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 3mar_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKKISGGSVV EMQGDEMTRI IWELIKEKLI FPYVELDLHS YDLGIENRDA DATA SEQUENCE TNDQVTKDAA EAIKKHNVGV KCATITPDEK RVEEFKLKQM WKSPNGTIRN DATA SEQUENCE ILGGTVFREA IICKNIPRLV SGWVKPIIIG HHAXXXXXXA TDFVVPGPGK DATA SEQUENCE VEITYTPSDG TQKVTYLVHN FEEGGGVAMG MYNQDKSIED FAHSSFQMAL DATA SEQUENCE SKGWPLYLST KNTILKKYDG RFKDIFQEIY DKQYKSQFEA QKIWYEHRLI DATA SEQUENCE DDMVAQAXXS EGGFIWACKN XXXXXXXXXX XXGYGSLGMM TSVLVCPDGK DATA SEQUENCE TVEAEAAHGT VTRHYRMYQK GQETSTNPIA SIFAWTRGLA HRAKLDNNKE DATA SEQUENCE LAFFANALEE VSIETIEAGF MTKDLAACIK GLPNVQRSDY LNTFEFMDKL DATA SEQUENCE GENLKIKLAQ AKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 3 K N 0.858 121.239 120.400 -0.032 0.000 2.607 3 K HA 0.720 5.039 4.320 -0.001 0.000 0.287 3 K C -1.799 174.766 176.600 -0.058 0.000 0.996 3 K CA -0.975 55.285 56.287 -0.046 0.000 0.876 3 K CB 0.169 32.640 32.500 -0.048 0.000 1.496 3 K HN 0.161 nan 8.250 nan 0.000 0.415 4 K N 0.947 121.297 120.400 -0.084 0.000 2.539 4 K HA -0.089 4.231 4.320 -0.001 0.000 0.271 4 K C -0.343 176.197 176.600 -0.101 0.000 1.004 4 K CA 0.849 57.070 56.287 -0.111 0.000 1.117 4 K CB -0.334 32.085 32.500 -0.135 0.000 0.815 4 K HN 0.496 nan 8.250 nan 0.000 0.481 5 I N 1.972 122.468 120.570 -0.123 0.000 2.474 5 I HA -0.018 4.151 4.170 -0.001 0.000 0.287 5 I C 0.666 176.730 176.117 -0.088 0.000 1.048 5 I CA -0.209 61.030 61.300 -0.101 0.000 1.383 5 I CB 1.491 39.420 38.000 -0.118 0.000 1.412 5 I HN 0.456 nan 8.210 nan 0.000 0.531 6 S N 4.550 120.216 115.700 -0.055 0.000 2.430 6 S HA 0.267 4.736 4.470 -0.001 0.000 0.282 6 S C 0.954 175.543 174.600 -0.018 0.000 1.186 6 S CA -0.155 58.020 58.200 -0.040 0.000 1.060 6 S CB 0.497 63.680 63.200 -0.027 0.000 0.966 6 S HN 0.825 nan 8.310 nan 0.000 0.501 7 G N 3.592 112.384 108.800 -0.014 0.000 2.557 7 G HA2 0.549 4.509 3.960 -0.001 0.000 0.213 7 G HA3 0.549 4.509 3.960 -0.001 0.000 0.213 7 G C 0.762 175.689 174.900 0.046 0.000 1.221 7 G CA 0.453 45.568 45.100 0.025 0.000 0.832 7 G HN 1.370 nan 8.290 nan 0.000 0.556 8 G N -1.197 107.633 108.800 0.050 0.000 2.270 8 G HA2 0.230 4.189 3.960 -0.001 0.000 0.268 8 G HA3 0.230 4.189 3.960 -0.001 0.000 0.268 8 G C -0.559 174.409 174.900 0.114 0.000 1.312 8 G CA 0.251 45.394 45.100 0.073 0.000 1.050 8 G HN 0.810 nan 8.290 nan 0.000 0.474 9 S N -0.657 115.133 115.700 0.151 0.000 2.474 9 S HA 0.621 5.091 4.470 -0.001 0.000 0.276 9 S C -0.145 174.553 174.600 0.164 0.000 1.227 9 S CA -0.063 58.269 58.200 0.220 0.000 1.050 9 S CB 0.435 63.836 63.200 0.336 0.000 0.939 9 S HN 1.381 nan 8.310 nan 0.000 0.490 10 V N 5.268 125.277 119.914 0.158 0.000 2.932 10 V HA 0.405 4.525 4.120 -0.001 0.000 0.307 10 V C -0.795 175.363 176.094 0.106 0.000 1.147 10 V CA -0.876 61.499 62.300 0.126 0.000 0.951 10 V CB 2.342 34.276 31.823 0.184 0.000 1.031 10 V HN 0.630 nan 8.190 nan 0.000 0.426 11 V N 3.079 123.019 119.914 0.044 0.000 2.333 11 V HA 0.406 4.526 4.120 -0.001 0.000 0.274 11 V C 0.196 176.348 176.094 0.097 0.000 1.028 11 V CA -0.356 61.987 62.300 0.072 0.000 0.851 11 V CB 1.206 33.016 31.823 -0.023 0.000 1.000 11 V HN 0.915 nan 8.190 nan 0.000 0.456 12 E N 5.463 125.781 120.200 0.196 0.000 2.283 12 E HA 0.567 4.917 4.350 -0.001 0.000 0.271 12 E C -1.149 175.560 176.600 0.183 0.000 1.031 12 E CA -0.666 55.857 56.400 0.205 0.000 0.868 12 E CB 1.273 31.206 29.700 0.388 0.000 1.094 12 E HN 0.562 nan 8.360 nan 0.000 0.401 13 M N 3.083 122.728 119.600 0.075 0.000 2.263 13 M HA 0.271 4.751 4.480 -0.001 0.000 0.295 13 M C -0.823 175.371 176.300 -0.178 0.000 1.028 13 M CA -0.657 54.623 55.300 -0.033 0.000 0.921 13 M CB 1.926 34.443 32.600 -0.138 0.000 1.601 13 M HN 0.367 nan 8.290 nan 0.000 0.440 14 Q N 1.405 121.136 119.800 -0.116 0.000 2.256 14 Q HA 0.552 4.891 4.340 -0.001 0.000 0.254 14 Q C 0.518 176.348 176.000 -0.284 0.000 0.916 14 Q CA -0.275 55.405 55.803 -0.206 0.000 0.932 14 Q CB 2.244 30.961 28.738 -0.035 0.000 1.207 14 Q HN 0.943 nan 8.270 nan 0.000 0.426 15 G N 2.100 110.657 108.800 -0.405 0.000 2.714 15 G HA2 0.427 4.386 3.960 -0.001 0.000 0.197 15 G HA3 0.427 4.386 3.960 -0.001 0.000 0.197 15 G C -0.757 173.993 174.900 -0.250 0.000 1.449 15 G CA -0.280 44.614 45.100 -0.344 0.000 1.065 15 G HN 0.732 nan 8.290 nan 0.000 0.575 16 D N -2.882 117.367 120.400 -0.252 0.000 2.639 16 D HA 0.513 5.153 4.640 -0.001 0.000 0.271 16 D C -0.204 175.900 176.300 -0.326 0.000 1.254 16 D CA -0.625 53.225 54.000 -0.250 0.000 0.810 16 D CB 1.234 41.891 40.800 -0.240 0.000 1.351 16 D HN 0.663 nan 8.370 nan 0.000 0.427 17 E N -1.591 118.293 120.200 -0.527 0.000 8.077 17 E HA -0.315 4.034 4.350 -0.001 0.000 0.162 17 E C 0.581 176.835 176.600 -0.577 0.000 1.458 17 E CA 0.784 56.618 56.400 -0.944 0.000 2.527 17 E CB -0.332 29.072 29.700 -0.493 0.000 1.500 17 E HN 0.639 nan 8.360 nan 0.000 0.455 18 M N 0.535 119.948 119.600 -0.312 0.000 2.190 18 M HA -0.275 4.204 4.480 -0.001 0.000 0.252 18 M C 2.064 178.320 176.300 -0.073 0.000 1.076 18 M CA 3.314 58.597 55.300 -0.028 0.000 1.079 18 M CB -1.160 31.500 32.600 0.100 0.000 1.303 18 M HN 0.627 nan 8.290 nan 0.000 0.412 19 T N -0.644 113.862 114.554 -0.080 0.000 2.759 19 T HA -0.235 4.114 4.350 -0.001 0.000 0.269 19 T C 1.870 176.593 174.700 0.038 0.000 1.042 19 T CA 2.118 64.210 62.100 -0.013 0.000 1.140 19 T CB -0.407 68.409 68.868 -0.086 0.000 0.864 19 T HN 0.620 nan 8.240 nan 0.000 0.455 20 R N -0.184 120.280 120.500 -0.060 0.000 2.105 20 R HA -0.096 4.244 4.340 -0.001 0.000 0.239 20 R C 2.204 178.558 176.300 0.090 0.000 1.135 20 R CA 1.889 57.993 56.100 0.006 0.000 0.967 20 R CB -0.502 29.749 30.300 -0.082 0.000 0.861 20 R HN 0.423 nan 8.270 nan 0.000 0.442 21 I N 1.639 122.205 120.570 -0.006 0.000 2.179 21 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 21 I C 2.374 178.478 176.117 -0.022 0.000 1.088 21 I CA 1.483 62.753 61.300 -0.050 0.000 1.357 21 I CB -0.385 37.455 38.000 -0.268 0.000 1.051 21 I HN 0.384 nan 8.210 nan 0.000 0.409 22 I N -2.761 117.816 120.570 0.012 0.000 2.676 22 I HA -0.183 3.986 4.170 -0.001 0.000 0.259 22 I C 2.347 178.550 176.117 0.144 0.000 1.194 22 I CA 0.948 62.271 61.300 0.038 0.000 1.473 22 I CB -0.622 37.420 38.000 0.070 0.000 1.096 22 I HN 0.341 nan 8.210 nan 0.000 0.443 23 W N 2.862 124.176 121.300 0.022 0.000 2.380 23 W HA -0.111 4.549 4.660 -0.000 0.000 0.317 23 W C 1.433 177.975 176.519 0.038 0.000 1.196 23 W CA 1.232 58.635 57.345 0.097 0.000 1.307 23 W CB 0.030 29.552 29.460 0.103 0.000 1.157 23 W HN 0.144 nan 8.180 nan 0.000 0.483 24 E N 1.110 121.431 120.200 0.201 0.000 2.441 24 E HA -0.020 4.330 4.350 -0.001 0.000 0.210 24 E C 1.105 177.661 176.600 -0.074 0.000 1.306 24 E CA 0.555 56.967 56.400 0.020 0.000 1.307 24 E CB -0.325 29.422 29.700 0.078 0.000 1.297 24 E HN 0.444 nan 8.360 nan 0.000 0.440 25 L N -1.104 120.050 121.223 -0.115 0.000 3.048 25 L HA 0.050 4.389 4.340 -0.001 0.000 0.278 25 L C 1.406 178.176 176.870 -0.166 0.000 1.057 25 L CA 0.017 54.785 54.840 -0.120 0.000 1.073 25 L CB 0.307 42.303 42.059 -0.105 0.000 1.802 25 L HN 0.038 nan 8.230 nan 0.000 0.562 26 I N 0.926 121.370 120.570 -0.210 0.000 2.179 26 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 26 I C 2.275 178.141 176.117 -0.417 0.000 1.088 26 I CA 1.611 62.735 61.300 -0.292 0.000 1.357 26 I CB -0.525 37.250 38.000 -0.374 0.000 1.051 26 I HN 0.119 nan 8.210 nan 0.000 0.409 27 K N 0.423 120.484 120.400 -0.564 0.000 1.987 27 K HA -0.277 4.043 4.320 -0.001 0.000 0.216 27 K C 1.992 178.280 176.600 -0.521 0.000 1.051 27 K CA 2.166 58.033 56.287 -0.700 0.000 0.942 27 K CB -0.519 31.388 32.500 -0.989 0.000 0.722 27 K HN 0.548 nan 8.250 nan 0.000 0.444 28 E N 1.653 121.565 120.200 -0.481 0.000 2.171 28 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 28 E C 1.273 177.798 176.600 -0.124 0.000 0.997 28 E CA 1.820 58.040 56.400 -0.301 0.000 0.810 28 E CB -0.088 29.483 29.700 -0.215 0.000 0.738 28 E HN 0.389 nan 8.360 nan 0.000 0.467 29 K N -0.884 119.461 120.400 -0.091 0.000 2.533 29 K HA 0.210 4.529 4.320 -0.001 0.000 0.202 29 K C 0.758 177.411 176.600 0.089 0.000 1.096 29 K CA -0.304 55.982 56.287 -0.002 0.000 1.056 29 K CB 0.885 33.381 32.500 -0.007 0.000 0.890 29 K HN 0.049 nan 8.250 nan 0.000 0.552 30 L N 0.275 121.534 121.223 0.059 0.000 2.713 30 L HA 0.272 4.612 4.340 -0.001 0.000 0.223 30 L C 1.620 178.643 176.870 0.254 0.000 1.040 30 L CA 0.371 55.279 54.840 0.113 0.000 0.894 30 L CB -0.062 41.958 42.059 -0.065 0.000 1.361 30 L HN 0.126 nan 8.230 nan 0.000 0.490 31 I N -1.229 119.397 120.570 0.093 0.000 3.098 31 I HA 0.001 4.171 4.170 -0.001 0.000 0.241 31 I C 2.462 178.682 176.117 0.171 0.000 1.081 31 I CA 0.823 62.195 61.300 0.121 0.000 1.487 31 I CB -1.346 36.521 38.000 -0.222 0.000 1.366 31 I HN -0.002 nan 8.210 nan 0.000 0.463 32 F N 2.010 121.856 119.950 -0.174 0.000 2.111 32 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 32 F C -0.326 175.340 175.800 -0.223 0.000 1.088 32 F CA 1.618 59.513 58.000 -0.175 0.000 1.243 32 F CB -1.785 37.117 39.000 -0.162 0.000 0.996 32 F HN 0.170 nan 8.300 nan 0.000 0.483 33 P HA -0.127 nan 4.420 nan 0.000 0.234 33 P C -0.051 176.772 177.300 -0.794 0.000 1.167 33 P CA 1.577 64.355 63.100 -0.536 0.000 0.763 33 P CB -0.201 31.017 31.700 -0.803 0.000 0.835 34 Y N -3.361 116.829 120.300 -0.183 0.000 2.441 34 Y HA 0.230 4.780 4.550 -0.001 0.000 0.266 34 Y C 0.666 176.315 175.900 -0.418 0.000 1.093 34 Y CA -0.223 57.679 58.100 -0.331 0.000 1.246 34 Y CB 0.761 38.915 38.460 -0.510 0.000 1.262 34 Y HN -0.393 nan 8.280 nan 0.000 0.518 35 V N 1.612 121.378 119.914 -0.247 0.000 2.531 35 V HA 0.294 4.414 4.120 -0.001 0.000 0.301 35 V C -0.576 175.377 176.094 -0.236 0.000 1.034 35 V CA -1.090 61.063 62.300 -0.245 0.000 0.865 35 V CB 1.952 33.641 31.823 -0.223 0.000 0.995 35 V HN -0.012 nan 8.190 nan 0.000 0.424 36 E N 4.870 124.958 120.200 -0.186 0.000 1.941 36 E HA 0.347 4.697 4.350 -0.001 0.000 0.275 36 E C -0.696 175.811 176.600 -0.154 0.000 1.113 36 E CA -0.030 56.257 56.400 -0.187 0.000 0.878 36 E CB 1.132 30.754 29.700 -0.131 0.000 1.070 36 E HN 0.486 nan 8.360 nan 0.000 0.399 37 L N 2.271 123.367 121.223 -0.213 0.000 2.292 37 L HA 0.168 4.507 4.340 -0.001 0.000 0.284 37 L C 0.613 177.438 176.870 -0.076 0.000 1.065 37 L CA -0.486 54.289 54.840 -0.108 0.000 0.806 37 L CB 0.948 42.957 42.059 -0.084 0.000 1.175 37 L HN 0.236 nan 8.230 nan 0.000 0.431 38 D N 3.654 124.053 120.400 -0.001 0.000 3.057 38 D HA 0.258 4.897 4.640 -0.001 0.000 0.246 38 D C -0.580 175.750 176.300 0.050 0.000 1.238 38 D CA -0.387 53.619 54.000 0.011 0.000 0.949 38 D CB -0.201 40.628 40.800 0.048 0.000 1.086 38 D HN 0.161 nan 8.370 nan 0.000 0.487 39 L N -0.397 120.845 121.223 0.032 0.000 2.343 39 L HA 0.565 4.905 4.340 -0.001 0.000 0.275 39 L C -0.445 176.453 176.870 0.047 0.000 1.056 39 L CA -0.652 54.269 54.840 0.135 0.000 0.804 39 L CB 0.868 43.036 42.059 0.181 0.000 1.203 39 L HN -0.048 nan 8.230 nan 0.000 0.440 40 H N 0.677 119.743 119.070 -0.006 0.000 2.724 40 H HA 0.534 5.090 4.556 -0.001 0.000 0.278 40 H C -0.019 175.301 175.328 -0.014 0.000 1.159 40 H CA -0.313 55.698 56.048 -0.061 0.000 1.254 40 H CB 0.216 29.982 29.762 0.005 0.000 1.412 40 H HN 0.843 nan 8.280 nan 0.000 0.488 41 S N 2.189 117.883 115.700 -0.010 0.000 2.616 41 S HA 0.549 5.018 4.470 -0.001 0.000 0.277 41 S C -0.692 173.772 174.600 -0.227 0.000 1.234 41 S CA -0.701 57.533 58.200 0.056 0.000 1.028 41 S CB 1.070 64.347 63.200 0.128 0.000 0.988 41 S HN 0.421 nan 8.310 nan 0.000 0.522 42 Y N -0.369 119.957 120.300 0.043 0.000 2.442 42 Y HA 0.423 4.972 4.550 -0.001 0.000 0.344 42 Y C -0.419 175.467 175.900 -0.023 0.000 0.976 42 Y CA -1.100 57.001 58.100 0.000 0.000 1.040 42 Y CB 1.647 40.092 38.460 -0.024 0.000 1.228 42 Y HN 0.674 nan 8.280 nan 0.000 0.451 43 D N 3.270 123.719 120.400 0.083 0.000 2.380 43 D HA 0.247 4.887 4.640 -0.001 0.000 0.230 43 D C 0.029 176.312 176.300 -0.029 0.000 1.154 43 D CA 0.180 54.187 54.000 0.011 0.000 0.859 43 D CB 0.846 41.641 40.800 -0.008 0.000 1.045 43 D HN 0.639 nan 8.370 nan 0.000 0.495 44 L N 2.838 124.016 121.223 -0.076 0.000 2.700 44 L HA 0.291 4.630 4.340 -0.001 0.000 0.234 44 L C 1.369 178.140 176.870 -0.164 0.000 1.156 44 L CA -0.470 54.292 54.840 -0.129 0.000 0.946 44 L CB 0.195 42.164 42.059 -0.149 0.000 1.216 44 L HN 0.393 nan 8.230 nan 0.000 0.493 45 G N 1.144 109.857 108.800 -0.146 0.000 2.150 45 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.250 45 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.250 45 G C 1.311 176.092 174.900 -0.199 0.000 1.179 45 G CA -0.198 44.805 45.100 -0.162 0.000 0.934 45 G HN 0.142 nan 8.290 nan 0.000 0.453 46 I N 2.211 122.621 120.570 -0.267 0.000 2.178 46 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 46 I C 2.246 178.188 176.117 -0.292 0.000 1.019 46 I CA 2.668 63.764 61.300 -0.340 0.000 1.294 46 I CB -0.420 37.232 38.000 -0.580 0.000 0.996 46 I HN 0.732 nan 8.210 nan 0.000 0.415 47 E N 0.628 120.675 120.200 -0.256 0.000 2.058 47 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 47 E C 1.956 178.501 176.600 -0.091 0.000 0.997 47 E CA 1.953 58.282 56.400 -0.118 0.000 0.801 47 E CB -0.559 29.128 29.700 -0.022 0.000 0.746 47 E HN 0.629 nan 8.360 nan 0.000 0.450 48 N N 0.412 119.051 118.700 -0.102 0.000 2.166 48 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 48 N C 1.624 177.040 175.510 -0.155 0.000 1.019 48 N CA 0.907 53.899 53.050 -0.096 0.000 0.856 48 N CB 0.086 38.526 38.487 -0.078 0.000 0.993 48 N HN -0.001 nan 8.380 nan 0.000 0.426 49 R N -0.438 119.929 120.500 -0.221 0.000 2.193 49 R HA -0.107 4.233 4.340 -0.001 0.000 0.229 49 R C 1.081 177.055 176.300 -0.543 0.000 1.110 49 R CA 1.330 57.211 56.100 -0.365 0.000 0.988 49 R CB -0.092 29.984 30.300 -0.374 0.000 0.871 49 R HN 0.377 nan 8.270 nan 0.000 0.458 50 D N -0.254 119.970 120.400 -0.294 0.000 2.144 50 D HA 0.003 4.642 4.640 -0.001 0.000 0.207 50 D C 1.778 178.047 176.300 -0.051 0.000 0.970 50 D CA 1.189 55.132 54.000 -0.094 0.000 0.853 50 D CB 0.040 40.942 40.800 0.171 0.000 1.007 50 D HN 0.145 nan 8.370 nan 0.000 0.469 51 A N -0.135 122.658 122.820 -0.044 0.000 1.881 51 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 51 A C 2.304 179.860 177.584 -0.048 0.000 1.215 51 A CA 3.160 55.186 52.037 -0.019 0.000 0.648 51 A CB -1.583 17.405 19.000 -0.021 0.000 0.832 51 A HN 0.464 nan 8.150 nan 0.000 0.455 52 T N -3.398 111.087 114.554 -0.115 0.000 3.148 52 T HA 0.067 4.417 4.350 -0.001 0.000 0.253 52 T C 0.427 175.014 174.700 -0.187 0.000 1.134 52 T CA 0.447 62.475 62.100 -0.120 0.000 1.051 52 T CB -0.536 68.260 68.868 -0.120 0.000 0.959 52 T HN 0.523 nan 8.240 nan 0.000 0.525 53 N N 2.145 120.662 118.700 -0.306 0.000 2.708 53 N HA -0.196 4.544 4.740 -0.001 0.000 0.255 53 N C 0.098 175.161 175.510 -0.746 0.000 1.046 53 N CA 1.106 53.850 53.050 -0.510 0.000 0.715 53 N CB -1.633 36.870 38.487 0.027 0.000 0.895 53 N HN 0.670 nan 8.380 nan 0.000 0.545 54 D N -1.218 118.580 120.400 -1.004 0.000 2.955 54 D HA -0.254 4.385 4.640 -0.001 0.000 0.205 54 D C 1.315 177.436 176.300 -0.298 0.000 1.104 54 D CA 1.991 55.619 54.000 -0.619 0.000 1.005 54 D CB -0.302 40.209 40.800 -0.482 0.000 1.123 54 D HN 0.496 nan 8.370 nan 0.000 0.407 55 Q N -0.072 119.589 119.800 -0.233 0.000 2.181 55 Q HA -0.111 4.229 4.340 -0.001 0.000 0.205 55 Q C 2.258 178.197 176.000 -0.102 0.000 0.980 55 Q CA 1.461 57.191 55.803 -0.122 0.000 0.862 55 Q CB -0.335 28.356 28.738 -0.078 0.000 0.905 55 Q HN 0.510 nan 8.270 nan 0.000 0.429 56 V N 0.540 120.386 119.914 -0.114 0.000 2.626 56 V HA -0.211 3.909 4.120 -0.001 0.000 0.252 56 V C 1.787 177.820 176.094 -0.101 0.000 1.067 56 V CA 2.107 64.374 62.300 -0.055 0.000 1.081 56 V CB -0.377 31.425 31.823 -0.036 0.000 0.686 56 V HN 0.405 nan 8.190 nan 0.000 0.468 57 T N -0.036 114.430 114.554 -0.148 0.000 2.701 57 T HA -0.134 4.215 4.350 -0.001 0.000 0.263 57 T C 1.937 176.540 174.700 -0.161 0.000 1.040 57 T CA 1.345 63.349 62.100 -0.160 0.000 1.147 57 T CB -0.234 68.540 68.868 -0.158 0.000 0.865 57 T HN 0.407 nan 8.240 nan 0.000 0.426 58 K N 1.341 121.664 120.400 -0.129 0.000 2.044 58 K HA -0.178 4.142 4.320 -0.001 0.000 0.210 58 K C 2.014 178.531 176.600 -0.138 0.000 1.049 58 K CA 1.735 57.957 56.287 -0.108 0.000 0.927 58 K CB -0.644 31.813 32.500 -0.072 0.000 0.713 58 K HN 0.330 nan 8.250 nan 0.000 0.443 59 D N 0.577 120.888 120.400 -0.148 0.000 2.104 59 D HA -0.136 4.504 4.640 -0.001 0.000 0.194 59 D C 1.819 177.858 176.300 -0.435 0.000 0.994 59 D CA 1.571 55.463 54.000 -0.180 0.000 0.830 59 D CB -0.255 40.514 40.800 -0.052 0.000 0.959 59 D HN 0.249 nan 8.370 nan 0.000 0.452 60 A N 0.572 122.997 122.820 -0.659 0.000 1.972 60 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 60 A C 2.239 179.572 177.584 -0.418 0.000 1.169 60 A CA 2.082 53.607 52.037 -0.854 0.000 0.635 60 A CB -0.639 17.991 19.000 -0.617 0.000 0.810 60 A HN 0.243 nan 8.150 nan 0.000 0.446 61 A N -0.279 122.379 122.820 -0.269 0.000 1.897 61 A HA -0.079 4.241 4.320 -0.001 0.000 0.215 61 A C 1.963 179.472 177.584 -0.125 0.000 1.181 61 A CA 1.892 53.831 52.037 -0.163 0.000 0.620 61 A CB -0.440 18.488 19.000 -0.120 0.000 0.821 61 A HN 0.550 nan 8.150 nan 0.000 0.443 62 E N 0.326 120.451 120.200 -0.124 0.000 2.077 62 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 62 E C 1.995 178.566 176.600 -0.048 0.000 0.989 62 E CA 1.508 57.868 56.400 -0.066 0.000 0.800 62 E CB -0.420 29.254 29.700 -0.043 0.000 0.746 62 E HN 0.467 nan 8.360 nan 0.000 0.452 63 A N 0.914 123.660 122.820 -0.124 0.000 1.859 63 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 63 A C 2.344 179.905 177.584 -0.037 0.000 1.198 63 A CA 1.980 53.954 52.037 -0.105 0.000 0.629 63 A CB -0.990 17.841 19.000 -0.283 0.000 0.830 63 A HN 0.386 nan 8.150 nan 0.000 0.446 64 I N -0.710 119.806 120.570 -0.090 0.000 2.127 64 I HA -0.305 3.865 4.170 -0.001 0.000 0.241 64 I C 2.557 178.684 176.117 0.018 0.000 1.075 64 I CA 2.047 63.326 61.300 -0.036 0.000 1.334 64 I CB -0.375 37.589 38.000 -0.060 0.000 1.040 64 I HN 0.367 nan 8.210 nan 0.000 0.405 65 K N 1.073 121.473 120.400 -0.001 0.000 2.286 65 K HA -0.207 4.113 4.320 -0.001 0.000 0.203 65 K C 1.977 178.587 176.600 0.017 0.000 1.045 65 K CA 1.385 57.676 56.287 0.006 0.000 0.935 65 K CB 0.109 32.605 32.500 -0.007 0.000 0.737 65 K HN 0.316 nan 8.250 nan 0.000 0.460 66 K N -1.211 119.222 120.400 0.054 0.000 2.099 66 K HA -0.045 4.274 4.320 -0.001 0.000 0.203 66 K C 1.465 178.007 176.600 -0.098 0.000 1.047 66 K CA 1.075 57.357 56.287 -0.008 0.000 0.963 66 K CB 0.055 32.567 32.500 0.021 0.000 0.759 66 K HN 0.258 nan 8.250 nan 0.000 0.451 67 H N 0.148 119.179 119.070 -0.064 0.000 2.586 67 H HA 0.225 4.781 4.556 -0.001 0.000 0.273 67 H C 0.093 175.413 175.328 -0.012 0.000 0.997 67 H CA -0.076 55.939 56.048 -0.055 0.000 1.177 67 H CB 0.329 30.014 29.762 -0.129 0.000 1.471 67 H HN 0.243 nan 8.280 nan 0.000 0.538 68 N N -0.600 118.162 118.700 0.104 0.000 2.961 68 N HA -0.161 4.579 4.740 -0.001 0.000 0.223 68 N C -0.704 174.874 175.510 0.113 0.000 0.866 68 N CA 1.123 54.229 53.050 0.094 0.000 1.030 68 N CB -1.007 37.540 38.487 0.100 0.000 1.037 68 N HN 0.128 nan 8.380 nan 0.000 0.608 69 V N 0.280 120.257 119.914 0.104 0.000 2.569 69 V HA 0.787 4.906 4.120 -0.001 0.000 0.301 69 V C 0.326 176.439 176.094 0.032 0.000 1.044 69 V CA -0.264 62.091 62.300 0.091 0.000 0.874 69 V CB 1.849 33.762 31.823 0.151 0.000 1.002 69 V HN 0.304 nan 8.190 nan 0.000 0.424 70 G N 2.991 111.786 108.800 -0.008 0.000 2.719 70 G HA2 0.671 4.631 3.960 -0.001 0.000 0.298 70 G HA3 0.671 4.631 3.960 -0.001 0.000 0.298 70 G C -0.822 174.032 174.900 -0.077 0.000 1.433 70 G CA -0.332 44.743 45.100 -0.040 0.000 1.034 70 G HN 0.907 nan 8.290 nan 0.000 0.517 71 V N -0.392 119.444 119.914 -0.129 0.000 3.369 71 V HA 0.931 5.051 4.120 -0.001 0.000 0.309 71 V C -0.132 175.874 176.094 -0.147 0.000 1.069 71 V CA -1.033 61.151 62.300 -0.193 0.000 1.042 71 V CB 1.857 33.375 31.823 -0.510 0.000 1.192 71 V HN 0.875 nan 8.190 nan 0.000 0.447 72 K N 0.371 120.672 120.400 -0.165 0.000 2.575 72 K HA 0.396 4.716 4.320 -0.001 0.000 0.255 72 K C -1.132 175.106 176.600 -0.603 0.000 0.953 72 K CA -0.495 55.605 56.287 -0.311 0.000 0.840 72 K CB 1.742 34.111 32.500 -0.218 0.000 1.303 72 K HN 1.137 nan 8.250 nan 0.000 0.438 73 C N 2.532 121.162 119.300 -1.117 0.000 2.633 73 C HA 0.708 5.168 4.460 -0.001 0.000 0.345 73 C C 0.668 175.304 174.990 -0.590 0.000 1.384 73 C CA -0.029 58.217 59.018 -1.287 0.000 2.418 73 C CB 0.095 26.854 27.740 -1.635 0.000 2.425 73 C HN 0.833 nan 8.230 nan 0.000 0.705 74 A N 1.827 124.383 122.820 -0.441 0.000 2.327 74 A HA 0.641 4.961 4.320 -0.001 0.000 0.283 74 A C 0.111 177.518 177.584 -0.296 0.000 1.127 74 A CA 0.206 52.044 52.037 -0.332 0.000 0.810 74 A CB 0.236 19.028 19.000 -0.348 0.000 1.066 74 A HN 1.145 nan 8.150 nan 0.000 0.492 75 T N 0.271 114.680 114.554 -0.241 0.000 2.916 75 T HA 0.536 4.885 4.350 -0.001 0.000 0.298 75 T C -0.204 174.397 174.700 -0.165 0.000 1.031 75 T CA -0.762 61.211 62.100 -0.212 0.000 0.993 75 T CB 0.685 69.430 68.868 -0.205 0.000 1.045 75 T HN 0.402 nan 8.240 nan 0.000 0.454 76 I N 3.217 123.693 120.570 -0.158 0.000 2.845 76 I HA 0.096 4.266 4.170 -0.001 0.000 0.296 76 I C 0.742 176.808 176.117 -0.084 0.000 1.216 76 I CA 0.579 61.812 61.300 -0.110 0.000 1.438 76 I CB -0.152 37.776 38.000 -0.120 0.000 1.342 76 I HN 0.805 nan 8.210 nan 0.000 0.577 77 T N 7.849 122.373 114.554 -0.050 0.000 2.770 77 T HA 0.421 4.770 4.350 -0.001 0.000 0.283 77 T C -2.276 172.428 174.700 0.007 0.000 0.988 77 T CA -1.291 60.796 62.100 -0.023 0.000 0.957 77 T CB 1.471 70.321 68.868 -0.030 0.000 0.930 77 T HN 0.326 nan 8.240 nan 0.000 0.443 78 P HA 0.452 nan 4.420 nan 0.000 0.276 78 P C -0.323 176.996 177.300 0.031 0.000 1.235 78 P CA -0.261 62.870 63.100 0.050 0.000 0.772 78 P CB 0.801 32.549 31.700 0.079 0.000 0.871 79 D N 0.377 120.798 120.400 0.034 0.000 2.808 79 D HA 0.124 4.763 4.640 -0.001 0.000 0.249 79 D C 1.202 177.515 176.300 0.023 0.000 1.151 79 D CA -0.444 53.567 54.000 0.019 0.000 1.089 79 D CB 1.032 41.841 40.800 0.015 0.000 1.295 79 D HN 0.169 nan 8.370 nan 0.000 0.631 80 E N 0.147 120.355 120.200 0.014 0.000 2.118 80 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 80 E C 1.555 178.171 176.600 0.025 0.000 0.992 80 E CA 1.237 57.644 56.400 0.011 0.000 0.804 80 E CB 0.102 29.805 29.700 0.005 0.000 0.741 80 E HN 0.199 nan 8.360 nan 0.000 0.458 81 K N 0.543 120.965 120.400 0.036 0.000 2.031 81 K HA -0.024 4.295 4.320 -0.001 0.000 0.205 81 K C 2.059 178.706 176.600 0.078 0.000 1.049 81 K CA 0.706 57.019 56.287 0.044 0.000 0.939 81 K CB -0.091 32.435 32.500 0.043 0.000 0.717 81 K HN -0.072 nan 8.250 nan 0.000 0.438 82 R N 0.670 121.242 120.500 0.120 0.000 2.103 82 R HA -0.115 4.224 4.340 -0.001 0.000 0.242 82 R C 2.248 178.680 176.300 0.219 0.000 1.142 82 R CA 1.658 57.895 56.100 0.230 0.000 0.960 82 R CB -1.525 28.890 30.300 0.193 0.000 0.858 82 R HN 0.275 nan 8.270 nan 0.000 0.439 83 V N -0.132 119.851 119.914 0.114 0.000 2.343 83 V HA -0.137 3.983 4.120 -0.001 0.000 0.247 83 V C 2.183 178.321 176.094 0.074 0.000 1.051 83 V CA 1.572 63.920 62.300 0.079 0.000 1.036 83 V CB -0.419 31.412 31.823 0.013 0.000 0.654 83 V HN 0.039 nan 8.190 nan 0.000 0.451 84 E N 0.300 120.531 120.200 0.051 0.000 2.051 84 E HA -0.124 4.226 4.350 -0.001 0.000 0.189 84 E C 2.239 178.845 176.600 0.009 0.000 0.979 84 E CA 1.356 57.771 56.400 0.025 0.000 0.803 84 E CB -0.259 29.447 29.700 0.010 0.000 0.761 84 E HN 0.795 nan 8.360 nan 0.000 0.451 85 E N -0.478 119.719 120.200 -0.004 0.000 2.012 85 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 85 E C 1.843 178.329 176.600 -0.189 0.000 1.007 85 E CA 1.155 57.478 56.400 -0.128 0.000 0.816 85 E CB -0.126 29.471 29.700 -0.172 0.000 0.762 85 E HN 0.194 nan 8.360 nan 0.000 0.451 86 F N -0.305 119.673 119.950 0.046 0.000 2.473 86 F HA 0.190 4.717 4.527 -0.001 0.000 0.294 86 F C 0.873 176.705 175.800 0.052 0.000 1.103 86 F CA 0.525 58.558 58.000 0.055 0.000 1.442 86 F CB 0.443 39.483 39.000 0.066 0.000 1.097 86 F HN -0.072 nan 8.300 nan 0.000 0.547 87 K N 0.853 121.372 120.400 0.199 0.000 3.294 87 K HA -0.123 4.196 4.320 -0.001 0.000 0.277 87 K C -0.418 176.260 176.600 0.130 0.000 1.235 87 K CA -0.217 56.145 56.287 0.124 0.000 0.818 87 K CB -1.819 30.738 32.500 0.095 0.000 1.371 87 K HN 0.152 nan 8.250 nan 0.000 0.520 88 L N 0.505 121.814 121.223 0.143 0.000 2.492 88 L HA -0.028 4.311 4.340 -0.001 0.000 0.280 88 L C 1.671 178.548 176.870 0.010 0.000 1.240 88 L CA 0.444 55.356 54.840 0.121 0.000 0.831 88 L CB 0.128 42.239 42.059 0.086 0.000 1.100 88 L HN 0.124 nan 8.230 nan 0.000 0.505 89 K N 0.453 120.840 120.400 -0.021 0.000 2.353 89 K HA 0.214 4.533 4.320 -0.001 0.000 0.195 89 K C 0.154 176.548 176.600 -0.344 0.000 1.031 89 K CA 0.418 56.648 56.287 -0.095 0.000 1.079 89 K CB 0.811 33.340 32.500 0.048 0.000 0.857 89 K HN 0.536 nan 8.250 nan 0.000 0.535 90 Q N -0.485 118.885 119.800 -0.717 0.000 2.522 90 Q HA 0.224 4.564 4.340 -0.001 0.000 0.285 90 Q C -1.162 174.326 176.000 -0.853 0.000 0.982 90 Q CA -0.505 54.769 55.803 -0.882 0.000 0.805 90 Q CB 1.650 29.576 28.738 -1.353 0.000 1.457 90 Q HN -0.098 nan 8.270 nan 0.000 0.394 91 M N 2.430 121.737 119.600 -0.488 0.000 3.442 91 M HA 0.120 4.599 4.480 -0.001 0.000 0.232 91 M C -1.160 175.034 176.300 -0.176 0.000 1.508 91 M CA 0.220 55.359 55.300 -0.267 0.000 1.647 91 M CB -1.448 31.068 32.600 -0.141 0.000 1.126 91 M HN 0.371 nan 8.290 nan 0.000 0.557 92 W N 2.683 123.970 121.300 -0.021 0.000 2.391 92 W HA -0.068 4.592 4.660 0.001 0.000 0.339 92 W C 1.204 177.701 176.519 -0.037 0.000 1.252 92 W CA -0.217 57.108 57.345 -0.033 0.000 1.304 92 W CB 0.452 29.884 29.460 -0.046 0.000 1.179 92 W HN 0.408 nan 8.180 nan 0.000 0.567 93 K N 1.261 121.813 120.400 0.253 0.000 2.545 93 K HA 0.085 4.405 4.320 -0.001 0.000 0.269 93 K C 0.440 177.082 176.600 0.071 0.000 1.071 93 K CA -0.325 56.029 56.287 0.113 0.000 0.919 93 K CB 0.123 32.673 32.500 0.083 0.000 1.169 93 K HN 0.368 nan 8.250 nan 0.000 0.493 94 S N 0.312 116.024 115.700 0.020 0.000 2.537 94 S HA 0.176 4.645 4.470 -0.001 0.000 0.275 94 S C -1.981 172.596 174.600 -0.038 0.000 1.272 94 S CA -1.746 56.445 58.200 -0.015 0.000 1.050 94 S CB 1.002 64.184 63.200 -0.029 0.000 0.961 94 S HN 0.219 nan 8.310 nan 0.000 0.496 95 P HA -0.078 nan 4.420 nan 0.000 0.215 95 P C -0.210 177.036 177.300 -0.090 0.000 1.157 95 P CA 1.067 64.110 63.100 -0.095 0.000 0.874 95 P CB 0.015 31.642 31.700 -0.122 0.000 0.790 96 N N -0.860 117.789 118.700 -0.085 0.000 2.482 96 N HA 0.246 4.985 4.740 -0.001 0.000 0.260 96 N C 1.557 177.032 175.510 -0.059 0.000 1.236 96 N CA 1.191 54.196 53.050 -0.075 0.000 0.938 96 N CB 0.220 38.663 38.487 -0.075 0.000 1.128 96 N HN 0.199 nan 8.380 nan 0.000 0.448 97 G N 0.404 109.171 108.800 -0.055 0.000 4.890 97 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.221 97 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.221 97 G C 1.161 176.037 174.900 -0.039 0.000 1.472 97 G CA 0.601 45.675 45.100 -0.044 0.000 0.962 97 G HN 0.506 nan 8.290 nan 0.000 0.671 98 T N 1.794 116.325 114.554 -0.039 0.000 2.760 98 T HA -0.084 4.265 4.350 -0.001 0.000 0.269 98 T C 2.345 177.012 174.700 -0.055 0.000 1.047 98 T CA 1.833 63.909 62.100 -0.041 0.000 1.139 98 T CB -0.180 68.660 68.868 -0.048 0.000 0.855 98 T HN 0.520 nan 8.240 nan 0.000 0.471 99 I N 0.227 120.758 120.570 -0.065 