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 1lt8_1_A DATA FIRST_RESID 11 DATA SEQUENCE KGILERLNAG EIVIGDGGFV FALEKRGYVK AGPWTPEAAV EHPEAVRQLH DATA SEQUENCE REFLRAGSNV MQTFTFYASE DKXXXXXXXX XXXXXGQEVN EAAADIARQV DATA SEQUENCE ADEGDALVAG GVSQTPSYLS AKSETEVKKV FLQQLEVFMK KNVDFLIAEY DATA SEQUENCE FEHVEEAVWA VETLIASGKP VAATMAIGPE GDLHGVPPGE AAVRLVKAGA DATA SEQUENCE SIIGVNCHFD PTISLKTVKL MKEGLEAAQL KAHLMSQPLA YHTPDANKQG DATA SEQUENCE FIDLPEFPFG LEPRVATRWD IQKYAREAYN LGVRYIGGCC GFEPYHIRAI DATA SEQUENCE AEELAPERGF LPPASEKHGS WGSGLDMHTK PWVRARARKE YWENLRIASG DATA SEQUENCE RPYNPSMSKP D 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.591 176.600 -0.015 0.000 0.988 11 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 11 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 12 G N 0.232 109.021 108.800 -0.018 0.000 2.516 12 G HA2 0.263 4.235 3.960 0.020 0.000 0.276 12 G HA3 0.263 4.235 3.960 0.020 0.000 0.276 12 G C 0.570 175.428 174.900 -0.071 0.000 1.390 12 G CA -0.199 44.889 45.100 -0.019 0.000 1.050 12 G HN 0.523 nan 8.290 nan 0.000 0.519 13 I N -0.929 119.565 120.570 -0.128 0.000 2.400 13 I HA 0.089 4.270 4.170 0.020 0.000 0.248 13 I C 2.416 178.385 176.117 -0.248 0.000 1.109 13 I CA 0.926 62.056 61.300 -0.284 0.000 1.425 13 I CB -0.175 37.409 38.000 -0.693 0.000 1.094 13 I HN 0.365 nan 8.210 nan 0.000 0.425 14 L N -0.159 120.964 121.223 -0.166 0.000 2.240 14 L HA -0.069 4.282 4.340 0.020 0.000 0.211 14 L C 2.265 179.084 176.870 -0.084 0.000 1.106 14 L CA 0.919 55.698 54.840 -0.100 0.000 0.793 14 L CB -0.556 41.503 42.059 -0.001 0.000 0.927 14 L HN 0.260 nan 8.230 nan 0.000 0.446 15 E N 0.038 120.196 120.200 -0.070 0.000 2.046 15 E HA -0.154 4.208 4.350 0.020 0.000 0.190 15 E C 2.275 178.833 176.600 -0.070 0.000 0.982 15 E CA 0.756 57.127 56.400 -0.049 0.000 0.800 15 E CB 0.050 29.731 29.700 -0.032 0.000 0.756 15 E HN 0.322 nan 8.360 nan 0.000 0.449 16 R N 0.626 121.070 120.500 -0.093 0.000 2.082 16 R HA -0.157 4.195 4.340 0.020 0.000 0.234 16 R C 2.488 178.715 176.300 -0.122 0.000 1.136 16 R CA 1.410 57.454 56.100 -0.094 0.000 0.935 16 R CB -0.564 29.670 30.300 -0.110 0.000 0.842 16 R HN 0.140 nan 8.270 nan 0.000 0.430 17 L N 0.507 121.604 121.223 -0.209 0.000 1.990 17 L HA -0.269 4.083 4.340 0.020 0.000 0.213 17 L C 1.936 178.685 176.870 -0.202 0.000 1.072 17 L CA 1.811 56.469 54.840 -0.302 0.000 0.755 17 L CB -0.666 40.983 42.059 -0.683 0.000 0.889 17 L HN 0.340 nan 8.230 nan 0.000 0.432 18 N N -0.243 118.372 118.700 -0.142 0.000 2.223 18 N HA -0.128 4.623 4.740 0.020 0.000 0.185 18 N C 1.439 176.938 175.510 -0.018 0.000 1.016 18 N CA 0.860 53.896 53.050 -0.023 0.000 0.863 18 N CB -0.155 38.342 38.487 0.018 0.000 0.983 18 N HN 0.324 nan 8.380 nan 0.000 0.429 19 A N 0.461 123.261 122.820 -0.033 0.000 2.265 19 A HA 0.320 4.652 4.320 0.020 0.000 0.213 19 A C 1.523 179.103 177.584 -0.007 0.000 1.255 19 A CA 0.565 52.593 52.037 -0.015 0.000 0.862 19 A CB -0.842 18.148 19.000 -0.017 0.000 0.852 19 A HN 0.341 nan 8.150 nan 0.000 0.484 20 G N -0.584 108.209 108.800 -0.011 0.000 2.168 20 G HA2 -0.270 3.702 3.960 0.020 0.000 0.257 20 G HA3 -0.270 3.702 3.960 0.020 0.000 0.257 20 G C -0.074 174.836 174.900 0.016 0.000 0.997 20 G CA 0.567 45.671 45.100 0.007 0.000 0.708 20 G HN 0.696 nan 8.290 nan 0.000 0.520 21 E N -0.709 119.486 120.200 -0.007 0.000 2.318 21 E HA 0.561 4.923 4.350 0.020 0.000 0.265 21 E C 0.373 176.966 176.600 -0.011 0.000 1.069 21 E CA -0.690 55.714 56.400 0.006 0.000 0.893 21 E CB 1.224 30.923 29.700 -0.001 0.000 1.076 21 E HN 0.322 nan 8.360 nan 0.000 0.414 22 I N 2.286 122.860 120.570 0.007 0.000 2.297 22 I HA 0.114 4.295 4.170 0.020 0.000 0.291 22 I C -0.551 175.526 176.117 -0.066 0.000 1.033 22 I CA -0.699 60.594 61.300 -0.011 0.000 1.253 22 I CB 1.078 39.083 38.000 0.008 0.000 1.396 22 I HN 0.144 nan 8.210 nan 0.000 0.476 23 V N 7.392 127.223 119.914 -0.139 0.000 2.432 23 V HA 0.244 4.376 4.120 0.020 0.000 0.271 23 V C 0.392 176.307 176.094 -0.299 0.000 1.046 23 V CA -0.429 61.715 62.300 -0.261 0.000 0.945 23 V CB 1.017 32.564 31.823 -0.460 0.000 0.992 23 V HN 0.395 nan 8.190 nan 0.000 0.471 24 I N 4.811 125.255 120.570 -0.211 0.000 2.315 24 I HA 0.421 4.603 4.170 0.020 0.000 0.291 24 I C 1.021 177.025 176.117 -0.189 0.000 1.006 24 I CA 0.221 61.431 61.300 -0.150 0.000 1.265 24 I CB 0.877 38.841 38.000 -0.061 0.000 1.387 24 I HN 0.669 nan 8.210 nan 0.000 0.475 25 G N 5.405 114.111 108.800 -0.157 0.000 2.588 25 G HA2 0.379 4.351 3.960 0.020 0.000 0.278 25 G HA3 0.379 4.351 3.960 0.020 0.000 0.278 25 G C -0.354 174.470 174.900 -0.126 0.000 1.307 25 G CA -0.308 44.743 45.100 -0.083 0.000 1.016 25 G HN 0.674 nan 8.290 nan 0.000 0.503 26 D N -1.474 118.820 120.400 -0.175 0.000 2.494 26 D HA 0.576 5.228 4.640 0.020 0.000 0.259 26 D C 0.820 176.702 176.300 -0.696 0.000 1.109 26 D CA -0.131 53.602 54.000 -0.446 0.000 1.040 26 D CB 0.688 41.343 40.800 -0.241 0.000 1.175 26 D HN 0.564 nan 8.370 nan 0.000 0.584 27 G N -1.757 106.132 108.800 -1.518 0.000 2.546 27 G HA2 0.469 4.441 3.960 0.020 0.000 0.239 27 G HA3 0.469 4.441 3.960 0.020 0.000 0.239 27 G C 0.099 174.842 174.900 -0.261 0.000 1.476 27 G CA -0.580 44.051 45.100 -0.782 0.000 1.064 27 G HN 0.589 nan 8.290 nan 0.000 0.561 28 G N -0.857 107.944 108.800 0.001 0.000 2.571 28 G HA2 0.437 4.409 3.960 0.020 0.000 0.327 28 G HA3 0.437 4.409 3.960 0.020 0.000 0.327 28 G C 0.243 175.260 174.900 0.196 0.000 1.008 28 G CA -0.363 44.766 45.100 0.049 0.000 1.136 28 G HN 0.255 nan 8.290 nan 0.000 0.444 29 F N 2.387 122.378 119.950 0.069 0.000 2.075 29 F HA -0.146 4.395 4.527 0.022 0.000 0.297 29 F C 2.903 178.802 175.800 0.165 0.000 1.113 29 F CA 2.078 60.128 58.000 0.084 0.000 1.218 29 F CB -0.414 38.592 39.000 0.010 0.000 0.984 29 F HN 0.387 nan 8.300 nan 0.000 0.472 