088 4.440 4.350 0.004 0.000 0.288 84 T C -0.002 174.619 174.700 -0.132 0.000 0.963 84 T CA -0.574 61.591 62.100 0.108 0.000 1.019 84 T CB 1.427 70.502 68.868 0.344 0.000 0.923 84 T HN 0.272 nan 8.240 nan 0.000 0.468 85 Q N 2.702 122.344 119.800 -0.265 0.000 2.352 85 Q HA 0.008 4.350 4.340 0.004 0.000 0.326 85 Q C -0.825 174.596 176.000 -0.964 0.000 1.135 85 Q CA 0.175 55.653 55.803 -0.541 0.000 1.000 85 Q CB 0.090 28.487 28.738 -0.568 0.000 1.237 85 Q HN 0.505 nan 8.270 nan 0.000 0.409 86 D N 0.947 120.765 120.400 -0.970 0.000 2.358 86 D HA 0.292 4.934 4.640 0.004 0.000 0.244 86 D C -1.063 174.283 176.300 -1.590 0.000 1.163 86 D CA -0.023 53.297 54.000 -1.132 0.000 0.945 86 D CB 0.417 40.471 40.800 -1.243 0.000 1.152 86 D HN 0.413 nan 8.370 nan 0.000 0.451 87 F N 0.997 120.406 119.950 -0.901 0.000 2.403 87 F HA 0.431 4.960 4.527 0.004 0.000 0.355 87 F C -0.408 175.119 175.800 -0.456 0.000 1.119 87 F CA -0.734 56.891 58.000 -0.625 0.000 1.007 87 F CB 0.742 39.523 39.000 -0.366 0.000 1.194 87 F HN 0.154 nan 8.300 nan 0.000 0.443 96 H N 1.506 120.540 119.070 -0.061 0.000 2.620 96 H HA 0.446 5.004 4.556 0.004 0.000 0.313 96 H C -1.833 173.340 175.328 -0.258 0.000 1.075 96 H CA -1.097 54.769 56.048 -0.304 0.000 1.397 96 H CB 0.677 30.318 29.762 -0.202 0.000 1.446 96 H HN 0.062 nan 8.280 nan 0.000 0.493 97 P HA 0.162 nan 4.420 nan 0.000 0.262 97 P C 0.212 177.198 177.300 -0.523 0.000 1.620 97 P CA -0.271 62.540 63.100 -0.482 0.000 1.089 97 P CB 0.878 32.345 31.700 -0.388 0.000 1.601 98 A N 3.758 126.410 122.820 -0.281 0.000 2.093 98 A HA -0.138 4.184 4.320 0.004 0.000 0.222 98 A C 2.197 179.670 177.584 -0.185 0.000 1.162 98 A CA 1.997 53.931 52.037 -0.171 0.000 0.655 98 A CB -1.240 17.724 19.000 -0.061 0.000 0.805 98 A HN 0.528 nan 8.150 nan 0.000 0.461 99 G N -0.277 108.414 108.800 -0.182 0.000 2.408 99 G HA2 -0.102 3.861 3.960 0.004 0.000 0.217 99 G HA3 -0.102 3.861 3.960 0.004 0.000 0.217 99 G C 1.406 176.207 174.900 -0.164 0.000 1.150 99 G CA 1.008 46.022 45.100 -0.143 0.000 0.776 99 G HN 0.513 nan 8.290 nan 0.000 0.542 100 L N 1.937 123.032 121.223 -0.214 0.000 2.021 100 L HA -0.196 4.146 4.340 0.004 0.000 0.215 100 L C 2.942 179.688 176.870 -0.207 0.000 1.074 100 L CA 2.833 57.557 54.840 -0.193 0.000 0.760 100 L CB -0.541 41.371 42.059 -0.246 0.000 0.889 100 L HN 0.458 nan 8.230 nan 0.000 0.433 101 K N -0.779 119.475 120.400 -0.242 0.000 2.360 101 K HA -0.216 4.107 4.320 0.004 0.000 0.201 101 K C 1.745 178.167 176.600 -0.296 0.000 1.046 101 K CA 1.679 57.790 56.287 -0.293 0.000 0.940 101 K CB -0.441 31.906 32.500 -0.255 0.000 0.748 101 K HN 0.453 nan 8.250 nan 0.000 0.465 102 K N 0.926 121.200 120.400 -0.210 0.000 2.243 102 K HA 0.048 4.371 4.320 0.004 0.000 0.201 102 K C 0.301 176.806 176.600 -0.159 0.000 1.051 102 K CA 0.168 56.352 56.287 -0.170 0.000 0.970 102 K CB 0.136 32.564 32.500 -0.119 0.000 0.755 102 K HN 0.045 nan 8.250 nan 0.000 0.465 103 K N 1.664 121.975 120.400 -0.148 0.000 2.402 103 K HA -0.066 4.257 4.320 0.004 0.000 0.265 103 K C 0.949 177.467 176.600 -0.137 0.000 0.978 103 K CA 0.549 56.769 56.287 -0.111 0.000 0.913 103 K CB 0.310 32.765 32.500 -0.075 0.000 0.954 103 K HN 0.014 nan 8.250 nan 0.000 0.511 104 K N 0.352 120.693 120.400 -0.097 0.000 2.098 104 K HA 0.036 4.358 4.320 0.004 0.000 0.203 104 K C 0.289 176.854 176.600 -0.058 0.000 1.051 104 K CA 0.729 56.966 56.287 -0.082 0.000 0.957 104 K CB 0.269 32.733 32.500 -0.060 0.000 0.738 104 K HN 0.309 nan 8.250 nan 0.000 0.447 105 S N 0.759 116.368 115.700 -0.152 0.000 2.561 105 S HA 0.368 4.840 4.470 0.004 0.000 0.303 105 S C -1.024 173.426 174.600 -0.250 0.000 1.110 105 S CA -0.745 57.263 58.200 -0.321 0.000 1.034 105 S CB 2.121 64.884 63.200 -0.728 0.000 1.010 105 S HN -0.127 nan 8.310 nan 0.000 0.482 106 V N 3.651 123.485 119.914 -0.133 0.000 2.378 106 V HA 0.509 4.631 4.120 0.004 0.000 0.288 106 V C 0.081 176.281 176.094 0.176 0.000 1.016 106 V CA -0.534 61.819 62.300 0.089 0.000 0.840 106 V CB 1.651 33.545 31.823 0.119 0.000 0.994 106 V HN 0.825 nan 8.190 nan 0.000 0.431 107 T N 4.144 118.876 114.554 0.297 0.000 2.895 107 T HA 0.645 4.997 4.350 0.004 0.000 0.283 107 T C -0.346 174.477 174.700 0.205 0.000 1.014 107 T CA -0.397 61.867 62.100 0.273 0.000 1.037 107 T CB 1.897 70.956 68.868 0.318 0.000 1.006 107 T HN 0.371 nan 8.240 nan 0.000 0.468 108 V N 3.873 123.885 119.914 0.164 0.000 2.448 108 V HA 0.513 4.635 4.120 0.004 0.000 0.295 108 V C -0.810 175.245 176.094 -0.064 0.000 1.025 108 V CA -0.850 61.430 62.300 -0.032 0.000 0.859 108 V CB 1.320 33.139 31.823 -0.008 0.000 0.988 108 V HN 0.556 nan 8.190 nan 0.000 0.431 109 L N 3.346 124.483 121.223 -0.144 0.000 2.334 109 L HA 0.585 4.927 4.340 0.004 0.000 0.273 109 L C -0.240 176.495 176.870 -0.225 0.000 1.013 109 L CA -0.225 54.531 54.840 -0.141 0.000 0.816 109 L CB 1.704 43.694 42.059 -0.114 0.000 1.278 109 L HN 0.667 nan 8.230 nan 0.000 0.431 110 D N 0.974 121.230 120.400 -0.240 0.000 2.456 110 D HA 0.269 4.912 4.640 0.004 0.000 0.219 110 D C 0.335 176.469 176.300 -0.277 0.000 1.126 110 D CA -0.238 53.605 54.000 -0.262 0.000 0.890 110 D CB 0.853 41.489 40.800 -0.273 0.000 1.025 110 D HN 0.252 nan 8.370 nan 0.000 0.511 111 V N 2.197 121.930 119.914 -0.303 0.000 3.252 111 V HA 0.430 4.553 4.120 0.004 0.000 0.350 111 V C 1.695 177.438 176.094 -0.585 0.000 1.329 111 V CA 0.173 62.245 62.300 -0.380 0.000 1.258 111 V CB 0.209 31.829 31.823 -0.338 0.000 1.208 111 V HN 0.424 nan 8.190 nan 0.000 0.462 112 G N 0.878 109.368 108.800 -0.518 0.000 2.418 112 G HA2 -0.207 3.755 3.960 0.004 0.000 0.217 112 G HA3 -0.207 3.755 3.960 0.004 0.000 0.217 112 G C 0.997 175.412 174.900 -0.807 0.000 1.158 112 G CA 1.068 45.792 45.100 -0.627 0.000 0.771 112 G HN 0.537 nan 8.290 nan 0.000 0.545 113 D N 1.006 121.008 120.400 -0.664 0.000 2.354 113 D HA 0.013 4.656 4.640 0.004 0.000 0.216 113 D C 2.579 178.586 176.300 -0.487 0.000 0.970 113 D CA 0.804 54.424 54.000 -0.633 0.000 0.905 113 D CB -0.229 40.373 40.800 -0.331 0.000 0.903 113 D HN 0.334 nan 8.370 nan 0.000 0.508 114 A N 0.543 122.958 122.820 -0.674 0.000 1.865 114 A HA -0.245 4.078 4.320 0.004 0.000 0.217 114 A C 1.777 178.961 177.584 -0.667 0.000 1.191 114 A CA 1.162 52.734 52.037 -0.775 0.000 0.623 114 A CB -1.048 17.173 19.000 -1.298 0.000 0.826 114 A HN 0.208 nan 8.150 nan 0.000 0.444 115 Y N -1.031 118.920 120.300 -0.582 0.000 2.256 115 Y HA -0.154 4.398 4.550 0.004 0.000 0.288 115 Y C 1.949 177.946 175.900 0.162 0.000 1.155 115 Y CA 0.231 58.192 58.100 -0.232 0.000 1.203 115 Y CB -1.083 37.293 38.460 -0.141 0.000 0.980 115 Y HN 0.317 nan 8.280 nan 0.000 0.530 116 F N 0.174 120.188 119.950 0.107 0.000 2.605 116 F HA -0.098 4.431 4.527 0.004 0.000 0.296 116 F C 1.566 177.434 175.800 0.114 0.000 1.146 116 F CA 0.711 58.784 58.000 0.122 0.000 1.478 116 F CB -1.258 37.790 39.000 0.081 0.000 1.107 116 F HN 0.054 nan 8.300 nan 0.000 0.600 117 S N -1.223 114.662 115.700 0.308 0.000 2.581 117 S HA 0.513 4.986 4.470 0.004 0.000 0.245 117 S C -0.383 174.372 174.600 0.258 0.000 1.115 117 S CA -0.364 57.981 58.200 0.242 0.000 1.093 117 S CB -0.179 63.154 63.200 0.221 0.000 0.853 117 S HN -0.145 nan 8.310 nan 0.000 0.479 118 V N 2.466 122.538 119.914 0.264 0.000 2.624 118 V HA 0.461 4.584 4.120 0.004 0.000 0.294 118 V C -2.641 173.569 176.094 0.192 0.000 1.077 118 V CA -1.831 60.613 62.300 0.241 0.000 0.905 118 V CB 2.136 34.152 31.823 0.321 0.000 1.025 118 V HN 0.229 nan 8.190 nan 0.000 0.440 119 P HA 0.194 nan 4.420 nan 0.000 0.269 119 P C -0.828 176.539 177.300 0.112 0.000 1.215 119 P CA -0.200 62.970 63.100 0.117 0.000 0.780 119 P CB 1.739 33.492 31.700 0.090 0.000 0.898 120 L N 2.256 123.540 121.223 0.101 0.000 2.295 120 L HA 0.383 4.725 4.340 0.004 0.000 0.285 120 L C -0.064 176.853 176.870 0.078 0.000 1.035 120 L CA -0.612 54.276 54.840 0.080 0.000 0.806 120 L CB 0.535 42.628 42.059 0.057 0.000 1.214 120 L HN 0.270 nan 8.230 nan 0.000 0.426 121 D N 2.774 123.223 120.400 0.081 0.000 2.662 121 D HA -0.134 4.508 4.640 0.004 0.000 0.237 121 D C 1.132 177.495 176.300 0.104 0.000 1.154 121 D CA 0.791 54.848 54.000 0.095 0.000 0.861 121 D CB 0.808 41.677 40.800 0.116 0.000 1.146 121 D HN 0.740 nan 8.370 nan 0.000 0.518 122 E N 2.389 122.633 120.200 0.073 0.000 2.136 122 E HA -0.262 4.090 4.350 0.004 0.000 0.202 122 E C 1.137 177.760 176.600 0.040 0.000 1.019 122 E CA 1.732 58.161 56.400 0.049 0.000 0.819 122 E CB 0.119 29.840 29.700 0.034 0.000 0.739 122 E HN 0.574 nan 8.360 nan 0.000 0.458 123 D N -1.259 119.180 120.400 0.066 0.000 2.219 123 D HA -0.130 4.513 4.640 0.004 0.000 0.205 123 D C 1.530 177.851 176.300 0.035 0.000 0.970 123 D CA 0.573 54.601 54.000 0.047 0.000 0.851 123 D CB -0.082 40.770 40.800 0.086 0.000 0.943 123 D HN 0.187 nan 8.370 nan 0.000 0.488 124 F N 1.675 121.612 119.950 -0.023 0.000 2.293 124 F HA 0.020 4.549 4.527 0.004 0.000 0.297 124 F C 2.257 177.975 175.800 -0.136 0.000 1.089 124 F CA 0.586 58.590 58.000 0.006 0.000 1.377 124 F CB 0.105 39.089 39.000 -0.027 0.000 1.051 124 F HN -0.239 nan 8.300 nan 0.000 0.511 125 R N 0.951 121.447 120.500 -0.006 0.000 2.165 125 R HA -0.287 4.055 4.340 0.004 0.000 0.254 125 R C 2.227 178.424 176.300 -0.171 0.000 1.153 125 R CA 2.324 58.394 56.100 -0.050 0.000 0.971 125 R CB -0.766 29.533 30.300 -0.001 0.000 0.878 125 R HN 0.409 nan 8.270 nan 0.000 0.449 126 K N -0.248 119.951 120.400 -0.334 0.000 2.152 126 K HA -0.198 4.124 4.320 0.004 0.000 0.206 126 K C 1.348 177.713 176.600 -0.392 0.000 1.048 126 K CA 1.759 57.832 56.287 -0.356 0.000 0.933 126 K CB -0.375 31.866 32.500 -0.433 0.000 0.721 126 K HN 0.242 nan 8.250 nan 0.000 0.447 127 Y N 2.535 122.589 120.300 -0.410 0.000 2.509 127 Y HA -0.059 4.493 4.550 0.004 0.000 0.293 127 Y C 2.391 178.145 175.900 -0.244 0.000 1.133 127 Y CA 1.203 58.970 58.100 -0.555 0.000 1.283 127 Y CB -0.576 37.261 38.460 -1.039 0.000 1.001 127 Y HN 0.324 nan 8.280 nan 0.000 0.555 128 T N -1.983 112.565 114.554 -0.009 0.000 3.252 128 T HA 0.388 4.740 4.350 0.004 0.000 0.250 128 T C 0.871 175.846 174.700 0.459 0.000 1.123 128 T CA 0.051 62.303 62.100 0.253 0.000 1.006 128 T CB -0.768 68.242 68.868 0.236 0.000 0.992 128 T HN 0.215 nan 8.240 nan 0.000 0.547 129 A N 1.730 124.708 122.820 0.262 0.000 2.540 129 A HA 0.523 4.845 4.320 0.004 0.000 0.239 129 A C -0.025 177.736 177.584 0.296 0.000 1.061 129 A CA -0.396 51.755 52.037 0.190 0.000 0.758 129 A CB -0.530 18.542 19.000 0.120 0.000 0.991 129 A HN 0.832 nan 8.150 nan 0.000 0.502 130 F N -0.586 119.453 119.950 0.148 0.000 2.685 130 F HA 0.838 5.367 4.527 0.004 0.000 0.315 130 F C -0.483 175.354 175.800 0.060 0.000 1.126 130 F CA -0.807 57.246 58.000 0.089 0.000 0.950 130 F CB 1.322 40.362 39.000 0.067 0.000 1.360 130 F HN 0.369 nan 8.300 nan 0.000 0.469 131 T N 2.276 116.971 114.554 0.235 0.000 2.916 131 T HA 0.571 4.924 4.350 0.004 0.000 0.298 131 T C -0.990 173.797 174.700 0.144 0.000 1.031 131 T CA -0.316 61.834 62.100 0.082 0.000 0.993 