0.000 2.270 99 I HA -0.037 4.133 4.170 -0.001 0.000 0.239 99 I C 2.782 178.869 176.117 -0.051 0.000 1.080 99 I CA 0.877 62.135 61.300 -0.069 0.000 1.383 99 I CB -0.315 37.636 38.000 -0.083 0.000 1.097 99 I HN 0.026 nan 8.210 nan 0.000 0.420 100 R N 1.237 121.709 120.500 -0.047 0.000 2.096 100 R HA -0.191 4.149 4.340 -0.001 0.000 0.240 100 R C 1.721 178.003 176.300 -0.029 0.000 1.139 100 R CA 2.089 58.166 56.100 -0.038 0.000 0.952 100 R CB -0.654 29.619 30.300 -0.045 0.000 0.854 100 R HN 0.492 nan 8.270 nan 0.000 0.436 101 N N -0.255 118.428 118.700 -0.029 0.000 2.521 101 N HA -0.049 4.691 4.740 -0.001 0.000 0.188 101 N C 0.859 176.361 175.510 -0.013 0.000 1.146 101 N CA 0.118 53.156 53.050 -0.019 0.000 0.893 101 N CB 0.233 38.711 38.487 -0.015 0.000 0.975 101 N HN 0.107 nan 8.380 nan 0.000 0.451 102 I N -0.363 120.195 120.570 -0.020 0.000 4.227 102 I HA 0.163 4.333 4.170 -0.001 0.000 0.334 102 I C 0.913 177.021 176.117 -0.015 0.000 1.341 102 I CA 0.332 61.621 61.300 -0.018 0.000 1.123 102 I CB 0.628 38.611 38.000 -0.029 0.000 1.097 102 I HN 0.057 nan 8.210 nan 0.000 0.399 103 L N -1.025 120.190 121.223 -0.013 0.000 2.624 103 L HA 0.501 4.841 4.340 -0.001 0.000 0.222 103 L C 1.303 178.180 176.870 0.012 0.000 1.046 103 L CA 0.484 55.321 54.840 -0.004 0.000 0.872 103 L CB -0.152 41.900 42.059 -0.011 0.000 1.190 103 L HN 0.304 nan 8.230 nan 0.000 0.487 104 G N 0.099 108.906 108.800 0.011 0.000 2.593 104 G HA2 0.075 4.034 3.960 -0.001 0.000 0.237 104 G HA3 0.075 4.034 3.960 -0.001 0.000 0.237 104 G C 0.378 175.307 174.900 0.048 0.000 1.312 104 G CA -0.324 44.792 45.100 0.027 0.000 0.896 104 G HN 0.916 nan 8.290 nan 0.000 0.574 105 G N -3.040 105.812 108.800 0.088 0.000 2.741 105 G HA2 0.448 4.407 3.960 -0.001 0.000 0.222 105 G HA3 0.448 4.407 3.960 -0.001 0.000 0.222 105 G C -0.054 174.934 174.900 0.147 0.000 1.364 105 G CA 0.621 45.807 45.100 0.144 0.000 0.866 105 G HN 2.485 nan 8.290 nan 0.000 0.555 106 T N -0.738 113.952 114.554 0.227 0.000 2.876 106 T HA 0.604 4.954 4.350 -0.001 0.000 0.289 106 T C 0.123 174.860 174.700 0.063 0.000 1.014 106 T CA -0.350 61.830 62.100 0.134 0.000 0.986 106 T CB 2.160 71.169 68.868 0.234 0.000 1.021 106 T HN 1.053 nan 8.240 nan 0.000 0.458 107 V N 2.695 122.547 119.914 -0.103 0.000 2.614 107 V HA 0.357 4.477 4.120 -0.001 0.000 0.291 107 V C -0.772 175.159 176.094 -0.271 0.000 1.049 107 V CA -0.137 62.120 62.300 -0.071 0.000 1.038 107 V CB -0.054 31.725 31.823 -0.072 0.000 0.980 107 V HN 0.781 nan 8.190 nan 0.000 0.481 108 F N 4.309 124.293 119.950 0.057 0.000 2.430 108 F HA 0.515 5.042 4.527 -0.000 0.000 0.362 108 F C 0.581 176.402 175.800 0.036 0.000 1.103 108 F CA -0.535 57.500 58.000 0.058 0.000 1.045 108 F CB 1.116 40.153 39.000 0.062 0.000 1.276 108 F HN 0.300 nan 8.300 nan 0.000 0.444 109 R N 2.507 123.077 120.500 0.117 0.000 2.308 109 R HA 0.356 4.695 4.340 -0.001 0.000 0.305 109 R C -0.411 175.932 176.300 0.072 0.000 1.053 109 R CA -0.316 55.828 56.100 0.073 0.000 0.957 109 R CB 1.279 31.590 30.300 0.018 0.000 1.022 109 R HN 0.604 nan 8.270 nan 0.000 0.461 110 E N 2.374 122.611 120.200 0.063 0.000 2.263 110 E HA 0.358 4.708 4.350 -0.001 0.000 0.268 110 E C -1.518 175.084 176.600 0.003 0.000 0.884 110 E CA -0.683 55.742 56.400 0.041 0.000 0.766 110 E CB 1.776 31.524 29.700 0.081 0.000 1.196 110 E HN 0.694 nan 8.360 nan 0.000 0.416 111 A N 4.810 127.622 122.820 -0.014 0.000 2.371 111 A HA 0.448 4.768 4.320 -0.001 0.000 0.257 111 A C -0.071 177.476 177.584 -0.062 0.000 1.089 111 A CA -0.347 51.672 52.037 -0.031 0.000 0.794 111 A CB 0.252 19.255 19.000 0.004 0.000 1.029 111 A HN 0.646 nan 8.150 nan 0.000 0.488 112 I N 2.420 122.912 120.570 -0.130 0.000 2.304 112 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 112 I C -0.875 175.188 176.117 -0.090 0.000 1.018 112 I CA -0.255 60.929 61.300 -0.193 0.000 1.260 112 I CB 0.992 38.714 38.000 -0.462 0.000 1.390 112 I HN 0.388 nan 8.210 nan 0.000 0.475 113 I N 6.618 127.174 120.570 -0.023 0.000 2.331 113 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 113 I C -0.270 175.868 176.117 0.035 0.000 0.998 113 I CA 0.145 61.460 61.300 0.025 0.000 1.267 113 I CB 1.025 39.063 38.000 0.064 0.000 1.386 113 I HN 0.542 nan 8.210 nan 0.000 0.476 114 C N 5.310 124.631 119.300 0.034 0.000 2.456 114 C HA 0.333 4.793 4.460 -0.001 0.000 0.325 114 C C 1.627 176.645 174.990 0.047 0.000 1.217 114 C CA -0.966 58.079 59.018 0.046 0.000 1.687 114 C CB 1.502 29.268 27.740 0.043 0.000 2.270 114 C HN 0.762 nan 8.230 nan 0.000 0.499 115 K N 1.434 121.864 120.400 0.051 0.000 2.280 115 K HA -0.096 4.224 4.320 -0.001 0.000 0.202 115 K C 1.357 177.978 176.600 0.035 0.000 1.047 115 K CA 1.357 57.672 56.287 0.045 0.000 0.942 115 K CB -0.179 32.348 32.500 0.046 0.000 0.739 115 K HN 0.567 nan 8.250 nan 0.000 0.457 116 N N -0.181 118.540 118.700 0.034 0.000 2.396 116 N HA -0.052 4.687 4.740 -0.001 0.000 0.180 116 N C -0.274 175.246 175.510 0.017 0.000 1.028 116 N CA 0.676 53.741 53.050 0.024 0.000 0.893 116 N CB 0.156 38.659 38.487 0.027 0.000 0.967 116 N HN 0.044 nan 8.380 nan 0.000 0.440 117 I N 1.847 122.429 120.570 0.020 0.000 2.331 117 I HA 0.250 4.419 4.170 -0.001 0.000 0.292 117 I C -2.216 173.909 176.117 0.014 0.000 0.998 117 I CA -3.101 58.206 61.300 0.012 0.000 1.267 117 I CB 0.917 38.923 38.000 0.010 0.000 1.386 117 I HN -0.209 nan 8.210 nan 0.000 0.476 118 P HA 0.280 nan 4.420 nan 0.000 0.270 118 P C -0.849 176.451 177.300 -0.000 0.000 1.242 118 P CA -0.296 62.802 63.100 -0.004 0.000 0.768 118 P CB 0.373 32.066 31.700 -0.011 0.000 0.820 119 R N 2.409 122.909 120.500 -0.001 0.000 2.720 119 R HA 0.577 4.916 4.340 -0.001 0.000 0.272 119 R C -0.332 175.928 176.300 -0.066 0.000 0.991 119 R CA -1.278 54.828 56.100 0.010 0.000 1.010 119 R CB 0.064 30.410 30.300 0.077 0.000 1.141 119 R HN 0.324 nan 8.270 nan 0.000 0.494 120 L N 1.806 122.984 121.223 -0.075 0.000 2.540 120 L HA 0.077 4.417 4.340 -0.001 0.000 0.276 120 L C -0.473 176.107 176.870 -0.484 0.000 1.212 120 L CA 0.272 54.995 54.840 -0.194 0.000 0.893 120 L CB 0.285 42.272 42.059 -0.121 0.000 1.138 120 L HN 0.492 nan 8.230 nan 0.000 0.491 121 V N 3.941 123.580 119.914 -0.458 0.000 5.673 121 V HA -0.227 3.893 4.120 -0.001 0.000 0.301 121 V C 0.755 176.573 176.094 -0.460 0.000 0.635 121 V CA 1.019 62.969 62.300 -0.583 0.000 1.074 121 V CB -2.240 28.948 31.823 -1.058 0.000 1.240 121 V HN 1.019 nan 8.190 nan 0.000 0.467 122 S N 2.409 117.968 115.700 -0.235 0.000 2.711 122 S HA 0.419 4.888 4.470 -0.001 0.000 0.335 122 S C 1.250 175.797 174.600 -0.089 0.000 1.175 122 S CA 0.598 58.725 58.200 -0.122 0.000 1.372 122 S CB 0.512 63.667 63.200 -0.075 0.000 1.337 122 S HN 1.698 nan 8.310 nan 0.000 0.572 123 G N 1.788 110.562 108.800 -0.043 0.000 4.080 123 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.219 123 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.219 123 G C -0.427 174.580 174.900 0.178 0.000 0.843 123 G CA -0.830 44.290 45.100 0.033 0.000 0.856 123 G HN 0.536 nan 8.290 nan 0.000 0.616 124 W N 2.731 124.032 121.300 0.003 0.000 2.598 124 W HA 0.543 5.202 4.660 -0.001 0.000 0.396 124 W C 1.071 177.585 176.519 -0.008 0.000 1.142 124 W CA -0.592 56.750 57.345 -0.006 0.000 1.568 124 W CB 0.233 29.688 29.460 -0.008 0.000 1.637 124 W HN -0.042 nan 8.180 nan 0.000 0.417 125 V N 2.776 122.802 119.914 0.186 0.000 2.391 125 V HA -0.042 4.078 4.120 -0.001 0.000 0.237 125 V C 1.140 177.274 176.094 0.067 0.000 1.046 125 V CA 0.940 63.307 62.300 0.112 0.000 1.053 125 V CB -0.331 31.547 31.823 0.092 0.000 0.704 125 V HN 0.088 nan 8.190 nan 0.000 0.475 126 K N 2.707 123.105 120.400 -0.003 0.000 2.349 126 K HA 0.230 4.550 4.320 -0.001 0.000 0.288 126 K C -2.398 174.057 176.600 -0.242 0.000 1.058 126 K CA -1.516 54.716 56.287 -0.091 0.000 0.953 126 K CB 0.636 32.992 32.500 -0.241 0.000 0.997 126 K HN 0.273 nan 8.250 nan 0.000 0.477 127 P HA 0.093 nan 4.420 nan 0.000 0.273 127 P C -0.618 176.438 177.300 -0.407 0.000 1.250 127 P CA -0.243 62.752 63.100 -0.175 0.000 0.793 127 P CB 0.539 32.257 31.700 0.030 0.000 1.011 128 I N 1.146 121.436 120.570 -0.468 0.000 2.378 128 I HA 0.250 4.420 4.170 -0.001 0.000 0.291 128 I C 0.359 176.306 176.117 -0.283 0.000 0.992 128 I CA -0.630 60.281 61.300 -0.648 0.000 1.154 128 I CB 0.679 38.072 38.000 -1.011 0.000 1.315 128 I HN 0.098 nan 8.210 nan 0.000 0.448 129 I N 6.826 127.324 120.570 -0.120 0.000 2.352 129 I HA 0.313 4.483 4.170 -0.001 0.000 0.290 129 I C -0.078 176.107 176.117 0.113 0.000 1.036 129 I CA -0.272 61.079 61.300 0.084 0.000 1.336 129 I CB 0.338 38.468 38.000 0.216 0.000 1.407 129 I HN 0.377 nan 8.210 nan 0.000 0.497 130 I N 5.002 125.619 120.570 0.080 0.000 2.404 130 I HA 0.551 4.721 4.170 -0.001 0.000 0.293 130 I C 0.669 176.770 176.117 -0.027 0.000 0.992 130 I CA -0.020 61.274 61.300 -0.010 0.000 1.149 130 I CB 1.974 39.859 38.000 -0.191 0.000 1.315 130 I HN 0.658 nan 8.210 nan 0.000 0.446 131 G N 4.043 112.792 108.800 -0.084 0.000 2.938 131 G HA2 0.237 4.197 3.960 -0.001 0.000 0.308 131 G HA3 0.237 4.197 3.960 -0.001 0.000 0.308 131 G C -0.918 173.928 174.900 -0.089 0.000 1.422 131 G CA -0.329 44.553 45.100 -0.362 0.000 1.071 131 G HN 0.512 nan 8.290 nan 0.000 0.530 132 H N 1.680 120.625 119.070 -0.207 0.000 2.690 132 H HA 0.109 4.665 4.556 -0.000 0.000 0.314 132 H C 1.346 176.501 175.328 -0.288 0.000 1.069 132 H CA -0.000 55.931 56.048 -0.195 0.000 1.436 132 H CB 1.300 30.945 29.762 -0.195 0.000 1.462 132 H HN 0.703 nan 8.280 nan 0.000 0.511 133 H N 5.128 123.973 119.070 -0.375 0.000 2.252 133 H HA -0.157 4.398 4.556 -0.001 0.000 0.292 133 H C 0.792 175.944 175.328 -0.294 0.000 1.082 133 H CA 2.410 58.025 56.048 -0.723 0.000 1.229 133 H CB -0.230 29.136 29.762 -0.662 0.000 1.353 133 H HN 0.984 nan 8.280 nan 0.000 0.488 142 T N 2.642 117.276 114.554 0.134 0.000 3.155 142 T HA 0.511 4.860 4.350 -0.001 0.000 0.384 142 T C -0.564 174.263 174.700 0.212 0.000 1.351 142 T CA -0.402 61.788 62.100 0.152 0.000 1.198 142 T CB 0.300 69.254 68.868 0.143 0.000 1.106 142 T HN 0.767 nan 8.240 nan 0.000 0.564 143 D N 2.323 122.833 120.400 0.184 0.000 2.326 143 D HA 0.706 5.345 4.640 -0.001 0.000 0.248 143 D C -0.231 176.250 176.300 0.303 0.000 1.001 143 D CA -0.718 53.377 54.000 0.159 0.000 0.961 143 D CB 1.886 42.710 40.800 0.039 0.000 1.183 143 D HN 0.454 nan 8.370 nan 0.000 0.502 144 F N -2.836 117.123 119.950 0.016 0.000 2.877 144 F HA 0.385 4.911 4.527 -0.001 0.000 0.319 144 F C -0.220 175.585 175.800 0.009 0.000 1.174 144 F CA -1.150 56.854 58.000 0.007 0.000 0.903 144 F CB 0.818 39.815 39.000 -0.005 0.000 1.357 144 F HN 0.075 nan 8.300 nan 0.000 0.472 145 V N 0.055 120.054 119.914 0.141 0.000 2.725 145 V HA 0.017 4.137 4.120 -0.001 0.000 0.247 145 V C 0.561 176.656 176.094 0.002 0.000 1.058 145 V CA 0.895 63.216 62.300 0.035 0.000 1.080 145 V CB 0.208 32.073 31.823 0.069 0.000 0.713 145 V HN 0.763 nan 8.190 nan 0.000 0.465 146 V N 1.338 121.288 119.914 0.061 0.000 5.953 146 V HA -0.128 3.992 4.120 -0.001 0.000 0.213 146 V C -2.178 173.921 176.094 0.008 0.000 0.673 146 V CA 0.083 62.359 62.300 -0.040 0.000 0.618 146 V CB -1.990 29.633 31.823 -0.334 0.000 0.533 146 V HN 0.460 nan 8.190 nan 0.000 0.447 147 P HA 0.546 nan 4.420 nan 0.000 0.290 147 P C 0.511 177.836 177.300 0.042 0.000 1.276 147 P CA 1.453 64.582 63.100 0.049 0.000 0.808 147 P CB 1.724 33.450 31.700 0.043 0.000 0.966 148 G N 4.252 113.090 108.800 0.064 0.000 3.068 148 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.685 148 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.685 148 G C -2.556 172.378 174.900 0.058 0.000 1.142 148 G CA -0.897 44.239 45.100 0.059 0.000 0.977 148 G HN 0.603 nan 8.290 nan 0.000 0.567 149 P HA 0.428 nan 4.420 nan 0.000 0.265 149 P C 0.792 178.114 177.300 0.037 0.000 1.187 149 P CA 1.138 64.302 63.100 0.108 0.000 0.766 149 P CB 1.233 32.998 31.700 0.108 0.000 0.820 150 G N 1.517 110.319 108.800 0.003 0.000 2.650 150 G HA2 0.471 4.431 3.960 -0.001 0.000 0.310 150 G HA3 0.471 4.431 3.960 -0.001 0.000 0.310 150 G C -1.710 173.164 174.900 -0.043 0.000 1.270 150 G CA -0.677 44.405 45.100 -0.030 0.000 0.810 150 G HN 0.521 nan 8.290 nan 0.000 0.493 151 K N -0.156 120.217 120.400 -0.046 0.000 2.323 151 K HA 0.670 4.990 4.320 -0.001 0.000 0.259 151 K C -1.185 175.393 176.600 -0.037 0.000 0.947 151 K CA -0.458 55.811 56.287 -0.030 0.000 0.819 151 K CB 2.002 34.498 32.500 -0.007 0.000 1.109 151 K HN 0.263 nan 8.250 nan 0.000 0.429 152 V N 5.319 125.220 119.914 -0.021 0.000 2.370 152 V HA 0.331 4.451 4.120 -0.001 0.000 0.283 152 V C -0.898 175.255 176.094 0.098 0.000 1.023 152 V CA -0.469 61.851 62.300 0.034 0.000 0.857 152 V CB 1.333 33.164 31.823 0.013 0.000 0.985 152 V HN 0.896 nan 8.190 nan 0.000 0.443 153 E N 4.983 125.246 120.200 0.104 0.000 2.263 153 E HA 0.529 4.879 4.350 -0.001 0.000 0.268 153 E C -1.023 175.658 176.600 0.134 0.000 0.884 153 E CA -0.920 55.556 56.400 0.127 0.000 0.766 153 E CB 2.809 32.572 29.700 0.105 0.000 1.196 153 E HN 0.487 nan 8.360 nan 0.000 0.416 154 I N 2.242 122.909 120.570 0.161 0.000 2.441 154 I HA 0.186 4.356 4.170 -0.001 0.000 0.287 154 I C -0.819 175.397 176.117 0.164 0.000 1.049 154 I CA 0.501 61.883 61.300 0.136 0.000 1.381 154 I CB 1.089 39.150 38.000 0.101 0.000 1.409 154 I HN 0.574 nan 8.210 nan 0.000 0.523 155 T N 6.967 121.598 114.554 0.129 0.000 2.887 155 T HA 0.361 4.710 4.350 -0.001 0.000 0.288 155 T C -1.461 173.339 174.700 0.166 0.000 1.021 155 T CA -0.276 61.919 62.100 0.159 0.000 1.000 155 T CB 1.135 70.059 68.868 0.093 0.000 1.034 155 T HN 0.430 nan 8.240 nan 0.000 0.467 156 Y N 1.613 121.959 120.300 0.077 0.000 2.338 156 Y HA 0.563 5.113 4.550 -0.001 0.000 0.333 156 Y C -0.365 175.566 175.900 0.051 0.000 0.968 