30 V N -2.440 117.765 119.914 0.486 0.000 2.332 30 V HA -0.309 3.823 4.120 0.020 0.000 0.248 30 V C 2.212 178.581 176.094 0.459 0.000 1.055 30 V CA 1.759 64.376 62.300 0.528 0.000 1.038 30 V CB -1.483 30.584 31.823 0.407 0.000 0.651 30 V HN 0.254 nan 8.190 nan 0.000 0.450 31 F N 1.245 121.265 119.950 0.117 0.000 2.146 31 F HA 0.095 4.633 4.527 0.020 0.000 0.298 31 F C 2.746 178.651 175.800 0.174 0.000 1.096 31 F CA 1.565 59.666 58.000 0.168 0.000 1.275 31 F CB -0.466 38.594 39.000 0.101 0.000 1.008 31 F HN 0.227 nan 8.300 nan 0.000 0.480 32 A N 0.105 123.094 122.820 0.282 0.000 1.898 32 A HA -0.131 4.201 4.320 0.020 0.000 0.216 32 A C 2.136 179.766 177.584 0.077 0.000 1.181 32 A CA 1.306 53.417 52.037 0.124 0.000 0.620 32 A CB -1.010 17.985 19.000 -0.009 0.000 0.819 32 A HN 0.380 nan 8.150 nan 0.000 0.442 33 L N -0.727 120.549 121.223 0.087 0.000 2.093 33 L HA -0.145 4.206 4.340 0.020 0.000 0.208 33 L C 2.722 179.700 176.870 0.180 0.000 1.085 33 L CA 1.327 56.245 54.840 0.130 0.000 0.755 33 L CB -0.450 41.683 42.059 0.123 0.000 0.904 33 L HN 0.460 nan 8.230 nan 0.000 0.435 34 E N 1.217 121.545 120.200 0.214 0.000 2.085 34 E HA -0.245 4.116 4.350 0.020 0.000 0.194 34 E C 2.002 178.645 176.600 0.071 0.000 0.994 34 E CA 1.508 58.003 56.400 0.160 0.000 0.801 34 E CB 0.085 29.917 29.700 0.221 0.000 0.743 34 E HN 0.441 nan 8.360 nan 0.000 0.453 35 K N -0.145 120.308 120.400 0.089 0.000 2.211 35 K HA -0.053 4.279 4.320 0.020 0.000 0.203 35 K C 2.186 178.784 176.600 -0.003 0.000 1.050 35 K CA 0.770 57.087 56.287 0.050 0.000 0.945 35 K CB -0.006 32.546 32.500 0.087 0.000 0.732 35 K HN 0.024 nan 8.250 nan 0.000 0.451 36 R N -0.503 120.000 120.500 0.005 0.000 2.317 36 R HA 0.044 4.396 4.340 0.020 0.000 0.208 36 R C 0.766 176.905 176.300 -0.268 0.000 0.914 36 R CA 0.534 56.615 56.100 -0.030 0.000 1.060 36 R CB 0.631 30.997 30.300 0.110 0.000 1.015 36 R HN 0.338 nan 8.270 nan 0.000 0.498 37 G N 0.035 108.660 108.800 -0.291 0.000 2.134 37 G HA2 -0.268 3.704 3.960 0.020 0.000 0.209 37 G HA3 -0.268 3.704 3.960 0.020 0.000 0.209 37 G C 0.117 174.603 174.900 -0.690 0.000 0.993 37 G CA -0.292 44.513 45.100 -0.493 0.000 0.669 37 G HN 0.373 nan 8.290 nan 0.000 0.519 38 Y N -0.815 119.471 120.300 -0.023 0.000 2.445 38 Y HA 0.568 5.130 4.550 0.020 0.000 0.247 38 Y C 1.149 177.126 175.900 0.128 0.000 1.129 38 Y CA -0.264 57.843 58.100 0.012 0.000 1.251 38 Y CB 1.003 39.466 38.460 0.005 0.000 1.176 38 Y HN 0.194 nan 8.280 nan 0.000 0.522 39 V N 0.736 120.783 119.914 0.222 0.000 2.823 39 V HA 0.323 4.455 4.120 0.020 0.000 0.312 39 V C -0.629 175.533 176.094 0.114 0.000 1.072 39 V CA -1.598 60.861 62.300 0.265 0.000 0.937 39 V CB 2.568 34.644 31.823 0.421 0.000 1.013 39 V HN -0.047 nan 8.190 nan 0.000 0.430 40 K N 2.977 123.416 120.400 0.066 0.000 2.281 40 K HA 0.704 5.036 4.320 0.020 0.000 0.272 40 K C 0.026 176.402 176.600 -0.373 0.000 1.048 40 K CA -0.369 55.862 56.287 -0.094 0.000 0.898 40 K CB 1.143 33.612 32.500 -0.052 0.000 1.128 40 K HN 0.904 nan 8.250 nan 0.000 0.460 41 A N 3.270 125.709 122.820 -0.635 0.000 2.531 41 A HA 0.449 4.781 4.320 0.020 0.000 0.236 41 A C 1.064 177.984 177.584 -1.107 0.000 1.062 41 A CA 1.051 52.120 52.037 -1.614 0.000 0.760 41 A CB -0.170 18.181 19.000 -1.083 0.000 0.995 41 A HN 1.110 nan 8.150 nan 0.000 0.501 42 G N 1.614 109.535 108.800 -1.464 0.000 2.992 42 G HA2 -0.175 3.797 3.960 0.020 0.000 0.229 42 G HA3 -0.175 3.797 3.960 0.020 0.000 0.229 42 G C -0.883 173.851 174.900 -0.276 0.000 1.969 42 G CA 0.256 45.039 45.100 -0.529 0.000 1.603 42 G HN 0.773 nan 8.290 nan 0.000 0.573 43 P HA 0.059 nan 4.420 nan 0.000 0.227 43 P C 0.331 177.890 177.300 0.432 0.000 1.161 43 P CA 1.258 64.429 63.100 0.118 0.000 0.788 43 P CB -0.239 31.491 31.700 0.051 0.000 0.822 44 W N 1.610 123.083 121.300 0.288 0.000 6.719 44 W HA -0.170 4.502 4.660 0.020 0.000 0.406 44 W C 0.217 176.936 176.519 0.334 0.000 1.551 44 W CA 0.390 57.924 57.345 0.315 0.000 1.103 44 W CB -2.854 26.820 29.460 0.357 0.000 2.735 44 W HN 0.061 nan 8.180 nan 0.000 1.586 45 T N -1.560 113.236 114.554 0.403 0.000 2.922 45 T HA 0.488 4.850 4.350 0.020 0.000 0.285 45 T C -1.162 173.625 174.700 0.144 0.000 1.005 45 T CA -1.679 60.572 62.100 0.253 0.000 1.061 45 T CB 2.249 71.218 68.868 0.169 0.000 1.007 45 T HN -0.019 nan 8.240 nan 0.000 0.502 46 P HA 0.131 nan 4.420 nan 0.000 0.244 46 P C 0.915 178.249 177.300 0.055 0.000 1.632 46 P CA -0.159 62.713 63.100 -0.380 0.000 0.944 46 P CB 0.056 31.116 31.700 -1.066 0.000 1.569 47 E N 0.184 120.478 120.200 0.156 0.000 2.333 47 E HA -0.143 4.219 4.350 0.020 0.000 0.198 47 E C 1.473 178.224 176.600 0.251 0.000 1.007 47 E CA 0.891 57.395 56.400 0.173 0.000 0.845 47 E CB -0.913 28.874 29.700 0.144 0.000 0.766 47 E HN 0.212 nan 8.360 nan 0.000 0.507 48 A N 1.758 124.808 122.820 0.384 0.000 2.076 48 A HA 0.017 4.349 4.320 0.020 0.000 0.220 48 A C 2.492 180.267 177.584 0.318 0.000 1.160 48 A CA 1.739 54.018 52.037 0.404 0.000 0.653 48 A CB -0.622 18.656 19.000 0.464 0.000 0.801 48 A HN 0.424 nan 8.150 nan 0.000 0.455 49 A N -0.187 122.850 122.820 0.362 0.000 1.948 49 A HA -0.065 4.266 4.320 0.020 0.000 0.220 49 A C 2.233 179.918 177.584 0.169 0.000 1.177 49 A CA 2.473 54.682 52.037 0.287 0.000 0.636 49 A CB -0.911 18.267 19.000 0.295 0.000 0.815 49 A HN 1.077 nan 8.150 nan 0.000 0.449 50 V N -3.381 116.615 119.914 0.137 0.000 2.795 50 V HA 0.037 4.169 4.120 0.020 0.000 0.243 50 V C 1.930 178.040 176.094 0.026 0.000 1.069 50 V CA 1.261 63.605 62.300 0.074 0.000 1.089 50 V CB -0.860 31.000 31.823 0.062 0.000 0.756 50 V HN 0.475 nan 8.190 nan 0.000 0.471 51 E N 0.070 120.295 120.200 0.042 0.000 2.047 51 E HA -0.068 4.294 4.350 0.020 0.000 0.191 51 E C 0.430 176.804 176.600 -0.377 0.000 0.987 51 E CA 1.330 57.672 56.400 -0.097 0.000 0.799 