131 T CB 1.700 70.570 68.868 0.003 0.000 1.045 131 T HN 0.544 nan 8.240 nan 0.000 0.454 132 I N 6.056 126.693 120.570 0.110 0.000 2.281 132 I HA 0.263 4.435 4.170 0.004 0.000 0.293 132 I C -1.685 174.432 176.117 -0.001 0.000 1.085 132 I CA -1.984 59.364 61.300 0.080 0.000 1.257 132 I CB 0.529 38.591 38.000 0.104 0.000 1.430 132 I HN 0.364 nan 8.210 nan 0.000 0.489 133 P HA 0.108 nan 4.420 nan 0.000 0.272 133 P C -0.504 176.766 177.300 -0.050 0.000 1.254 133 P CA -0.306 62.768 63.100 -0.044 0.000 0.795 133 P CB 0.893 32.562 31.700 -0.052 0.000 1.022 134 S N -0.586 115.080 115.700 -0.056 0.000 2.568 134 S HA 0.514 4.986 4.470 0.004 0.000 0.293 134 S C 0.035 174.600 174.600 -0.059 0.000 1.089 134 S CA -0.988 57.178 58.200 -0.056 0.000 0.945 134 S CB 0.579 63.746 63.200 -0.056 0.000 1.077 134 S HN 0.277 nan 8.310 nan 0.000 0.485 135 I N 2.783 123.319 120.570 -0.056 0.000 2.752 135 I HA 0.081 4.253 4.170 0.004 0.000 0.287 135 I C 1.176 177.262 176.117 -0.052 0.000 1.188 135 I CA 0.151 61.418 61.300 -0.055 0.000 1.427 135 I CB -0.156 37.813 38.000 -0.051 0.000 1.365 135 I HN 0.998 nan 8.210 nan 0.000 0.585 136 N N 5.225 123.892 118.700 -0.054 0.000 2.677 136 N HA -0.287 4.455 4.740 0.004 0.000 0.249 136 N C 0.060 175.540 175.510 -0.050 0.000 1.073 136 N CA 1.104 54.124 53.050 -0.051 0.000 0.737 136 N CB -0.971 37.491 38.487 -0.042 0.000 0.999 136 N HN 0.808 nan 8.380 nan 0.000 0.543 137 N N -1.516 117.151 118.700 -0.055 0.000 2.696 137 N HA -0.248 4.494 4.740 0.004 0.000 0.249 137 N C 0.102 175.584 175.510 -0.048 0.000 1.090 137 N CA 1.275 54.293 53.050 -0.053 0.000 0.716 137 N CB -1.114 37.341 38.487 -0.053 0.000 1.020 137 N HN 0.724 nan 8.380 nan 0.000 0.548 138 E N -0.305 119.868 120.200 -0.046 0.000 2.427 138 E HA -0.018 4.334 4.350 0.004 0.000 0.196 138 E C 0.572 177.145 176.600 -0.044 0.000 1.028 138 E CA 0.956 57.331 56.400 -0.042 0.000 0.864 138 E CB 0.300 29.977 29.700 -0.038 0.000 0.813 138 E HN 0.603 nan 8.360 nan 0.000 0.514 139 T N -3.767 110.757 114.554 -0.050 0.000 2.883 139 T HA 0.253 4.605 4.350 0.004 0.000 0.301 139 T C -2.374 172.289 174.700 -0.061 0.000 1.158 139 T CA -1.754 60.313 62.100 -0.054 0.000 1.007 139 T CB 1.530 70.365 68.868 -0.055 0.000 1.186 139 T HN -0.341 nan 8.240 nan 0.000 0.499 140 P HA 0.118 nan 4.420 nan 0.000 0.217 140 P C 0.835 178.086 177.300 -0.081 0.000 1.151 140 P CA 2.122 65.177 63.100 -0.075 0.000 0.849 140 P CB -0.431 31.218 31.700 -0.084 0.000 0.787 141 G N -1.260 107.488 108.800 -0.086 0.000 2.617 141 G HA2 -0.097 3.865 3.960 0.004 0.000 0.686 141 G HA3 -0.097 3.865 3.960 0.004 0.000 0.686 141 G C -0.948 173.877 174.900 -0.125 0.000 1.214 141 G CA -0.904 44.144 45.100 -0.087 0.000 0.796 141 G HN 0.115 nan 8.290 nan 0.000 0.654 142 I N 2.243 122.736 120.570 -0.130 0.000 2.312 142 I HA 0.389 4.562 4.170 0.004 0.000 0.290 142 I C 0.682 176.604 176.117 -0.325 0.000 1.008 142 I CA -0.764 60.392 61.300 -0.241 0.000 1.226 142 I CB 1.185 39.073 38.000 -0.187 0.000 1.371 142 I HN 0.280 nan 8.210 nan 0.000 0.468 143 R N 6.116 126.346 120.500 -0.450 0.000 2.407 143 R HA 0.625 4.967 4.340 0.004 0.000 0.303 143 R C -1.366 174.521 176.300 -0.689 0.000 0.981 143 R CA -0.689 55.140 56.100 -0.452 0.000 0.905 143 R CB 1.857 31.982 30.300 -0.291 0.000 1.099 143 R HN 0.435 nan 8.270 nan 0.000 0.459 144 Y N -0.179 119.744 120.300 -0.628 0.000 2.689 144 Y HA 0.275 4.827 4.550 0.003 0.000 0.333 144 Y C -0.142 175.416 175.900 -0.570 0.000 1.190 144 Y CA -0.887 56.830 58.100 -0.638 0.000 1.063 144 Y CB 2.074 40.011 38.460 -0.870 0.000 1.294 144 Y HN 0.489 nan 8.280 nan 0.000 0.466 145 Q N -0.529 119.223 119.800 -0.082 0.000 2.482 145 Q HA 0.529 4.871 4.340 0.004 0.000 0.286 145 Q C -2.219 173.852 176.000 0.118 0.000 1.007 145 Q CA -1.105 54.742 55.803 0.073 0.000 0.801 145 Q CB 2.140 30.902 28.738 0.039 0.000 1.455 145 Q HN 0.594 nan 8.270 nan 0.000 0.398 146 Y N 0.964 121.343 120.300 0.131 0.000 2.307 146 Y HA 0.263 4.816 4.550 0.004 0.000 0.324 146 Y C 0.609 176.529 175.900 0.033 0.000 1.238 146 Y CA 0.287 58.443 58.100 0.094 0.000 1.280 146 Y CB 1.364 39.895 38.460 0.119 0.000 1.248 146 Y HN 0.791 nan 8.280 nan 0.000 0.508 147 N N -0.196 118.612 118.700 0.179 0.000 2.460 147 N HA 0.098 4.840 4.740 0.004 0.000 0.193 147 N C -0.292 175.298 175.510 0.133 0.000 1.080 147 N CA 0.132 53.245 53.050 0.106 0.000 0.869 147 N CB 0.695 39.210 38.487 0.046 0.000 1.201 147 N HN 0.371 nan 8.380 nan 0.000 0.457 148 V N -0.864 119.164 119.914 0.190 0.000 3.406 148 V HA 0.440 4.562 4.120 0.004 0.000 0.305 148 V C 0.055 176.291 176.094 0.237 0.000 1.136 148 V CA -1.139 61.286 62.300 0.208 0.000 1.011 148 V CB 0.805 32.755 31.823 0.212 0.000 1.221 148 V HN -0.039 nan 8.190 nan 0.000 0.454 149 L N 3.215 124.583 121.223 0.241 0.000 2.477 149 L HA 0.334 4.676 4.340 0.004 0.000 0.272 149 L C -2.110 174.868 176.870 0.180 0.000 1.157 149 L CA -1.159 53.780 54.840 0.165 0.000 0.889 149 L CB 0.781 42.914 42.059 0.123 0.000 1.158 149 L HN 0.597 nan 8.230 nan 0.000 0.473 150 P HA 0.151 nan 4.420 nan 0.000 0.292 150 P C -1.347 175.993 177.300 0.066 0.000 1.287 150 P CA -0.731 62.138 63.100 -0.385 0.000 0.800 150 P CB 0.965 31.922 31.700 -1.240 0.000 0.945 151 Q N 1.534 121.519 119.800 0.308 0.000 2.289 151 Q HA 0.376 4.718 4.340 0.004 0.000 0.273 151 Q C 1.156 177.382 176.000 0.376 0.000 1.029 151 Q CA 0.423 56.418 55.803 0.320 0.000 0.896 151 Q CB -0.081 28.769 28.738 0.186 0.000 1.182 151 Q HN 0.872 nan 8.270 nan 0.000 0.385 152 G N 1.847 110.852 108.800 0.342 0.000 2.232 152 G HA2 -0.252 3.710 3.960 0.004 0.000 0.226 152 G HA3 -0.252 3.710 3.960 0.004 0.000 0.226 152 G C -0.613 174.558 174.900 0.451 0.000 0.996 152 G CA -0.311 45.046 45.100 0.428 0.000 0.626 152 G HN 0.672 nan 8.290 nan 0.000 0.509 153 W N 3.521 124.833 121.300 0.020 0.000 2.287 153 W HA 0.572 5.234 4.660 0.003 0.000 0.313 153 W C 1.554 177.945 176.519 -0.213 0.000 1.267 153 W CA -0.485 56.697 57.345 -0.272 0.000 1.201 153 W CB 0.968 30.051 29.460 -0.629 0.000 1.196 153 W HN 0.261 nan 8.180 nan 0.000 0.536 154 K N 3.817 123.914 120.400 -0.505 0.000 2.152 154 K HA -0.122 4.201 4.320 0.004 0.000 0.206 154 K C 1.719 177.656 176.600 -1.105 0.000 1.048 154 K CA 1.858 57.790 56.287 -0.591 0.000 0.933 154 K CB -0.586 31.723 32.500 -0.319 0.000 0.721 154 K HN 0.678 nan 8.250 nan 0.000 0.447 155 G N 0.913 108.360 108.800 -2.254 0.000 2.446 155 G HA2 -0.270 3.692 3.960 0.004 0.000 0.217 155 G HA3 -0.270 3.692 3.960 0.004 0.000 0.217 155 G C 1.464 175.372 174.900 -1.654 0.000 1.168 155 G CA 0.989 44.487 45.100 -2.671 0.000 0.771 155 G HN 0.392 nan 8.290 nan 0.000 0.551 156 S N 1.994 116.978 115.700 -1.194 0.000 2.378 156 S HA -0.154 4.318 4.470 0.004 0.000 0.229 156 S C 0.280 174.358 174.600 -0.870 0.000 1.052 156 S CA 2.009 59.633 58.200 -0.959 0.000 1.084 156 S CB -1.116 61.261 63.200 -1.372 0.000 0.950 156 S HN 0.344 nan 8.310 nan 0.000 0.440 157 P HA -0.103 nan 4.420 nan 0.000 0.214 157 P C 1.602 178.786 177.300 -0.194 0.000 1.163 157 P CA 1.639 64.637 63.100 -0.169 0.000 0.889 157 P CB -0.197 31.396 31.700 -0.178 0.000 0.790 158 A N -0.105 122.441 122.820 -0.458 0.000 1.848 158 A HA -0.255 4.068 4.320 0.004 0.000 0.217 158 A C 2.234 179.619 177.584 -0.332 0.000 1.220 158 A CA 2.243 53.994 52.037 -0.477 0.000 0.645 158 A CB -1.820 16.580 19.000 -0.999 0.000 0.842 158 A HN 0.088 nan 8.150 nan 0.000 0.451 159 I N -2.132 118.185 120.570 -0.422 0.000 2.236 159 I HA -0.273 3.899 4.170 0.004 0.000 0.249 159 I C 2.268 178.355 176.117 -0.050 0.000 1.102 159 I CA 1.866 63.040 61.300 -0.210 0.000 1.365 159 I CB -0.314 37.575 38.000 -0.186 0.000 1.051 159 I HN 0.441 nan 8.210 nan 0.000 0.420 160 F N 1.225 121.098 119.950 -0.128 0.000 2.811 160 F HA -0.065 4.464 4.527 0.004 0.000 0.301 160 F C 2.246 178.036 175.800 -0.017 0.000 1.151 160 F CA 0.293 58.297 58.000 0.007 0.000 1.412 160 F CB -0.091 39.040 39.000 0.219 0.000 1.113 160 F HN 0.002 nan 8.300 nan 0.000 0.579 161 Q N 0.476 120.279 119.800 0.005 0.000 2.014 161 Q HA -0.200 4.142 4.340 0.004 0.000 0.207 161 Q C 2.277 178.199 176.000 -0.131 0.000 0.993 161 Q CA 2.678 58.461 55.803 -0.033 0.000 0.850 161 Q CB -0.761 27.947 28.738 -0.051 0.000 0.916 161 Q HN 0.342 nan 8.270 nan 0.000 0.417 162 S N -0.234 115.369 115.700 -0.160 0.000 2.414 162 S HA -0.242 4.231 4.470 0.004 0.000 0.225 162 S C 1.982 176.408 174.600 -0.290 0.000 1.041 162 S CA 1.523 59.617 58.200 -0.177 0.000 1.114 162 S CB -1.134 61.979 63.200 -0.145 0.000 1.064 162 S HN 0.551 nan 8.310 nan 0.000 0.420 163 S N 0.329 115.756 115.700 -0.455 0.000 2.441 163 S HA -0.181 4.292 4.470 0.004 0.000 0.242 163 S C 1.748 175.930 174.600 -0.697 0.000 1.018 163 S CA 1.501 59.322 58.200 -0.632 0.000 0.988 163 S CB -0.345 62.302 63.200 -0.922 0.000 0.778 163 S HN 0.366 nan 8.310 nan 0.000 0.498 164 M N 0.913 120.156 119.600 -0.595 0.000 2.134 164 M HA 0.024 4.506 4.480 0.004 0.000 0.262 164 M C 2.063 178.251 176.300 -0.186 0.000 1.076 164 M CA 1.887 57.044 55.300 -0.239 0.000 1.143 164 M CB -1.264 31.375 32.600 0.065 0.000 1.346 164 M HN 0.162 nan 8.290 nan 0.000 0.421 165 T N 0.911 115.377 114.554 -0.147 0.000 2.720 165 T HA -0.174 4.178 4.350 0.004 0.000 0.268 165 T C 1.811 176.429 174.700 -0.137 0.000 1.037 165 T CA 1.608 63.649 62.100 -0.099 0.000 1.144 165 T CB -0.216 68.614 68.868 -0.063 0.000 0.864 165 T HN 0.388 nan 8.240 nan 0.000 0.444 166 K N 0.680 120.963 120.400 -0.195 0.000 1.969 166 K HA -0.095 4.228 4.320 0.004 0.000 0.223 166 K C 2.185 178.581 176.600 -0.341 0.000 1.048 166 K CA 1.768 57.931 56.287 -0.207 0.000 0.983 166 K CB -0.615 31.746 32.500 -0.232 0.000 0.738 166 K HN 0.269 nan 8.250 nan 0.000 0.446 167 I N 1.358 121.529 120.570 -0.664 0.000 2.231 167 I HA -0.371 3.802 4.170 0.004 0.000 0.251 167 I C 2.192 178.032 176.117 -0.460 0.000 1.076 167 I CA 1.518 62.121 61.300 -1.161 0.000 1.347 167 I CB -0.445 36.989 38.000 -0.943 0.000 1.038 167 I HN 0.246 nan 8.210 nan 0.000 0.429 168 L N -0.028 121.078 121.223 -0.195 0.000 2.307 168 L HA -0.088 4.254 4.340 0.004 0.000 0.211 168 L C 2.533 179.426 176.870 0.039 0.000 1.099 168 L CA 0.596 55.418 54.840 -0.030 0.000 0.816 168 L CB -0.552 41.485 42.059 -0.036 0.000 0.952 168 L HN 0.270 nan 8.230 nan 0.000 0.455 169 E N 0.993 121.202 120.200 0.015 0.000 2.147 169 E HA -0.212 4.140 4.350 0.004 0.000 0.199 169 E C -0.787 175.876 176.600 0.105 0.000 1.005 169 E CA 1.526 57.958 56.400 0.053 0.000 0.810 169 E CB -2.107 27.613 29.700 0.033 0.000 0.736 169 E HN 0.355 nan 8.360 nan 0.000 0.460 170 P HA -0.152 nan 4.420 nan 0.000 0.213 170 P C 1.481 178.875 177.300 0.156 0.000 1.170 170 P CA 1.160 64.385 63.100 0.210 0.000 0.889 170 P CB -0.260 31.675 31.700 0.391 0.000 0.782 171 F N 1.194 121.112 119.950 -0.053 0.000 2.095 171 F HA -0.175 4.354 4.527 0.004 0.000 0.298 171 F C 2.757 178.514 175.800 -0.072 0.000 1.104 171 F CA 1.648 59.550 58.000 -0.163 0.000 1.232 171 F CB -0.419 38.344 39.000 -0.395 0.000 0.987 171 F HN -0.272 