156 Y CA -0.659 57.465 58.100 0.041 0.000 1.123 156 Y CB 1.737 40.217 38.460 0.034 0.000 1.165 156 Y HN 0.652 nan 8.280 nan 0.000 0.452 157 T N 8.957 123.148 114.554 -0.605 0.000 2.912 157 T HA 0.489 4.839 4.350 -0.001 0.000 0.326 157 T C -2.762 171.529 174.700 -0.682 0.000 1.080 157 T CA -1.895 59.910 62.100 -0.492 0.000 1.000 157 T CB 0.441 69.183 68.868 -0.210 0.000 1.008 157 T HN 0.582 nan 8.240 nan 0.000 0.473 158 P HA 0.241 nan 4.420 nan 0.000 0.270 158 P C 0.811 178.008 177.300 -0.173 0.000 1.223 158 P CA -0.295 62.562 63.100 -0.404 0.000 0.785 158 P CB 0.879 32.557 31.700 -0.037 0.000 0.923 159 S N 0.590 116.244 115.700 -0.077 0.000 2.368 159 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 159 S C 1.100 175.685 174.600 -0.024 0.000 1.029 159 S CA 1.683 59.857 58.200 -0.043 0.000 0.988 159 S CB -0.774 62.420 63.200 -0.010 0.000 0.838 159 S HN 0.729 nan 8.310 nan 0.000 0.462 160 D N 0.813 121.211 120.400 -0.003 0.000 2.358 160 D HA 0.175 4.815 4.640 -0.001 0.000 0.241 160 D C 1.151 177.450 176.300 -0.001 0.000 1.094 160 D CA 0.643 54.646 54.000 0.005 0.000 0.907 160 D CB -1.097 39.716 40.800 0.021 0.000 0.893 160 D HN 0.361 nan 8.370 nan 0.000 0.528 161 G N 0.193 108.983 108.800 -0.016 0.000 2.168 161 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 161 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 161 G C 0.571 175.468 174.900 -0.006 0.000 0.997 161 G CA 0.910 46.000 45.100 -0.018 0.000 0.708 161 G HN 0.763 nan 8.290 nan 0.000 0.520 162 T N -1.589 112.968 114.554 0.006 0.000 2.754 162 T HA 0.534 4.884 4.350 -0.001 0.000 0.286 162 T C 0.521 175.235 174.700 0.023 0.000 0.997 162 T CA -0.310 61.803 62.100 0.022 0.000 0.982 162 T CB 0.833 69.726 68.868 0.042 0.000 1.027 162 T HN 0.366 nan 8.240 nan 0.000 0.529 163 Q N 1.260 121.081 119.800 0.035 0.000 2.368 163 Q HA 0.019 4.359 4.340 -0.001 0.000 0.331 163 Q C 0.292 176.324 176.000 0.053 0.000 1.086 163 Q CA 0.423 56.249 55.803 0.039 0.000 1.031 163 Q CB 0.114 28.879 28.738 0.046 0.000 1.125 163 Q HN 0.854 nan 8.270 nan 0.000 0.389 164 K N -0.216 120.206 120.400 0.036 0.000 2.126 164 K HA 0.459 4.778 4.320 -0.001 0.000 0.257 164 K C -0.807 175.859 176.600 0.110 0.000 1.007 164 K CA -0.708 55.605 56.287 0.044 0.000 0.928 164 K CB 0.972 33.471 32.500 -0.000 0.000 1.013 164 K HN 0.259 nan 8.250 nan 0.000 0.473 165 V N 2.542 122.573 119.914 0.195 0.000 2.357 165 V HA 0.209 4.329 4.120 -0.001 0.000 0.281 165 V C -0.715 175.569 176.094 0.317 0.000 1.015 165 V CA -0.894 61.564 62.300 0.264 0.000 0.827 165 V CB 1.016 33.093 31.823 0.423 0.000 1.018 165 V HN 0.959 nan 8.190 nan 0.000 0.432 166 T N 3.010 117.674 114.554 0.182 0.000 2.922 166 T HA 0.510 4.859 4.350 -0.001 0.000 0.285 166 T C 0.154 174.954 174.700 0.167 0.000 1.005 166 T CA 0.002 62.220 62.100 0.196 0.000 1.061 166 T CB 1.952 70.878 68.868 0.096 0.000 1.007 166 T HN 0.531 nan 8.240 nan 0.000 0.502 167 Y N 0.107 120.452 120.300 0.075 0.000 2.723 167 Y HA 0.415 4.964 4.550 -0.001 0.000 0.272 167 Y C 0.159 176.102 175.900 0.073 0.000 1.142 167 Y CA -0.471 57.675 58.100 0.076 0.000 1.217 167 Y CB 0.524 39.037 38.460 0.088 0.000 1.391 167 Y HN 0.403 nan 8.280 nan 0.000 0.479 168 L N 1.184 122.540 121.223 0.221 0.000 2.629 168 L HA -0.143 4.197 4.340 -0.001 0.000 0.595 168 L C -1.409 175.579 176.870 0.195 0.000 1.000 168 L CA 0.048 54.985 54.840 0.161 0.000 1.304 168 L CB -1.002 41.117 42.059 0.100 0.000 1.841 168 L HN -0.036 nan 8.230 nan 0.000 0.901 169 V N 6.815 126.847 119.914 0.197 0.000 2.169 169 V HA 0.291 4.410 4.120 -0.001 0.000 0.271 169 V C 0.587 176.863 176.094 0.304 0.000 1.372 169 V CA 0.108 62.538 62.300 0.217 0.000 1.348 169 V CB -0.330 31.606 31.823 0.188 0.000 1.379 169 V HN 1.077 nan 8.190 nan 0.000 0.491 170 H N 2.317 121.483 119.070 0.161 0.000 3.562 170 H HA -0.227 4.329 4.556 -0.001 0.000 0.267 170 H C 0.277 175.787 175.328 0.303 0.000 0.689 170 H CA 0.799 56.958 56.048 0.184 0.000 0.794 170 H CB 0.139 29.982 29.762 0.135 0.000 1.365 170 H HN 0.943 nan 8.280 nan 0.000 0.296 171 N N 3.943 122.470 118.700 -0.288 0.000 2.479 171 N HA 0.324 5.063 4.740 -0.001 0.000 0.285 171 N C -1.151 174.261 175.510 -0.163 0.000 1.075 171 N CA -0.695 52.289 53.050 -0.109 0.000 0.967 171 N CB 0.704 39.138 38.487 -0.089 0.000 1.137 171 N HN 0.269 nan 8.380 nan 0.000 0.472 172 F N 1.479 121.328 119.950 -0.169 0.000 2.423 172 F HA 0.211 4.737 4.527 -0.002 0.000 0.356 172 F C 1.561 177.347 175.800 -0.023 0.000 1.170 172 F CA -1.402 56.589 58.000 -0.015 0.000 1.163 172 F CB 0.159 39.196 39.000 0.062 0.000 1.318 172 F HN 0.777 nan 8.300 nan 0.000 0.569 173 E N 1.384 121.652 120.200 0.114 0.000 2.072 173 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 173 E C 0.307 176.958 176.600 0.084 0.000 0.985 173 E CA 1.580 58.022 56.400 0.071 0.000 0.801 173 E CB -0.122 29.603 29.700 0.041 0.000 0.750 173 E HN 0.652 nan 8.360 nan 0.000 0.452 174 E N 0.727 120.982 120.200 0.092 0.000 2.603 174 E HA 0.302 4.651 4.350 -0.001 0.000 0.211 174 E C 0.240 176.892 176.600 0.087 0.000 0.995 174 E CA 0.032 56.474 56.400 0.070 0.000 0.990 174 E CB 1.343 31.068 29.700 0.042 0.000 1.036 174 E HN 0.327 nan 8.360 nan 0.000 0.475 175 G N 0.681 109.571 108.800 0.149 0.000 2.675 175 G HA2 0.216 4.176 3.960 -0.001 0.000 0.686 175 G HA3 0.216 4.176 3.960 -0.001 0.000 0.686 175 G C 0.197 175.206 174.900 0.182 0.000 1.215 175 G CA -0.319 44.882 45.100 0.169 0.000 0.777 175 G HN 0.722 nan 8.290 nan 0.000 0.638 176 G N -0.873 108.052 108.800 0.208 0.000 2.778 176 G HA2 0.555 4.515 3.960 -0.001 0.000 0.686 176 G HA3 0.555 4.515 3.960 -0.001 0.000 0.686 176 G C 1.218 176.324 174.900 0.343 0.000 1.309 176 G CA 0.831 46.047 45.100 0.193 0.000 0.904 176 G HN 2.998 nan 8.290 nan 0.000 0.593 177 G N -1.444 107.553 108.800 0.329 0.000 2.364 177 G HA2 0.890 4.850 3.960 -0.001 0.000 0.286 177 G HA3 0.890 4.850 3.960 -0.001 0.000 0.286 177 G C -1.014 174.027 174.900 0.235 0.000 1.241 177 G CA 0.584 45.979 45.100 0.491 0.000 0.887 177 G HN 2.289 nan 8.290 nan 0.000 0.484 178 V N -0.915 119.125 119.914 0.210 0.000 3.106 178 V HA 0.761 4.881 4.120 -0.001 0.000 0.280 178 V C -1.056 174.964 176.094 -0.123 0.000 1.525 178 V CA 0.457 62.730 62.300 -0.044 0.000 0.999 178 V CB 1.560 33.360 31.823 -0.037 0.000 1.186 178 V HN 2.487 nan 8.190 nan 0.000 0.448 179 A N 6.445 128.974 122.820 -0.486 0.000 2.527 179 A HA 1.037 5.356 4.320 -0.001 0.000 0.293 179 A C -1.067 176.232 177.584 -0.475 0.000 1.117 179 A CA -0.706 51.038 52.037 -0.489 0.000 0.723 179 A CB 2.394 20.995 19.000 -0.664 0.000 1.313 179 A HN 0.896 nan 8.150 nan 0.000 0.411 180 M N -0.215 119.279 119.600 -0.176 0.000 2.667 180 M HA 0.643 5.123 4.480 -0.001 0.000 0.286 180 M C -0.363 175.992 176.300 0.092 0.000 1.270 180 M CA -0.512 54.773 55.300 -0.024 0.000 0.826 180 M CB 2.861 35.449 32.600 -0.020 0.000 1.743 180 M HN 1.088 nan 8.290 nan 0.000 0.460 181 G N 2.340 111.218 108.800 0.130 0.000 2.684 181 G HA2 0.681 4.641 3.960 -0.001 0.000 0.289 181 G HA3 0.681 4.641 3.960 -0.001 0.000 0.289 181 G C -1.443 173.564 174.900 0.178 0.000 1.416 181 G CA -0.575 44.617 45.100 0.154 0.000 1.235 181 G HN 0.737 nan 8.290 nan 0.000 0.576 182 M N 1.361 121.084 119.600 0.205 0.000 2.755 182 M HA 0.926 5.406 4.480 -0.001 0.000 0.273 182 M C -1.097 175.493 176.300 0.483 0.000 1.278 182 M CA -1.226 54.258 55.300 0.307 0.000 0.819 182 M CB 2.377 35.067 32.600 0.151 0.000 1.694 182 M HN 1.023 nan 8.290 nan 0.000 0.460 183 Y N -2.633 117.837 120.300 0.283 0.000 2.925 183 Y HA 0.726 5.276 4.550 -0.001 0.000 0.349 183 Y C -2.259 173.807 175.900 0.275 0.000 1.342 183 Y CA -1.159 57.147 58.100 0.343 0.000 1.093 183 Y CB 1.275 39.846 38.460 0.186 0.000 1.571 183 Y HN 0.831 nan 8.280 nan 0.000 0.438 184 N N 1.522 120.225 118.700 0.005 0.000 2.493 184 N HA 0.129 4.868 4.740 -0.001 0.000 0.279 184 N C -2.102 173.438 175.510 0.051 0.000 1.082 184 N CA -0.655 52.337 53.050 -0.097 0.000 0.963 184 N CB 2.902 41.413 38.487 0.040 0.000 1.627 184 N HN 0.771 nan 8.380 nan 0.000 0.499 185 Q N 1.021 120.877 119.800 0.094 0.000 2.293 185 Q HA 0.124 4.464 4.340 -0.001 0.000 0.251 185 Q C 0.240 176.252 176.000 0.020 0.000 0.930 185 Q CA -0.231 55.643 55.803 0.118 0.000 0.893 185 Q CB 1.093 29.931 28.738 0.168 0.000 1.215 185 Q HN 0.440 nan 8.270 nan 0.000 0.425 186 D N 2.780 123.180 120.400 -0.001 0.000 2.154 186 D HA -0.223 4.417 4.640 -0.001 0.000 0.190 186 D C 1.262 177.548 176.300 -0.023 0.000 1.003 186 D CA 1.762 55.738 54.000 -0.040 0.000 0.849 186 D CB 0.291 41.081 40.800 -0.017 0.000 0.942 186 D HN 0.499 nan 8.370 nan 0.000 0.446 187 K N 0.194 120.605 120.400 0.018 0.000 2.147 187 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 187 K C 2.196 178.831 176.600 0.059 0.000 1.049 187 K CA 0.886 57.195 56.287 0.038 0.000 0.936 187 K CB -0.058 32.471 32.500 0.048 0.000 0.722 187 K HN -0.008 nan 8.250 nan 0.000 0.446 188 S N 0.988 116.729 115.700 0.068 0.000 2.447 188 S HA -0.024 4.445 4.470 -0.001 0.000 0.233 188 S C 1.760 176.468 174.600 0.179 0.000 1.006 188 S CA 0.665 58.941 58.200 0.127 0.000 0.957 188 S CB -0.063 63.210 63.200 0.122 0.000 0.773 188 S HN 0.190 nan 8.310 nan 0.000 0.507 189 I N 1.752 122.328 120.570 0.009 0.000 2.584 189 I HA 0.003 4.173 4.170 -0.001 0.000 0.255 189 I C 2.138 178.250 176.117 -0.007 0.000 1.145 189 I CA 0.853 62.079 61.300 -0.123 0.000 1.462 189 I CB -1.371 36.382 38.000 -0.411 0.000 1.102 189 I HN 0.345 nan 8.210 nan 0.000 0.433 190 E N 1.202 121.397 120.200 -0.008 0.000 2.072 190 E HA -0.193 4.157 4.350 -0.001 0.000 0.190 190 E C 1.507 178.138 176.600 0.051 0.000 0.982 190 E CA 1.183 57.565 56.400 -0.030 0.000 0.803 190 E CB -0.037 29.673 29.700 0.017 0.000 0.755 190 E HN 0.446 nan 8.360 nan 0.000 0.453 191 D N 0.482 120.968 120.400 0.145 0.000 2.144 191 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 191 D C 1.517 177.983 176.300 0.276 0.000 0.978 191 D CA 0.661 54.784 54.000 0.205 0.000 0.833 191 D CB -0.331 40.579 40.800 0.184 0.000 0.961 191 D HN 0.137 nan 8.370 nan 0.000 0.470 192 F N 0.823 120.861 119.950 0.147 0.000 2.325 192 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 192 F C 2.060 177.920 175.800 0.100 0.000 1.090 192 F CA 0.722 58.863 58.000 0.235 0.000 1.392 192 F CB 0.300 39.537 39.000 0.394 0.000 1.053 192 F HN -0.068 nan 8.300 nan 0.000 0.521 193 A N 0.466 123.118 122.820 -0.280 0.000 1.826 193 A HA -0.175 4.145 4.320 -0.001 0.000 0.214 193 A C 2.046 179.483 177.584 -0.245 0.000 1.212 193 A CA 1.633 53.194 52.037 -0.793 0.000 0.605 193 A CB -1.393 17.061 19.000 -0.910 0.000 0.861 193 A HN 0.463 nan 8.150 nan 0.000 0.447 194 H N 0.399 119.373 119.070 -0.160 0.000 2.265 194 H HA -0.125 4.430 4.556 -0.001 0.000 0.293 194 H C 2.657 177.949 175.328 -0.060 0.000 1.089 194 H CA 1.860 57.811 56.048 -0.161 0.000 1.244 194 H CB -0.775 28.955 29.762 -0.054 0.000 1.355 194 H HN 0.467 nan 8.280 nan 0.000 0.485 195 S N 0.481 116.290 115.700 0.182 0.000 2.378 195 S HA -0.222 4.248 4.470 -0.001 0.000 0.229 195 S C 2.409 177.072 174.600 0.106 0.000 1.052 195 S CA 2.224 60.540 58.200 0.193 0.000 1.084 195 S CB -0.472 62.945 63.200 0.362 0.000 0.950 195 S HN 0.679 nan 8.310 nan 0.000 0.440 196 S N 0.072 115.839 115.700 0.112 0.000 2.522 196 S HA 0.143 4.613 4.470 -0.001 0.000 0.227 196 S C 1.449 175.902 174.600 -0.246 0.000 0.986 196 S CA 0.267 58.477 58.200 0.018 0.000 0.929 196 S CB -0.465 62.707 63.200 -0.046 0.000 0.769 196 S HN 0.406 nan 8.310 nan 0.000 0.529 197 F N 1.415 121.172 119.950 -0.321 0.000 2.219 197 F HA 0.206 4.733 4.527 -0.001 0.000 0.294 197 F C 2.853 178.527 175.800 -0.210 0.000 1.086 197 F CA 0.745 58.522 58.000 -0.371 0.000 1.330 197 F CB -0.563 37.872 39.000 -0.941 0.000 1.047 197 F HN 0.160 nan 8.300 nan 0.000 0.495 198 Q N 0.086 119.873 119.800 -0.022 0.000 2.002 198 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 198 Q C 2.232 178.242 176.000 0.017 0.000 0.988 198 Q CA 2.168 58.012 55.803 0.068 0.000 0.843 198 Q CB -0.515 28.268 28.738 0.076 0.000 0.908 198 Q HN 0.295 nan 8.270 nan 0.000 0.420 199 M N -0.194 119.336 119.600 -0.117 0.000 2.116 199 M HA -0.280 4.200 4.480 -0.001 0.000 0.255 199 M C 1.793 178.016 176.300 -0.128 0.000 1.075 199 M CA 2.204 57.357 55.300 -0.245 0.000 1.087 199 M CB -0.747 31.485 32.600 -0.613 0.000 1.340 199 M HN 0.265 nan 8.290 nan 0.000 0.402 200 A N -0.143 122.650 122.820 -0.046 0.000 1.865 200 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 200 A C 2.164 179.777 177.584 0.047 0.000 1.191 200 A CA 2.138 54.172 52.037 -0.005 0.000 0.623 200 A CB -1.253 17.735 19.000 -0.020 0.000 0.826 200 A HN 0.614 nan 8.150 nan 0.000 0.444 201 L N -0.626 120.709 121.223 0.187 0.000 2.079 201 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 201 L C 2.568 179.462 176.870 0.040 0.000 1.081 201 L CA 1.479 56.421 54.840 0.171 0.000 0.752 201 L CB -0.419 41.776 42.059 0.227 0.000 0.896 201 L HN 0.421 nan 8.230 nan 0.000 0.433 202 S N -1.038 114.661 115.700 -0.002 0.000 2.660 202 S HA -0.005 4.465 4.470 -0.001 0.000 0.223 202 S C 1.456 175.969 174.600 -0.146 0.000 0.963 202 S CA 0.601 58.771 58.200 -0.051 0.000 0.932 202 S CB -0.064 63.115 63.200 -0.034 0.000 0.775 202 S HN 0.269 nan 8.310 nan 0.000 0.531 203 K N -0.762 119.512 120.400 -0.209 0.000 2.558 203 K HA 0.250 4.570 4.320 -0.001 0.000 0.215 203 K C 0.980 177.248 176.600 -0.553 0.000 1.298 203 K CA 0.656 56.665 56.287 -0.464 0.000 1.008 203 K CB 0.425 32.593 32.500 -0.554 0.000 1.073 203 K HN 0.262 nan 8.250 nan 0.000 0.606 204 G N 1.836 110.493 108.800 -0.238 0.000 2.198 204 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.260 204 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.260 204 G C -0.466 174.446 174.900 0.021 0.000 1.025 204 G CA 