51 E CB 0.006 29.759 29.700 0.089 0.000 0.752 51 E HN 0.696 nan 8.360 nan 0.000 0.449 52 H N -0.911 118.207 119.070 0.080 0.000 2.538 52 H HA 0.115 4.683 4.556 0.019 0.000 0.239 52 H C -2.002 173.286 175.328 -0.066 0.000 1.401 52 H CA -1.310 54.734 56.048 -0.008 0.000 1.499 52 H CB 1.223 30.945 29.762 -0.066 0.000 1.624 52 H HN 0.139 nan 8.280 nan 0.000 0.524 53 P HA -0.185 nan 4.420 nan 0.000 0.217 53 P C 1.406 178.716 177.300 0.015 0.000 1.150 53 P CA 1.170 64.302 63.100 0.053 0.000 0.832 53 P CB 0.513 32.247 31.700 0.056 0.000 0.787 54 E N 1.044 121.238 120.200 -0.009 0.000 2.153 54 E HA -0.148 4.213 4.350 0.020 0.000 0.194 54 E C 2.016 178.552 176.600 -0.106 0.000 0.988 54 E CA 1.562 57.944 56.400 -0.031 0.000 0.811 54 E CB -1.436 28.256 29.700 -0.013 0.000 0.746 54 E HN 0.215 nan 8.360 nan 0.000 0.466 55 A N 1.570 124.244 122.820 -0.244 0.000 1.897 55 A HA -0.013 4.319 4.320 0.020 0.000 0.215 55 A C 2.607 180.016 177.584 -0.292 0.000 1.181 55 A CA 1.369 53.131 52.037 -0.458 0.000 0.620 55 A CB -0.579 17.638 19.000 -1.305 0.000 0.821 55 A HN 0.147 nan 8.150 nan 0.000 0.443 56 V N 0.062 119.870 119.914 -0.178 0.000 2.323 56 V HA -0.213 3.919 4.120 0.020 0.000 0.244 56 V C 2.615 178.734 176.094 0.042 0.000 1.041 56 V CA 2.130 64.383 62.300 -0.079 0.000 1.025 56 V CB -0.828 31.029 31.823 0.056 0.000 0.656 56 V HN 0.666 nan 8.190 nan 0.000 0.451 57 R N 0.078 120.638 120.500 0.099 0.000 2.091 57 R HA -0.269 4.083 4.340 0.020 0.000 0.238 57 R C 2.412 178.770 176.300 0.096 0.000 1.136 57 R CA 2.141 58.339 56.100 0.163 0.000 0.959 57 R CB -0.278 30.079 30.300 0.095 0.000 0.856 57 R HN 0.485 nan 8.270 nan 0.000 0.437 58 Q N 0.780 120.574 119.800 -0.010 0.000 2.124 58 Q HA -0.114 4.238 4.340 0.020 0.000 0.202 58 Q C 1.957 177.884 176.000 -0.120 0.000 0.977 58 Q CA 1.513 57.283 55.803 -0.056 0.000 0.850 58 Q CB -0.375 28.310 28.738 -0.088 0.000 0.901 58 Q HN 0.468 nan 8.270 nan 0.000 0.429 59 L N -0.435 120.665 121.223 -0.205 0.000 2.056 59 L HA -0.217 4.135 4.340 0.020 0.000 0.207 59 L C 2.217 178.919 176.870 -0.280 0.000 1.078 59 L CA 1.610 56.189 54.840 -0.434 0.000 0.749 59 L CB -0.516 41.132 42.059 -0.685 0.000 0.901 59 L HN 0.436 nan 8.230 nan 0.000 0.433 60 H N 0.275 119.410 119.070 0.109 0.000 2.352 60 H HA -0.168 4.400 4.556 0.021 0.000 0.299 60 H C 2.406 177.832 175.328 0.165 0.000 1.097 60 H CA 1.614 57.859 56.048 0.327 0.000 1.311 60 H CB -0.058 29.875 29.762 0.284 0.000 1.377 60 H HN 0.344 nan 8.280 nan 0.000 0.504 61 R N 0.586 121.196 120.500 0.183 0.000 2.081 61 R HA -0.107 4.245 4.340 0.020 0.000 0.235 61 R C 2.364 178.681 176.300 0.029 0.000 1.131 61 R CA 1.240 57.395 56.100 0.092 0.000 0.960 61 R CB -0.070 30.256 30.300 0.045 0.000 0.856 61 R HN 0.498 nan 8.270 nan 0.000 0.436 62 E N -0.039 120.108 120.200 -0.089 0.000 2.077 62 E HA -0.184 4.178 4.350 0.020 0.000 0.193 62 E C 1.778 178.316 176.600 -0.104 0.000 0.989 62 E CA 1.265 57.560 56.400 -0.175 0.000 0.800 62 E CB -0.149 29.336 29.700 -0.358 0.000 0.746 62 E HN 0.337 nan 8.360 nan 0.000 0.452 63 F N 0.363 120.331 119.950 0.030 0.000 2.146 63 F HA -0.170 4.369 4.527 0.021 0.000 0.298 63 F C 2.343 178.188 175.800 0.076 0.000 1.096 63 F CA 0.113 58.150 58.000 0.061 0.000 1.275 63 F CB -0.057 39.017 39.000 0.124 0.000 1.008 63 F HN 0.060 nan 8.300 nan 0.000 0.480 64 L N 0.812 122.200 121.223 0.274 0.000 2.046 64 L HA -0.180 4.171 4.340 0.020 0.000 0.208 64 L C 2.451 179.398 176.870 0.128 0.000 1.077 64 L CA 1.684 56.631 54.840 0.179 0.000 0.747 64 L CB -0.611 41.533 42.059 0.143 0.000 0.896 64 L HN -0.002 nan 8.230 nan 0.000 0.432 65 R N -0.657 119.900 120.500 0.095 0.000 2.189 65 R HA -0.058 4.294 4.340 0.020 0.000 0.223 65 R C 1.810 178.149 176.300 0.065 0.000 1.092 65 R CA 1.019 57.156 56.100 0.062 0.000 0.989 65 R CB -0.188 30.127 30.300 0.024 0.000 0.876 65 R HN 0.482 nan 8.270 nan 0.000 0.457 66 A N -0.627 122.245 122.820 0.088 0.000 2.218 66 A HA 0.239 4.571 4.320 0.020 0.000 0.209 66 A C 1.329 178.963 177.584 0.084 0.000 1.168 66 A CA 0.740 52.824 52.037 0.078 0.000 0.804 66 A CB 0.176 19.248 19.000 0.119 0.000 0.834 66 A HN 0.533 nan 8.150 nan 0.000 0.482 67 G N -1.451 107.416 108.800 0.112 0.000 2.175 67 G HA2 -0.151 3.821 3.960 0.020 0.000 0.182 67 G HA3 -0.151 3.821 3.960 0.020 0.000 0.182 67 G C 0.238 175.195 174.900 0.094 0.000 1.003 67 G CA 0.094 45.258 45.100 0.107 0.000 0.666 67 G HN 0.492 nan 8.290 nan 0.000 0.506 68 S N -0.072 115.693 115.700 0.110 0.000 2.549 68 S HA 0.280 4.762 4.470 0.020 0.000 0.283 68 S C 1.065 175.700 174.600 0.059 0.000 1.320 68 S CA 0.443 58.684 58.200 0.067 0.000 1.058 68 S CB 0.809 64.068 63.200 0.098 0.000 0.882 68 S HN 0.480 nan 8.310 nan 0.000 0.498 69 N N 0.547 119.248 118.700 0.001 0.000 2.236 69 N HA 0.201 4.952 4.740 0.020 0.000 0.196 69 N C -1.009 174.502 175.510 0.002 0.000 1.114 69 N CA -0.017 53.033 53.050 0.000 0.000 0.859 69 N CB 0.643 39.105 38.487 -0.042 0.000 0.982 69 N HN 0.217 nan 8.380 nan 0.000 0.493 70 V N 1.444 121.364 119.914 0.009 0.000 2.760 70 V HA 0.395 4.527 4.120 0.020 0.000 0.309 70 V C -0.828 175.298 176.094 0.054 0.000 1.077 70 V CA -0.658 61.671 62.300 0.048 0.000 0.910 70 V CB 2.155 34.030 31.823 0.087 0.000 1.008 70 V HN 0.122 nan 8.190 nan 0.000 0.424 71 M N 3.847 123.461 119.600 0.024 0.000 2.023 71 M HA 0.446 4.938 4.480 0.020 0.000 0.325 71 M C -0.308 175.956 176.300 -0.060 0.000 0.963 71 M CA -0.252 55.062 55.300 0.024 0.000 0.928 71 M CB 1.161 33.698 32.600 -0.105 0.000 1.429 71 M HN 0.685 nan 8.290 nan 0.000 0.404 72 Q N 1.645 121.414 119.800 -0.052 0.000 2.332 72 Q HA 0.216 4.568 4.340 0.020 0.000 0.263 72 Q C 0.343 176.272 176.000 -0.118 0.000 0.979 72 Q CA 0.013 55.733 55.803 -0.139 0.000 0.885 72 Q CB 0.889 29.545 28.738 -0.136 0.000 1.218 72 Q HN 0.644 nan 8.270 nan 0.000 0.405 