nan 8.300 nan 0.000 0.475 172 R N 0.263 120.892 120.500 0.216 0.000 2.113 172 R HA -0.225 4.117 4.340 0.004 0.000 0.244 172 R C 2.125 178.466 176.300 0.068 0.000 1.142 172 R CA 2.230 58.411 56.100 0.135 0.000 0.953 172 R CB -0.412 29.942 30.300 0.091 0.000 0.860 172 R HN 0.323 nan 8.270 nan 0.000 0.438 173 K N -0.177 120.253 120.400 0.048 0.000 2.116 173 K HA -0.142 4.180 4.320 0.004 0.000 0.203 173 K C 2.161 178.750 176.600 -0.019 0.000 1.052 173 K CA 0.945 57.243 56.287 0.019 0.000 0.952 173 K CB -0.032 32.484 32.500 0.028 0.000 0.729 173 K HN 0.002 nan 8.250 nan 0.000 0.446 174 Q N 1.652 121.418 119.800 -0.057 0.000 2.119 174 Q HA -0.071 4.271 4.340 0.004 0.000 0.201 174 Q C -0.173 175.713 176.000 -0.190 0.000 0.972 174 Q CA 1.524 57.241 55.803 -0.142 0.000 0.847 174 Q CB 0.188 28.785 28.738 -0.234 0.000 0.903 174 Q HN 0.171 nan 8.270 nan 0.000 0.433 175 N N -0.497 118.090 118.700 -0.188 0.000 2.679 175 N HA 0.239 4.981 4.740 0.004 0.000 0.302 175 N C -2.466 173.043 175.510 -0.002 0.000 1.941 175 N CA -0.981 51.991 53.050 -0.130 0.000 0.875 175 N CB 1.454 39.807 38.487 -0.222 0.000 1.278 175 N HN 0.093 nan 8.380 nan 0.000 0.490 176 P HA -0.134 nan 4.420 nan 0.000 0.226 176 P C 0.513 177.829 177.300 0.026 0.000 1.146 176 P CA 1.019 64.132 63.100 0.022 0.000 0.773 176 P CB 0.131 31.836 31.700 0.009 0.000 0.772 177 D N -1.342 119.072 120.400 0.023 0.000 2.363 177 D HA -0.041 4.601 4.640 0.004 0.000 0.226 177 D C 0.516 176.846 176.300 0.051 0.000 1.020 177 D CA 0.324 54.340 54.000 0.027 0.000 0.892 177 D CB -0.126 40.686 40.800 0.020 0.000 0.900 177 D HN 0.215 nan 8.370 nan 0.000 0.531 178 I N 1.120 121.735 120.570 0.075 0.000 2.377 178 I HA 0.145 4.317 4.170 0.004 0.000 0.293 178 I C -0.457 175.718 176.117 0.096 0.000 0.987 178 I CA -0.939 60.428 61.300 0.111 0.000 1.185 178 I CB 2.400 40.506 38.000 0.177 0.000 1.341 178 I HN -0.294 nan 8.210 nan 0.000 0.455 179 V N 7.537 127.502 119.914 0.085 0.000 2.472 179 V HA 0.463 4.585 4.120 0.004 0.000 0.290 179 V C -0.009 176.148 176.094 0.106 0.000 1.037 179 V CA -0.502 61.837 62.300 0.065 0.000 0.908 179 V CB 1.612 33.445 31.823 0.017 0.000 0.985 179 V HN 0.452 nan 8.190 nan 0.000 0.454 180 I N 4.785 125.423 120.570 0.113 0.000 2.439 180 I HA 0.431 4.603 4.170 0.004 0.000 0.285 180 I C -1.312 174.953 176.117 0.245 0.000 1.021 180 I CA -0.492 60.900 61.300 0.153 0.000 1.091 180 I CB 1.703 39.756 38.000 0.089 0.000 1.242 180 I HN 0.663 nan 8.210 nan 0.000 0.439 181 Y N 6.591 126.986 120.300 0.158 0.000 2.376 181 Y HA 0.435 4.987 4.550 0.004 0.000 0.340 181 Y C -0.561 175.533 175.900 0.324 0.000 0.965 181 Y CA -0.745 57.480 58.100 0.208 0.000 1.078 181 Y CB 1.789 40.364 38.460 0.192 0.000 1.193 181 Y HN 0.542 nan 8.280 nan 0.000 0.452 182 Q N 5.410 125.228 119.800 0.030 0.000 2.282 182 Q HA 0.340 4.682 4.340 0.004 0.000 0.260 182 Q C -2.330 173.477 176.000 -0.321 0.000 0.964 182 Q CA -0.791 54.971 55.803 -0.069 0.000 0.880 182 Q CB 1.814 30.560 28.738 0.013 0.000 1.286 182 Q HN 0.768 nan 8.270 nan 0.000 0.445 183 Y N 6.130 126.329 120.300 -0.168 0.000 2.361 183 Y HA 0.273 4.825 4.550 0.004 0.000 0.328 183 Y C -0.157 175.810 175.900 0.112 0.000 1.044 183 Y CA -0.593 57.456 58.100 -0.085 0.000 1.085 183 Y CB 0.928 39.400 38.460 0.020 0.000 1.194 183 Y HN 0.935 nan 8.280 nan 0.000 0.438 184 M N 1.700 121.149 119.600 -0.250 0.000 7.319 184 M HA -0.398 4.085 4.480 0.004 0.000 0.311 184 M C 0.472 176.875 176.300 0.172 0.000 0.480 184 M CA 2.326 57.630 55.300 0.007 0.000 1.311 184 M CB -1.568 31.173 32.600 0.236 0.000 0.421 184 M HN 0.757 nan 8.290 nan 0.000 0.731 185 D N 0.775 121.308 120.400 0.222 0.000 2.339 185 D HA 0.181 4.823 4.640 0.004 0.000 0.217 185 D C -0.081 176.200 176.300 -0.031 0.000 1.050 185 D CA 0.392 54.428 54.000 0.060 0.000 0.856 185 D CB 0.006 40.823 40.800 0.029 0.000 0.922 185 D HN 0.342 nan 8.370 nan 0.000 0.518 186 D N 0.376 120.834 120.400 0.097 0.000 2.217 186 D HA 0.387 5.029 4.640 0.004 0.000 0.248 186 D C -0.478 175.762 176.300 -0.100 0.000 1.008 186 D CA -0.516 53.459 54.000 -0.042 0.000 0.914 186 D CB 2.262 43.081 40.800 0.033 0.000 1.182 186 D HN -0.125 nan 8.370 nan 0.000 0.451 187 L N 2.155 123.219 121.223 -0.265 0.000 2.406 187 L HA 0.301 4.644 4.340 0.004 0.000 0.272 187 L C -1.666 175.069 176.870 -0.225 0.000 0.980 187 L CA -0.628 54.130 54.840 -0.137 0.000 0.831 187 L CB 1.126 43.126 42.059 -0.100 0.000 1.253 187 L HN 0.225 nan 8.230 nan 0.000 0.406 188 Y N 4.388 124.779 120.300 0.152 0.000 2.353 188 Y HA 0.534 5.086 4.550 0.004 0.000 0.340 188 Y C 0.043 176.040 175.900 0.163 0.000 0.972 188 Y CA -0.796 57.421 58.100 0.195 0.000 1.157 188 Y CB 1.330 39.951 38.460 0.268 0.000 1.157 188 Y HN 0.216 nan 8.280 nan 0.000 0.495 189 V N 3.741 123.796 119.914 0.235 0.000 2.370 189 V HA 0.766 4.888 4.120 0.004 0.000 0.279 189 V C 0.429 176.675 176.094 0.253 0.000 1.029 189 V CA -0.567 61.848 62.300 0.190 0.000 0.870 189 V CB 1.145 33.033 31.823 0.109 0.000 0.984 189 V HN 0.925 nan 8.190 nan 0.000 0.451 190 G N 2.984 111.908 108.800 0.207 0.000 2.519 190 G HA2 0.819 4.781 3.960 0.004 0.000 0.307 190 G HA3 0.819 4.781 3.960 0.004 0.000 0.307 190 G C -0.590 174.408 174.900 0.164 0.000 1.266 190 G CA 0.130 45.336 45.100 0.177 0.000 0.970 190 G HN 1.009 nan 8.290 nan 0.000 0.481 191 S N -0.655 115.126 115.700 0.135 0.000 2.815 191 S HA 0.591 5.063 4.470 0.004 0.000 0.296 191 S C -0.999 173.624 174.600 0.038 0.000 1.224 191 S CA -0.282 57.988 58.200 0.117 0.000 0.938 191 S CB 1.574 64.911 63.200 0.229 0.000 1.285 191 S HN 0.361 nan 8.310 nan 0.000 0.549 192 D N -0.169 120.257 120.400 0.042 0.000 2.497 192 D HA 0.384 5.026 4.640 0.004 0.000 0.256 192 D C -0.405 175.909 176.300 0.022 0.000 1.273 192 D CA -0.277 53.725 54.000 0.003 0.000 0.812 192 D CB 0.080 40.874 40.800 -0.010 0.000 1.190 192 D HN 0.291 nan 8.370 nan 0.000 0.524 193 L N 1.219 122.483 121.223 0.068 0.000 2.472 193 L HA 0.131 4.473 4.340 0.004 0.000 0.273 193 L C 0.938 177.846 176.870 0.064 0.000 1.254 193 L CA 0.353 55.237 54.840 0.073 0.000 0.823 193 L CB 0.175 42.302 42.059 0.112 0.000 1.096 193 L HN -0.090 nan 8.230 nan 0.000 0.521 194 E N 0.151 120.382 120.200 0.053 0.000 2.413 194 E HA -0.020 4.332 4.350 0.004 0.000 0.263 194 E C 1.001 177.644 176.600 0.073 0.000 1.015 194 E CA 0.117 56.541 56.400 0.040 0.000 0.916 194 E CB 0.471 30.188 29.700 0.029 0.000 0.947 194 E HN 0.390 nan 8.360 nan 0.000 0.440 195 I N 3.702 124.304 120.570 0.053 0.000 2.181 195 I HA -0.283 3.889 4.170 0.004 0.000 0.247 195 I C 1.770 177.955 176.117 0.113 0.000 1.081 195 I CA 2.477 63.828 61.300 0.085 0.000 1.340 195 I CB -0.688 37.335 38.000 0.037 0.000 1.036 195 I HN 0.721 nan 8.210 nan 0.000 0.417 196 G N -0.816 108.028 108.800 0.073 0.000 2.446 196 G HA2 -0.288 3.674 3.960 0.004 0.000 0.217 196 G HA3 -0.288 3.674 3.960 0.004 0.000 0.217 196 G C 1.511 176.460 174.900 0.082 0.000 1.168 196 G CA 0.771 45.912 45.100 0.068 0.000 0.771 196 G HN 0.398 nan 8.290 nan 0.000 0.551 197 Q N -0.104 119.747 119.800 0.085 0.000 2.016 197 Q HA -0.083 4.260 4.340 0.004 0.000 0.200 197 Q C 2.168 178.230 176.000 0.104 0.000 0.978 197 Q CA 1.729 57.582 55.803 0.082 0.000 0.833 197 Q CB -1.034 27.747 28.738 0.072 0.000 0.895 197 Q HN 0.740 nan 8.270 nan 0.000 0.427 198 H N 1.113 120.215 119.070 0.053 0.000 2.255 198 H HA -0.160 4.398 4.556 0.004 0.000 0.290 198 H C 2.080 177.455 175.328 0.079 0.000 1.087 198 H CA 2.622 58.710 56.048 0.065 0.000 1.213 198 H CB 0.062 29.858 29.762 0.056 0.000 1.349 198 H HN 0.122 nan 8.280 nan 0.000 0.487 199 R N -0.956 119.588 120.500 0.074 0.000 2.103 199 R HA -0.138 4.204 4.340 0.004 0.000 0.242 199 R C 2.460 178.785 176.300 0.041 0.000 1.142 199 R CA 2.067 58.184 56.100 0.028 0.000 0.960 199 R CB -0.500 29.846 30.300 0.077 0.000 0.858 199 R HN 0.430 nan 8.270 nan 0.000 0.439 200 T N 1.101 115.687 114.554 0.054 0.000 2.737 200 T HA -0.093 4.259 4.350 0.004 0.000 0.265 200 T C 1.572 176.316 174.700 0.075 0.000 1.038 200 T CA 1.262 63.404 62.100 0.069 0.000 1.144 200 T CB -0.050 68.854 68.868 0.060 0.000 0.866 200 T HN 0.317 nan 8.240 nan 0.000 0.434 201 K N 0.725 121.157 120.400 0.054 0.000 2.147 201 K HA 0.009 4.332 4.320 0.004 0.000 0.205 201 K C 2.126 178.814 176.600 0.146 0.000 1.049 201 K CA 0.748 57.095 56.287 0.099 0.000 0.936 201 K CB -0.236 32.309 32.500 0.074 0.000 0.722 201 K HN 0.236 nan 8.250 nan 0.000 0.446 202 I N 1.744 122.329 120.570 0.025 0.000 2.090 202 I HA -0.251 3.922 4.170 0.004 0.000 0.236 202 I C 2.470 178.657 176.117 0.117 0.000 1.064 202 I CA 1.588 62.910 61.300 0.036 0.000 1.324 202 I CB -0.877 37.141 38.000 0.029 0.000 1.044 202 I HN 0.204 nan 8.210 nan 0.000 0.399 203 E N 1.105 121.401 120.200 0.159 0.000 2.187 203 E HA -0.295 4.058 4.350 0.004 0.000 0.199 203 E C 2.065 178.736 176.600 0.118 0.000 1.004 203 E CA 1.862 58.343 56.400 0.135 0.000 0.813 203 E CB -0.244 29.543 29.700 0.146 0.000 0.736 203 E HN 0.471 nan 8.360 nan 0.000 0.468 204 E N -0.217 120.085 120.200 0.171 0.000 2.058 204 E HA -0.204 4.148 4.350 0.004 0.000 0.194 204 E C 2.167 178.961 176.600 0.324 0.000 0.997 204 E CA 1.215 57.764 56.400 0.249 0.000 0.801 204 E CB -0.287 29.586 29.700 0.288 0.000 0.746 204 E HN 0.408 nan 8.360 nan 0.000 0.450 205 L N 0.546 121.893 121.223 0.207 0.000 2.046 205 L HA -0.198 4.145 4.340 0.004 0.000 0.208 205 L C 2.681 179.534 176.870 -0.028 0.000 1.077 205 L CA 1.321 56.039 54.840 -0.203 0.000 0.747 205 L CB -0.260 41.454 42.059 -0.575 0.000 0.896 205 L HN 0.206 nan 8.230 nan 0.000 0.432 206 R N -0.525 119.962 120.500 -0.022 0.000 2.097 206 R HA -0.260 4.082 4.340 0.004 0.000 0.236 206 R C 2.149 178.455 176.300 0.010 0.000 1.135 206 R CA 1.987 58.052 56.100 -0.057 0.000 0.934 206 R CB -0.441 29.781 30.300 -0.131 0.000 0.846 206 R HN 0.358 nan 8.270 nan 0.000 0.431 207 Q N -0.589 119.242 119.800 0.053 0.000 2.170 207 Q HA -0.165 4.178 4.340 0.004 0.000 0.203 207 Q C 1.927 178.000 176.000 0.121 0.000 0.976 207 Q CA 1.338 57.181 55.803 0.067 0.000 0.858 207 Q CB -0.384 28.397 28.738 0.072 0.000 0.907 207 Q HN 0.467 nan 8.270 nan 0.000 0.433 208 H N -0.308 118.830 119.070 0.112 0.000 2.524 208 H HA 0.034 4.593 4.556 0.004 0.000 0.282 208 H C 1.332 176.815 175.328 0.259 0.000 1.016 208 H CA 0.780 56.950 56.048 0.204 0.000 1.270 208 H CB 0.230 30.187 29.762 0.326 0.000 1.394 208 H HN 0.261 nan 8.280 nan 0.000 0.568 209 L N -0.207 121.138 121.223 0.202 0.000 2.202 209 L HA -0.038 4.304 4.340 0.004 0.000 0.205 209 L C 2.688 179.626 176.870 0.114 0.000 1.083 209 L CA 0.218 55.153 54.840 0.157 0.000 0.790 209 L CB -0.182 41.908 42.059 0.051 0.000 0.942 209 L HN 0.158 nan 8.230 nan 0.000 0.452 210 L N -0.280 120.973 121.223 0.050 0.000 2.083 210 L HA -0.179 4.163 4.340 0.004 0.000 0.209 210 L C 2.761 179.634 176.870 0.004 0.000 1.083 210 L CA 1.179 56.029 54.840 0.017 0.000 0.752 210 L CB -0.308 41.745 42.059 -0.010 0.000 0.899 210 L HN 0.160 nan 8.230 nan 0.000 0.433 211 R N -1.180 119.296 