0.405 45.438 45.100 -0.111 0.000 0.769 204 G HN 0.062 nan 8.290 nan 0.000 0.507 205 W N -0.085 121.134 121.300 -0.135 0.000 2.719 205 W HA 0.612 5.271 4.660 -0.001 0.000 0.352 205 W C -1.982 174.295 176.519 -0.404 0.000 1.085 205 W CA -2.919 54.305 57.345 -0.202 0.000 1.187 205 W CB 1.048 30.442 29.460 -0.110 0.000 1.417 205 W HN 0.002 nan 8.180 nan 0.000 0.557 206 P HA 0.226 nan 4.420 nan 0.000 0.281 206 P C -0.877 176.110 177.300 -0.520 0.000 1.249 206 P CA -0.349 62.226 63.100 -0.875 0.000 0.810 206 P CB 1.658 32.337 31.700 -1.703 0.000 1.008 207 L N 3.317 124.155 121.223 -0.641 0.000 2.343 207 L HA 0.478 4.818 4.340 -0.001 0.000 0.275 207 L C -1.174 175.491 176.870 -0.340 0.000 1.056 207 L CA -0.670 54.008 54.840 -0.270 0.000 0.804 207 L CB 0.473 42.382 42.059 -0.250 0.000 1.203 207 L HN 0.252 nan 8.230 nan 0.000 0.440 208 Y N 4.908 125.273 120.300 0.109 0.000 2.315 208 Y HA 0.379 4.928 4.550 -0.001 0.000 0.324 208 Y C -0.743 175.218 175.900 0.101 0.000 1.062 208 Y CA -0.772 57.346 58.100 0.030 0.000 1.159 208 Y CB 1.630 39.967 38.460 -0.205 0.000 1.145 208 Y HN 0.368 nan 8.280 nan 0.000 0.442 209 L N 5.248 126.626 121.223 0.258 0.000 2.260 209 L HA 0.490 4.829 4.340 -0.001 0.000 0.289 209 L C -0.212 176.594 176.870 -0.106 0.000 1.057 209 L CA 0.072 54.911 54.840 -0.002 0.000 0.811 209 L CB 0.540 42.438 42.059 -0.268 0.000 1.184 209 L HN 0.707 nan 8.230 nan 0.000 0.429 210 S N 3.119 118.824 115.700 0.007 0.000 2.438 210 S HA 0.583 5.052 4.470 -0.001 0.000 0.316 210 S C -0.034 174.543 174.600 -0.038 0.000 1.084 210 S CA -0.509 57.705 58.200 0.023 0.000 1.107 210 S CB 1.891 65.209 63.200 0.196 0.000 0.981 210 S HN 0.728 nan 8.310 nan 0.000 0.466 211 T N 1.444 115.948 114.554 -0.083 0.000 2.619 211 T HA 0.575 4.925 4.350 -0.001 0.000 0.244 211 T C -0.774 173.931 174.700 0.008 0.000 0.893 211 T CA -0.673 61.368 62.100 -0.098 0.000 1.093 211 T CB 1.150 69.903 68.868 -0.192 0.000 1.567 211 T HN 0.689 nan 8.240 nan 0.000 0.549 212 K N 0.833 121.242 120.400 0.014 0.000 3.413 212 K HA 0.198 4.517 4.320 -0.001 0.000 0.180 212 K C 0.728 177.360 176.600 0.053 0.000 1.038 212 K CA -0.161 56.145 56.287 0.033 0.000 0.864 212 K CB -0.108 32.392 32.500 0.000 0.000 0.739 212 K HN 0.504 nan 8.250 nan 0.000 0.477 213 N N -0.210 118.548 118.700 0.096 0.000 2.453 213 N HA -0.163 4.576 4.740 -0.001 0.000 0.183 213 N C 1.264 176.817 175.510 0.071 0.000 1.041 213 N CA 1.828 54.941 53.050 0.105 0.000 0.900 213 N CB -0.421 38.159 38.487 0.156 0.000 0.961 213 N HN 0.296 nan 8.380 nan 0.000 0.443 214 T N -0.315 114.268 114.554 0.049 0.000 2.684 214 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 214 T C 2.120 176.839 174.700 0.031 0.000 1.036 214 T CA 1.206 63.324 62.100 0.029 0.000 1.148 214 T CB -0.543 68.333 68.868 0.013 0.000 0.863 214 T HN 0.196 nan 8.240 nan 0.000 0.436 215 I N 0.379 120.966 120.570 0.028 0.000 2.141 215 I HA 0.082 4.251 4.170 -0.001 0.000 0.236 215 I C 0.469 176.607 176.117 0.034 0.000 1.071 215 I CA 0.477 61.790 61.300 0.022 0.000 1.345 215 I CB -0.240 37.764 38.000 0.008 0.000 1.066 215 I HN 0.149 nan 8.210 nan 0.000 0.406 216 L N 2.239 123.487 121.223 0.041 0.000 2.356 216 L HA 0.119 4.459 4.340 -0.001 0.000 0.282 216 L C 1.330 178.264 176.870 0.107 0.000 1.132 216 L CA 0.633 55.515 54.840 0.070 0.000 0.923 216 L CB -0.055 42.044 42.059 0.067 0.000 1.278 216 L HN 0.062 nan 8.230 nan 0.000 0.436 217 K N 1.407 121.865 120.400 0.097 0.000 2.026 217 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 217 K C 1.289 177.963 176.600 0.123 0.000 1.048 217 K CA 1.424 57.770 56.287 0.099 0.000 0.929 217 K CB 0.269 32.817 32.500 0.080 0.000 0.713 217 K HN 0.419 nan 8.250 nan 0.000 0.439 218 K N -1.250 119.234 120.400 0.140 0.000 2.367 218 K HA -0.008 4.311 4.320 -0.001 0.000 0.194 218 K C 1.338 178.043 176.600 0.176 0.000 1.027 218 K CA 0.065 56.435 56.287 0.138 0.000 1.075 218 K CB 0.320 32.891 32.500 0.118 0.000 0.845 218 K HN 0.112 nan 8.250 nan 0.000 0.529 219 Y N 1.298 121.651 120.300 0.089 0.000 2.217 219 Y HA -0.074 4.476 4.550 -0.000 0.000 0.286 219 Y C 1.747 177.753 175.900 0.177 0.000 1.117 219 Y CA 1.231 59.402 58.100 0.119 0.000 1.113 219 Y CB 0.259 38.768 38.460 0.082 0.000 1.053 219 Y HN -0.050 nan 8.280 nan 0.000 0.501 220 D N -0.274 120.341 120.400 0.358 0.000 2.117 220 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 220 D C 2.272 178.704 176.300 0.219 0.000 0.987 220 D CA 1.481 55.603 54.000 0.203 0.000 0.829 220 D CB -0.914 39.940 40.800 0.091 0.000 0.961 220 D HN 0.566 nan 8.370 nan 0.000 0.460 221 G N 0.750 109.666 108.800 0.192 0.000 2.545 221 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.222 221 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.222 221 G C 1.796 176.806 174.900 0.184 0.000 1.126 221 G CA 1.017 46.222 45.100 0.175 0.000 0.754 221 G HN 0.179 nan 8.290 nan 0.000 0.583 222 R N -0.145 120.461 120.500 0.176 0.000 2.148 222 R HA 0.093 4.432 4.340 -0.001 0.000 0.227 222 R C 2.101 178.481 176.300 0.134 0.000 1.103 222 R CA 0.734 56.906 56.100 0.119 0.000 0.983 222 R CB -0.764 29.557 30.300 0.034 0.000 0.874 222 R HN 0.382 nan 8.270 nan 0.000 0.451 223 F N 0.920 120.877 119.950 0.010 0.000 2.113 223 F HA -0.098 4.429 4.527 -0.001 0.000 0.297 223 F C 2.063 177.890 175.800 0.044 0.000 1.103 223 F CA 2.018 60.020 58.000 0.003 0.000 1.248 223 F CB -0.332 38.585 39.000 -0.138 0.000 0.999 223 F HN 0.123 nan 8.300 nan 0.000 0.475 224 K N -0.626 119.908 120.400 0.222 0.000 2.439 224 K HA -0.083 4.236 4.320 -0.001 0.000 0.197 224 K C 0.919 177.683 176.600 0.273 0.000 1.041 224 K CA 1.564 58.006 56.287 0.259 0.000 0.970 224 K CB -0.189 32.550 32.500 0.397 0.000 0.773 224 K HN 0.043 nan 8.250 nan 0.000 0.479 225 D N 0.306 120.831 120.400 0.208 0.000 2.340 225 D HA 0.129 4.769 4.640 -0.001 0.000 0.220 225 D C 1.225 177.602 176.300 0.128 0.000 1.039 225 D CA 0.522 54.614 54.000 0.153 0.000 0.866 225 D CB 0.368 41.234 40.800 0.109 0.000 0.913 225 D HN 0.356 nan 8.370 nan 0.000 0.523 226 I N -1.183 119.483 120.570 0.161 0.000 4.244 226 I HA -0.000 4.169 4.170 -0.001 0.000 0.318 226 I C 1.361 177.574 176.117 0.160 0.000 1.282 226 I CA -0.068 61.294 61.300 0.103 0.000 1.276 226 I CB 0.493 38.495 38.000 0.003 0.000 1.183 226 I HN -0.197 nan 8.210 nan 0.000 0.431 227 F N 1.352 121.338 119.950 0.060 0.000 2.009 227 F HA -0.164 4.362 4.527 -0.001 0.000 0.293 227 F C 2.733 178.652 175.800 0.199 0.000 1.156 227 F CA 1.553 59.635 58.000 0.138 0.000 1.168 227 F CB -0.780 38.322 39.000 0.170 0.000 0.981 227 F HN -0.061 nan 8.300 nan 0.000 0.475 228 Q N 0.829 120.942 119.800 0.522 0.000 2.103 228 Q HA -0.246 4.094 4.340 -0.001 0.000 0.213 228 Q C 2.142 178.335 176.000 0.321 0.000 1.008 228 Q CA 2.350 58.437 55.803 0.473 0.000 0.879 228 Q CB -0.629 28.334 28.738 0.374 0.000 0.946 228 Q HN 0.548 nan 8.270 nan 0.000 0.413 229 E N -0.131 120.183 120.200 0.191 0.000 2.118 229 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 229 E C 2.057 178.666 176.600 0.014 0.000 0.992 229 E CA 1.110 57.569 56.400 0.097 0.000 0.804 229 E CB -0.683 29.057 29.700 0.066 0.000 0.741 229 E HN 0.489 nan 8.360 nan 0.000 0.458 230 I N 0.190 120.714 120.570 -0.076 0.000 3.564 230 I HA -0.101 4.069 4.170 -0.001 0.000 0.294 230 I C 1.933 177.821 176.117 -0.381 0.000 1.289 230 I CA 0.240 61.386 61.300 -0.258 0.000 1.325 230 I CB -0.189 37.542 38.000 -0.448 0.000 1.039 230 I HN -0.019 nan 8.210 nan 0.000 0.474 231 Y N 1.270 121.368 120.300 -0.336 0.000 2.475 231 Y HA -0.086 4.464 4.550 -0.001 0.000 0.289 231 Y C 1.805 177.667 175.900 -0.063 0.000 1.121 231 Y CA 1.139 59.092 58.100 -0.245 0.000 1.257 231 Y CB 0.121 38.712 38.460 0.217 0.000 1.026 231 Y HN 0.184 nan 8.280 nan 0.000 0.555 232 D N -0.584 119.766 120.400 -0.084 0.000 2.431 232 D HA -0.047 4.593 4.640 -0.001 0.000 0.235 232 D C 1.664 177.880 176.300 -0.141 0.000 0.980 232 D CA 0.377 54.295 54.000 -0.137 0.000 0.912 232 D CB -0.071 40.740 40.800 0.019 0.000 1.056 232 D HN 0.121 nan 8.370 nan 0.000 0.494 233 K N 0.870 121.209 120.400 -0.101 0.000 2.218 233 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 233 K C 0.659 177.164 176.600 -0.158 0.000 1.046 233 K CA 1.176 57.401 56.287 -0.103 0.000 0.933 233 K CB 0.153 32.608 32.500 -0.076 0.000 0.728 233 K HN 0.301 nan 8.250 nan 0.000 0.454 234 Q N -3.773 115.899 119.800 -0.214 0.000 2.633 234 Q HA 0.134 4.474 4.340 -0.001 0.000 0.289 234 Q C -0.431 175.354 176.000 -0.359 0.000 0.940 234 Q CA -0.631 54.963 55.803 -0.349 0.000 0.785 234 Q CB 0.392 28.849 28.738 -0.468 0.000 1.467 234 Q HN 0.089 nan 8.270 nan 0.000 0.401 235 Y N -1.963 118.111 120.300 -0.377 0.000 4.897 235 Y HA -0.336 4.213 4.550 -0.000 0.000 0.263 235 Y C 1.565 177.008 175.900 -0.762 0.000 0.945 235 Y CA 1.570 59.352 58.100 -0.531 0.000 1.858 235 Y CB -1.245 36.880 38.460 -0.558 0.000 1.296 235 Y HN 0.716 nan 8.280 nan 0.000 0.490 236 K N 1.010 121.077 120.400 -0.554 0.000 1.980 236 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 236 K C 2.202 178.635 176.600 -0.279 0.000 1.043 236 K CA 1.653 57.560 56.287 -0.633 0.000 0.938 236 K CB -0.244 31.974 32.500 -0.470 0.000 0.724 236 K HN 0.440 nan 8.250 nan 0.000 0.438 237 S N 0.672 116.266 115.700 -0.177 0.000 2.383 237 S HA -0.233 4.237 4.470 -0.001 0.000 0.229 237 S C 1.994 176.588 174.600 -0.012 0.000 1.030 237 S CA 1.329 59.492 58.200 -0.062 0.000 1.002 237 S CB -0.418 62.742 63.200 -0.066 0.000 0.829 237 S HN 0.312 nan 8.310 nan 0.000 0.467 238 Q N 0.107 119.865 119.800 -0.071 0.000 2.112 238 Q HA -0.052 4.287 4.340 -0.001 0.000 0.206 238 Q C 1.814 177.936 176.000 0.203 0.000 0.987 238 Q CA 1.974 57.785 55.803 0.014 0.000 0.858 238 Q CB -0.413 28.301 28.738 -0.040 0.000 0.905 238 Q HN 0.594 nan 8.270 nan 0.000 0.420 239 F N 0.842 120.862 119.950 0.116 0.000 2.102 239 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 239 F C 2.022 177.912 175.800 0.150 0.000 1.105 239 F CA 1.451 59.546 58.000 0.158 0.000 1.239 239 F CB -0.887 38.264 39.000 0.252 0.000 0.991 239 F HN 0.185 nan 8.300 nan 0.000 0.474 240 E N 0.086 120.487 120.200 0.336 0.000 2.110 240 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 240 E C 2.222 178.923 176.600 0.168 0.000 0.988 240 E CA 1.157 57.693 56.400 0.226 0.000 0.804 240 E CB -0.424 29.376 29.700 0.166 0.000 0.745 240 E HN 0.305 nan 8.360 nan 0.000 0.458 241 A N 0.671 123.577 122.820 0.144 0.000 2.172 241 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 241 A C 1.732 179.388 177.584 0.120 0.000 1.154 241 A CA 0.985 53.085 52.037 0.105 0.000 0.701 241 A CB 0.016 19.058 19.000 0.070 0.000 0.789 241 A HN 0.155 nan 8.150 nan 0.000 0.465 242 Q N -1.682 118.218 119.800 0.167 0.000 2.118 242 Q HA 0.167 4.506 4.340 -0.001 0.000 0.219 242 Q C -0.442 175.650 176.000 0.153 0.000 0.794 242 Q CA -0.083 55.809 55.803 0.148 0.000 1.035 242 Q CB 0.551 29.384 28.738 0.158 0.000 1.177 242 Q HN 0.587 nan 8.270 nan 0.000 0.478 243 K N 1.129 121.637 120.400 0.179 0.000 3.181 243 K HA -0.157 4.163 4.320 -0.001 0.000 0.269 243 K C -1.027 175.724 176.600 0.251 0.000 1.097 243 K CA 0.202 56.609 56.287 0.201 0.000 0.783 243 K CB -0.560 32.041 32.500 0.168 0.000 1.267 243 K HN 0.131 nan 8.250 nan 0.000 0.484 244 I N 0.150 120.873 120.570 0.255 0.000 3.239 244 I HA 0.615 4.785 4.170 -0.001 0.000 0.314 244 I C -0.282 176.018 176.117 0.304 0.000 1.126 244 I CA -0.504 60.846 61.300 0.082 0.000 0.973 244 I CB 1.444 39.287 38.000 -0.263 0.000 1.252 244 I HN 0.388 nan 8.210 nan 0.000 0.463 245 W N 2.271 123.503 121.300 -0.114 0.000 3.137 245 W HA 0.627 5.287 4.660 -0.001 0.000 0.324 245 W C -2.195 174.231 176.519 -0.155 0.000 1.253 245 W CA -1.159 56.202 57.345 0.027 0.000 1.183 245 W CB 0.636 30.085 29.460 -0.019 0.000 1.424 245 W HN 0.438 nan 8.180 nan 0.000 0.566 246 Y N 2.051 122.356 120.300 0.008 0.000 2.326 246 Y HA 0.613 5.162 4.550 -0.001 0.000 0.331 246 Y C -0.883 174.868 175.900 -0.248 0.000 0.962 246 Y CA -0.881 57.020 58.100 -0.332 0.000 1.167 246 Y CB 1.605 39.901 38.460 -0.272 0.000 1.148 246 Y HN 0.616 nan 8.280 nan 0.000 0.463 247 E N 4.150 123.806 120.200 -0.907 0.000 2.179 247 E HA 0.189 4.538 4.350 -0.001 0.000 0.275 247 E C -1.445 174.639 176.600 -0.860 0.000 0.945 247 E CA -0.761 55.212 56.400 -0.711 0.000 0.792 247 E CB 0.708 30.270 29.700 -0.230 0.000 1.125 247 E HN 0.787 nan 8.360 nan 0.000 0.397 248 H N 3.862 122.499 119.070 -0.721 0.000 2.800 248 H HA 0.231 4.786 4.556 -0.001 0.000 0.291 248 H C 0.480 175.714 175.328 -0.157 0.000 1.076 248 H CA -0.577 55.285 56.048 -0.308 0.000 1.452 248 H CB 0.619 30.290 29.762 -0.151 0.000 1.461 248 H HN 0.337 nan 8.280 nan 0.000 0.488 249 R N 3.100 123.776 120.500 0.293 0.000 1.511 249 R HA 0.451 4.790 4.340 -0.001 0.000 0.111 249 R C -1.185 175.240 176.300 0.209 0.000 1.705 249 R CA -0.033 56.155 56.100 0.147 0.000 1.912 249 R CB 0.067 30.356 30.300 -0.019 0.000 1.115 249 R HN 0.563 nan 8.270 nan 0.000 0.582 250 L N -0.348 120.928 121.223 0.089 0.000 4.430 250 L HA 0.094 4.433 4.340 -0.001 0.000 0.247 250 L C 0.139 177.023 176.870 0.024 0.000 1.038 250 L CA -0.100 54.791 54.840 0.084 0.000 1.028 250 L CB 0.379 42.459 42.059 0.035 0.000 1.733 250 L HN 0.501 nan 8.230 nan 0.000 0.444 251 I N 2.211 122.815 120.570 0.056 0.000 2.143 251 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 251 I C 1.130 177.283 176.117 0.060 0.000 1.068 251 I CA 2.279 63.631 61.300 0.087 0.000 1.326 251 I CB 0.052 38.104 38.000 0.086 0.000 1.028 251 I HN 0.818 nan 8.210 nan 0.000 0.412 252 D N 0.482 120.898 120.400 0.027 0.000 2.312 252 D HA -0.127 4.513 4.640 -0.001 0.000 0.211 252 D C 1.398 177.687 176.300 -0.018 0.000 0.964 252 D CA 0.955 54.963 54.000 0.013 0.000 0.877 252 D CB -0.051 40.752 40.800 0.005 0.000 0.924 252 D HN 0.500 