73 T N -0.363 114.121 114.554 -0.116 0.000 2.853 73 T HA 0.055 4.416 4.350 0.020 0.000 0.298 73 T C 0.041 174.792 174.700 0.085 0.000 0.978 73 T CA -0.558 61.553 62.100 0.019 0.000 1.152 73 T CB 0.166 69.086 68.868 0.087 0.000 0.914 73 T HN 0.375 nan 8.240 nan 0.000 0.539 74 F N 5.085 124.998 119.950 -0.063 0.000 2.624 74 F HA 0.218 4.756 4.527 0.019 0.000 0.352 74 F C 1.191 177.053 175.800 0.104 0.000 1.275 74 F CA -0.692 57.270 58.000 -0.062 0.000 1.220 74 F CB -1.046 37.953 39.000 -0.001 0.000 1.674 74 F HN 0.821 nan 8.300 nan 0.000 0.683 75 T N 0.708 115.287 114.554 0.043 0.000 3.380 75 T HA 0.200 4.562 4.350 0.020 0.000 0.289 75 T C -0.148 174.605 174.700 0.088 0.000 1.012 75 T CA -0.406 61.730 62.100 0.060 0.000 0.944 75 T CB -1.128 67.897 68.868 0.261 0.000 1.172 75 T HN 0.256 nan 8.240 nan 0.000 0.502 76 F N 3.231 123.103 119.950 -0.130 0.000 2.467 76 F HA 0.385 4.923 4.527 0.018 0.000 0.362 76 F C 0.059 175.868 175.800 0.014 0.000 1.090 76 F CA -0.209 57.729 58.000 -0.104 0.000 1.202 76 F CB 0.098 38.965 39.000 -0.221 0.000 1.113 76 F HN 0.335 nan 8.300 nan 0.000 0.541 77 Y N 2.758 122.695 120.300 -0.604 0.000 3.689 77 Y HA -0.251 4.310 4.550 0.019 0.000 0.221 77 Y C 0.719 176.521 175.900 -0.164 0.000 1.247 77 Y CA 0.160 58.015 58.100 -0.408 0.000 1.671 77 Y CB -2.031 36.210 38.460 -0.364 0.000 1.521 77 Y HN 0.706 nan 8.280 nan 0.000 0.632 78 A N -0.936 121.906 122.820 0.037 0.000 2.574 78 A HA 0.493 4.825 4.320 0.020 0.000 0.283 78 A C 1.002 178.601 177.584 0.024 0.000 1.270 78 A CA 0.432 52.482 52.037 0.021 0.000 0.945 78 A CB -0.045 18.961 19.000 0.010 0.000 1.127 78 A HN 0.376 nan 8.150 nan 0.000 0.522 79 S N -0.706 115.013 115.700 0.031 0.000 2.707 79 S HA 0.548 5.029 4.470 0.020 0.000 0.276 79 S C -0.073 174.527 174.600 0.001 0.000 1.179 79 S CA -0.559 57.662 58.200 0.035 0.000 0.992 79 S CB 1.128 64.374 63.200 0.075 0.000 1.030 79 S HN 0.228 nan 8.310 nan 0.000 0.554 80 E N 0.352 120.550 120.200 -0.004 0.000 2.349 80 E HA 0.222 4.584 4.350 0.020 0.000 0.265 80 E C -0.117 176.466 176.600 -0.027 0.000 1.064 80 E CA 0.201 56.591 56.400 -0.016 0.000 0.886 80 E CB 0.239 29.929 29.700 -0.016 0.000 1.036 80 E HN 0.760 nan 8.360 nan 0.000 0.413 81 D N 1.813 122.196 120.400 -0.029 0.000 2.914 81 D HA -0.140 4.512 4.640 0.020 0.000 0.226 81 D C -0.807 175.463 176.300 -0.050 0.000 1.112 81 D CA 0.568 54.547 54.000 -0.035 0.000 0.778 81 D CB -0.435 40.343 40.800 -0.036 0.000 1.095 81 D HN 0.312 nan 8.370 nan 0.000 0.436 97 Q N 0.590 120.380 119.800 -0.017 0.000 2.291 97 Q HA -0.050 4.302 4.340 0.020 0.000 0.206 97 Q C 2.059 178.044 176.000 -0.024 0.000 0.976 97 Q CA 2.071 57.854 55.803 -0.033 0.000 0.875 97 Q CB -0.014 28.703 28.738 -0.036 0.000 0.927 97 Q HN 0.623 nan 8.270 nan 0.000 0.450 98 E N -0.744 119.453 120.200 -0.005 0.000 2.150 98 E HA -0.137 4.225 4.350 0.020 0.000 0.193 98 E C 1.665 178.278 176.600 0.022 0.000 0.985 98 E CA 1.222 57.626 56.400 0.008 0.000 0.814 98 E CB 0.003 29.712 29.700 0.014 0.000 0.752 98 E HN 0.238 nan 8.360 nan 0.000 0.466 99 V N 1.220 121.149 119.914 0.025 0.000 2.261 99 V HA -0.297 3.835 4.120 0.020 0.000 0.246 99 V C 1.908 178.032 176.094 0.049 0.000 1.047 99 V CA 2.257 64.585 62.300 0.046 0.000 1.015 99 V CB -0.986 30.859 31.823 0.037 0.000 0.642 99 V HN 0.332 nan 8.190 nan 0.000 0.446 100 N N 0.200 118.907 118.700 0.012 0.000 2.036 100 N HA -0.216 4.536 4.740 0.020 0.000 0.195 100 N C 1.814 177.340 175.510 0.026 0.000 1.037 100 N CA 1.943 54.992 53.050 -0.002 0.000 0.855 100 N CB -0.255 38.151 38.487 -0.134 0.000 1.033 100 N HN 0.613 nan 8.380 nan 0.000 0.423 101 E N 0.292 120.492 120.200 0.001 0.000 2.051 101 E HA -0.165 4.197 4.350 0.020 0.000 0.192 101 E C 2.079 178.713 176.600 0.057 0.000 0.991 101 E CA 1.126 57.538 56.400 0.021 0.000 0.799 101 E CB -0.202 29.500 29.700 0.004 0.000 0.748 101 E HN 0.439 nan 8.360 nan 0.000 0.449 102 A N 1.721 124.579 122.820 0.064 0.000 1.902 102 A HA -0.114 4.218 4.320 0.020 0.000 0.217 102 A C 2.429 180.085 177.584 0.121 0.000 1.181 102 A CA 1.739 53.826 52.037 0.083 0.000 0.623 102 A CB -0.666 18.385 19.000 0.085 0.000 0.818 102 A HN 0.291 nan 8.150 nan 0.000 0.443 103 A N -0.017 122.893 122.820 0.151 0.000 1.858 103 A HA 0.134 4.466 4.320 0.020 0.000 0.216 103 A C 2.555 180.241 177.584 0.170 0.000 1.190 103 A CA 2.298 54.462 52.037 0.211 0.000 0.617 103 A CB -1.225 17.916 19.000 0.235 0.000 0.827 103 A HN 1.155 nan 8.150 nan 0.000 0.443 104 A N 0.081 122.996 122.820 0.158 0.000 1.917 104 A HA -0.267 4.065 4.320 0.020 0.000 0.219 104 A C 1.775 179.404 177.584 0.075 0.000 1.182 104 A CA 2.207 54.328 52.037 0.139 0.000 0.633 104 A CB -0.747 18.360 19.000 0.178 0.000 0.819 104 A HN 0.503 nan 8.150 nan 0.000 0.448 105 D N 0.008 120.451 120.400 0.073 0.000 2.084 105 D HA -0.128 4.524 4.640 0.020 0.000 0.194 105 D C 1.898 178.220 176.300 0.036 0.000 0.990 105 D CA 1.381 55.410 54.000 0.049 0.000 0.826 105 D CB -0.456 40.375 40.800 0.051 0.000 0.971 105 D HN 0.539 nan 8.370 nan 0.000 0.453 106 I N 1.249 121.857 120.570 0.063 0.000 2.151 106 I HA -0.306 3.876 4.170 0.020 0.000 0.243 106 I C 2.503 178.581 176.117 -0.064 0.000 1.080 106 I CA 1.215 62.553 61.300 0.063 0.000 1.339 106 I CB -0.353 37.753 38.000 0.177 0.000 1.039 106 I HN -0.066 nan 8.210 nan 0.000 0.409 107 A N 0.974 123.707 122.820 -0.146 0.000 1.883 107 A HA -0.287 4.045 4.320 0.020 0.000 0.217 107 A C 2.356 179.821 177.584 -0.198 0.000 1.186 107 A CA 2.322 54.138 52.037 -0.370 0.000 0.624 107 A CB -0.589 18.274 19.000 -0.228 0.000 0.822 107 A HN 0.347 nan 8.150 nan 0.000 0.444 108 R N -0.189 120.260 120.500 -0.085 0.000 2.066 108 R HA -0.117 4.235 4.340 0.020 0.000 0.232 108 R C 2.291 178.572 176.300 -0.032 0.000 1.131 108 R CA 2.118 58.192 56.100 -0.043 0.000 0.955 108 R CB -0.911 29.384 