120.500 -0.040 0.000 2.154 211 R HA -0.234 4.108 4.340 0.004 0.000 0.248 211 R C 1.991 178.138 176.300 -0.255 0.000 1.155 211 R CA 1.786 57.768 56.100 -0.197 0.000 0.979 211 R CB -0.149 29.937 30.300 -0.357 0.000 0.869 211 R HN 0.481 nan 8.270 nan 0.000 0.452 212 W N -0.906 120.332 121.300 -0.104 0.000 2.783 212 W HA 0.281 4.943 4.660 0.004 0.000 0.287 212 W C 0.689 177.198 176.519 -0.016 0.000 1.085 212 W CA 1.291 58.602 57.345 -0.057 0.000 1.646 212 W CB 0.097 29.526 29.460 -0.051 0.000 1.135 212 W HN 0.129 nan 8.180 nan 0.000 0.548 213 G N -0.208 108.727 108.800 0.226 0.000 2.361 213 G HA2 0.321 4.283 3.960 0.004 0.000 0.299 213 G HA3 0.321 4.283 3.960 0.004 0.000 0.299 213 G C -2.326 172.617 174.900 0.072 0.000 1.544 213 G CA -0.911 44.267 45.100 0.129 0.000 0.860 213 G HN -0.046 nan 8.290 nan 0.000 0.610 226 P HA 0.262 nan 4.420 nan 0.000 0.274 226 P C -0.713 176.429 177.300 -0.262 0.000 1.246 226 P CA -0.287 62.637 63.100 -0.294 0.000 0.795 226 P CB 0.803 32.379 31.700 -0.206 0.000 1.006 227 F N 0.696 120.564 119.950 -0.137 0.000 2.438 227 F HA 0.239 4.768 4.527 0.004 0.000 0.360 227 F C 1.102 176.784 175.800 -0.197 0.000 1.118 227 F CA -0.175 57.748 58.000 -0.127 0.000 1.164 227 F CB -0.159 38.800 39.000 -0.069 0.000 1.131 227 F HN 0.069 nan 8.300 nan 0.000 0.527 228 L N 3.047 124.218 121.223 -0.087 0.000 2.456 228 L HA 0.150 4.492 4.340 0.004 0.000 0.257 228 L C -0.146 176.584 176.870 -0.234 0.000 1.162 228 L CA -0.546 54.036 54.840 -0.431 0.000 0.808 228 L CB 0.504 42.093 42.059 -0.785 0.000 1.136 228 L HN 0.759 nan 8.230 nan 0.000 0.466 229 W N 3.845 125.135 121.300 -0.017 0.000 6.199 229 W HA -0.259 4.403 4.660 0.003 0.000 0.416 229 W C 0.785 177.303 176.519 -0.002 0.000 1.636 229 W CA -0.368 56.977 57.345 0.001 0.000 1.040 229 W CB -1.381 28.110 29.460 0.052 0.000 2.854 229 W HN 0.649 nan 8.180 nan 0.000 1.467 230 M N -1.223 118.452 119.600 0.126 0.000 2.875 230 M HA -0.259 4.223 4.480 0.004 0.000 0.178 230 M C 1.442 177.649 176.300 -0.155 0.000 0.644 230 M CA 2.536 57.800 55.300 -0.060 0.000 0.665 230 M CB -2.068 30.440 32.600 -0.155 0.000 2.406 230 M HN 1.117 nan 8.290 nan 0.000 0.333 231 G N -1.650 107.132 108.800 -0.029 0.000 2.155 231 G HA2 -0.319 3.643 3.960 0.004 0.000 0.257 231 G HA3 -0.319 3.643 3.960 0.004 0.000 0.257 231 G C 0.095 174.864 174.900 -0.219 0.000 0.983 231 G CA 0.458 45.351 45.100 -0.345 0.000 0.676 231 G HN 0.646 nan 8.290 nan 0.000 0.528 232 Y N 0.752 120.998 120.300 -0.090 0.000 2.458 232 Y HA 0.453 5.005 4.550 0.004 0.000 0.322 232 Y C 0.821 176.712 175.900 -0.015 0.000 1.259 232 Y CA -1.076 56.998 58.100 -0.044 0.000 1.302 232 Y CB 0.837 39.312 38.460 0.024 0.000 1.314 232 Y HN 0.222 nan 8.280 nan 0.000 0.509 233 E N 1.923 122.149 120.200 0.043 0.000 2.204 233 E HA 0.292 4.644 4.350 0.004 0.000 0.276 233 E C -1.440 174.943 176.600 -0.361 0.000 0.974 233 E CA -0.832 55.471 56.400 -0.162 0.000 0.815 233 E CB 2.120 31.620 29.700 -0.333 0.000 1.119 233 E HN 0.328 nan 8.360 nan 0.000 0.393 234 L N 2.349 123.458 121.223 -0.189 0.000 2.375 234 L HA 0.148 4.490 4.340 0.004 0.000 0.271 234 L C 0.394 177.053 176.870 -0.352 0.000 1.107 234 L CA -0.061 54.743 54.840 -0.061 0.000 0.806 234 L CB 0.331 42.529 42.059 0.231 0.000 1.146 234 L HN 0.433 nan 8.230 nan 0.000 0.447 235 H N 3.689 122.809 119.070 0.083 0.000 2.340 235 H HA 0.208 4.766 4.556 0.004 0.000 0.233 235 H C -1.780 173.289 175.328 -0.431 0.000 1.435 235 H CA -1.541 54.436 56.048 -0.118 0.000 1.389 235 H CB 0.659 30.395 29.762 -0.043 0.000 1.491 235 H HN 0.453 nan 8.280 nan 0.000 0.518 236 P HA -0.197 nan 4.420 nan 0.000 0.217 236 P C 1.294 177.965 177.300 -1.048 0.000 1.148 236 P CA 1.054 62.920 63.100 -2.056 0.000 0.828 236 P CB 0.749 31.536 31.700 -1.522 0.000 0.783 237 D N 0.729 120.823 120.400 -0.511 0.000 2.116 237 D HA -0.176 4.466 4.640 0.004 0.000 0.193 237 D C 1.772 177.979 176.300 -0.155 0.000 0.998 237 D CA 1.378 55.222 54.000 -0.260 0.000 0.836 237 D CB -0.359 40.345 40.800 -0.160 0.000 0.951 237 D HN 0.193 nan 8.370 nan 0.000 0.449 238 K N -0.687 119.652 120.400 -0.102 0.000 2.486 238 K HA -0.049 4.273 4.320 0.004 0.000 0.194 238 K C 0.108 176.838 176.600 0.217 0.000 1.033 238 K CA -0.156 56.163 56.287 0.053 0.000 1.004 238 K CB 0.069 32.623 32.500 0.090 0.000 0.798 238 K HN 0.196 nan 8.250 nan 0.000 0.495 239 W N 1.772 123.091 121.300 0.031 0.000 2.264 239 W HA 0.099 4.761 4.660 0.004 0.000 0.331 239 W C 0.472 177.011 176.519 0.033 0.000 1.364 239 W CA -0.229 57.139 57.345 0.039 0.000 1.253 239 W CB 0.083 29.558 29.460 0.025 0.000 1.215 239 W HN -0.248 nan 8.180 nan 0.000 0.561 240 T N 1.847 116.558 114.554 0.262 0.000 2.956 240 T HA 0.324 4.677 4.350 0.004 0.000 0.312 240 T C -0.885 173.888 174.700 0.121 0.000 1.151 240 T CA -0.684 61.514 62.100 0.162 0.000 1.024 240 T CB 1.588 70.528 68.868 0.119 0.000 1.140 240 T HN 0.008 nan 8.240 nan 0.000 0.473 241 V N 4.477 124.457 119.914 0.110 0.000 2.450 241 V HA 0.144 4.266 4.120 0.004 0.000 0.281 241 V C 0.222 176.360 176.094 0.073 0.000 1.019 241 V CA -0.097 62.257 62.300 0.090 0.000 1.062 241 V CB 0.783 32.674 31.823 0.114 0.000 0.979 241 V HN 0.737 nan 8.190 nan 0.000 0.477 242 Q N 7.875 127.699 119.800 0.040 0.000 2.348 242 Q HA 0.257 4.599 4.340 0.004 0.000 0.251 242 Q C -1.864 174.200 176.000 0.106 0.000 1.113 242 Q CA -1.315 54.520 55.803 0.053 0.000 0.902 242 Q CB 0.340 29.084 28.738 0.010 0.000 1.333 242 Q HN 0.561 nan 8.270 nan 0.000 0.457 243 P HA 0.073 nan 4.420 nan 0.000 0.273 243 P C -0.253 177.144 177.300 0.161 0.000 1.250 243 P CA -0.301 62.881 63.100 0.137 0.000 0.793 243 P CB 1.063 32.815 31.700 0.086 0.000 1.011 244 I N -0.048 120.627 120.570 0.175 0.000 2.638 244 I HA 0.166 4.339 4.170 0.004 0.000 0.286 244 I C 0.596 176.776 176.117 0.106 0.000 1.088 244 I CA -0.394 61.018 61.300 0.187 0.000 1.397 244 I CB 0.940 39.080 38.000 0.232 0.000 1.414 244 I HN 0.150 nan 8.210 nan 0.000 0.566 245 V N 4.507 124.485 119.914 0.106 0.000 2.876 245 V HA 0.611 4.733 4.120 0.004 0.000 0.312 245 V C -0.741 175.404 176.094 0.085 0.000 1.085 245 V CA -0.895 61.452 62.300 0.077 0.000 0.945 245 V CB 1.933 33.800 31.823 0.072 0.000 1.017 245 V HN 0.512 nan 8.190 nan 0.000 0.428 246 L N 2.826 124.100 121.223 0.084 0.000 2.334 246 L HA 0.612 4.954 4.340 0.004 0.000 0.276 246 L C -2.374 174.581 176.870 0.142 0.000 1.014 246 L CA -1.763 53.149 54.840 0.120 0.000 0.815 246 L CB 2.150 44.277 42.059 0.113 0.000 1.268 246 L HN 0.478 nan 8.230 nan 0.000 0.428 247 P HA 0.030 nan 4.420 nan 0.000 0.260 247 P C -0.798 176.603 177.300 0.168 0.000 1.207 247 P CA 0.081 63.239 63.100 0.096 0.000 0.780 247 P CB 0.292 31.996 31.700 0.006 0.000 0.789 248 E N 3.858 124.119 120.200 0.101 0.000 2.081 248 E HA 0.230 4.582 4.350 0.004 0.000 0.281 248 E C -0.281 176.323 176.600 0.006 0.000 0.986 248 E CA -0.698 55.798 56.400 0.160 0.000 0.796 248 E CB 0.351 30.120 29.700 0.116 0.000 1.085 248 E HN 0.316 nan 8.360 nan 0.000 0.398 249 K N 2.788 123.143 120.400 -0.075 0.000 2.433 249 K HA 0.396 4.719 4.320 0.004 0.000 0.252 249 K C -0.045 176.476 176.600 -0.132 0.000 1.015 249 K CA -0.982 55.140 56.287 -0.275 0.000 0.860 249 K CB 1.428 33.527 32.500 -0.667 0.000 1.359 249 K HN 0.138 nan 8.250 nan 0.000 0.452 250 D N 0.887 121.208 120.400 -0.131 0.000 2.087 250 D HA -0.035 4.608 4.640 0.004 0.000 0.210 250 D C -0.054 176.249 176.300 0.005 0.000 0.973 250 D CA 1.199 55.181 54.000 -0.029 0.000 0.882 250 D CB 0.104 40.879 40.800 -0.042 0.000 1.019 250 D HN 0.466 nan 8.370 nan 0.000 0.450 251 S N -0.860 114.802 115.700 -0.064 0.000 2.585 251 S HA 0.287 4.759 4.470 0.004 0.000 0.277 251 S C -0.983 173.548 174.600 -0.114 0.000 1.241 251 S CA -0.554 57.652 58.200 0.011 0.000 1.041 251 S CB 0.978 64.182 63.200 0.006 0.000 0.987 251 S HN 0.158 nan 8.310 nan 0.000 0.512 252 W N 2.038 123.337 121.300 -0.001 0.000 2.361 252 W HA 0.384 5.047 4.660 0.004 0.000 0.314 252 W C 0.671 177.190 176.519 0.000 0.000 1.041 252 W CA -0.615 56.729 57.345 -0.000 0.000 1.241 252 W CB 0.927 30.387 29.460 -0.000 0.000 1.279 252 W HN 0.655 nan 8.180 nan 0.000 0.436 253 T N -1.394 113.243 114.554 0.138 0.000 2.881 253 T HA 0.263 4.615 4.350 0.004 0.000 0.278 253 T C 0.997 175.773 174.700 0.127 0.000 0.982 253 T CA -0.710 61.449 62.100 0.098 0.000 0.989 253 T CB 1.275 70.163 68.868 0.033 0.000 1.058 253 T HN 0.173 nan 8.240 nan 0.000 0.529 254 V N 1.746 121.712 119.914 0.087 0.000 2.324 254 V HA -0.238 3.884 4.120 0.004 0.000 0.250 254 V C 2.871 179.016 176.094 0.084 0.000 1.060 254 V CA 2.394 64.742 62.300 0.079 0.000 1.042 254 V CB -1.290 30.563 31.823 0.050 0.000 0.650 254 V HN 1.019 nan 8.190 nan 0.000 0.450 255 N N -0.027 118.712 118.700 0.065 0.000 2.058 255 N HA -0.229 4.513 4.740 0.004 0.000 0.191 255 N C 1.605 177.166 175.510 0.085 0.000 1.037 255 N CA 1.827 54.911 53.050 0.056 0.000 0.848 255 N CB -0.130 38.373 38.487 0.027 0.000 1.021 255 N HN 0.462 nan 8.380 nan 0.000 0.422 256 D N 1.249 121.703 120.400 0.091 0.000 2.126 256 D HA -0.181 4.461 4.640 0.004 0.000 0.190 256 D C 2.110 178.589 176.300 0.298 0.000 1.001 256 D CA 1.042 55.120 54.000 0.129 0.000 0.841 256 D CB -0.489 40.344 40.800 0.054 0.000 0.949 256 D HN 0.417 nan 8.370 nan 0.000 0.446 257 I N 0.847 121.615 120.570 0.330 0.000 2.127 257 I HA -0.330 3.842 4.170 0.004 0.000 0.241 257 I C 2.580 178.789 176.117 0.154 0.000 1.075 257 I CA 1.294 62.743 61.300 0.248 0.000 1.334 257 I CB -0.437 37.649 38.000 0.144 0.000 1.040 257 I HN 0.060 nan 8.210 nan 0.000 0.405 258 Q N 0.782 120.653 119.800 0.119 0.000 2.077 258 Q HA -0.260 4.082 4.340 0.004 0.000 0.206 258 Q C 2.269 178.337 176.000 0.112 0.000 0.989 258 Q CA 1.708 57.567 55.803 0.093 0.000 0.853 258 Q CB -0.212 28.571 28.738 0.074 0.000 0.907 258 Q HN 0.491 nan 8.270 nan 0.000 0.418 259 K N 0.333 120.808 120.400 0.124 0.000 2.002 259 K HA -0.182 4.140 4.320 0.004 0.000 0.209 259 K C 2.143 178.844 176.600 0.169 0.000 1.048 259 K CA 1.095 57.465 56.287 0.137 0.000 0.930 259 K CB -0.375 32.191 32.500 0.109 0.000 0.714 259 K HN 0.077 nan 8.250 nan 0.000 0.438 260 L N 1.500 122.840 121.223 0.196 0.000 1.978 260 L HA -0.245 4.097 4.340 0.004 0.000 0.218 260 L C 2.161 179.098 176.870 0.112 0.000 1.075 260 L CA 1.680 56.635 54.840 0.191 0.000 0.767 260 L CB -0.732 41.471 42.059 0.239 0.000 0.890 260 L HN -0.053 nan 8.230 nan 0.000 0.434 261 V N 0.284 120.248 119.914 0.083 0.000 2.252 261 V HA -0.307 3.815 4.120 0.004 0.000 0.249 261 V C 2.612 178.743 176.094 0.062 0.000 1.056 261 V CA 2.031 64.359 62.300 0.046 0.000 1.022 261 V CB -1.705 30.140 31.823 0.036 0.000 0.641 261 V HN 0.714 nan 8.190 nan 0.000 0.445 262 G N -0.508 108.358 108.800 0.110 0.000 2.545 262 G HA2 -0.407 3.556 3.960 0.004 0.000 0.217 262 G HA3 -0.407 3.556 3.960 0.004 0.000 0.217 262 G C 1.599 176.567 174.900 0.113 0.000 1.218 262 G CA 1.414 46.609 45.100 0.158 0.000 0.787 262 G HN 0.503 nan 8.290 nan 0.000 0.571 263 K N -0.033 120.461 120.400 0.157 0.000 2.059 