nan 8.370 nan 0.000 0.515 253 D N -0.535 119.835 120.400 -0.051 0.000 2.327 253 D HA 0.050 4.689 4.640 -0.001 0.000 0.205 253 D C 2.003 178.198 176.300 -0.175 0.000 0.989 253 D CA 0.173 54.116 54.000 -0.095 0.000 0.873 253 D CB 0.128 40.872 40.800 -0.094 0.000 0.955 253 D HN 0.084 nan 8.370 nan 0.000 0.515 254 M N 0.158 119.623 119.600 -0.225 0.000 2.248 254 M HA 0.015 4.495 4.480 -0.001 0.000 0.265 254 M C 1.966 178.074 176.300 -0.321 0.000 1.079 254 M CA 0.513 55.529 55.300 -0.472 0.000 1.150 254 M CB -0.053 32.107 32.600 -0.734 0.000 1.366 254 M HN -0.101 nan 8.290 nan 0.000 0.433 255 V N 0.667 120.568 119.914 -0.021 0.000 3.026 255 V HA -0.162 3.957 4.120 -0.001 0.000 0.265 255 V C 2.056 178.197 176.094 0.077 0.000 1.121 255 V CA 1.550 63.949 62.300 0.164 0.000 1.142 255 V CB -0.492 31.451 31.823 0.200 0.000 0.730 255 V HN 0.428 nan 8.190 nan 0.000 0.503 256 A N 0.232 123.044 122.820 -0.012 0.000 1.896 256 A HA -0.087 4.232 4.320 -0.001 0.000 0.213 256 A C 2.028 179.590 177.584 -0.038 0.000 1.306 256 A CA 0.920 52.944 52.037 -0.022 0.000 0.626 256 A CB -0.597 18.376 19.000 -0.045 0.000 0.994 256 A HN 0.624 nan 8.150 nan 0.000 0.475 257 Q N 0.025 119.755 119.800 -0.117 0.000 2.368 257 Q HA 0.152 4.492 4.340 -0.001 0.000 0.210 257 Q C 0.951 176.893 176.000 -0.097 0.000 0.982 257 Q CA 1.145 56.862 55.803 -0.144 0.000 0.884 257 Q CB -0.527 28.062 28.738 -0.248 0.000 0.933 257 Q HN 0.569 nan 8.270 nan 0.000 0.460 262 E N 1.506 121.835 120.200 0.214 0.000 2.489 262 E HA 0.326 4.675 4.350 -0.001 0.000 0.193 262 E C 0.975 177.661 176.600 0.144 0.000 1.057 262 E CA 0.429 56.975 56.400 0.242 0.000 0.866 262 E CB 0.269 30.045 29.700 0.128 0.000 0.916 262 E HN 1.123 nan 8.360 nan 0.000 0.500 263 G N 0.178 108.993 108.800 0.027 0.000 2.795 263 G HA2 0.005 3.965 3.960 -0.001 0.000 0.664 263 G HA3 0.005 3.965 3.960 -0.001 0.000 0.664 263 G C 0.315 175.034 174.900 -0.302 0.000 1.381 263 G CA -0.451 44.508 45.100 -0.234 0.000 0.853 263 G HN 0.577 nan 8.290 nan 0.000 0.545 264 G N -1.458 106.969 108.800 -0.621 0.000 2.857 264 G HA2 0.566 4.525 3.960 -0.001 0.000 0.166 264 G HA3 0.566 4.525 3.960 -0.001 0.000 0.166 264 G C -0.176 174.182 174.900 -0.904 0.000 1.060 264 G CA 0.469 44.815 45.100 -1.257 0.000 0.976 264 G HN 2.392 nan 8.290 nan 0.000 0.549 265 F N -1.035 118.531 119.950 -0.640 0.000 2.713 265 F HA 0.810 5.337 4.527 -0.001 0.000 0.311 265 F C -0.797 175.034 175.800 0.052 0.000 1.141 265 F CA -2.201 55.684 58.000 -0.192 0.000 0.939 265 F CB 0.965 39.937 39.000 -0.047 0.000 1.325 265 F HN 0.025 nan 8.300 nan 0.000 0.453 266 I N 2.504 123.269 120.570 0.324 0.000 2.307 266 I HA 0.076 4.246 4.170 -0.001 0.000 0.287 266 I C -1.109 175.297 176.117 0.480 0.000 1.054 266 I CA -0.322 61.154 61.300 0.292 0.000 1.218 266 I CB 0.525 38.639 38.000 0.189 0.000 1.398 266 I HN 0.689 nan 8.210 nan 0.000 0.475 267 W N 7.662 129.089 121.300 0.212 0.000 2.357 267 W HA 0.558 5.218 4.660 0.000 0.000 0.317 267 W C -0.492 176.136 176.519 0.181 0.000 1.101 267 W CA -1.584 55.920 57.345 0.264 0.000 1.380 267 W CB 1.109 30.671 29.460 0.169 0.000 1.266 267 W HN 0.561 nan 8.180 nan 0.000 0.419 268 A N 7.119 130.306 122.820 0.613 0.000 2.582 268 A HA 0.496 4.815 4.320 -0.001 0.000 0.336 268 A C -0.043 177.790 177.584 0.415 0.000 1.445 268 A CA -0.390 51.891 52.037 0.407 0.000 0.997 268 A CB -0.834 18.252 19.000 0.143 0.000 1.148 268 A HN 0.668 nan 8.150 nan 0.000 0.514 269 C N 1.469 120.913 119.300 0.239 0.000 2.351 269 C HA 0.884 5.343 4.460 -0.001 0.000 0.359 269 C C -0.059 174.796 174.990 -0.226 0.000 1.193 269 C CA -0.977 58.053 59.018 0.021 0.000 2.270 269 C CB 1.056 28.648 27.740 -0.246 0.000 2.369 269 C HN 0.842 nan 8.230 nan 0.000 0.553 270 K N 1.885 122.111 120.400 -0.290 0.000 2.395 270 K HA 0.555 4.874 4.320 -0.001 0.000 0.247 270 K C -1.066 175.351 176.600 -0.306 0.000 0.973 270 K CA -0.339 55.712 56.287 -0.393 0.000 0.828 270 K CB 1.692 33.852 32.500 -0.567 0.000 1.272 270 K HN 0.932 nan 8.250 nan 0.000 0.439 285 Y N 0.162 120.460 120.300 -0.002 0.000 2.328 285 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 285 Y C 0.988 176.898 175.900 0.015 0.000 0.966 285 Y CA -2.095 56.011 58.100 0.011 0.000 1.136 285 Y CB 1.553 40.026 38.460 0.022 0.000 1.170 285 Y HN 0.793 nan 8.280 nan 0.000 0.470 286 G N 0.866 109.778 108.800 0.185 0.000 2.135 286 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.183 286 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.183 286 G C 0.172 175.102 174.900 0.048 0.000 1.004 286 G CA 0.072 45.246 45.100 0.124 0.000 0.677 286 G HN 1.242 nan 8.290 nan 0.000 0.512 287 S N -2.398 113.315 115.700 0.021 0.000 3.175 287 S HA -0.230 4.239 4.470 -0.001 0.000 0.637 287 S C 1.467 176.047 174.600 -0.033 0.000 2.824 287 S CA 1.664 59.852 58.200 -0.021 0.000 3.014 287 S CB -0.748 62.432 63.200 -0.034 0.000 0.331 287 S HN 1.382 nan 8.310 nan 0.000 1.796 288 L N 0.370 121.557 121.223 -0.059 0.000 2.590 288 L HA 0.417 4.757 4.340 -0.001 0.000 0.181 288 L C 2.544 179.333 176.870 -0.134 0.000 1.134 288 L CA 0.701 55.505 54.840 -0.060 0.000 0.850 288 L CB -0.990 41.041 42.059 -0.046 0.000 1.172 288 L HN 0.764 nan 8.230 nan 0.000 0.498 289 G N -0.044 108.639 108.800 -0.195 0.000 2.990 289 G HA2 0.042 4.001 3.960 -0.001 0.000 0.206 289 G HA3 0.042 4.001 3.960 -0.001 0.000 0.206 289 G C 0.841 175.561 174.900 -0.300 0.000 1.169 289 G CA 0.207 45.094 45.100 -0.355 0.000 0.819 289 G HN 0.186 nan 8.290 nan 0.000 0.517 290 M N -0.075 119.401 119.600 -0.206 0.000 3.002 290 M HA 0.388 4.868 4.480 -0.001 0.000 0.398 290 M C -0.413 175.806 176.300 -0.135 0.000 1.366 290 M CA -0.242 54.950 55.300 -0.179 0.000 0.824 290 M CB 1.148 33.658 32.600 -0.151 0.000 1.414 290 M HN 0.075 nan 8.290 nan 0.000 0.501 291 M N 2.109 121.646 119.600 -0.105 0.000 2.065 291 M HA 0.240 4.720 4.480 -0.001 0.000 0.308 291 M C 0.154 176.465 176.300 0.018 0.000 0.939 291 M CA -0.267 55.016 55.300 -0.029 0.000 0.890 291 M CB 0.684 33.288 32.600 0.007 0.000 1.383 291 M HN 0.229 nan 8.290 nan 0.000 0.381 292 T N -0.016 114.549 114.554 0.018 0.000 2.910 292 T HA 0.681 5.031 4.350 -0.001 0.000 0.293 292 T C 0.132 174.884 174.700 0.086 0.000 1.015 292 T CA -0.700 61.447 62.100 0.079 0.000 1.094 292 T CB 1.289 70.223 68.868 0.110 0.000 0.968 292 T HN 0.573 nan 8.240 nan 0.000 0.521 293 S N 0.879 116.636 115.700 0.096 0.000 2.566 293 S HA 0.718 5.188 4.470 -0.001 0.000 0.298 293 S C -1.254 173.405 174.600 0.098 0.000 1.083 293 S CA -0.703 57.551 58.200 0.090 0.000 0.978 293 S CB 1.310 64.544 63.200 0.058 0.000 1.073 293 S HN 0.807 nan 8.310 nan 0.000 0.491 294 V N 3.604 123.599 119.914 0.134 0.000 2.733 294 V HA 0.511 4.631 4.120 -0.001 0.000 0.306 294 V C -1.168 175.032 176.094 0.176 0.000 1.084 294 V CA -0.756 61.615 62.300 0.118 0.000 0.905 294 V CB 1.670 33.550 31.823 0.094 0.000 1.010 294 V HN 0.854 nan 8.190 nan 0.000 0.424 295 L N 6.347 127.630 121.223 0.099 0.000 2.264 295 L HA 0.639 4.978 4.340 -0.001 0.000 0.287 295 L C -0.477 176.455 176.870 0.104 0.000 1.039 295 L CA 0.118 55.027 54.840 0.115 0.000 0.829 295 L CB 1.309 43.394 42.059 0.042 0.000 1.211 295 L HN 0.483 nan 8.230 nan 0.000 0.427 296 V N 4.928 124.966 119.914 0.208 0.000 2.333 296 V HA 0.291 4.411 4.120 -0.001 0.000 0.274 296 V C 0.370 176.547 176.094 0.139 0.000 1.028 296 V CA -0.655 61.717 62.300 0.120 0.000 0.851 296 V CB 0.761 32.624 31.823 0.066 0.000 1.000 296 V HN 0.823 nan 8.190 nan 0.000 0.456 297 C N 7.212 126.557 119.300 0.076 0.000 2.604 297 C HA 0.246 4.705 4.460 -0.001 0.000 0.396 297 C C -0.274 174.768 174.990 0.087 0.000 1.282 297 C CA -0.579 58.487 59.018 0.079 0.000 2.292 297 C CB 1.076 28.845 27.740 0.048 0.000 2.633 297 C HN 0.701 nan 8.230 nan 0.000 0.620 298 P HA -0.162 nan 4.420 nan 0.000 0.212 298 P C 1.092 178.402 177.300 0.018 0.000 1.178 298 P CA 2.036 65.185 63.100 0.082 0.000 0.915 298 P CB -0.160 31.581 31.700 0.068 0.000 0.788 299 D N -1.484 118.912 120.400 -0.008 0.000 2.664 299 D HA -0.253 4.386 4.640 -0.001 0.000 0.195 299 D C 1.560 177.864 176.300 0.007 0.000 1.063 299 D CA 2.108 56.095 54.000 -0.022 0.000 0.935 299 D CB -1.378 39.420 40.800 -0.003 0.000 0.877 299 D HN 0.397 nan 8.370 nan 0.000 0.464 300 G N -0.124 108.705 108.800 0.050 0.000 2.320 300 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.242 300 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.242 300 G C 1.142 176.120 174.900 0.130 0.000 1.033 300 G CA 0.593 45.746 45.100 0.087 0.000 0.620 300 G HN 0.518 nan 8.290 nan 0.000 0.517 301 K N 0.400 120.858 120.400 0.097 0.000 1.984 301 K HA 0.085 4.404 4.320 -0.001 0.000 0.209 301 K C 1.008 177.750 176.600 0.236 0.000 1.046 301 K CA 1.405 57.764 56.287 0.120 0.000 0.934 301 K CB -0.339 32.191 32.500 0.049 0.000 0.717 301 K HN 0.435 nan 8.250 nan 0.000 0.438 302 T N 1.819 116.451 114.554 0.131 0.000 2.869 302 T HA 0.371 4.720 4.350 -0.001 0.000 0.295 302 T C -0.319 174.385 174.700 0.007 0.000 0.987 302 T CA -0.487 61.665 62.100 0.086 0.000 1.109 302 T CB 1.647 70.541 68.868 0.042 0.000 0.932 302 T HN -0.167 nan 8.240 nan 0.000 0.518 303 V N 2.109 121.978 119.914 -0.075 0.000 3.048 303 V HA 0.628 4.747 4.120 -0.001 0.000 0.303 303 V C -1.013 175.009 176.094 -0.120 0.000 1.214 303 V CA -0.971 61.202 62.300 -0.213 0.000 0.984 303 V CB 2.472 33.875 31.823 -0.699 0.000 1.054 303 V HN 0.980 nan 8.190 nan 0.000 0.430 304 E N 3.123 123.269 120.200 -0.089 0.000 2.293 304 E HA 0.850 5.200 4.350 -0.001 0.000 0.270 304 E C -1.065 175.508 176.600 -0.046 0.000 0.879 304 E CA -0.475 55.889 56.400 -0.060 0.000 0.756 304 E CB 2.197 31.869 29.700 -0.047 0.000 1.208 304 E HN 1.028 nan 8.360 nan 0.000 0.428 305 A N 4.036 126.830 122.820 -0.044 0.000 2.353 305 A HA 0.647 4.966 4.320 -0.001 0.000 0.299 305 A C -1.240 176.336 177.584 -0.012 0.000 1.089 305 A CA -0.701 51.328 52.037 -0.012 0.000 0.736 305 A CB 0.753 19.753 19.000 -0.000 0.000 1.195 305 A HN 0.718 nan 8.150 nan 0.000 0.447 306 E N 1.797 122.006 120.200 0.014 0.000 2.275 306 E HA 0.656 5.006 4.350 -0.001 0.000 0.270 306 E C -0.349 176.299 176.600 0.080 0.000 0.882 306 E CA -0.981 55.428 56.400 0.015 0.000 0.758 306 E CB 1.955 31.627 29.700 -0.046 0.000 1.195 306 E HN 0.775 nan 8.360 nan 0.000 0.419 307 A N 2.802 125.713 122.820 0.152 0.000 2.496 307 A HA 0.404 4.724 4.320 -0.001 0.000 0.278 307 A C 0.482 178.179 177.584 0.188 0.000 1.137 307 A CA 0.186 52.361 52.037 0.229 0.000 0.805 307 A CB -0.388 18.836 19.000 0.372 0.000 1.077 307 A HN 0.688 nan 8.150 nan 0.000 0.513 308 A N 4.239 127.134 122.820 0.125 0.000 2.922 308 A HA 0.509 4.829 4.320 -0.001 0.000 0.298 308 A C 0.871 178.516 177.584 0.102 0.000 1.588 308 A CA 0.087 52.154 52.037 0.050 0.000 1.288 308 A CB -0.547 18.463 19.000 0.017 0.000 1.130 308 A HN 1.087 nan 8.150 nan 0.000 0.557 309 H N 0.662 119.714 119.070 -0.030 0.000 2.312 309 H HA 0.465 5.021 4.556 -0.001 0.000 0.215 309 H C 0.504 175.801 175.328 -0.052 0.000 0.870 309 H CA 0.625 56.651 56.048 -0.037 0.000 0.982 309 H CB 0.608 30.350 29.762 -0.033 0.000 1.330 309 H HN 1.189 nan 8.280 nan 0.000 0.399 310 G N 0.187 108.567 108.800 -0.701 0.000 2.361 310 G HA2 0.047 4.007 3.960 -0.001 0.000 0.305 310 G HA3 0.047 4.007 3.960 -0.001 0.000 0.305 310 G C 0.444 175.103 174.900 -0.402 0.000 1.367 310 G CA 0.020 44.879 45.100 -0.401 0.000 0.951 310 G HN 0.300 nan 8.290 nan 0.000 0.615 311 T N -1.348 113.066 114.554 -0.233 0.000 3.035 311 T HA 0.218 4.568 4.350 -0.001 0.000 0.268 311 T C 1.335 175.965 174.700 -0.116 0.000 1.109 311 T CA 1.036 63.025 62.100 -0.185 0.000 1.119 311 T CB -0.224 68.552 68.868 -0.153 0.000 0.900 311 T HN 2.088 nan 8.240 nan 0.000 0.503 312 V N 1.955 121.815 119.914 -0.090 0.000 6.016 312 V HA -0.257 3.863 4.120 -0.001 0.000 0.265 312 V C 1.551 177.687 176.094 0.069 0.000 0.621 312 V CA 0.813 63.081 62.300 -0.054 0.000 0.592 312 V CB -3.274 28.455 31.823 -0.158 0.000 0.298 312 V HN 0.655 nan 8.190 nan 0.000 0.615 313 T N -0.083 114.527 114.554 0.093 0.000 2.746 313 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 313 T C 1.848 176.692 174.700 0.240 0.000 1.039 313 T CA 1.800 64.006 62.100 0.176 0.000 1.142 313 T CB -0.107 68.841 68.868 0.134 0.000 0.866 313 T HN 0.749 nan 8.240 nan 0.000 0.444 314 R N 0.135 120.762 120.500 0.212 0.000 2.096 314 R HA -0.214 4.125 4.340 -0.001 0.000 0.240 314 R C 2.309 178.761 176.300 0.254 0.000 1.139 314 R CA 1.855 58.082 56.100 0.212 0.000 0.952 314 R CB -0.310 30.118 30.300 0.215 0.000 0.854 314 R HN 0.473 nan 8.270 nan 0.000 0.436 315 H N -1.420 117.729 119.070 0.132 0.000 2.321 315 H HA -0.147 4.409 4.556 -0.001 0.000 0.300 315 H C 1.581 177.047 175.328 0.230 0.000 1.087 315 H CA 1.851 57.993 56.048 0.157 0.000 1.319 315 H CB -0.611 29.232 29.762 0.135 0.000 1.379 315 H HN 0.302 nan 8.280 nan 0.000 0.501 316 Y N 1.484 121.925 120.300 0.235 0.000 2.181 316 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 316 Y C 2.619 178.645 175.900 0.209 0.000 1.146 316 Y CA 1.492 59.711 58.100 0.198 0.000 1.164 316 Y CB -0.116 38.419 38.460 0.124 0.000 0.982 316 Y HN -0.064 nan 8.280 nan 0.000 0.515 317 R N 1.089 121.680 120.500 0.152 0.000 2.103 317 R HA -0.217 4.123 4.340 -0.001 0.000 0.242 317 R C 2.030 178.322 176.300 -0.013 0.000 1.142 317 R CA 2.517 58.633 56.100 0.025 0.000 0.960 317 R CB -0.673 29.674 30.300 0.079 0.000 0.858 317 R HN 0.629 nan 8.270 nan 0.000 0.439 318 M N -2.525 117.101 119.600 0.045 0.000 2.428 318 M HA 0.181 4.661 4.480 -0.001 0.000 0.239 318 M C 1.291 177.624 176.300 0.056 0.000 1.121 318 M CA 0.685 56.000 55.300 0.025 0.000 1.019 318 M CB 0.087 32.696 32.600 0.015 0.000 1.485 318 M HN 0.042 nan 8.290 nan 0.000 0.484 319 Y N 2.629 122.913 120.300 -0.027 0.000 2.314 319 Y HA -0.050 4.499 