30.300 -0.008 0.000 0.851 108 R HN 0.658 nan 8.270 nan 0.000 0.432 109 Q N -0.384 119.403 119.800 -0.022 0.000 2.133 109 Q HA -0.162 4.190 4.340 0.020 0.000 0.208 109 Q C 1.800 177.795 176.000 -0.008 0.000 0.991 109 Q CA 2.334 58.134 55.803 -0.004 0.000 0.867 109 Q CB 0.005 28.750 28.738 0.012 0.000 0.911 109 Q HN 0.315 nan 8.270 nan 0.000 0.417 110 V N 0.203 120.097 119.914 -0.034 0.000 2.407 110 V HA -0.153 3.979 4.120 0.020 0.000 0.245 110 V C 2.245 178.332 176.094 -0.012 0.000 1.041 110 V CA 1.350 63.642 62.300 -0.014 0.000 1.040 110 V CB -0.737 31.078 31.823 -0.014 0.000 0.671 110 V HN 0.497 nan 8.190 nan 0.000 0.455 111 A N 0.195 122.989 122.820 -0.042 0.000 1.892 111 A HA -0.293 4.039 4.320 0.020 0.000 0.218 111 A C 1.891 179.475 177.584 0.000 0.000 1.188 111 A CA 2.135 54.162 52.037 -0.017 0.000 0.631 111 A CB -0.776 18.207 19.000 -0.028 0.000 0.822 111 A HN 0.538 nan 8.150 nan 0.000 0.447 112 D N -0.415 119.983 120.400 -0.003 0.000 2.357 112 D HA -0.130 4.521 4.640 0.020 0.000 0.216 112 D C 1.422 177.726 176.300 0.006 0.000 0.973 112 D CA 1.110 55.112 54.000 0.003 0.000 0.912 112 D CB -0.280 40.522 40.800 0.003 0.000 0.900 112 D HN 0.695 nan 8.370 nan 0.000 0.501 113 E N -0.403 119.804 120.200 0.010 0.000 2.481 113 E HA 0.199 4.561 4.350 0.020 0.000 0.195 113 E C 1.002 177.611 176.600 0.014 0.000 1.047 113 E CA -0.062 56.346 56.400 0.014 0.000 0.867 113 E CB 0.548 30.261 29.700 0.022 0.000 0.858 113 E HN 0.218 nan 8.360 nan 0.000 0.513 114 G N 0.043 108.851 108.800 0.014 0.000 2.664 114 G HA2 0.010 3.982 3.960 0.020 0.000 0.303 114 G HA3 0.010 3.982 3.960 0.020 0.000 0.303 114 G C -1.513 173.389 174.900 0.004 0.000 1.243 114 G CA -0.715 44.391 45.100 0.010 0.000 0.826 114 G HN -0.029 nan 8.290 nan 0.000 0.498 115 D N 0.871 121.273 120.400 0.002 0.000 2.741 115 D HA 0.603 5.255 4.640 0.020 0.000 0.233 115 D C 0.303 176.614 176.300 0.019 0.000 1.160 115 D CA 0.434 54.431 54.000 -0.004 0.000 1.003 115 D CB -0.142 40.640 40.800 -0.031 0.000 1.064 115 D HN 0.676 nan 8.370 nan 0.000 0.503 116 A N 1.626 124.460 122.820 0.022 0.000 2.527 116 A HA 0.703 5.034 4.320 0.020 0.000 0.293 116 A C -1.604 176.001 177.584 0.034 0.000 1.117 116 A CA -0.681 51.375 52.037 0.031 0.000 0.723 116 A CB 1.215 20.240 19.000 0.042 0.000 1.313 116 A HN 0.242 nan 8.150 nan 0.000 0.411 117 L N 0.249 121.508 121.223 0.059 0.000 2.319 117 L HA 0.658 5.010 4.340 0.020 0.000 0.267 117 L C 0.021 176.914 176.870 0.038 0.000 1.011 117 L CA -0.864 54.027 54.840 0.085 0.000 0.818 117 L CB 1.491 43.671 42.059 0.202 0.000 1.316 117 L HN 0.455 nan 8.230 nan 0.000 0.432 118 V N 0.949 120.857 119.914 -0.010 0.000 2.539 118 V HA 0.790 4.922 4.120 0.020 0.000 0.292 118 V C 0.066 176.010 176.094 -0.249 0.000 1.045 118 V CA -0.667 61.570 62.300 -0.106 0.000 0.945 118 V CB 1.493 33.265 31.823 -0.086 0.000 0.993 118 V HN 0.873 nan 8.190 nan 0.000 0.464 119 A N 3.311 125.893 122.820 -0.397 0.000 2.332 119 A HA 0.732 5.064 4.320 0.020 0.000 0.300 119 A C 0.205 177.391 177.584 -0.663 0.000 1.153 119 A CA -0.217 51.360 52.037 -0.767 0.000 0.764 119 A CB 1.065 19.493 19.000 -0.954 0.000 1.174 119 A HN 1.034 nan 8.150 nan 0.000 0.467 120 G N 1.527 109.823 108.800 -0.840 0.000 2.360 120 G HA2 0.500 4.471 3.960 0.020 0.000 0.279 120 G HA3 0.500 4.471 3.960 0.020 0.000 0.279 120 G C 0.292 174.600 174.900 -0.987 0.000 1.189 120 G CA 0.394 44.619 45.100 -1.459 0.000 0.941 120 G HN 1.089 nan 8.290 nan 0.000 0.445 121 G N 0.026 108.464 108.800 -0.603 0.000 2.420 121 G HA2 0.725 4.697 3.960 0.020 0.000 0.331 121 G HA3 0.725 4.697 3.960 0.020 0.000 0.331 121 G C -0.558 174.388 174.900 0.077 0.000 1.168 121 G CA -0.349 44.638 45.100 -0.189 0.000 0.936 121 G HN 1.392 nan 8.290 nan 0.000 0.479 122 V N -0.796 119.190 119.914 0.120 0.000 2.925 122 V HA 0.928 5.059 4.120 0.020 0.000 0.311 122 V C -0.058 176.158 176.094 0.204 0.000 1.104 122 V CA -0.595 61.826 62.300 0.201 0.000 0.954 122 V CB 1.297 33.225 31.823 0.175 0.000 1.022 122 V HN 1.139 nan 8.190 nan 0.000 0.427 123 S N 2.462 118.250 115.700 0.146 0.000 2.806 123 S HA 0.643 5.125 4.470 0.020 0.000 0.315 123 S C -0.305 174.079 174.600 -0.361 0.000 1.127 123 S CA -0.884 57.278 58.200 -0.064 0.000 0.918 123 S CB 1.351 64.561 63.200 0.017 0.000 1.240 123 S HN 1.196 nan 8.310 nan 0.000 0.552 124 Q N -0.215 119.130 119.800 -0.759 0.000 2.474 124 Q HA 0.421 4.772 4.340 0.020 0.000 0.256 124 Q C -0.347 175.632 176.000 -0.036 0.000 1.048 124 Q CA -0.211 55.255 55.803 -0.562 0.000 0.922 124 Q CB 0.069 28.554 28.738 -0.420 0.000 1.288 124 Q HN 0.567 nan 8.270 nan 0.000 0.484 125 T N 0.446 115.058 114.554 0.096 0.000 2.912 125 T HA 0.350 4.712 4.350 0.020 0.000 0.288 125 T C -2.070 172.671 174.700 0.068 0.000 1.030 125 T CA -2.290 59.851 62.100 0.069 0.000 1.020 125 T CB 1.266 70.155 68.868 0.034 0.000 1.056 125 T HN 0.453 nan 8.240 nan 0.000 0.480 126 P HA -0.002 nan 4.420 nan 0.000 0.216 126 P C 1.601 178.918 177.300 0.027 0.000 1.153 126 P CA 0.805 63.904 63.100 -0.002 0.000 0.844 126 P CB 0.125 31.794 31.700 -0.052 0.000 0.787 127 S N -1.305 114.405 115.700 0.016 0.000 2.387 127 S HA -0.242 4.240 4.470 0.020 0.000 0.230 127 S C 1.847 176.480 174.600 0.056 0.000 1.035 127 S CA 1.398 59.608 58.200 0.016 0.000 1.014 127 S CB -1.239 61.956 63.200 -0.010 0.000 0.836 127 S HN 0.256 nan 8.310 nan 0.000 0.466 128 Y N 1.337 121.646 120.300 0.015 0.000 2.337 128 Y HA 0.065 4.627 4.550 0.021 0.000 0.293 128 Y C 2.007 177.913 175.900 0.011 0.000 1.123 128 Y CA 0.719 58.848 58.100 0.049 0.000 1.201 128 Y CB -0.291 38.210 38.460 0.067 0.000 1.011 128 Y HN 0.169 nan 8.280 nan 0.000 0.545 129 L N -0.276 120.995 121.223 0.081 0.000 2.056 129 L HA -0.110 4.242 4.340 0.020 0.000 0.207 129 L C 1.965 178.796 176.870 -0.066 0.000 1.078 129 L CA 1.966 56.821 54.840 