263 K HA -0.082 4.240 4.320 0.004 0.000 0.212 263 K C 2.605 179.195 176.600 -0.018 0.000 1.050 263 K CA 1.381 57.663 56.287 -0.009 0.000 0.927 263 K CB -0.348 32.246 32.500 0.156 0.000 0.714 263 K HN 0.373 nan 8.250 nan 0.000 0.447 264 L N 0.519 121.753 121.223 0.017 0.000 1.970 264 L HA -0.250 4.092 4.340 0.004 0.000 0.212 264 L C 2.400 179.227 176.870 -0.071 0.000 1.071 264 L CA 1.816 56.646 54.840 -0.018 0.000 0.751 264 L CB -0.780 41.263 42.059 -0.026 0.000 0.889 264 L HN 0.378 nan 8.230 nan 0.000 0.432 265 N N -0.602 118.062 118.700 -0.061 0.000 2.069 265 N HA -0.305 4.437 4.740 0.004 0.000 0.196 265 N C 1.566 176.979 175.510 -0.161 0.000 1.024 265 N CA 2.144 55.142 53.050 -0.088 0.000 0.869 265 N CB -0.324 38.142 38.487 -0.036 0.000 1.035 265 N HN 0.410 nan 8.380 nan 0.000 0.434 266 W N 1.074 122.101 121.300 -0.455 0.000 2.352 266 W HA -0.061 4.602 4.660 0.005 0.000 0.322 266 W C 2.318 178.551 176.519 -0.476 0.000 1.208 266 W CA 2.308 59.255 57.345 -0.663 0.000 1.286 266 W CB -1.028 27.570 29.460 -1.437 0.000 1.167 266 W HN 0.110 nan 8.180 nan 0.000 0.469 267 A N 0.707 123.198 122.820 -0.548 0.000 2.084 267 A HA -0.294 4.028 4.320 0.004 0.000 0.221 267 A C 2.135 179.423 177.584 -0.493 0.000 1.161 267 A CA 2.977 54.575 52.037 -0.733 0.000 0.653 267 A CB -1.632 17.267 19.000 -0.169 0.000 0.802 267 A HN 0.551 nan 8.150 nan 0.000 0.457 268 S N 0.889 116.366 115.700 -0.371 0.000 2.374 268 S HA -0.344 4.128 4.470 0.004 0.000 0.227 268 S C 1.995 176.377 174.600 -0.364 0.000 1.037 268 S CA 1.546 59.581 58.200 -0.275 0.000 1.024 268 S CB -0.929 62.143 63.200 -0.213 0.000 0.861 268 S HN 0.844 nan 8.310 nan 0.000 0.456 269 Q N 0.751 120.225 119.800 -0.544 0.000 2.368 269 Q HA -0.051 4.291 4.340 0.004 0.000 0.210 269 Q C 2.021 177.645 176.000 -0.627 0.000 0.982 269 Q CA 1.453 56.887 55.803 -0.614 0.000 0.884 269 Q CB -0.637 27.585 28.738 -0.859 0.000 0.933 269 Q HN 0.674 nan 8.270 nan 0.000 0.460 270 I N -0.751 119.432 120.570 -0.644 0.000 2.594 270 I HA -0.053 4.119 4.170 0.004 0.000 0.237 270 I C 0.274 176.065 176.117 -0.543 0.000 1.071 270 I CA 0.096 61.027 61.300 -0.615 0.000 1.427 270 I CB 0.145 37.715 38.000 -0.717 0.000 1.218 270 I HN 0.016 nan 8.210 nan 0.000 0.444 271 Y N 3.104 123.230 120.300 -0.291 0.000 2.691 271 Y HA 0.219 4.771 4.550 0.003 0.000 0.338 271 Y C -1.585 174.187 175.900 -0.213 0.000 1.148 271 Y CA -2.454 55.511 58.100 -0.226 0.000 1.430 271 Y CB -0.351 37.988 38.460 -0.202 0.000 1.303 271 Y HN 0.133 nan 8.280 nan 0.000 0.499 272 P HA -0.103 nan 4.420 nan 0.000 0.236 272 P C 1.229 178.488 177.300 -0.069 0.000 1.172 272 P CA 0.968 64.007 63.100 -0.102 0.000 0.759 272 P CB 0.257 31.890 31.700 -0.113 0.000 0.843 273 G N -0.109 108.666 108.800 -0.041 0.000 2.813 273 G HA2 0.034 3.996 3.960 0.004 0.000 0.209 273 G HA3 0.034 3.996 3.960 0.004 0.000 0.209 273 G C 0.722 175.586 174.900 -0.059 0.000 1.150 273 G CA -0.253 44.819 45.100 -0.047 0.000 0.785 273 G HN 0.253 nan 8.290 nan 0.000 0.535 274 I N 1.535 122.065 120.570 -0.066 0.000 2.517 274 I HA 0.133 4.305 4.170 0.004 0.000 0.285 274 I C 0.043 176.114 176.117 -0.076 0.000 1.106 274 I CA 0.273 61.526 61.300 -0.079 0.000 1.402 274 I CB 0.824 38.771 38.000 -0.089 0.000 1.399 274 I HN -0.056 nan 8.210 nan 0.000 0.535 275 K N 5.290 125.646 120.400 -0.072 0.000 2.164 275 K HA 0.483 4.806 4.320 0.004 0.000 0.258 275 K C 0.083 176.642 176.600 -0.068 0.000 0.951 275 K CA -0.655 55.592 56.287 -0.066 0.000 0.844 275 K CB 2.804 35.268 32.500 -0.060 0.000 1.099 275 K HN 0.346 nan 8.250 nan 0.000 0.435 276 V N 1.424 121.301 119.914 -0.061 0.000 3.539 276 V HA -0.024 4.098 4.120 0.004 0.000 0.262 276 V C 2.009 178.072 176.094 -0.053 0.000 1.381 276 V CA 0.113 62.378 62.300 -0.058 0.000 1.060 276 V CB -0.061 31.733 31.823 -0.048 0.000 0.842 276 V HN 0.831 nan 8.190 nan 0.000 0.445 277 R N 0.949 121.421 120.500 -0.048 0.000 2.261 277 R HA -0.362 3.980 4.340 0.004 0.000 0.252 277 R C 2.151 178.425 176.300 -0.044 0.000 1.116 277 R CA 2.776 58.851 56.100 -0.041 0.000 0.942 277 R CB -0.266 30.011 30.300 -0.040 0.000 0.932 277 R HN 0.417 nan 8.270 nan 0.000 0.441 278 Q N 0.192 119.960 119.800 -0.053 0.000 2.119 278 Q HA -0.089 4.253 4.340 0.004 0.000 0.201 278 Q C 2.323 178.283 176.000 -0.067 0.000 0.972 278 Q CA 1.413 57.181 55.803 -0.059 0.000 0.847 278 Q CB -0.205 28.492 28.738 -0.068 0.000 0.903 278 Q HN 0.495 nan 8.270 nan 0.000 0.433 279 L N -0.813 120.364 121.223 -0.078 0.000 2.109 279 L HA -0.154 4.188 4.340 0.004 0.000 0.207 279 L C 2.536 179.376 176.870 -0.051 0.000 1.086 279 L CA 0.659 55.447 54.840 -0.086 0.000 0.760 279 L CB -0.352 41.646 42.059 -0.102 0.000 0.910 279 L HN 0.196 nan 8.230 nan 0.000 0.437 280 C N -0.109 119.169 119.300 -0.038 0.000 2.432 280 C HA -0.120 4.342 4.460 0.004 0.000 0.280 280 C C 2.743 177.722 174.990 -0.018 0.000 1.353 280 C CA 0.624 59.629 59.018 -0.021 0.000 1.766 280 C CB -0.653 27.076 27.740 -0.018 0.000 1.924 280 C HN 0.410 nan 8.230 nan 0.000 0.509 281 K N 0.532 120.917 120.400 -0.025 0.000 2.147 281 K HA -0.075 4.247 4.320 0.004 0.000 0.205 281 K C 1.716 178.306 176.600 -0.017 0.000 1.049 281 K CA 1.070 57.344 56.287 -0.021 0.000 0.936 281 K CB -0.224 32.261 32.500 -0.026 0.000 0.722 281 K HN 0.516 nan 8.250 nan 0.000 0.446 282 L N 0.390 121.599 121.223 -0.023 0.000 2.191 282 L HA -0.154 4.188 4.340 0.004 0.000 0.212 282 L C 1.229 178.099 176.870 -0.000 0.000 1.103 282 L CA 0.488 55.319 54.840 -0.015 0.000 0.769 282 L CB -0.164 41.879 42.059 -0.025 0.000 0.908 282 L HN 0.103 nan 8.230 nan 0.000 0.438 283 L N 0.130 121.354 121.223 0.001 0.000 2.805 283 L HA 0.144 4.486 4.340 0.004 0.000 0.237 283 L C 0.649 177.524 176.870 0.008 0.000 1.252 283 L CA 0.573 55.419 54.840 0.011 0.000 1.064 283 L CB -0.670 41.399 42.059 0.015 0.000 1.361 283 L HN 0.023 nan 8.230 nan 0.000 0.474 284 R N -0.059 120.444 120.500 0.004 0.000 2.297 284 R HA 0.626 4.968 4.340 0.004 0.000 0.308 284 R C 0.220 176.523 176.300 0.006 0.000 1.029 284 R CA -0.024 56.078 56.100 0.003 0.000 0.929 284 R CB 1.167 31.467 30.300 -0.001 0.000 1.046 284 R HN 0.264 nan 8.270 nan 0.000 0.461 285 G N 1.418 110.222 108.800 0.007 0.000 3.209 285 G HA2 -0.226 3.736 3.960 0.004 0.000 0.686 285 G HA3 -0.226 3.736 3.960 0.004 0.000 0.686 285 G C -0.057 174.849 174.900 0.010 0.000 1.065 285 G CA -0.562 44.542 45.100 0.007 0.000 0.812 285 G HN 0.629 nan 8.290 nan 0.000 0.573 286 T N 0.742 115.302 114.554 0.010 0.000 3.333 286 T HA 0.370 4.722 4.350 0.004 0.000 0.240 286 T C 0.901 175.608 174.700 0.012 0.000 0.961 286 T CA 0.460 62.567 62.100 0.011 0.000 1.215 286 T CB 0.144 69.018 68.868 0.010 0.000 1.031 286 T HN 0.698 nan 8.240 nan 0.000 0.709 287 K N 1.343 121.751 120.400 0.014 0.000 2.488 287 K HA 0.669 4.991 4.320 0.004 0.000 0.255 287 K C 0.381 176.990 176.600 0.015 0.000 1.036 287 K CA -0.935 55.361 56.287 0.015 0.000 0.990 287 K CB 0.657 33.168 32.500 0.018 0.000 1.304 287 K HN 0.562 nan 8.250 nan 0.000 0.505 288 A N 0.880 123.709 122.820 0.016 0.000 2.290 288 A HA 0.205 4.527 4.320 0.004 0.000 0.310 288 A C 0.912 178.507 177.584 0.018 0.000 1.202 288 A CA -0.468 51.577 52.037 0.014 0.000 0.837 288 A CB 0.450 19.456 19.000 0.011 0.000 1.139 288 A HN 0.598 nan 8.150 nan 0.000 0.509 289 L N 2.387 123.620 121.223 0.016 0.000 2.010 289 L HA -0.241 4.101 4.340 0.004 0.000 0.219 289 L C 2.916 179.797 176.870 0.019 0.000 1.077 289 L CA 3.045 57.896 54.840 0.019 0.000 0.773 289 L CB -0.891 41.176 42.059 0.013 0.000 0.892 289 L HN 0.915 nan 8.230 nan 0.000 0.436 290 T N -3.445 111.116 114.554 0.012 0.000 3.072 290 T HA -0.116 4.236 4.350 0.004 0.000 0.266 290 T C 0.893 175.602 174.700 0.015 0.000 1.127 290 T CA -0.040 62.065 62.100 0.009 0.000 1.107 290 T CB -0.548 68.321 68.868 0.001 0.000 0.910 290 T HN 0.384 nan 8.240 nan 0.000 0.513 291 E N 1.856 122.068 120.200 0.020 0.000 2.493 291 E HA 0.143 4.495 4.350 0.004 0.000 0.255 291 E C -0.722 175.900 176.600 0.036 0.000 0.999 291 E CA -0.360 56.054 56.400 0.024 0.000 0.934 291 E CB 0.503 30.217 29.700 0.023 0.000 0.940 291 E HN 0.151 nan 8.360 nan 0.000 0.473 292 V N 6.822 126.758 119.914 0.036 0.000 2.470 292 V HA 0.050 4.172 4.120 0.004 0.000 0.276 292 V C 0.404 176.536 176.094 0.064 0.000 1.040 292 V CA -0.120 62.213 62.300 0.055 0.000 1.008 292 V CB 0.451 32.300 31.823 0.044 0.000 0.990 292 V HN 0.554 nan 8.190 nan 0.000 0.477 293 I N 7.545 128.170 120.570 0.091 0.000 2.312 293 I HA 0.403 4.576 4.170 0.004 0.000 0.290 293 I C -2.303 173.864 176.117 0.085 0.000 1.008 293 I CA -2.598 58.748 61.300 0.075 0.000 1.226 293 I CB 1.396 39.437 38.000 0.067 0.000 1.371 293 I HN 0.407 nan 8.210 nan 0.000 0.468 294 P HA 0.277 nan 4.420 nan 0.000 0.275 294 P C -0.752 176.552 177.300 0.006 0.000 1.227 294 P CA -0.473 62.654 63.100 0.044 0.000 0.781 294 P CB 0.668 32.386 31.700 0.031 0.000 0.906 295 L N 2.216 123.425 121.223 -0.023 0.000 2.326 295 L HA 0.358 4.700 4.340 0.004 0.000 0.278 295 L C 1.203 178.038 176.870 -0.059 0.000 1.092 295 L CA -0.000 54.792 54.840 -0.080 0.000 0.810 295 L CB -0.135 41.822 42.059 -0.170 0.000 1.153 295 L HN 0.376 nan 8.230 nan 0.000 0.439 296 T N -1.903 112.615 114.554 -0.060 0.000 2.898 296 T HA 0.153 4.506 4.350 0.004 0.000 0.301 296 T C 0.960 175.627 174.700 -0.055 0.000 1.049 296 T CA -0.527 61.545 62.100 -0.046 0.000 1.095 296 T CB 0.709 69.552 68.868 -0.042 0.000 0.976 296 T HN 0.708 nan 8.240 nan 0.000 0.539 297 E N 0.865 121.040 120.200 -0.042 0.000 2.130 297 E HA -0.208 4.144 4.350 0.004 0.000 0.196 297 E C 1.903 178.472 176.600 -0.052 0.000 0.998 297 E CA 1.615 57.989 56.400 -0.044 0.000 0.806 297 E CB -0.003 29.678 29.700 -0.031 0.000 0.738 297 E HN 0.795 nan 8.360 nan 0.000 0.459 298 E N 0.450 120.621 120.200 -0.049 0.000 2.038 298 E HA -0.215 4.138 4.350 0.004 0.000 0.195 298 E C 1.877 178.437 176.600 -0.067 0.000 1.000 298 E CA 1.451 57.821 56.400 -0.051 0.000 0.803 298 E CB -0.328 29.346 29.700 -0.044 0.000 0.750 298 E HN 0.301 nan 8.360 nan 0.000 0.448 299 A N 1.042 123.814 122.820 -0.080 0.000 1.898 299 A HA -0.188 4.135 4.320 0.004 0.000 0.216 299 A C 2.093 179.598 177.584 -0.132 0.000 1.181 299 A CA 1.265 53.237 52.037 -0.109 0.000 0.620 299 A CB -0.379 18.546 19.000 -0.124 0.000 0.819 299 A HN 0.068 nan 8.150 nan 0.000 0.442 300 E N 0.193 120.320 120.200 -0.122 0.000 2.097 300 E HA -0.194 4.159 4.350 0.004 0.000 0.196 300 E C 1.995 178.536 176.600 -0.099 0.000 1.000 300 E CA 1.360 57.686 56.400 -0.123 0.000 0.804 300 E CB -0.335 29.313 29.700 -0.087 0.000 0.740 300 E HN 0.706 nan 8.360 nan 0.000 0.454 301 L N 0.138 121.314 121.223 -0.078 0.000 2.131 301 L HA -0.075 4.267 4.340 0.004 0.000 0.206 301 L C 2.616 179.444 176.870 -0.071 0.000 1.087 301 L CA 0.894 55.696 54.840 -0.064 0.000 0.767 301 L CB -0.461 41.568 42.059 -0.050 0.000 0.917 301 L HN 0.123 nan 8.230 nan 0.000 0.441 302 E N 1.069 121.220 120.200 -0.081 0.000 2.058 302 E HA -0.255 4.097 4.350 0.004 0.000 0.194 302 E C 2.364 178.907 176.600 -0.096 0.000 0.997 302 E CA 1.157 57.507 56.400 -0.083 0.000 0.801 302 E CB 0.013 29.661 29.700 -0.086 0.000 0.746 302 E HN 0.435 nan 8.360 nan 0.000 0.450 303 L N 0.491 121.641 121.223 -0.121 0.000 1.970 303 L HA -0.218 4.124 4.340 0.004 0.000 0.212 303 L C 2.618 179.430 176.870 -0.097 0.000 1.071 303 L CA 1.675 56.435 54.840 -0.134 0.000 0.751 303 L CB -0.640 41.299 42.059 -0.201 0.000 0.889 303 L HN 0.293 nan 8.230 nan 0.000 0.432 304 A N -0.435 122.335 122.820 -0.084 0.000 1.940 304 A HA -0.326 3.996 4.320 0.004 0.000 0.221 304 A C 2.058 179.606 177.584 -0.061 0.000 1.190 304 A CA 2.349 54.350 52.037 -0.060 0.000 0.647 304 A CB -0.736 18.234 19.000 -0.050 0.000 0.821 304 A HN 0.642 nan 8.150 nan 0.000 0.457 305 E N -0.714 119.446 120.200 -0.067 0.000 2.072 305 E HA -0.164 4.188 4.350 0.004 0.000 0.191 305 E C 1.828 178.376 176.600 -0.086 0.000 0.985 305 E CA 0.966 57.326 56.400 -0.068 0.000 0.801 305 E CB -0.210 29.452 29.700 -0.063 0.000 0.750 305 E HN 0.594 nan 8.360 nan 0.000 0.452 306 N N 0.910 119.555 118.700 -0.092 0.000 2.149 306 N HA -0.143 4.599 4.740 0.004 0.000 0.188 306 N C 1.723 177.159 175.510 -0.122 0.000 1.019 306 N CA 0.927 53.912 53.050 -0.109 0.000 0.857 306 N CB -0.230 38.199 38.487 -0.096 0.000 0.997 306 N HN 0.151 nan 8.380 nan 0.000 0.426 307 R N 0.859 121.305 120.500 -0.090 0.000 2.073 307 R HA -0.024 4.319 4.340 0.004 0.000 0.234 307 R C 1.820 178.063 176.300 -0.095 0.000 1.134 307 R CA 0.854 56.908 56.100 -0.076 0.000 0.952 307 R CB -0.105 30.171 30.300 -0.040 0.000 0.850 307 R HN 0.299 nan 8.270 nan 0.000 0.433 308 E N 0.761 120.909 120.200 -0.087 0.000 2.106 308 E HA -0.142 4.211 4.350 0.004 0.000 0.192 308 E C 2.086 178.609 176.600 -0.129 0.000 0.984 308 E CA 0.944 57.294 56.400 -0.082 0.000 0.806 308 E CB -0.077 29.589 29.700 -0.057 0.000 0.750 308 E HN 0.377 nan 8.360 nan 0.000 0.458 309 I N 0.984 121.451 120.570 -0.172 0.000 2.264 309 I HA -0.273 3.900 4.170 0.004 0.000 0.248 309 I C 2.293 178.114 176.117 -0.494 0.000 1.111 309 I CA 0.976 62.120 61.300 -0.260 0.000 1.382 309 I CB -0.267 37.586 38.000 -0.244 0.000 1.060 309 I HN 0.056 nan 8.210 nan 0.000 0.418 310 L N 0.390 121.324 121.223 -0.483 0.000 2.478 310 L HA -0.076 4.266 4.340 0.004 0.000 0.223 310 L C 2.224 178.922 176.870 -0.285 0.000 1.140 310 L CA 0.583 55.077 54.840 -0.577 0.000 0.842 310 L CB -0.534 41.327 42.059 -0.330 0.000 0.953 310 L HN 0.199 nan 8.230 nan 0.000 0.452 311 K N 0.672 120.967 120.400 -0.175 0.000 2.360 311 K HA -0.091 4.232 4.320 0.004 0.000 0.201 311 K C 0.012 176.602 176.600 -0.017 0.000 1.046 311 K CA 0.965 57.213 56.287 -0.066 0.000 0.940 311 K CB 0.082 32.558 32.500 -0.040 0.000 0.748 311 K HN 0.492 nan 8.250 nan 0.000 0.465 312 E N -0.822 119.364 120.200 -0.022 0.000 2.433 312 E HA 0.273 4.625 4.350 0.004 0.000 0.278 312 E C -2.794 173.922 176.600 0.193 0.000 0.976 312 E CA -2.307 54.146 56.400 0.088 0.000 0.793 312 E CB 1.910 31.686 29.700 0.127 0.000 1.311 312 E HN -0.206 nan 8.360 nan 0.000 0.460 313 P HA -0.038 nan 4.420 nan 0.000 0.268 313 P C -0.663 176.785 177.300 0.246 0.000 1.208 313 P CA -0.274 62.984 63.100 0.263 0.000 0.777 313 P CB 0.468 32.272 31.700 0.173 0.000 0.875 314 V N 4.174 124.103 119.914 0.024 0.000 2.529 314 V HA -0.021 4.101 4.120 0.004 0.000 0.292 314 V C 0.372 176.451 176.094 -0.025 0.000 1.028 314 V CA 0.245 62.432 62.300 -0.188 0.000 1.074 314 V CB -0.773 30.716 31.823 -0.557 0.000 0.958 314 V HN 0.485 nan 8.190 nan 0.000 0.481 315 H N 4.884 123.921 119.070 -0.056 0.000 2.836 315 H HA 0.378 4.937 4.556 0.004 0.000 0.368 315 H C 1.356 176.577 175.328 -0.180 0.000 1.164 315 H CA 0.086 56.083 56.048 -0.084 0.000 1.425 315 H CB 0.561 30.316 29.762 -0.013 0.000 1.414 315 H HN 1.071 nan 8.280 nan 0.000 0.614 316 G N 0.817 109.497 108.800 -0.200 0.000 2.157 316 G HA2 -0.273 3.689 3.960 0.004 0.000 0.248 316 G HA3 -0.273 3.689 3.960 0.004 0.000 0.248 316 G C -0.054 174.490 174.900 -0.594 0.000 0.979 316 G CA 0.126 45.011 45.100 -0.359 0.000 0.650 316 G HN 0.493 nan 8.290 nan 0.000 0.529 317 V N 1.758 121.295 119.914 -0.628 0.000 2.304 317 V HA 0.554 4.676 4.120 0.004 0.000 0.262 317 V C -0.226 175.615 176.094 -0.423 0.000 1.061 317 V CA -0.660 61.423 62.300 -0.362 0.000 0.872 317 V CB -0.013 31.726 31.823 -0.141 0.000 1.077 317 V HN 0.263 nan 8.190 nan 0.000 0.480 318 Y N 3.121 123.474 120.300 0.088 0.000 2.446 318 Y HA 0.458 5.010 4.550 0.004 0.000 0.338 318 Y C -0.105 175.869 175.900 0.124 0.000 1.055 318 Y CA -1.523 56.648 58.100 0.119 0.000 1.101 318 Y CB 1.186 39.696 38.460 0.084 0.000 1.221 318 Y HN 0.615 nan 8.280 nan 0.000 0.460 319 Y N 3.030 123.460 120.300 0.217 0.000 2.359 319 Y HA 0.174 4.727 4.550 0.004 0.000 0.334 319 Y C -0.143 175.784 175.900 0.045 0.000 1.058 319 Y CA -0.378 57.764 58.100 0.070 0.000 1.244 319 Y CB 0.550 39.079 38.460 0.115 0.000 1.187 319 Y HN 0.616 nan 8.280 nan 0.000 0.510 320 D N 8.474 128.466 120.400 -0.680 0.000 2.329 320 D HA 0.212 4.854 4.640 0.004 0.000 0.232 320 D C -2.155 173.522 176.300 -1.040 0.000 1.088 320 D CA -2.008 51.639 54.000 -0.588 0.000 0.835 320 D CB 2.149 42.755 40.800 -0.324 0.000 1.078 320 D HN 0.424 nan 8.370 nan 0.000 0.495 321 P HA -0.095 nan 4.420 nan 0.000 0.225 321 P C 0.987 178.178 177.300 -0.182 0.000 1.148 321 P CA 0.775 63.705 63.100 -0.283 0.000 0.779 321 P CB 0.216 31.975 31.700 0.098 0.000 0.780 322 S N -3.080 112.501 115.700 -0.198 0.000 2.597 322 S HA 0.197 4.669 4.470 0.004 0.000 0.224 322 S C 0.638 175.152 174.600 -0.143 0.000 0.955 322 S CA -0.189 57.939 58.200 -0.119 0.000 0.933 322 S CB -0.377 62.775 63.200 -0.080 0.000 0.788 322 S HN -0.163 nan 8.310 nan 0.000 0.488 323 K N 1.677 121.941 120.400 -0.228 0.000 2.328 323 K HA 0.494 4.816 4.320 0.004 0.000 0.246 323 K C -1.183 175.288 176.600 -0.216 0.000 0.955 323 K CA -0.741 55.424 56.287 -0.204 0.000 0.817 323 K CB 0.989 33.354 32.500 -0.225 0.000 1.208 323 K HN 0.067 nan 8.250 nan 0.000 0.432 324 D N 1.087 121.382 120.400 -0.175 0.000 2.414 324 D HA 0.069 4.711 4.640 0.004 0.000 0.242 324 D C -0.352 175.791 176.300 -0.261 0.000 1.129 324 D CA -0.221 53.672 54.000 -0.178 0.000 0.885 324 D CB 0.564 41.276 40.800 -0.147 0.000 1.198 324 D HN 0.079 nan 8.370 nan 0.000 0.437 325 L N 3.665 124.728 121.223 -0.266 0.000 2.261 325 L HA 0.338 4.680 4.340 0.004 0.000 0.289 325 L C -0.464 176.154 176.870 -0.419 0.000 1.059 325 L CA -0.117 54.501 54.840 -0.370 0.000 0.816 325 L CB 0.309 42.167 42.059 -0.335 0.000 1.191 325 L HN 0.272 nan 8.230 nan 0.000 0.431 326 I N 4.020 124.240 120.570 -0.584 0.000 2.428 326 I HA 0.643 4.815 4.170 0.004 0.000 0.296 326 I C 0.094 175.842 176.117 -0.615 0.000 0.985 326 I CA -0.682 60.240 61.300 -0.631 0.000 1.260 326 I CB 1.654 39.143 38.000 -0.851 0.000 1.389 326 I HN 0.668 nan 8.210 nan 0.000 0.484 327 A N 5.431 127.947 122.820 -0.508 0.000 2.411 327 A HA 0.536 4.858 4.320 0.004 0.000 0.285 327 A C -0.724 176.723 177.584 -0.229 0.000 1.129 327 A CA -0.578 51.177 52.037 -0.471 0.000 0.736 327 A CB 0.742 19.126 19.000 -1.026 0.000 1.186 327 A HN 0.760 nan 8.150 nan 0.000 0.445 328 E N 1.722 121.921 120.200 -0.002 0.000 2.204 328 E HA 0.618 4.970 4.350 0.004 0.000 0.276 328 E C -0.947 175.714 176.600 0.102 0.000 0.974 328 E CA -0.434 56.008 56.400 0.070 0.000 0.815 328 E CB 2.072 31.839 29.700 0.111 0.000 1.119 328 E HN 0.640 nan 8.360 nan 0.000 0.393 329 I N 2.232 122.879 120.570 0.128 0.000 2.569 329 I HA 0.226 4.398 4.170 0.004 0.000 0.296 329 I C -0.727 175.522 176.117 0.221 0.000 1.028 329 I CA -0.894 60.524 61.300 0.197 0.000 1.082 329 I CB 1.910 40.028 38.000 0.197 0.000 1.264 329 I HN 0.347 nan 8.210 nan 0.000 0.429 330 Q N 4.429 124.378 119.800 0.248 0.000 2.337 330 Q HA 0.380 4.723 4.340 0.004 0.000 0.266 330 Q C -0.754 175.365 176.000 0.197 0.000 1.023 330 Q CA -0.759 55.152 55.803 0.181 0.000 0.829 330 Q CB 2.449 31.231 28.738 0.073 0.000 1.306 330 Q HN 0.322 nan 8.270 nan 0.000 0.449 331 K N 1.903 122.312 120.400 0.016 0.000 2.312 331 K HA 0.101 4.424 4.320 0.004 0.000 0.287 331 K C -0.020 176.339 176.600 -0.400 0.000 1.062 331 K CA -0.045 55.931 56.287 -0.518 0.000 0.934 331 K CB 0.674 32.876 32.500 -0.495 0.000 1.027 331 K HN 0.561 nan 8.250 nan 0.000 0.478 332 Q N 2.363 121.863 119.800 -0.499 0.000 2.319 332 Q HA 0.165 4.507 4.340 0.004 0.000 0.209 332 Q C 0.585 176.408 176.000 -0.295 0.000 0.884 332 Q CA 0.526 56.156 55.803 -0.288 0.000 0.938 332 Q CB 1.122 29.753 28.738 -0.178 0.000 1.098 332 Q HN 1.012 nan 8.270 nan 0.000 0.517 333 G N 1.312 109.855 108.800 -0.428 0.000 2.710 333 G HA2 -0.232 3.731 3.960 0.004 0.000 0.668 333 G HA3 -0.232 3.731 3.960 0.004 0.000 0.668 333 G C -0.498 174.260 174.900 -0.238 0.000 1.320 333 G CA -0.390 44.532 45.100 -0.296 0.000 0.860 333 G HN 0.136 nan 8.290 nan 0.000 0.538 334 Q N -1.422 118.289 119.800 -0.148 0.000 2.378 334 Q HA -0.239 4.103 4.340 0.004 0.000 0.296 334 Q C 1.734 177.691 176.000 -0.071 0.000 1.209 334 Q CA 2.627 58.375 55.803 -0.091 0.000 0.910 334 Q CB -1.891 26.802 28.738 -0.075 0.000 1.240 334 Q HN 2.928 nan 8.270 nan 0.000 0.499 335 G N -0.616 108.143 108.800 -0.067 0.000 2.148 335 G HA2 -0.326 3.636 3.960 0.004 0.000 0.254 335 G HA3 -0.326 3.636 3.960 0.004 0.000 0.254 335 G C -0.027 174.906 174.900 0.056 0.000 0.981 335 G CA 0.665 45.798 45.100 0.055 0.000 0.670 335 G HN 0.437 nan 8.290 nan 0.000 0.528 336 Q N -1.182 118.524 119.800 -0.156 0.000 2.293 336 Q HA 0.652 4.994 4.340 0.004 0.000 0.261 336 Q C -0.732 175.078 176.000 -0.316 0.000 0.960 336 Q CA -0.701 55.044 55.803 -0.096 0.000 0.882 336 Q CB 1.301 29.989 28.738 -0.083 0.000 1.275 336 Q HN 0.394 nan 8.270 nan 0.000 0.445 337 W N 0.520 121.897 121.300 0.128 0.000 2.950 337 W HA 0.541 5.204 4.660 0.004 0.000 0.340 337 W C -0.562 176.039 176.519 0.136 0.000 1.139 337 W CA -0.640 56.795 57.345 0.149 0.000 1.188 337 W CB 1.853 31.448 29.460 0.224 0.000 1.426 337 W HN 0.485 nan 8.180 nan 0.000 0.531 338 T N -0.417 114.333 114.554 0.326 0.000 2.861 338 T HA 0.771 5.123 4.350 0.004 0.000 0.287 338 T C -1.192 173.590 174.700 0.136 0.000 1.003 338 T CA -0.708 61.465 62.100 0.121 0.000 0.977 338 T CB 1.410 70.257 68.868 -0.035 0.000 0.996 338 T HN 0.481 nan 8.240 nan 0.000 0.448 339 Y N 0.255 120.534 120.300 -0.034 0.000 2.638 339 Y HA 0.861 5.413 4.550 0.003 0.000 0.339 339 Y C -1.347 174.492 175.900 -0.101 0.000 1.084 339 Y CA -1.465 56.599 58.100 -0.059 0.000 1.068 339 Y CB 1.689 40.142 38.460 -0.012 0.000 1.294 339 Y HN 0.625 nan 8.280 nan 0.000 0.480 340 Q N 1.760 121.685 119.800 0.210 0.000 2.281 340 Q HA 0.536 4.878 4.340 0.004 0.000 0.263 340 Q C -1.688 174.452 176.000 0.234 0.000 0.989 340 Q CA -0.445 55.456 55.803 0.163 0.000 0.852 340 Q CB 2.944 31.715 28.738 0.054 0.000 1.337 340 Q HN 0.735 nan 8.270 nan 0.000 0.418 341 I N 3.821 124.517 120.570 0.211 0.000 2.330 341 I HA 0.555 4.728 4.170 0.004 0.000 0.289 341 I C -0.935 175.223 176.117 0.069 0.000 1.001 341 I CA -0.975 60.348 61.300 0.040 0.000 