4.550 -0.001 0.000 0.294 319 Y C 2.602 178.462 175.900 -0.067 0.000 1.119 319 Y CA 1.830 59.937 58.100 0.012 0.000 1.179 319 Y CB 0.034 38.555 38.460 0.102 0.000 1.025 319 Y HN 0.512 nan 8.280 nan 0.000 0.541 320 Q N 0.402 120.158 119.800 -0.073 0.000 2.500 320 Q HA -0.008 4.331 4.340 -0.001 0.000 0.213 320 Q C -0.098 175.819 176.000 -0.139 0.000 0.974 320 Q CA 0.599 56.304 55.803 -0.163 0.000 0.918 320 Q CB -0.092 28.451 28.738 -0.325 0.000 0.980 320 Q HN 0.120 nan 8.270 nan 0.000 0.505 321 K N 0.392 120.719 120.400 -0.123 0.000 2.139 321 K HA 0.284 4.603 4.320 -0.001 0.000 0.243 321 K C 1.047 177.573 176.600 -0.123 0.000 0.983 321 K CA -0.152 56.076 56.287 -0.098 0.000 0.890 321 K CB 0.963 33.425 32.500 -0.063 0.000 1.090 321 K HN 0.076 nan 8.250 nan 0.000 0.445 322 G N 0.790 109.532 108.800 -0.097 0.000 2.516 322 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.221 322 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.221 322 G C 0.447 175.294 174.900 -0.088 0.000 1.107 322 G CA 0.702 45.743 45.100 -0.099 0.000 0.747 322 G HN 0.504 nan 8.290 nan 0.000 0.567 323 Q N 0.524 120.284 119.800 -0.065 0.000 2.432 323 Q HA 0.303 4.643 4.340 -0.001 0.000 0.264 323 Q C -0.133 175.855 176.000 -0.019 0.000 1.035 323 Q CA 0.194 55.978 55.803 -0.032 0.000 0.908 323 Q CB 0.593 29.322 28.738 -0.015 0.000 1.280 323 Q HN 0.631 nan 8.270 nan 0.000 0.455 324 E N -0.380 119.837 120.200 0.027 0.000 2.212 324 E HA 0.477 4.826 4.350 -0.001 0.000 0.270 324 E C -0.818 175.865 176.600 0.139 0.000 0.956 324 E CA -0.872 55.583 56.400 0.092 0.000 0.825 324 E CB 1.518 31.274 29.700 0.092 0.000 1.167 324 E HN 0.534 nan 8.360 nan 0.000 0.400 325 T N -0.861 113.833 114.554 0.233 0.000 2.908 325 T HA 0.654 5.004 4.350 -0.001 0.000 0.290 325 T C -0.488 174.363 174.700 0.251 0.000 1.034 325 T CA -0.788 61.432 62.100 0.200 0.000 1.010 325 T CB 1.372 70.400 68.868 0.266 0.000 1.068 325 T HN 0.727 nan 8.240 nan 0.000 0.481 326 S N 1.433 117.248 115.700 0.192 0.000 2.605 326 S HA 0.680 5.149 4.470 -0.001 0.000 0.308 326 S C -0.843 173.882 174.600 0.208 0.000 1.113 326 S CA -0.562 57.767 58.200 0.215 0.000 1.049 326 S CB 1.124 64.456 63.200 0.219 0.000 1.001 326 S HN 0.940 nan 8.310 nan 0.000 0.480 327 T N 3.410 118.079 114.554 0.191 0.000 2.886 327 T HA 0.405 4.754 4.350 -0.001 0.000 0.292 327 T C -0.640 174.078 174.700 0.030 0.000 1.012 327 T CA -0.819 61.377 62.100 0.160 0.000 0.982 327 T CB 1.257 70.245 68.868 0.199 0.000 1.018 327 T HN 0.746 nan 8.240 nan 0.000 0.451 328 N N 3.963 122.635 118.700 -0.047 0.000 2.405 328 N HA 0.106 4.846 4.740 -0.001 0.000 0.260 328 N C -1.523 173.977 175.510 -0.016 0.000 1.152 328 N CA -1.478 51.511 53.050 -0.101 0.000 0.948 328 N CB 1.117 39.511 38.487 -0.155 0.000 1.111 328 N HN 0.373 nan 8.380 nan 0.000 0.485 329 P HA 0.042 nan 4.420 nan 0.000 0.239 329 P C 1.416 178.820 177.300 0.173 0.000 1.188 329 P CA 0.133 63.331 63.100 0.163 0.000 0.794 329 P CB 0.557 32.394 31.700 0.229 0.000 0.937 330 I N 1.909 122.571 120.570 0.153 0.000 2.113 330 I HA -0.316 3.854 4.170 -0.001 0.000 0.242 330 I C 2.694 178.917 176.117 0.177 0.000 1.064 330 I CA 2.087 63.498 61.300 0.185 0.000 1.320 330 I CB -1.452 36.596 38.000 0.080 0.000 1.028 330 I HN -0.058 nan 8.210 nan 0.000 0.406 331 A N -0.249 122.582 122.820 0.018 0.000 1.884 331 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 331 A C 2.458 180.191 177.584 0.249 0.000 1.197 331 A CA 2.831 54.891 52.037 0.039 0.000 0.637 331 A CB -1.208 17.692 19.000 -0.166 0.000 0.827 331 A HN 0.500 nan 8.150 nan 0.000 0.450 332 S N -0.468 115.425 115.700 0.321 0.000 2.423 332 S HA -0.065 4.405 4.470 -0.001 0.000 0.231 332 S C 1.640 176.502 174.600 0.438 0.000 1.014 332 S CA 1.261 59.740 58.200 0.465 0.000 0.965 332 S CB -0.371 63.181 63.200 0.587 0.000 0.785 332 S HN 0.410 nan 8.310 nan 0.000 0.495 333 I N 0.986 121.773 120.570 0.361 0.000 2.252 333 I HA -0.017 4.152 4.170 -0.001 0.000 0.245 333 I C 1.782 178.080 176.117 0.302 0.000 1.102 333 I CA 0.746 62.223 61.300 0.296 0.000 1.385 333 I CB -0.970 37.174 38.000 0.240 0.000 1.064 333 I HN 0.158 nan 8.210 nan 0.000 0.414 334 F N 0.728 120.759 119.950 0.135 0.000 2.293 334 F HA -0.081 4.446 4.527 -0.001 0.000 0.300 334 F C 2.440 178.312 175.800 0.119 0.000 1.086 334 F CA 0.974 59.034 58.000 0.100 0.000 1.375 334 F CB -0.859 38.181 39.000 0.068 0.000 1.045 334 F HN 0.018 nan 8.300 nan 0.000 0.516 335 A N -0.701 122.309 122.820 0.315 0.000 1.908 335 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 335 A C 2.037 179.680 177.584 0.099 0.000 1.181 335 A CA 1.647 53.797 52.037 0.188 0.000 0.627 335 A CB -1.356 17.770 19.000 0.211 0.000 0.818 335 A HN 0.520 nan 8.150 nan 0.000 0.445 336 W N 0.492 121.847 121.300 0.093 0.000 2.353 336 W HA -0.158 4.501 4.660 -0.001 0.000 0.319 336 W C 2.976 179.495 176.519 0.001 0.000 1.207 336 W CA 2.397 59.762 57.345 0.033 0.000 1.291 336 W CB -0.843 28.585 29.460 -0.054 0.000 1.159 336 W HN 0.464 nan 8.180 nan 0.000 0.478 337 T N -1.333 113.318 114.554 0.161 0.000 2.929 337 T HA -0.146 4.204 4.350 -0.001 0.000 0.271 337 T C 1.830 176.518 174.700 -0.019 0.000 1.085 337 T CA 0.927 63.002 62.100 -0.042 0.000 1.125 337 T CB -0.194 68.474 68.868 -0.333 0.000 0.874 337 T HN -0.078 nan 8.240 nan 0.000 0.494 338 R N 1.267 121.788 120.500 0.036 0.000 2.057 338 R HA 0.183 4.522 4.340 -0.001 0.000 0.229 338 R C 2.986 179.330 176.300 0.072 0.000 1.136 338 R CA 1.560 57.688 56.100 0.048 0.000 0.952 338 R CB -1.546 28.795 30.300 0.069 0.000 0.848 338 R HN 0.564 nan 8.270 nan 0.000 0.430 339 G N 1.174 110.020 108.800 0.077 0.000 2.421 339 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 339 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 339 G C 1.659 176.653 174.900 0.158 0.000 1.171 339 G CA 0.466 45.621 45.100 0.091 0.000 0.775 339 G HN 0.181 nan 8.290 nan 0.000 0.543 340 L N 0.681 122.012 121.223 0.180 0.000 2.046 340 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 340 L C 3.420 180.377 176.870 0.146 0.000 1.077 340 L CA 0.981 55.938 54.840 0.195 0.000 0.747 340 L CB -0.438 41.772 42.059 0.251 0.000 0.896 340 L HN 0.306 nan 8.230 nan 0.000 0.432 341 A N -0.779 122.105 122.820 0.108 0.000 2.024 341 A HA -0.305 4.015 4.320 -0.001 0.000 0.220 341 A C 2.052 179.693 177.584 0.095 0.000 1.164 341 A CA 1.998 54.078 52.037 0.072 0.000 0.643 341 A CB -0.802 18.212 19.000 0.024 0.000 0.806 341 A HN 0.503 nan 8.150 nan 0.000 0.451 342 H N -1.074 118.012 119.070 0.026 0.000 2.436 342 H HA 0.058 4.614 4.556 -0.000 0.000 0.294 342 H C 2.269 177.616 175.328 0.033 0.000 1.048 342 H CA 1.151 57.212 56.048 0.021 0.000 1.353 342 H CB 0.091 29.864 29.762 0.019 0.000 1.414 342 H HN 0.205 nan 8.280 nan 0.000 0.536 343 R N 0.306 120.859 120.500 0.088 0.000 2.073 343 R HA 0.003 4.343 4.340 -0.001 0.000 0.234 343 R C 2.401 178.702 176.300 0.001 0.000 1.134 343 R CA 1.202 57.329 56.100 0.045 0.000 0.952 343 R CB -1.126 29.230 30.300 0.094 0.000 0.850 343 R HN 0.443 nan 8.270 nan 0.000 0.433 344 A N 1.523 124.358 122.820 0.026 0.000 1.902 344 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 344 A C 2.192 179.764 177.584 -0.020 0.000 1.181 344 A CA 1.573 53.622 52.037 0.020 0.000 0.623 344 A CB -0.420 18.611 19.000 0.052 0.000 0.818 344 A HN 0.202 nan 8.150 nan 0.000 0.443 345 K N -0.051 120.316 120.400 -0.054 0.000 2.009 345 K HA -0.133 4.187 4.320 -0.001 0.000 0.210 345 K C 1.979 178.503 176.600 -0.127 0.000 1.049 345 K CA 1.769 58.000 56.287 -0.094 0.000 0.929 345 K CB -0.473 31.949 32.500 -0.130 0.000 0.714 345 K HN 0.485 nan 8.250 nan 0.000 0.440 346 L N 0.905 122.011 121.223 -0.196 0.000 2.046 346 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 346 L C 1.710 178.533 176.870 -0.079 0.000 1.077 346 L CA 1.428 56.170 54.840 -0.164 0.000 0.747 346 L CB -0.245 41.702 42.059 -0.188 0.000 0.896 346 L HN 0.186 nan 8.230 nan 0.000 0.432 347 D N -0.933 119.437 120.400 -0.050 0.000 2.339 347 D HA -0.047 4.592 4.640 -0.001 0.000 0.217 347 D C 0.357 176.647 176.300 -0.017 0.000 1.050 347 D CA 0.148 54.134 54.000 -0.023 0.000 0.856 347 D CB -0.014 40.784 40.800 -0.004 0.000 0.922 347 D HN 0.201 nan 8.370 nan 0.000 0.518 348 N N 1.631 120.318 118.700 -0.021 0.000 2.738 348 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 348 N C -0.545 174.966 175.510 0.002 0.000 1.047 348 N CA 0.169 53.213 53.050 -0.011 0.000 0.707 348 N CB -1.174 37.306 38.487 -0.012 0.000 0.937 348 N HN 0.120 nan 8.380 nan 0.000 0.545 349 N N 1.483 120.189 118.700 0.010 0.000 3.105 349 N HA 0.119 4.858 4.740 -0.001 0.000 0.256 349 N C 1.082 176.618 175.510 0.043 0.000 1.174 349 N CA -0.352 52.712 53.050 0.024 0.000 1.030 349 N CB 0.520 39.025 38.487 0.029 0.000 1.305 349 N HN 0.136 nan 8.380 nan 0.000 0.509 350 K N 1.779 122.202 120.400 0.038 0.000 2.044 350 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 350 K C 1.076 177.733 176.600 0.095 0.000 1.049 350 K CA 1.540 57.862 56.287 0.059 0.000 0.927 350 K CB 0.049 32.570 32.500 0.035 0.000 0.713 350 K HN 0.492 nan 8.250 nan 0.000 0.443 351 E N 1.098 121.335 120.200 0.062 0.000 2.058 351 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 351 E C 1.968 178.660 176.600 0.154 0.000 0.997 351 E CA 0.901 57.343 56.400 0.069 0.000 0.801 351 E CB -0.340 29.369 29.700 0.016 0.000 0.746 351 E HN 0.094 nan 8.360 nan 0.000 0.450 352 L N 0.767 122.067 121.223 0.128 0.000 1.976 352 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 352 L C 2.158 179.167 176.870 0.231 0.000 1.071 352 L CA 2.192 57.138 54.840 0.177 0.000 0.746 352 L CB -1.092 41.040 42.059 0.121 0.000 0.890 352 L HN 0.129 nan 8.230 nan 0.000 0.432 353 A N -0.591 122.324 122.820 0.158 0.000 1.896 353 A HA -0.372 3.947 4.320 -0.001 0.000 0.220 353 A C 2.361 180.018 177.584 0.122 0.000 1.206 353 A CA 2.493 54.599 52.037 0.115 0.000 0.647 353 A CB -1.564 17.488 19.000 0.085 0.000 0.828 353 A HN 0.615 nan 8.150 nan 0.000 0.455 354 F N -0.515 119.459 119.950 0.040 0.000 2.091 354 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 354 F C 1.976 177.792 175.800 0.027 0.000 1.103 354 F CA 2.327 60.343 58.000 0.026 0.000 1.228 354 F CB -0.456 38.566 39.000 0.036 0.000 0.984 354 F HN 0.323 nan 8.300 nan 0.000 0.477 355 F N 1.015 121.063 119.950 0.164 0.000 2.126 355 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 355 F C 2.191 177.911 175.800 -0.134 0.000 1.096 355 F CA 1.463 59.474 58.000 0.019 0.000 1.255 355 F CB -1.077 37.959 39.000 0.058 0.000 0.997 355 F HN 0.026 nan 8.300 nan 0.000 0.479 356 A N 0.907 123.567 122.820 -0.267 0.000 1.851 356 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 356 A C 2.050 179.359 177.584 -0.458 0.000 1.195 356 A CA 2.079 53.883 52.037 -0.389 0.000 0.622 356 A CB -1.207 17.722 19.000 -0.118 0.000 0.831 356 A HN 0.520 nan 8.150 nan 0.000 0.444 357 N N 0.515 118.999 118.700 -0.361 0.000 2.036 357 N HA -0.170 4.570 4.740 -0.001 0.000 0.195 357 N C 1.840 177.077 175.510 -0.455 0.000 1.037 357 N CA 1.984 54.810 53.050 -0.373 0.000 0.855 357 N CB -0.672 37.606 38.487 -0.349 0.000 1.033 357 N HN 0.496 nan 8.380 nan 0.000 0.423 358 A N 0.548 123.016 122.820 -0.587 0.000 1.908 358 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 358 A C 2.164 179.475 177.584 -0.454 0.000 1.181 358 A CA 1.155 52.877 52.037 -0.525 0.000 0.627 358 A CB -0.814 17.871 19.000 -0.526 0.000 0.818 358 A HN 0.255 nan 8.150 nan 0.000 0.445 359 L N 0.273 121.119 121.223 -0.628 0.000 2.012 359 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 359 L C 2.229 178.848 176.870 -0.420 0.000 1.073 359 L CA 2.440 56.938 54.840 -0.571 0.000 0.748 359 L CB -0.978 40.623 42.059 -0.763 0.000 0.891 359 L HN 0.553 nan 8.230 nan 0.000 0.431 360 E N -0.709 119.175 120.200 -0.526 0.000 2.049 360 E HA -0.243 4.107 4.350 -0.001 0.000 0.198 360 E C 1.971 178.495 176.600 -0.128 0.000 1.007 360 E CA 1.426 57.494 56.400 -0.553 0.000 0.809 360 E CB -0.183 29.098 29.700 -0.698 0.000 0.749 360 E HN 0.522 nan 8.360 nan 0.000 0.450 361 E N 0.540 120.645 120.200 -0.157 0.000 2.065 361 E HA -0.199 4.151 4.350 -0.001 0.000 0.201 361 E C 2.386 178.969 176.600 -0.029 0.000 1.016 361 E CA 1.088 57.445 56.400 -0.071 0.000 0.818 361 E CB -0.593 29.031 29.700 -0.128 0.000 0.749 361 E HN 0.151 nan 8.360 nan 0.000 0.453 362 V N 1.782 121.646 119.914 -0.082 0.000 2.343 362 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 362 V C 2.455 178.550 176.094 0.002 0.000 1.051 362 V CA 1.907 64.174 62.300 -0.054 0.000 1.036 362 V CB -0.704 31.055 31.823 -0.107 0.000 0.654 362 V HN 0.176 nan 8.190 nan 0.000 0.451 363 S N 0.450 116.168 115.700 0.031 0.000 2.377 363 S HA -0.239 4.231 4.470 -0.001 0.000 0.224 363 S C 1.892 176.609 174.600 0.195 0.000 1.042 363 S CA 2.170 60.457 58.200 0.144 0.000 1.086 363 S CB -0.511 62.873 63.200 0.306 0.000 0.995 363 S HN 0.524 nan 8.310 nan 0.000 0.428 364 I N 1.593 122.284 120.570 0.202 0.000 2.208 364 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 364 I C 2.579 178.777 176.117 0.135 0.000 1.097 364 I CA 1.509 62.907 61.300 0.162 0.000 1.363 364 I CB -0.502 37.589 38.000 0.151 0.000 1.051 364 I HN 0.344 nan 8.210 nan 0.000 0.413 365 E N 0.148 120.413 120.200 0.108 0.000 2.150 365 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 365 E C 2.107 178.785 176.600 0.130 0.000 0.985 365 E CA 1.646 58.104 56.400 0.096 0.000 0.814 365 E CB -0.084 29.653 29.700 0.061 0.000 0.752 365 E HN 0.463 nan 8.360 nan 0.000 0.466 366 T N 1.332 115.967 114.554 0.137 0.000 2.788 366 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 366 T C 1.784 176.677 174.700 0.322 0.000 1.044 366 T CA 0.677 62.891 62.100 0.191 0.000 1.139 366 T CB -0.004 68.900 68.868 0.060 0.000 0.867 366 T HN 0.062 nan 8.240 nan 0.000 0.454 367 I N 