0.025 0.000 0.749 129 L CB -0.767 41.353 42.059 0.101 0.000 0.901 129 L HN 0.076 nan 8.230 nan 0.000 0.433 130 S N 0.703 116.374 115.700 -0.048 0.000 2.851 130 S HA 0.307 4.789 4.470 0.020 0.000 0.227 130 S C 0.945 175.497 174.600 -0.080 0.000 0.958 130 S CA 0.456 58.626 58.200 -0.049 0.000 0.990 130 S CB -0.936 62.247 63.200 -0.029 0.000 0.790 130 S HN 0.667 nan 8.310 nan 0.000 0.509 131 A N 1.025 123.753 122.820 -0.153 0.000 2.610 131 A HA -0.214 4.117 4.320 0.020 0.000 0.299 131 A C 0.680 178.207 177.584 -0.095 0.000 1.487 131 A CA 0.720 52.656 52.037 -0.169 0.000 0.743 131 A CB -1.698 17.232 19.000 -0.117 0.000 1.070 131 A HN 0.315 nan 8.150 nan 0.000 0.439 132 K N 0.911 121.268 120.400 -0.071 0.000 3.141 132 K HA 0.484 4.816 4.320 0.020 0.000 0.248 132 K C 0.802 177.405 176.600 0.006 0.000 1.282 132 K CA 0.789 57.061 56.287 -0.025 0.000 1.251 132 K CB -0.551 31.940 32.500 -0.015 0.000 1.533 132 K HN 0.908 nan 8.250 nan 0.000 0.409 133 S N -0.098 115.608 115.700 0.010 0.000 3.018 133 S HA -0.284 4.198 4.470 0.020 0.000 0.636 133 S C 1.090 175.740 174.600 0.083 0.000 2.973 133 S CA 0.978 59.201 58.200 0.038 0.000 3.169 133 S CB -0.344 62.848 63.200 -0.012 0.000 0.332 133 S HN 0.755 nan 8.310 nan 0.000 1.796 134 E N -0.250 119.894 120.200 -0.095 0.000 2.400 134 E HA 0.041 4.402 4.350 0.020 0.000 0.195 134 E C 1.500 177.843 176.600 -0.428 0.000 1.012 134 E CA 0.931 57.000 56.400 -0.551 0.000 0.875 134 E CB -0.047 29.068 29.700 -0.975 0.000 0.859 134 E HN 0.609 nan 8.360 nan 0.000 0.498 135 T N 0.313 114.736 114.554 -0.219 0.000 3.067 135 T HA -0.028 4.334 4.350 0.020 0.000 0.257 135 T C 1.327 175.969 174.700 -0.097 0.000 1.105 135 T CA 0.689 62.695 62.100 -0.157 0.000 1.104 135 T CB 0.105 68.906 68.868 -0.112 0.000 0.925 135 T HN 0.126 nan 8.240 nan 0.000 0.498 136 E N 1.233 121.392 120.200 -0.069 0.000 2.008 136 E HA -0.051 4.311 4.350 0.020 0.000 0.191 136 E C 2.189 178.750 176.600 -0.066 0.000 0.986 136 E CA 0.868 57.240 56.400 -0.047 0.000 0.807 136 E CB -0.764 28.922 29.700 -0.025 0.000 0.766 136 E HN 0.125 nan 8.360 nan 0.000 0.450 137 V N 1.202 121.089 119.914 -0.046 0.000 2.250 137 V HA -0.379 3.753 4.120 0.020 0.000 0.250 137 V C 1.831 177.718 176.094 -0.345 0.000 1.060 137 V CA 2.648 64.841 62.300 -0.178 0.000 1.030 137 V CB -0.386 31.463 31.823 0.043 0.000 0.643 137 V HN 0.325 nan 8.190 nan 0.000 0.445 138 K N -0.473 119.863 120.400 -0.107 0.000 2.218 138 K HA -0.243 4.089 4.320 0.020 0.000 0.205 138 K C 2.179 178.806 176.600 0.045 0.000 1.046 138 K CA 1.878 58.205 56.287 0.067 0.000 0.933 138 K CB -0.286 32.250 32.500 0.060 0.000 0.728 138 K HN 0.528 nan 8.250 nan 0.000 0.454 139 K N 0.535 120.917 120.400 -0.029 0.000 2.097 139 K HA -0.077 4.255 4.320 0.020 0.000 0.205 139 K C 2.110 178.709 176.600 -0.003 0.000 1.050 139 K CA 1.024 57.306 56.287 -0.008 0.000 0.938 139 K CB -0.028 32.455 32.500 -0.027 0.000 0.718 139 K HN -0.055 nan 8.250 nan 0.000 0.442 140 V N 1.107 120.978 119.914 -0.071 0.000 2.307 140 V HA -0.225 3.907 4.120 0.020 0.000 0.245 140 V C 1.999 178.149 176.094 0.094 0.000 1.045 140 V CA 1.712 63.981 62.300 -0.051 0.000 1.024 140 V CB -0.564 31.169 31.823 -0.151 0.000 0.651 140 V HN 0.235 nan 8.190 nan 0.000 0.449 141 F N -0.615 119.402 119.950 0.111 0.000 2.069 141 F HA -0.237 4.303 4.527 0.021 0.000 0.298 141 F C 2.354 178.213 175.800 0.097 0.000 1.113 141 F CA 1.344 59.424 58.000 0.133 0.000 1.214 141 F CB -0.433 38.667 39.000 0.167 0.000 0.978 141 F HN 0.184 nan 8.300 nan 0.000 0.474 142 L N 0.874 122.261 121.223 0.273 0.000 2.127 142 L HA -0.242 4.109 4.340 0.020 0.000 0.211 142 L C 2.317 179.243 176.870 0.093 0.000 1.089 142 L CA 1.713 56.647 54.840 0.156 0.000 0.757 142 L CB -1.179 40.944 42.059 0.107 0.000 0.899 142 L HN 0.214 nan 8.230 nan 0.000 0.434 143 Q N -1.251 118.595 119.800 0.076 0.000 2.234 143 Q HA -0.250 4.102 4.340 0.020 0.000 0.206 143 Q C 2.168 178.159 176.000 -0.014 0.000 0.980 143 Q CA 1.837 57.654 55.803 0.023 0.000 0.869 143 Q CB 0.011 28.757 28.738 0.013 0.000 0.912 143 Q HN 0.706 nan 8.270 nan 0.000 0.436 144 Q N -0.716 119.093 119.800 0.016 0.000 2.349 144 Q HA -0.025 4.327 4.340 0.020 0.000 0.209 144 Q C 1.931 177.800 176.000 -0.218 0.000 0.920 144 Q CA 0.173 55.904 55.803 -0.120 0.000 0.901 144 Q CB 0.209 28.961 28.738 0.024 0.000 1.021 144 Q HN 0.335 nan 8.270 nan 0.000 0.519 145 L N 1.728 122.986 121.223 0.059 0.000 2.079 145 L HA -0.206 4.146 4.340 0.020 0.000 0.210 145 L C 2.057 178.960 176.870 0.054 0.000 1.081 145 L CA 1.964 56.906 54.840 0.170 0.000 0.752 145 L CB -0.570 41.595 42.059 0.177 0.000 0.896 145 L HN 0.253 nan 8.230 nan 0.000 0.433 146 E N -0.772 119.420 120.200 -0.013 0.000 2.070 146 E HA -0.225 4.136 4.350 0.020 0.000 0.197 146 E C 2.009 178.570 176.600 -0.065 0.000 1.004 146 E CA 2.115 58.501 56.400 -0.023 0.000 0.805 146 E CB -0.083 29.600 29.700 -0.028 0.000 0.744 146 E HN 0.433 nan 8.360 nan 0.000 0.451 147 V N 0.552 120.349 119.914 -0.194 0.000 2.358 147 V HA -0.218 3.913 4.120 0.020 0.000 0.246 147 V C 2.085 178.107 176.094 -0.121 0.000 1.047 147 V CA 1.604 63.776 62.300 -0.213 0.000 1.035 147 V CB -0.624 30.988 31.823 -0.352 0.000 0.658 147 V HN 0.257 nan 8.190 nan 0.000 0.452 148 F N -0.596 119.365 119.950 0.018 0.000 2.171 148 F HA -0.132 4.404 4.527 0.016 0.000 0.300 148 F C 2.413 178.219 175.800 0.011 0.000 1.090 148 F CA 1.202 59.207 58.000 0.007 0.000 1.293 148 F CB -0.915 38.084 39.000 -0.001 0.000 1.013 148 F HN 0.093 nan 8.300 nan 0.000 0.486 149 M N -0.052 119.658 119.600 0.184 0.000 2.099 149 M HA -0.203 4.289 4.480 0.020 0.000 0.262 149 M C 2.005 178.352 176.300 0.078 0.000 1.067 149 M CA 1.659 57.028 55.300 0.115 0.000 1.124 149 M CB -0.725 31.927 32.600 0.087 0.000 1.353 149 M HN 0.050 nan 8.290 nan 0.000 0.410 150 K N -0.041 