1.193 341 I CB 0.310 38.339 38.000 0.049 0.000 1.345 341 I HN 0.671 nan 8.210 nan 0.000 0.461 342 Y N 3.265 123.486 120.300 -0.132 0.000 2.625 342 Y HA 0.470 5.022 4.550 0.003 0.000 0.338 342 Y C -0.158 175.647 175.900 -0.160 0.000 1.123 342 Y CA -0.915 57.111 58.100 -0.122 0.000 1.046 342 Y CB 1.248 39.657 38.460 -0.085 0.000 1.299 342 Y HN 0.424 nan 8.280 nan 0.000 0.464 343 Q N 0.279 119.972 119.800 -0.179 0.000 2.442 343 Q HA 0.201 4.543 4.340 0.004 0.000 0.228 343 Q C -0.420 175.562 176.000 -0.029 0.000 0.902 343 Q CA 0.201 55.858 55.803 -0.244 0.000 0.933 343 Q CB 1.283 29.884 28.738 -0.227 0.000 1.071 343 Q HN 0.733 nan 8.270 nan 0.000 0.562 344 E N 1.468 121.757 120.200 0.149 0.000 2.199 344 E HA 0.284 4.637 4.350 0.004 0.000 0.269 344 E C -2.616 174.139 176.600 0.260 0.000 0.899 344 E CA -2.766 53.737 56.400 0.172 0.000 0.772 344 E CB 1.717 31.460 29.700 0.071 0.000 1.155 344 E HN -0.193 nan 8.360 nan 0.000 0.408 345 P HA -0.088 nan 4.420 nan 0.000 0.260 345 P C -0.625 176.649 177.300 -0.044 0.000 1.172 345 P CA 0.873 63.913 63.100 -0.100 0.000 0.760 345 P CB -0.034 31.689 31.700 0.038 0.000 0.773 346 F N 0.419 120.199 119.950 -0.284 0.000 2.748 346 F HA -0.278 4.252 4.527 0.004 0.000 0.370 346 F C 0.831 176.528 175.800 -0.171 0.000 0.620 346 F CA 1.049 58.917 58.000 -0.221 0.000 1.233 346 F CB -1.226 37.636 39.000 -0.229 0.000 1.708 346 F HN 0.359 nan 8.300 nan 0.000 0.298 347 K N 1.506 121.916 120.400 0.017 0.000 2.559 347 K HA 0.234 4.556 4.320 0.004 0.000 0.236 347 K C -0.319 176.334 176.600 0.087 0.000 1.185 347 K CA -0.423 55.883 56.287 0.031 0.000 1.157 347 K CB -0.061 32.462 32.500 0.037 0.000 1.782 347 K HN 0.081 nan 8.250 nan 0.000 0.419 348 N N 1.776 120.523 118.700 0.077 0.000 2.452 348 N HA 0.016 4.758 4.740 0.004 0.000 0.266 348 N C 0.988 176.581 175.510 0.138 0.000 1.209 348 N CA 0.086 53.223 53.050 0.144 0.000 0.929 348 N CB 0.688 39.252 38.487 0.128 0.000 1.063 348 N HN 0.295 nan 8.380 nan 0.000 0.472 349 L N 1.189 122.510 121.223 0.163 0.000 2.418 349 L HA 0.126 4.468 4.340 0.004 0.000 0.218 349 L C 0.828 177.880 176.870 0.303 0.000 1.125 349 L CA 0.629 55.602 54.840 0.222 0.000 0.835 349 L CB -0.012 42.168 42.059 0.202 0.000 0.953 349 L HN 0.545 nan 8.230 nan 0.000 0.454 350 K N -0.605 119.952 120.400 0.262 0.000 2.639 350 K HA 0.336 4.658 4.320 0.004 0.000 0.279 350 K C -1.359 175.348 176.600 0.178 0.000 0.976 350 K CA -0.480 55.958 56.287 0.252 0.000 0.861 350 K CB 1.717 34.433 32.500 0.359 0.000 1.436 350 K HN -0.101 nan 8.250 nan 0.000 0.400 351 T N -0.673 113.921 114.554 0.067 0.000 2.923 351 T HA 0.863 5.215 4.350 0.004 0.000 0.311 351 T C -0.338 174.109 174.700 -0.421 0.000 1.183 351 T CA -0.409 61.602 62.100 -0.149 0.000 1.020 351 T CB 1.843 70.686 68.868 -0.042 0.000 1.165 351 T HN 0.808 nan 8.240 nan 0.000 0.482 352 G N 1.021 109.154 108.800 -1.111 0.000 2.600 352 G HA2 0.715 4.677 3.960 0.004 0.000 0.293 352 G HA3 0.715 4.677 3.960 0.004 0.000 0.293 352 G C -1.847 172.589 174.900 -0.774 0.000 1.408 352 G CA -1.261 43.230 45.100 -1.016 0.000 0.782 352 G HN 0.957 nan 8.290 nan 0.000 0.482 353 K N -1.515 118.772 120.400 -0.187 0.000 2.352 353 K HA 0.803 5.125 4.320 0.004 0.000 0.240 353 K C -1.917 174.877 176.600 0.323 0.000 1.017 353 K CA -1.150 55.183 56.287 0.077 0.000 0.851 353 K CB 2.832 35.365 32.500 0.055 0.000 1.261 353 K HN 0.563 nan 8.250 nan 0.000 0.451 354 Y N -0.119 120.313 120.300 0.221 0.000 2.348 354 Y HA 0.493 5.044 4.550 0.003 0.000 0.321 354 Y C -2.088 173.964 175.900 0.252 0.000 1.163 354 Y CA -0.463 57.770 58.100 0.222 0.000 1.070 354 Y CB 1.904 40.497 38.460 0.223 0.000 1.250 354 Y HN 0.923 nan 8.280 nan 0.000 0.425 355 A N 6.836 129.368 122.820 -0.479 0.000 2.355 355 A HA 0.730 5.053 4.320 0.004 0.000 0.317 355 A C -0.503 176.809 177.584 -0.454 0.000 1.094 355 A CA -0.920 50.947 52.037 -0.283 0.000 0.764 355 A CB 1.023 19.943 19.000 -0.133 0.000 1.230 355 A HN 0.988 nan 8.150 nan 0.000 0.448 363 N N -0.676 117.983 118.700 -0.069 0.000 2.902 363 N HA 0.572 5.314 4.740 0.004 0.000 0.268 363 N C -0.011 175.507 175.510 0.014 0.000 1.450 363 N CA -0.912 52.111 53.050 -0.044 0.000 0.819 363 N CB 0.477 38.901 38.487 -0.106 0.000 1.540 363 N HN 0.372 nan 8.380 nan 0.000 0.545 364 D N -0.251 120.201 120.400 0.087 0.000 2.103 364 D HA -0.145 4.497 4.640 0.004 0.000 0.190 364 D C 1.732 178.114 176.300 0.137 0.000 0.997 364 D CA 1.392 55.552 54.000 0.267 0.000 0.833 364 D CB -0.370 40.589 40.800 0.265 0.000 0.961 364 D HN 0.328 nan 8.370 nan 0.000 0.447 365 V N 0.936 120.859 119.914 0.014 0.000 2.233 365 V HA -0.282 3.841 4.120 0.004 0.000 0.247 365 V C 2.455 178.394 176.094 -0.259 0.000 1.050 365 V CA 1.972 64.256 62.300 -0.026 0.000 1.010 365 V CB -0.532 31.320 31.823 0.049 0.000 0.637 365 V HN 0.226 nan 8.190 nan 0.000 0.444 366 K N -0.300 119.697 120.400 -0.673 0.000 2.000 366 K HA -0.318 4.005 4.320 0.004 0.000 0.218 366 K C 2.287 178.651 176.600 -0.393 0.000 1.053 366 K CA 2.452 58.118 56.287 -1.035 0.000 0.946 366 K CB -0.322 31.543 32.500 -1.058 0.000 0.723 366 K HN 0.565 nan 8.250 nan 0.000 0.446 367 Q N 0.333 120.010 119.800 -0.204 0.000 2.012 367 Q HA -0.251 4.091 4.340 0.004 0.000 0.211 367 Q C 2.230 177.991 176.000 -0.399 0.000 1.009 367 Q CA 2.073 57.834 55.803 -0.070 0.000 0.866 367 Q CB -0.421 28.441 28.738 0.207 0.000 0.945 367 Q HN 0.309 nan 8.270 nan 0.000 0.414 368 L N 0.971 121.850 121.223 -0.573 0.000 1.997 368 L HA -0.264 4.078 4.340 0.004 0.000 0.216 368 L C 2.593 179.296 176.870 -0.278 0.000 1.074 368 L CA 2.731 57.163 54.840 -0.680 0.000 0.763 368 L CB -1.240 40.577 42.059 -0.403 0.000 0.890 368 L HN 0.538 nan 8.230 nan 0.000 0.434 369 T N -3.562 110.974 114.554 -0.031 0.000 2.674 369 T HA -0.231 4.121 4.350 0.004 0.000 0.265 369 T C 1.706 176.367 174.700 -0.066 0.000 1.039 369 T CA 1.421 63.627 62.100 0.177 0.000 1.150 369 T CB -0.805 68.222 68.868 0.265 0.000 0.864 369 T HN 0.534 nan 8.240 nan 0.000 0.427 370 E N 1.667 121.752 120.200 -0.191 0.000 2.147 370 E HA -0.154 4.198 4.350 0.004 0.000 0.199 370 E C 2.593 178.846 176.600 -0.579 0.000 1.005 370 E CA 1.207 57.431 56.400 -0.293 0.000 0.810 370 E CB -0.462 29.152 29.700 -0.143 0.000 0.736 370 E HN 0.733 nan 8.360 nan 0.000 0.460 371 A N 0.915 123.239 122.820 -0.828 0.000 1.835 371 A HA -0.160 4.162 4.320 0.004 0.000 0.215 371 A C 2.556 179.845 177.584 -0.492 0.000 1.199 371 A CA 1.462 52.908 52.037 -0.985 0.000 0.615 371 A CB -0.918 17.535 19.000 -0.912 0.000 0.838 371 A HN 0.121 nan 8.150 nan 0.000 0.444 372 V N 0.392 120.119 119.914 -0.313 0.000 2.278 372 V HA -0.418 3.704 4.120 0.004 0.000 0.251 372 V C 2.701 178.737 176.094 -0.098 0.000 1.062 372 V CA 2.567 64.724 62.300 -0.239 0.000 1.038 372 V CB -1.208 30.379 31.823 -0.392 0.000 0.646 372 V HN 0.671 nan 8.190 nan 0.000 0.447 373 Q N -0.314 119.399 119.800 -0.146 0.000 2.084 373 Q HA -0.255 4.087 4.340 0.004 0.000 0.202 373 Q C 2.419 178.311 176.000 -0.180 0.000 0.978 373 Q CA 1.852 57.600 55.803 -0.092 0.000 0.844 373 Q CB -0.310 28.179 28.738 -0.415 0.000 0.898 373 Q HN 0.654 nan 8.270 nan 0.000 0.426 374 K N 1.257 121.444 120.400 -0.356 0.000 2.002 374 K HA -0.183 4.139 4.320 0.004 0.000 0.209 374 K C 2.010 178.400 176.600 -0.349 0.000 1.048 374 K CA 1.336 57.393 56.287 -0.383 0.000 0.930 374 K CB -0.187 32.088 32.500 -0.376 0.000 0.714 374 K HN 0.135 nan 8.250 nan 0.000 0.438 375 I N 1.242 121.601 120.570 -0.353 0.000 2.194 375 I HA -0.307 3.866 4.170 0.004 0.000 0.246 375 I C 2.276 178.288 176.117 -0.176 0.000 1.093 375 I CA 1.665 62.741 61.300 -0.372 0.000 1.355 375 I CB -0.391 37.384 38.000 -0.375 0.000 1.046 375 I HN 0.328 nan 8.210 nan 0.000 0.413 376 T N -0.264 114.292 114.554 0.004 0.000 2.614 376 T HA -0.198 4.154 4.350 0.004 0.000 0.263 376 T C 1.912 176.451 174.700 -0.268 0.000 1.055 376 T CA 2.161 64.192 62.100 -0.116 0.000 1.162 376 T CB -0.578 68.122 68.868 -0.280 0.000 0.863 376 T HN 0.333 nan 8.240 nan 0.000 0.414 377 T N 2.242 116.691 114.554 -0.175 0.000 2.653 377 T HA -0.222 4.130 4.350 0.004 0.000 0.267 377 T C 1.918 176.578 174.700 -0.067 0.000 1.037 377 T CA 1.825 63.927 62.100 0.003 0.000 1.159 377 T CB -0.474 68.482 68.868 0.145 0.000 0.859 377 T HN 0.545 nan 8.240 nan 0.000 0.449 378 E N 0.563 120.647 120.200 -0.193 0.000 2.031 378 E HA -0.093 4.259 4.350 0.004 0.000 0.193 378 E C 2.688 179.233 176.600 -0.092 0.000 0.994 378 E CA 1.301 57.573 56.400 -0.214 0.000 0.800 378 E CB -0.249 29.078 29.700 -0.622 0.000 0.752 378 E HN 0.359 nan 8.360 nan 0.000 0.447 379 S N 1.067 116.741 115.700 -0.044 0.000 2.389 379 S HA -0.223 4.249 4.470 0.004 0.000 0.231 379 S C 2.031 176.660 174.600 0.049 0.000 1.052 379 S CA 1.190 59.508 58.200 0.197 0.000 1.053 379 S CB -0.332 62.918 63.200 0.084 0.000 0.886 379 S HN 0.203 nan 8.310 nan 0.000 0.456 380 I N 0.773 121.237 120.570 -0.178 0.000 2.072 380 I HA -0.162 4.010 4.170 0.004 0.000 0.235 380 I C 2.266 178.301 176.117 -0.136 0.000 1.058 380 I CA 1.006 62.134 61.300 -0.287 0.000 1.320 380 I CB -0.792 36.842 38.000 -0.609 0.000 1.047 380 I HN 0.129 nan 8.210 nan 0.000 0.397 381 V N 1.371 121.188 119.914 -0.162 0.000 2.277 381 V HA -0.338 3.784 4.120 0.004 0.000 0.253 381 V C 2.282 178.379 176.094 0.004 0.000 1.067 381 V CA 2.307 64.576 62.300 -0.053 0.000 1.047 381 V CB -0.551 31.329 31.823 0.095 0.000 0.649 381 V HN 0.336 nan 8.190 nan 0.000 0.447 382 I N -2.031 118.407 120.570 -0.220 0.000 2.193 382 I HA -0.171 4.001 4.170 0.004 0.000 0.240 382 I C 2.203 177.798 176.117 -0.870 0.000 1.084 382 I CA 1.671 62.602 61.300 -0.614 0.000 1.365 382 I CB -0.294 36.940 38.000 -1.276 0.000 1.064 382 I HN 0.358 nan 8.210 nan 0.000 0.410 383 W N -0.233 120.767 121.300 -0.500 0.000 2.915 383 W HA 0.366 5.028 4.660 0.003 0.000 0.276 383 W C 1.512 177.473 176.519 -0.930 0.000 1.215 383 W CA 0.777 57.633 57.345 -0.815 0.000 1.514 383 W CB -0.232 28.793 29.460 -0.725 0.000 1.017 383 W HN 0.331 nan 8.180 nan 0.000 0.598 384 G N 1.721 110.258 108.800 -0.438 0.000 2.141 384 G HA2 -0.278 3.684 3.960 0.004 0.000 0.242 384 G HA3 -0.278 3.684 3.960 0.004 0.000 0.242 384 G C 0.039 175.087 174.900 0.247 0.000 0.982 384 G CA 0.458 45.572 45.100 0.023 0.000 0.662 384 G HN 0.209 nan 8.290 nan 0.000 0.527 385 K N 0.732 121.207 120.400 0.125 0.000 2.422 385 K HA 0.617 4.939 4.320 0.004 0.000 0.251 385 K C 0.409 177.017 176.600 0.013 0.000 0.933 385 K CA -0.034 56.349 56.287 0.160 0.000 0.798 385 K CB 1.395 33.991 32.500 0.160 0.000 1.238 385 K HN 0.273 nan 8.250 nan 0.000 0.428 386 T N 1.382 115.934 114.554 -0.003 0.000 2.897 386 T HA 0.420 4.773 4.350 0.004 0.000 0.294 386 T C -2.032 172.636 174.700 -0.055 0.000 1.004 386 T CA -1.374 60.669 62.100 -0.095 0.000 1.106 386 T CB 1.111 69.931 68.868 -0.080 0.000 0.949 386 T HN 0.375 nan 8.240 nan 0.000 0.520 387 P HA 0.358 nan 4.420 nan 0.000 0.277 387 P C -1.019 176.196 177.300 -0.142 0.000 1.271 387 P CA -0.813 62.143 63.100 -0.241 0.000 0.795 387 P CB 0.826 32.234 