1.666 122.413 120.570 0.294 0.000 2.163 367 I HA -0.078 4.092 4.170 -0.001 0.000 0.240 367 I C 2.412 178.628 176.117 0.164 0.000 1.081 367 I CA 1.444 62.898 61.300 0.257 0.000 1.353 367 I CB -1.179 36.937 38.000 0.194 0.000 1.054 367 I HN 0.373 nan 8.210 nan 0.000 0.407 368 E N 0.784 121.064 120.200 0.133 0.000 2.265 368 E HA -0.128 4.222 4.350 -0.001 0.000 0.196 368 E C 2.089 178.741 176.600 0.086 0.000 0.996 368 E CA 1.018 57.473 56.400 0.092 0.000 0.832 368 E CB -0.076 29.674 29.700 0.082 0.000 0.756 368 E HN 0.461 nan 8.360 nan 0.000 0.491 369 A N 0.256 123.154 122.820 0.131 0.000 2.167 369 A HA 0.165 4.484 4.320 -0.001 0.000 0.214 369 A C 1.773 179.362 177.584 0.008 0.000 1.151 369 A CA 0.992 53.107 52.037 0.130 0.000 0.735 369 A CB -0.129 19.025 19.000 0.257 0.000 0.802 369 A HN 0.344 nan 8.150 nan 0.000 0.467 370 G N -2.588 106.206 108.800 -0.009 0.000 2.154 370 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.186 370 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.186 370 G C -0.149 174.570 174.900 -0.301 0.000 1.000 370 G CA -0.149 44.845 45.100 -0.177 0.000 0.664 370 G HN 0.321 nan 8.290 nan 0.000 0.513 371 F N 1.292 121.337 119.950 0.158 0.000 2.427 371 F HA 0.837 5.364 4.527 -0.001 0.000 0.346 371 F C 0.764 176.767 175.800 0.337 0.000 1.120 371 F CA -0.397 57.741 58.000 0.230 0.000 1.033 371 F CB 1.480 40.617 39.000 0.229 0.000 1.126 371 F HN 0.306 nan 8.300 nan 0.000 0.462 372 M N 0.212 120.040 119.600 0.381 0.000 3.419 372 M HA 0.627 5.106 4.480 -0.001 0.000 0.287 372 M C -1.237 175.037 176.300 -0.044 0.000 1.333 372 M CA -0.954 54.356 55.300 0.018 0.000 0.843 372 M CB 2.035 34.631 32.600 -0.007 0.000 1.686 372 M HN 0.359 nan 8.290 nan 0.000 0.491 373 T N -2.139 112.265 114.554 -0.251 0.000 2.923 373 T HA 0.408 4.757 4.350 -0.001 0.000 0.281 373 T C 0.624 175.200 174.700 -0.207 0.000 0.995 373 T CA -0.784 61.235 62.100 -0.134 0.000 0.985 373 T CB 2.090 70.817 68.868 -0.236 0.000 1.114 373 T HN 0.850 nan 8.240 nan 0.000 0.548 374 K N 0.515 120.591 120.400 -0.541 0.000 2.057 374 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 374 K C 1.859 178.249 176.600 -0.350 0.000 1.049 374 K CA 1.991 57.768 56.287 -0.851 0.000 0.931 374 K CB -0.359 31.434 32.500 -1.177 0.000 0.714 374 K HN 0.804 nan 8.250 nan 0.000 0.440 375 D N 0.515 120.781 120.400 -0.224 0.000 2.178 375 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 375 D C 1.879 178.111 176.300 -0.112 0.000 0.980 375 D CA 0.924 54.846 54.000 -0.130 0.000 0.842 375 D CB -0.205 40.543 40.800 -0.088 0.000 0.948 375 D HN 0.157 nan 8.370 nan 0.000 0.472 376 L N 0.803 121.951 121.223 -0.124 0.000 2.209 376 L HA 0.191 4.531 4.340 -0.001 0.000 0.207 376 L C 2.737 179.571 176.870 -0.060 0.000 1.094 376 L CA 1.179 55.966 54.840 -0.090 0.000 0.790 376 L CB -0.806 41.191 42.059 -0.103 0.000 0.932 376 L HN 0.111 nan 8.230 nan 0.000 0.447 377 A N -0.445 122.338 122.820 -0.061 0.000 1.902 377 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 377 A C 2.465 180.029 177.584 -0.033 0.000 1.181 377 A CA 1.536 53.560 52.037 -0.021 0.000 0.623 377 A CB -0.935 18.081 19.000 0.026 0.000 0.818 377 A HN 0.350 nan 8.150 nan 0.000 0.443 378 A N -1.089 121.692 122.820 -0.066 0.000 2.093 378 A HA -0.229 4.090 4.320 -0.001 0.000 0.222 378 A C 2.152 179.714 177.584 -0.037 0.000 1.162 378 A CA 1.819 53.823 52.037 -0.055 0.000 0.655 378 A CB -1.242 17.713 19.000 -0.075 0.000 0.805 378 A HN 0.624 nan 8.150 nan 0.000 0.461 379 C N -0.606 118.672 119.300 -0.036 0.000 2.464 379 C HA 0.203 4.663 4.460 -0.001 0.000 0.278 379 C C 0.802 175.782 174.990 -0.017 0.000 1.375 379 C CA -0.351 58.652 59.018 -0.026 0.000 1.761 379 C CB -0.837 26.887 27.740 -0.026 0.000 1.944 379 C HN 0.440 nan 8.230 nan 0.000 0.509 380 I N 1.743 122.304 120.570 -0.015 0.000 2.328 380 I HA 0.218 4.387 4.170 -0.001 0.000 0.287 380 I C 0.302 176.416 176.117 -0.004 0.000 1.012 380 I CA 0.126 61.421 61.300 -0.008 0.000 1.195 380 I CB 0.050 38.047 38.000 -0.004 0.000 1.350 380 I HN 0.406 nan 8.210 nan 0.000 0.464 381 K N 3.215 123.612 120.400 -0.004 0.000 3.395 381 K HA -0.101 4.218 4.320 -0.001 0.000 0.293 381 K C 0.667 177.266 176.600 -0.002 0.000 1.344 381 K CA 0.427 56.714 56.287 -0.000 0.000 0.864 381 K CB -1.776 30.728 32.500 0.007 0.000 1.483 381 K HN 1.109 nan 8.250 nan 0.000 0.497 382 G N 0.748 109.543 108.800 -0.008 0.000 3.085 382 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.455 382 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.455 382 G C 0.490 175.383 174.900 -0.011 0.000 1.592 382 G CA -0.125 44.968 45.100 -0.011 0.000 1.083 382 G HN 0.080 nan 8.290 nan 0.000 0.574 383 L N 2.136 123.350 121.223 -0.015 0.000 2.056 383 L HA 0.026 4.366 4.340 -0.001 0.000 0.207 383 L C 0.641 177.508 176.870 -0.004 0.000 1.078 383 L CA 2.833 57.664 54.840 -0.016 0.000 0.749 383 L CB -2.093 39.955 42.059 -0.020 0.000 0.901 383 L HN 0.537 nan 8.230 nan 0.000 0.433 384 P HA -0.085 nan 4.420 nan 0.000 0.219 384 P C 1.017 178.323 177.300 0.011 0.000 1.150 384 P CA 1.218 64.321 63.100 0.005 0.000 0.814 384 P CB -0.163 31.538 31.700 0.002 0.000 0.787 385 N N -0.510 118.196 118.700 0.010 0.000 2.446 385 N HA 0.018 4.757 4.740 -0.001 0.000 0.179 385 N C 0.090 175.616 175.510 0.028 0.000 1.054 385 N CA 0.137 53.196 53.050 0.015 0.000 0.905 385 N CB -0.120 38.373 38.487 0.010 0.000 0.973 385 N HN 0.023 nan 8.380 nan 0.000 0.448 386 V N 2.716 122.650 119.914 0.034 0.000 2.694 386 V HA -0.063 4.056 4.120 -0.001 0.000 0.306 386 V C 0.520 176.671 176.094 0.095 0.000 1.054 386 V CA 0.296 62.636 62.300 0.066 0.000 1.161 386 V CB 0.487 32.343 31.823 0.055 0.000 0.916 386 V HN 0.304 nan 8.190 nan 0.000 0.490 387 Q N 3.430 123.303 119.800 0.122 0.000 2.668 387 Q HA 0.600 4.939 4.340 -0.001 0.000 0.298 387 Q C 0.648 176.720 176.000 0.120 0.000 1.071 387 Q CA -1.122 54.745 55.803 0.107 0.000 0.789 387 Q CB 1.703 30.471 28.738 0.050 0.000 1.497 387 Q HN 0.328 nan 8.270 nan 0.000 0.460 388 R N 0.932 121.440 120.500 0.013 0.000 2.092 388 R HA -0.083 4.256 4.340 -0.001 0.000 0.231 388 R C 1.767 177.928 176.300 -0.232 0.000 1.119 388 R CA 2.291 58.281 56.100 -0.184 0.000 0.970 388 R CB -0.563 29.657 30.300 -0.135 0.000 0.864 388 R HN 0.774 nan 8.270 nan 0.000 0.440 389 S N -0.566 115.081 115.700 -0.088 0.000 2.641 389 S HA -0.036 4.434 4.470 -0.001 0.000 0.239 389 S C 0.550 175.132 174.600 -0.030 0.000 0.972 389 S CA 0.930 59.096 58.200 -0.057 0.000 0.954 389 S CB -0.017 63.170 63.200 -0.023 0.000 0.767 389 S HN 0.293 nan 8.310 nan 0.000 0.539 390 D N -0.002 120.396 120.400 -0.002 0.000 2.423 390 D HA 0.229 4.869 4.640 -0.001 0.000 0.208 390 D C -0.032 176.375 176.300 0.179 0.000 1.068 390 D CA 0.269 54.324 54.000 0.092 0.000 0.860 390 D CB 0.530 41.426 40.800 0.159 0.000 0.992 390 D HN 0.738 nan 8.370 nan 0.000 0.504 391 Y N -1.100 119.228 120.300 0.047 0.000 2.552 391 Y HA 0.538 5.087 4.550 -0.001 0.000 0.337 391 Y C -1.321 174.649 175.900 0.116 0.000 1.094 391 Y CA -1.382 56.759 58.100 0.069 0.000 1.028 391 Y CB 0.571 39.050 38.460 0.032 0.000 1.321 391 Y HN -0.365 nan 8.280 nan 0.000 0.456 392 L N 3.265 124.663 121.223 0.292 0.000 2.399 392 L HA 0.458 4.798 4.340 -0.001 0.000 0.265 392 L C 0.151 177.240 176.870 0.365 0.000 1.089 392 L CA -0.814 54.186 54.840 0.266 0.000 0.802 392 L CB 1.289 43.567 42.059 0.364 0.000 1.180 392 L HN 0.928 nan 8.230 nan 0.000 0.454 393 N N -1.347 117.538 118.700 0.308 0.000 2.458 393 N HA 0.163 4.902 4.740 -0.001 0.000 0.271 393 N C 0.628 176.341 175.510 0.339 0.000 1.210 393 N CA -0.497 52.761 53.050 0.347 0.000 0.978 393 N CB 1.103 39.778 38.487 0.314 0.000 1.206 393 N HN 0.513 nan 8.380 nan 0.000 0.536 394 T N 0.095 114.827 114.554 0.297 0.000 2.684 394 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 394 T C 1.043 175.819 174.700 0.127 0.000 1.032 394 T CA 1.756 63.969 62.100 0.189 0.000 1.155 394 T CB -0.625 68.310 68.868 0.111 0.000 0.857 394 T HN 0.458 nan 8.240 nan 0.000 0.457 395 F N 1.022 121.099 119.950 0.211 0.000 2.149 395 F HA 0.055 4.582 4.527 -0.001 0.000 0.294 395 F C 2.482 178.367 175.800 0.142 0.000 1.095 395 F CA 0.986 59.084 58.000 0.165 0.000 1.276 395 F CB -0.203 38.883 39.000 0.143 0.000 1.023 395 F HN 0.193 nan 8.300 nan 0.000 0.480 396 E N -0.933 119.477 120.200 0.349 0.000 2.358 396 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 396 E C 1.631 178.363 176.600 0.220 0.000 1.010 396 E CA 0.481 57.021 56.400 0.234 0.000 0.856 396 E CB -0.231 29.590 29.700 0.203 0.000 0.795 396 E HN 0.353 nan 8.360 nan 0.000 0.504 397 F N 0.738 120.763 119.950 0.125 0.000 2.367 397 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 397 F C 1.861 177.693 175.800 0.053 0.000 1.094 397 F CA 0.862 58.920 58.000 0.096 0.000 1.409 397 F CB 0.196 39.268 39.000 0.120 0.000 1.064 397 F HN -0.028 nan 8.300 nan 0.000 0.528 398 M N 0.035 119.668 119.600 0.055 0.000 2.254 398 M HA -0.131 4.349 4.480 -0.001 0.000 0.265 398 M C 1.472 177.722 176.300 -0.083 0.000 1.066 398 M CA 1.214 56.489 55.300 -0.043 0.000 1.123 398 M CB -1.094 31.503 32.600 -0.004 0.000 1.388 398 M HN 0.079 nan 8.290 nan 0.000 0.425 399 D N -0.011 120.366 120.400 -0.039 0.000 2.091 399 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 399 D C 1.930 178.157 176.300 -0.123 0.000 0.980 399 D CA 1.061 55.034 54.000 -0.045 0.000 0.831 399 D CB -0.306 40.492 40.800 -0.003 0.000 0.987 399 D HN 0.111 nan 8.370 nan 0.000 0.460 400 K N 0.716 121.000 120.400 -0.194 0.000 2.113 400 K HA -0.081 4.238 4.320 -0.001 0.000 0.208 400 K C 2.090 178.513 176.600 -0.296 0.000 1.047 400 K CA 0.773 56.886 56.287 -0.290 0.000 0.928 400 K CB -0.474 31.796 32.500 -0.383 0.000 0.716 400 K HN 0.114 nan 8.250 nan 0.000 0.446 401 L N -1.053 119.956 121.223 -0.357 0.000 2.046 401 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 401 L C 2.394 179.168 176.870 -0.159 0.000 1.077 401 L CA 1.512 56.179 54.840 -0.289 0.000 0.747 401 L CB -0.833 41.035 42.059 -0.319 0.000 0.896 401 L HN 0.440 nan 8.230 nan 0.000 0.432 402 G N -0.641 108.093 108.800 -0.110 0.000 2.414 402 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.215 402 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.215 402 G C 1.377 176.267 174.900 -0.016 0.000 1.188 402 G CA 0.509 45.594 45.100 -0.025 0.000 0.783 402 G HN 0.365 nan 8.290 nan 0.000 0.537 403 E N 0.502 120.673 120.200 -0.049 0.000 2.086 403 E HA -0.164 4.186 4.350 -0.001 0.000 0.200 403 E C 2.376 178.948 176.600 -0.047 0.000 1.012 403 E CA 1.108 57.481 56.400 -0.045 0.000 0.812 403 E CB -0.161 29.490 29.700 -0.081 0.000 0.743 403 E HN 0.412 nan 8.360 nan 0.000 0.453 404 N N 0.478 119.130 118.700 -0.081 0.000 2.270 404 N HA -0.114 4.626 4.740 -0.001 0.000 0.181 404 N C 1.946 177.419 175.510 -0.061 0.000 1.016 404 N CA 0.389 53.398 53.050 -0.069 0.000 0.870 404 N CB 0.005 38.441 38.487 -0.085 0.000 0.979 404 N HN 0.065 nan 8.380 nan 0.000 0.431 405 L N 2.301 123.477 121.223 -0.079 0.000 2.056 405 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 405 L C 2.317 179.143 176.870 -0.074 0.000 1.078 405 L CA 1.684 56.458 54.840 -0.110 0.000 0.749 405 L CB -0.528 41.437 42.059 -0.157 0.000 0.901 405 L HN -0.028 nan 8.230 nan 0.000 0.433 406 K N -0.438 119.961 120.400 -0.001 0.000 1.987 406 K HA -0.216 4.103 4.320 -0.001 0.000 0.216 406 K C 2.048 178.670 176.600 0.036 0.000 1.051 406 K CA 2.126 58.451 56.287 0.064 0.000 0.942 406 K CB -0.200 32.349 32.500 0.081 0.000 0.722 406 K HN 0.243 nan 8.250 nan 0.000 0.444 407 I N 1.746 122.326 120.570 0.016 0.000 2.087 407 I HA -0.336 3.834 4.170 -0.001 0.000 0.240 407 I C 2.433 178.563 176.117 0.021 0.000 1.054 407 I CA 1.697 63.005 61.300 0.015 0.000 1.311 407 I CB -1.268 36.733 38.000 0.002 0.000 1.024 407 I HN 0.276 nan 8.210 nan 0.000 0.402 408 K N 1.140 121.544 120.400 0.007 0.000 2.074 408 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 408 K C 2.126 178.763 176.600 0.062 0.000 1.048 408 K CA 1.502 57.801 56.287 0.020 0.000 0.926 408 K CB -0.546 31.942 32.500 -0.020 0.000 0.713 408 K HN 0.295 nan 8.250 nan 0.000 0.444 409 L N -0.354 120.901 121.223 0.053 0.000 2.056 409 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 409 L C 2.429 179.346 176.870 0.079 0.000 1.078 409 L CA 1.174 56.070 54.840 0.093 0.000 0.749 409 L CB -0.579 41.518 42.059 0.062 0.000 0.901 409 L HN 0.283 nan 8.230 nan 0.000 0.433 410 A N -0.457 122.399 122.820 0.061 0.000 1.908 410 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 410 A C 2.208 179.815 177.584 0.038 0.000 1.181 410 A CA 1.698 53.762 52.037 0.045 0.000 0.627 410 A CB -0.499 18.525 19.000 0.039 0.000 0.818 410 A HN 0.484 nan 8.150 nan 0.000 0.445 411 Q N -0.927 118.901 119.800 0.047 0.000 2.124 411 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 411 Q C 2.253 178.282 176.000 0.049 0.000 0.977 411 Q CA 1.431 57.262 55.803 0.047 0.000 0.850 411 Q CB -0.325 28.446 28.738 0.054 0.000 0.901 411 Q HN 0.702 nan 8.270 nan 0.000 0.429 412 A N 0.598 123.459 122.820 0.068 0.000 2.123 412 A HA -0.074 4.246 4.320 -0.001 0.000 0.214 412 A C 1.667 179.216 177.584 -0.057 0.000 1.152 412 A CA 0.567 52.625 52.037 0.036 0.000 0.728 412 A CB 0.026 19.094 19.000 0.114 0.000 0.814 412 A HN 0.132 nan 8.150 nan 0.000 0.464 413 K N -0.085 120.297 120.400 -0.031 0.000 1.967 413 K HA 0.039 4.358 4.320 -0.001 0.000 0.212 413 K C 0.978 177.558 176.600 -0.033 0.000 1.044 413 K CA 1.228 57.489 56.287 -0.044 0.000 0.942 413 K CB -0.558 31.931 32.500 -0.019 0.000 0.726 413 K HN 0.631 nan 8.250 nan 0.000 0.440 414 L N 0.000 121.216 121.223 -0.012 0.000 2.949 414 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 414 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 414 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502