120.392 120.400 0.054 0.000 2.362 150 K HA -0.085 4.247 4.320 0.020 0.000 0.200 150 K C 1.670 178.298 176.600 0.046 0.000 1.046 150 K CA 0.665 56.974 56.287 0.037 0.000 0.952 150 K CB 0.037 32.546 32.500 0.015 0.000 0.753 150 K HN 0.168 nan 8.250 nan 0.000 0.466 151 K N 0.398 120.841 120.400 0.071 0.000 2.361 151 K HA 0.016 4.348 4.320 0.020 0.000 0.194 151 K C -0.032 176.615 176.600 0.078 0.000 1.032 151 K CA 0.046 56.381 56.287 0.079 0.000 1.048 151 K CB 0.040 32.610 32.500 0.116 0.000 0.842 151 K HN 0.061 nan 8.250 nan 0.000 0.526 152 N N 1.125 119.875 118.700 0.083 0.000 2.681 152 N HA -0.152 4.600 4.740 0.020 0.000 0.259 152 N C -0.477 175.068 175.510 0.060 0.000 1.066 152 N CA 0.579 53.670 53.050 0.068 0.000 0.717 152 N CB -1.301 37.216 38.487 0.050 0.000 0.885 152 N HN 0.055 nan 8.380 nan 0.000 0.547 153 V N -1.526 118.426 119.914 0.063 0.000 2.881 153 V HA 0.306 4.437 4.120 0.020 0.000 0.303 153 V C 1.413 177.516 176.094 0.015 0.000 1.070 153 V CA 0.319 62.619 62.300 -0.000 0.000 1.074 153 V CB 1.243 33.007 31.823 -0.100 0.000 1.012 153 V HN 0.298 nan 8.190 nan 0.000 0.482 154 D N 2.013 122.428 120.400 0.025 0.000 2.178 154 D HA 0.168 4.819 4.640 0.020 0.000 0.202 154 D C 0.218 176.679 176.300 0.268 0.000 0.974 154 D CA 2.358 56.443 54.000 0.141 0.000 0.841 154 D CB -0.037 40.885 40.800 0.203 0.000 0.953 154 D HN 0.757 nan 8.370 nan 0.000 0.478 155 F N -2.194 117.736 119.950 -0.033 0.000 2.877 155 F HA 0.487 5.021 4.527 0.011 0.000 0.319 155 F C -2.218 173.535 175.800 -0.079 0.000 1.174 155 F CA -1.532 56.449 58.000 -0.031 0.000 0.903 155 F CB 0.987 39.986 39.000 -0.002 0.000 1.357 155 F HN -0.394 nan 8.300 nan 0.000 0.472 156 L N 2.339 123.581 121.223 0.032 0.000 2.362 156 L HA 0.674 5.026 4.340 0.020 0.000 0.271 156 L C -0.992 175.847 176.870 -0.052 0.000 1.002 156 L CA -0.869 53.875 54.840 -0.160 0.000 0.818 156 L CB 2.223 44.243 42.059 -0.065 0.000 1.298 156 L HN 0.556 nan 8.230 nan 0.000 0.420 157 I N 2.065 122.536 120.570 -0.165 0.000 2.418 157 I HA 0.497 4.679 4.170 0.020 0.000 0.287 157 I C -0.059 176.039 176.117 -0.032 0.000 1.008 157 I CA -0.555 60.706 61.300 -0.063 0.000 1.104 157 I CB 2.053 40.002 38.000 -0.086 0.000 1.264 157 I HN 0.651 nan 8.210 nan 0.000 0.438 158 A N 6.657 129.468 122.820 -0.016 0.000 2.444 158 A HA 0.543 4.875 4.320 0.020 0.000 0.332 158 A C -0.059 177.649 177.584 0.206 0.000 1.430 158 A CA -0.448 51.621 52.037 0.053 0.000 0.975 158 A CB -0.045 18.818 19.000 -0.227 0.000 1.147 158 A HN 0.819 nan 8.150 nan 0.000 0.524 159 E N 0.884 121.273 120.200 0.315 0.000 2.281 159 E HA 0.559 4.921 4.350 0.020 0.000 0.257 159 E C -0.723 176.089 176.600 0.353 0.000 0.971 159 E CA -1.298 55.275 56.400 0.287 0.000 0.839 159 E CB 0.811 30.595 29.700 0.140 0.000 1.238 159 E HN 0.516 nan 8.360 nan 0.000 0.412 160 Y N -0.057 120.291 120.300 0.080 0.000 2.942 160 Y HA -0.228 4.333 4.550 0.018 0.000 0.149 160 Y C -1.755 174.010 175.900 -0.224 0.000 1.751 160 Y CA 0.265 58.349 58.100 -0.027 0.000 0.938 160 Y CB -0.920 37.617 38.460 0.127 0.000 1.525 160 Y HN 0.500 nan 8.280 nan 0.000 0.350 161 F N 2.624 122.425 119.950 -0.249 0.000 2.539 161 F HA 0.325 4.865 4.527 0.021 0.000 0.318 161 F C 0.827 176.417 175.800 -0.350 0.000 1.135 161 F CA -0.782 57.080 58.000 -0.230 0.000 0.915 161 F CB 1.683 40.589 39.000 -0.157 0.000 1.176 161 F HN 0.215 nan 8.300 nan 0.000 0.440 162 E N 0.894 120.943 120.200 -0.252 0.000 2.476 162 E HA 0.082 4.444 4.350 0.020 0.000 0.199 162 E C -0.618 175.706 176.600 -0.459 0.000 1.021 162 E CA 0.160 56.326 56.400 -0.390 0.000 0.907 162 E CB 0.432 29.853 29.700 -0.465 0.000 0.974 162 E HN 0.581 nan 8.360 nan 0.000 0.489 163 H N -0.514 118.484 119.070 -0.120 0.000 2.589 163 H HA 0.132 4.699 4.556 0.019 0.000 0.335 163 H C 0.936 176.166 175.328 -0.163 0.000 1.019 163 H CA -0.631 55.316 56.048 -0.167 0.000 1.213 163 H CB 1.877 31.500 29.762 -0.232 0.000 1.472 163 H HN -0.183 nan 8.280 nan 0.000 0.508 164 V N 2.579 122.484 119.914 -0.015 0.000 2.287 164 V HA -0.275 3.857 4.120 0.020 0.000 0.248 164 V C 1.710 177.688 176.094 -0.192 0.000 1.053 164 V CA 1.975 64.220 62.300 -0.092 0.000 1.027 164 V CB -0.277 31.520 31.823 -0.043 0.000 0.646 164 V HN 0.755 nan 8.190 nan 0.000 0.447 165 E N 0.076 120.160 120.200 -0.193 0.000 2.114 165 E HA -0.271 4.091 4.350 0.020 0.000 0.199 165 E C 2.254 178.283 176.600 -0.951 0.000 1.008 165 E CA 1.813 57.954 56.400 -0.431 0.000 0.810 165 E CB -0.280 29.226 29.700 -0.322 0.000 0.739 165 E HN 0.718 nan 8.360 nan 0.000 0.456 166 E N -0.461 119.199 120.200 -0.901 0.000 2.152 166 E HA -0.094 4.268 4.350 0.020 0.000 0.192 166 E C 1.926 178.273 176.600 -0.421 0.000 0.983 166 E CA 0.679 56.597 56.400 -0.804 0.000 0.818 166 E CB -0.020 29.171 29.700 -0.849 0.000 0.758 166 E HN 0.264 nan 8.360 nan 0.000 0.467 167 A N 0.546 123.021 122.820 -0.575 0.000 1.877 167 A HA -0.141 4.191 4.320 0.020 0.000 0.216 167 A C 2.376 179.631 177.584 -0.550 0.000 1.186 167 A CA 1.382 52.832 52.037 -0.979 0.000 0.620 167 A CB -0.742 17.901 19.000 -0.595 0.000 0.822 167 A HN 0.198 nan 8.150 nan 0.000 0.443 168 V N -1.555 118.185 119.914 -0.288 0.000 2.332 168 V HA -0.282 3.849 4.120 0.020 0.000 0.248 168 V C 2.419 178.580 176.094 0.112 0.000 1.055 168 V CA 1.851 64.104 62.300 -0.077 0.000 1.038 168 V CB -1.068 30.765 31.823 0.016 0.000 0.651 168 V HN 0.774 nan 8.190 nan 0.000 0.450 169 W N 0.271 121.546 121.300 -0.042 0.000 2.338 169 W HA -0.124 4.546 4.660 0.017 0.000 0.304 169 W C 2.710 179.279 176.519 0.083 0.000 1.212 169 W CA 1.268 58.662 57.345 0.082 0.000 1.264 169 W CB -1.516 28.070 29.460 0.209 0.000 1.142 169 W HN 0.289 nan 8.180 nan 0.000 0.512 170 A N -0.134 122.750 122.820 0.108 0.000 1.930 170 A HA -0.089 4.243 4.320 0.020 0.000 0.217 170 A C 2.204 179.660 177.584 -0.214 0.000 1.175 