31.700 -0.487 0.000 1.101 388 K N 0.659 120.931 120.400 -0.213 0.000 2.425 388 K HA 0.401 4.723 4.320 0.004 0.000 0.259 388 K C -0.486 176.052 176.600 -0.104 0.000 0.978 388 K CA -0.427 55.823 56.287 -0.061 0.000 0.883 388 K CB 0.521 32.963 32.500 -0.097 0.000 1.110 388 K HN 0.286 nan 8.250 nan 0.000 0.436 389 F N 1.714 121.595 119.950 -0.115 0.000 2.380 389 F HA 0.282 4.811 4.527 0.004 0.000 0.325 389 F C 0.752 176.445 175.800 -0.178 0.000 1.136 389 F CA -0.423 57.495 58.000 -0.137 0.000 1.171 389 F CB 0.628 39.541 39.000 -0.145 0.000 1.230 389 F HN 0.114 nan 8.300 nan 0.000 0.554 390 K N 2.992 123.416 120.400 0.040 0.000 2.559 390 K HA 0.454 4.776 4.320 0.004 0.000 0.249 390 K C -1.373 175.185 176.600 -0.070 0.000 0.958 390 K CA -0.379 55.877 56.287 -0.052 0.000 0.901 390 K CB 1.340 33.839 32.500 -0.002 0.000 1.124 390 K HN 0.438 nan 8.250 nan 0.000 0.437 391 L N 4.576 125.662 121.223 -0.228 0.000 2.289 391 L HA 0.363 4.705 4.340 0.004 0.000 0.285 391 L C -1.871 174.992 176.870 -0.012 0.000 1.049 391 L CA -2.050 52.663 54.840 -0.212 0.000 0.804 391 L CB 0.980 42.696 42.059 -0.572 0.000 1.195 391 L HN 0.336 nan 8.230 nan 0.000 0.428 392 P HA 0.282 nan 4.420 nan 0.000 0.231 392 P C -0.599 176.797 177.300 0.160 0.000 1.811 392 P CA 0.278 63.458 63.100 0.134 0.000 1.051 392 P CB 0.613 32.426 31.700 0.188 0.000 1.951 393 I N -0.680 119.984 120.570 0.157 0.000 3.021 393 I HA 0.220 4.392 4.170 0.004 0.000 0.305 393 I C -1.396 174.764 176.117 0.072 0.000 1.434 393 I CA -1.060 60.329 61.300 0.149 0.000 0.969 393 I CB 2.828 40.946 38.000 0.197 0.000 1.328 393 I HN -0.118 nan 8.210 nan 0.000 0.486 394 Q N 4.070 123.872 119.800 0.003 0.000 2.288 394 Q HA 0.144 4.486 4.340 0.004 0.000 0.258 394 Q C 0.702 176.493 176.000 -0.349 0.000 0.957 394 Q CA 0.035 55.777 55.803 -0.102 0.000 0.919 394 Q CB 1.670 30.403 28.738 -0.008 0.000 1.185 394 Q HN 0.552 nan 8.270 nan 0.000 0.408 395 K N 2.892 122.882 120.400 -0.683 0.000 2.034 395 K HA -0.293 4.029 4.320 0.004 0.000 0.214 395 K C 1.065 177.390 176.600 -0.459 0.000 1.051 395 K CA 2.267 57.896 56.287 -1.097 0.000 0.931 395 K CB 0.211 32.211 32.500 -0.834 0.000 0.715 395 K HN 0.579 nan 8.250 nan 0.000 0.446 396 E N 0.012 120.123 120.200 -0.149 0.000 2.136 396 E HA -0.207 4.145 4.350 0.004 0.000 0.202 396 E C 1.982 178.614 176.600 0.055 0.000 1.019 396 E CA 2.190 58.636 56.400 0.077 0.000 0.819 396 E CB -0.588 29.218 29.700 0.177 0.000 0.739 396 E HN 0.397 nan 8.360 nan 0.000 0.458 397 T N 0.296 114.889 114.554 0.065 0.000 2.643 397 T HA -0.185 4.167 4.350 0.004 0.000 0.264 397 T C 1.315 176.145 174.700 0.218 0.000 1.045 397 T CA 1.240 63.461 62.100 0.203 0.000 1.155 397 T CB -0.578 68.416 68.868 0.210 0.000 0.863 397 T HN 0.401 nan 8.240 nan 0.000 0.420 398 W N 2.409 123.657 121.300 -0.086 0.000 2.315 398 W HA -0.205 4.457 4.660 0.003 0.000 0.323 398 W C 1.921 178.417 176.519 -0.038 0.000 1.233 398 W CA 1.589 58.886 57.345 -0.080 0.000 1.267 398 W CB -0.319 28.989 29.460 -0.253 0.000 1.160 398 W HN 0.243 nan 8.180 nan 0.000 0.474 399 E N -0.185 119.932 120.200 -0.138 0.000 2.233 399 E HA -0.201 4.152 4.350 0.004 0.000 0.199 399 E C 1.964 178.341 176.600 -0.371 0.000 1.004 399 E CA 2.207 58.338 56.400 -0.447 0.000 0.819 399 E CB -0.777 28.062 29.700 -1.434 0.000 0.738 399 E HN 0.337 nan 8.360 nan 0.000 0.478 400 T N -0.932 113.481 114.554 -0.235 0.000 2.852 400 T HA -0.086 4.266 4.350 0.004 0.000 0.256 400 T C 1.338 175.664 174.700 -0.622 0.000 1.038 400 T CA 1.105 62.978 62.100 -0.377 0.000 1.141 400 T CB -0.225 68.375 68.868 -0.446 0.000 0.869 400 T HN 0.314 nan 8.240 nan 0.000 0.439 401 W N 0.891 122.113 121.300 -0.130 0.000 3.013 401 W HA 0.283 4.945 4.660 0.003 0.000 0.280 401 W C 2.054 178.409 176.519 -0.272 0.000 1.249 401 W CA -1.196 56.056 57.345 -0.156 0.000 1.577 401 W CB -0.356 29.137 29.460 0.054 0.000 1.057 401 W HN 0.344 nan 8.180 nan 0.000 0.613 402 W N 1.928 122.941 121.300 -0.478 0.000 2.321 402 W HA -0.258 4.404 4.660 0.003 0.000 0.306 402 W C 1.557 177.895 176.519 -0.303 0.000 1.217 402 W CA 2.406 59.321 57.345 -0.717 0.000 1.257 402 W CB -1.826 26.589 29.460 -1.743 0.000 1.145 402 W HN -0.007 nan 8.180 nan 0.000 0.509 403 T N -1.085 112.644 114.554 -1.376 0.000 3.007 403 T HA -0.163 4.189 4.350 0.004 0.000 0.270 403 T C 1.433 175.837 174.700 -0.493 0.000 1.107 403 T CA 1.453 62.833 62.100 -1.199 0.000 1.118 403 T CB -0.388 67.777 68.868 -1.172 0.000 0.889 403 T HN 0.078 nan 8.240 nan 0.000 0.506 404 E N 0.742 120.662 120.200 -0.468 0.000 2.208 404 E HA -0.009 4.344 4.350 0.004 0.000 0.193 404 E C 0.864 177.104 176.600 -0.601 0.000 0.988 404 E CA 0.993 57.066 56.400 -0.545 0.000 0.828 404 E CB -0.125 29.118 29.700 -0.761 0.000 0.763 404 E HN 0.849 nan 8.360 nan 0.000 0.478 405 Y N -2.405 117.920 120.300 0.041 0.000 2.432 405 Y HA 0.152 4.704 4.550 0.003 0.000 0.252 405 Y C 0.954 176.927 175.900 0.122 0.000 1.097 405 Y CA -0.981 57.160 58.100 0.069 0.000 1.250 405 Y CB 0.108 38.604 38.460 0.059 0.000 1.245 405 Y HN -0.014 nan 8.280 nan 0.000 0.522 406 W N 3.853 125.202 121.300 0.082 0.000 2.193 406 W HA 0.061 4.723 4.660 0.003 0.000 0.338 406 W C 0.177 176.742 176.519 0.076 0.000 1.310 406 W CA 1.042 58.470 57.345 0.139 0.000 1.243 406 W CB 0.916 30.473 29.460 0.161 0.000 1.165 406 W HN 0.303 nan 8.180 nan 0.000 0.566 407 Q N 3.005 122.593 119.800 -0.353 0.000 2.167 407 Q HA 0.151 4.493 4.340 0.004 0.000 0.251 407 Q C 0.709 176.396 176.000 -0.522 0.000 0.768 407 Q CA -0.171 55.486 55.803 -0.242 0.000 0.944 407 Q CB 0.978 29.667 28.738 -0.083 0.000 1.179 407 Q HN 0.465 nan 8.270 nan 0.000 0.478 408 A N 1.125 123.471 122.820 -0.790 0.000 2.387 408 A HA 0.118 4.440 4.320 0.004 0.000 0.251 408 A C 1.254 178.515 177.584 -0.539 0.000 1.113 408 A CA 0.900 52.334 52.037 -1.005 0.000 0.794 408 A CB 0.137 17.975 19.000 -1.935 0.000 1.069 408 A HN 0.310 nan 8.150 nan 0.000 0.506 409 T N -2.809 111.322 114.554 -0.705 0.000 3.014 409 T HA 0.165 4.518 4.350 0.004 0.000 0.250 409 T C 0.568 175.296 174.700 0.047 0.000 1.060 409 T CA 0.124 62.094 62.100 -0.217 0.000 1.040 409 T CB -0.207 68.553 68.868 -0.180 0.000 0.971 409 T HN 0.697 nan 8.240 nan 0.000 0.497 410 W N 0.736 122.294 121.300 0.430 0.000 2.492 410 W HA 0.771 5.433 4.660 0.003 0.000 0.373 410 W C -0.809 176.018 176.519 0.513 0.000 1.323 410 W CA -1.653 55.947 57.345 0.424 0.000 1.406 410 W CB 0.531 30.257 29.460 0.443 0.000 1.398 410 W HN -0.097 nan 8.180 nan 0.000 0.671 411 I N 2.549 123.563 120.570 0.740 0.000 2.571 411 I HA 0.154 4.327 4.170 0.004 0.000 0.286 411 I C -2.164 174.010 176.117 0.096 0.000 1.134 411 I CA -2.120 59.364 61.300 0.306 0.000 1.052 411 I CB 2.241 40.157 38.000 -0.140 0.000 1.237 411 I HN -0.055 nan 8.210 nan 0.000 0.435 412 P HA 0.168 nan 4.420 nan 0.000 0.274 412 P C -0.609 176.504 177.300 -0.311 0.000 1.246 412 P CA -0.281 62.834 63.100 0.025 0.000 0.795 412 P CB 1.010 32.860 31.700 0.250 0.000 1.006 413 E N 0.505 120.614 120.200 -0.153 0.000 2.354 413 E HA 0.366 4.718 4.350 0.004 0.000 0.269 413 E C -0.991 175.529 176.600 -0.133 0.000 1.036 413 E CA 0.115 56.361 56.400 -0.257 0.000 0.876 413 E CB 0.234 29.867 29.700 -0.112 0.000 1.009 413 E HN 0.370 nan 8.360 nan 0.000 0.416 414 W N 2.093 123.250 121.300 -0.239 0.000 3.118 414 W HA 0.582 5.245 4.660 0.005 0.000 0.328 414 W C -1.412 174.771 176.519 -0.560 0.000 1.239 414 W CA -1.130 55.962 57.345 -0.421 0.000 1.176 414 W CB 0.040 29.083 29.460 -0.696 0.000 1.433 414 W HN 0.548 nan 8.180 nan 0.000 0.562 415 E N 0.533 120.513 120.200 -0.365 0.000 2.408 415 E HA 0.735 5.087 4.350 0.004 0.000 0.275 415 E C -1.870 174.292 176.600 -0.730 0.000 0.935 415 E CA -1.020 55.104 56.400 -0.460 0.000 0.775 415 E CB 2.341 31.957 29.700 -0.139 0.000 1.277 415 E HN 0.258 nan 8.360 nan 0.000 0.455 416 F N 0.926 120.832 119.950 -0.073 0.000 2.443 416 F HA 0.578 5.107 4.527 0.004 0.000 0.335 416 F C 0.340 176.120 175.800 -0.034 0.000 1.104 416 F CA -0.697 57.241 58.000 -0.103 0.000 1.013 416 F CB 1.838 40.766 39.000 -0.120 0.000 1.136 416 F HN 0.491 nan 8.300 nan 0.000 0.470 417 V N -0.713 119.274 119.914 0.122 0.000 3.105 417 V HA 0.637 4.759 4.120 0.004 0.000 0.311 417 V C -1.119 175.027 176.094 0.087 0.000 1.282 417 V CA -1.039 61.314 62.300 0.089 0.000 1.065 417 V CB 2.274 34.130 31.823 0.055 0.000 1.136 417 V HN 0.665 nan 8.190 nan 0.000 0.469 418 N N 0.983 119.723 118.700 0.068 0.000 2.696 418 N HA 0.340 5.083 4.740 0.004 0.000 0.246 418 N C -0.590 174.946 175.510 0.043 0.000 1.057 418 N CA -0.240 52.843 53.050 0.055 0.000 0.867 418 N CB 1.378 39.893 38.487 0.048 0.000 1.141 418 N HN 0.837 nan 8.380 nan 0.000 0.517 419 T N 2.974 117.554 114.554 0.044 0.000 2.778 419 T HA 0.060 4.412 4.350 0.004 0.000 0.282 419 T C -2.067 172.630 174.700 -0.005 0.000 0.983 419 T CA -0.148 61.970 62.100 0.029 0.000 1.193 419 T CB -0.002 68.886 68.868 0.034 0.000 0.938 419 T HN 0.173 nan 8.240 nan 0.000 0.523 420 P HA 0.160 nan 4.420 nan 0.000 0.268 420 P C -1.763 175.457 177.300 -0.133 0.000 1.204 420 P CA -1.372 61.695 63.100 -0.054 0.000 0.768 420 P CB 0.402 32.085 31.700 -0.028 0.000 0.842 421 P HA -0.194 nan 4.420 nan 0.000 0.216 421 P C 1.197 178.277 177.300 -0.367 0.000 1.154 421 P CA 1.473 64.450 63.100 -0.205 0.000 0.865 421 P CB -0.067 31.535 31.700 -0.164 0.000 0.789 422 L N -1.490 119.408 121.223 -0.542 0.000 2.095 422 L HA -0.077 4.266 4.340 0.004 0.000 0.204 422 L C 2.504 178.502 176.870 -1.454 0.000 1.080 422 L CA 0.831 54.987 54.840 -1.140 0.000 0.759 422 L CB -1.178 40.059 42.059 -1.371 0.000 0.914 422 L HN -0.123 nan 8.230 nan 0.000 0.439 423 V N 0.649 120.090 119.914 -0.789 0.000 2.380 423 V HA -0.363 3.760 4.120 0.004 0.000 0.251 423 V C 2.665 178.661 176.094 -0.164 0.000 1.063 423 V CA 2.336 64.466 62.300 -0.283 0.000 1.055 423 V CB -0.328 31.532 31.823 0.063 0.000 0.657 423 V HN 0.489 nan 8.190 nan 0.000 0.455 424 K N -0.491 119.791 120.400 -0.198 0.000 2.026 424 K HA -0.173 4.149 4.320 0.004 0.000 0.208 424 K C 2.225 178.733 176.600 -0.153 0.000 1.048 424 K CA 2.102 58.338 56.287 -0.085 0.000 0.929 424 K CB -0.350 32.079 32.500 -0.118 0.000 0.713 424 K HN 0.571 nan 8.250 nan 0.000 0.439 425 L N 0.323 121.329 121.223 -0.363 0.000 2.265 425 L HA -0.130 4.212 4.340 0.004 0.000 0.215 425 L C 1.327 178.051 176.870 -0.243 0.000 1.117 425 L CA 0.805 55.444 54.840 -0.335 0.000 0.782 425 L CB -0.126 41.656 42.059 -0.463 0.000 0.914 425 L HN 0.384 nan 8.230 nan 0.000 0.441 426 W N -0.955 120.098 121.300 -0.412 0.000 3.256 426 W HA 0.109 4.772 4.660 0.005 0.000 0.269 426 W C 0.297 176.401 176.519 -0.693 0.000 1.310 426 W CA -0.380 56.537 57.345 -0.713 0.000 1.673 426 W CB -0.731 27.845 29.460 -1.473 0.000 1.115 426 W HN 0.088 nan 8.180 nan 0.000 0.686 427 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 427 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 427 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 427 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758