170 A CA 2.136 53.944 52.037 -0.382 0.000 0.627 170 A CB -0.943 17.461 19.000 -0.994 0.000 0.815 170 A HN 0.050 nan 8.150 nan 0.000 0.443 171 V N 0.305 120.116 119.914 -0.171 0.000 2.237 171 V HA -0.281 3.850 4.120 0.020 0.000 0.245 171 V C 2.316 178.400 176.094 -0.018 0.000 1.046 171 V CA 2.271 64.509 62.300 -0.104 0.000 1.007 171 V CB -1.033 30.727 31.823 -0.104 0.000 0.638 171 V HN 0.666 nan 8.190 nan 0.000 0.445 172 E N -0.060 120.158 120.200 0.029 0.000 2.219 172 E HA -0.224 4.138 4.350 0.020 0.000 0.198 172 E C 2.144 178.779 176.600 0.057 0.000 0.998 172 E CA 1.824 58.254 56.400 0.049 0.000 0.818 172 E CB -0.282 29.462 29.700 0.073 0.000 0.741 172 E HN 0.621 nan 8.360 nan 0.000 0.477 173 T N 0.878 115.481 114.554 0.081 0.000 2.894 173 T HA -0.000 4.362 4.350 0.020 0.000 0.258 173 T C 1.660 176.407 174.700 0.078 0.000 1.043 173 T CA 0.362 62.526 62.100 0.106 0.000 1.141 173 T CB 0.120 69.111 68.868 0.205 0.000 0.873 173 T HN 0.035 nan 8.240 nan 0.000 0.449 174 L N 1.851 123.101 121.223 0.043 0.000 2.240 174 L HA 0.144 4.496 4.340 0.020 0.000 0.211 174 L C 2.454 179.351 176.870 0.044 0.000 1.106 174 L CA 1.212 56.079 54.840 0.044 0.000 0.793 174 L CB -1.196 40.867 42.059 0.007 0.000 0.927 174 L HN 0.442 nan 8.230 nan 0.000 0.446 175 I N -2.501 118.088 120.570 0.031 0.000 2.454 175 I HA -0.144 4.038 4.170 0.020 0.000 0.254 175 I C 2.603 178.743 176.117 0.038 0.000 1.156 175 I CA 1.099 62.418 61.300 0.031 0.000 1.433 175 I CB -0.729 37.282 38.000 0.020 0.000 1.082 175 I HN 0.031 nan 8.210 nan 0.000 0.432 176 A N 2.433 125.278 122.820 0.042 0.000 1.958 176 A HA -0.267 4.064 4.320 0.020 0.000 0.221 176 A C 2.515 180.126 177.584 0.046 0.000 1.178 176 A CA 2.599 54.662 52.037 0.042 0.000 0.642 176 A CB -1.147 17.881 19.000 0.048 0.000 0.816 176 A HN 0.729 nan 8.150 nan 0.000 0.453 177 S N -1.580 114.154 115.700 0.056 0.000 2.547 177 S HA 0.254 4.736 4.470 0.020 0.000 0.235 177 S C 1.636 176.268 174.600 0.053 0.000 0.980 177 S CA 1.216 59.453 58.200 0.061 0.000 0.941 177 S CB -0.816 62.430 63.200 0.078 0.000 0.763 177 S HN 2.024 nan 8.310 nan 0.000 0.532 178 G N 0.833 109.660 108.800 0.046 0.000 2.189 178 G HA2 -0.312 3.659 3.960 0.020 0.000 0.267 178 G HA3 -0.312 3.659 3.960 0.020 0.000 0.267 178 G C 0.105 175.033 174.900 0.047 0.000 0.975 178 G CA 0.762 45.886 45.100 0.040 0.000 0.644 178 G HN 0.618 nan 8.290 nan 0.000 0.537 179 K N 0.503 120.940 120.400 0.061 0.000 2.109 179 K HA 0.484 4.816 4.320 0.020 0.000 0.243 179 K C -2.485 174.167 176.600 0.086 0.000 1.006 179 K CA -1.963 54.371 56.287 0.078 0.000 0.917 179 K CB 0.673 33.232 32.500 0.098 0.000 1.081 179 K HN -0.047 nan 8.250 nan 0.000 0.468 180 P HA 0.048 nan 4.420 nan 0.000 0.271 180 P C -1.233 176.166 177.300 0.166 0.000 1.220 180 P CA -0.117 63.040 63.100 0.096 0.000 0.768 180 P CB 0.601 32.322 31.700 0.035 0.000 0.848 181 V N 2.959 122.936 119.914 0.105 0.000 2.487 181 V HA 0.673 4.805 4.120 0.020 0.000 0.298 181 V C 0.081 176.218 176.094 0.071 0.000 1.028 181 V CA -0.844 61.521 62.300 0.107 0.000 0.860 181 V CB 1.664 33.508 31.823 0.036 0.000 0.991 181 V HN 0.602 nan 8.190 nan 0.000 0.427 182 A N 3.665 126.550 122.820 0.109 0.000 2.324 182 A HA 0.955 5.286 4.320 0.020 0.000 0.330 182 A C -0.021 177.540 177.584 -0.038 0.000 1.165 182 A CA -0.313 51.739 52.037 0.024 0.000 0.813 182 A CB 1.369 20.399 19.000 0.050 0.000 1.197 182 A HN 1.452 nan 8.150 nan 0.000 0.484 183 A N 1.944 124.714 122.820 -0.083 0.000 2.332 183 A HA 0.739 5.071 4.320 0.020 0.000 0.300 183 A C -0.090 177.433 177.584 -0.102 0.000 1.153 183 A CA -0.052 51.919 52.037 -0.111 0.000 0.764 183 A CB 0.738 19.644 19.000 -0.157 0.000 1.174 183 A HN 1.538 nan 8.150 nan 0.000 0.467 184 T N 0.765 115.279 114.554 -0.066 0.000 2.807 184 T HA 0.687 5.049 4.350 0.020 0.000 0.279 184 T C -0.139 174.549 174.700 -0.019 0.000 0.993 184 T CA -0.805 61.258 62.100 -0.063 0.000 0.970 184 T CB 0.951 69.770 68.868 -0.082 0.000 0.950 184 T HN 0.423 nan 8.240 nan 0.000 0.441 185 M N 2.595 122.162 119.600 -0.056 0.000 2.264 185 M HA 0.507 4.999 4.480 0.020 0.000 0.352 185 M C 0.349 176.565 176.300 -0.139 0.000 1.173 185 M CA -0.886 54.371 55.300 -0.072 0.000 1.075 185 M CB 1.223 33.774 32.600 -0.082 0.000 1.621 185 M HN 0.931 nan 8.290 nan 0.000 0.457 186 A N 5.984 128.635 122.820 -0.283 0.000 3.094 186 A HA 0.603 4.935 4.320 0.020 0.000 0.288 186 A C -0.084 177.229 177.584 -0.452 0.000 1.519 186 A CA -0.470 51.234 52.037 -0.555 0.000 1.227 186 A CB -0.718 17.595 19.000 -1.146 0.000 1.175 186 A HN 0.829 nan 8.150 nan 0.000 0.568 187 I N -2.705 117.799 120.570 -0.111 0.000 3.095 187 I HA 0.932 5.114 4.170 0.020 0.000 0.310 187 I C 0.232 176.433 176.117 0.140 0.000 1.196 187 I CA -1.109 60.223 61.300 0.053 0.000 0.985 187 I CB 1.933 39.907 38.000 -0.044 0.000 1.250 187 I HN 0.251 nan 8.210 nan 0.000 0.446 188 G N 1.690 110.523 108.800 0.055 0.000 2.795 188 G HA2 0.577 4.549 3.960 0.020 0.000 0.267 188 G HA3 0.577 4.549 3.960 0.020 0.000 0.267 188 G C -2.305 172.425 174.900 -0.283 0.000 1.362 188 G CA -1.486 43.330 45.100 -0.474 0.000 1.048 188 G HN 0.486 nan 8.290 nan 0.000 0.547 189 P HA -0.046 nan 4.420 nan 0.000 0.220 189 P C 1.179 178.411 177.300 -0.114 0.000 1.144 189 P CA 1.124 64.115 63.100 -0.181 0.000 0.800 189 P CB 0.270 31.863 31.700 -0.179 0.000 0.772 190 E N -1.072 119.065 120.200 -0.105 0.000 2.502 190 E HA 0.245 4.607 4.350 0.020 0.000 0.194 190 E C 0.881 177.464 176.600 -0.028 0.000 1.062 190 E CA 0.146 56.516 56.400 -0.050 0.000 0.867 190 E CB -0.096 29.588 29.700 -0.027 0.000 0.888 190 E HN 0.161 nan 8.360 nan 0.000 0.510 191 G N 2.131 110.909 108.800 -0.035 0.000 2.541 191 G HA2 -0.162 3.810 3.960 0.020 0.000 0.686 191 G HA3 -0.162 3.810 3.960 0.020 0.000 0.686 191 G C -0.834 174.052 174.900 -0.023 0.000 1.286 191 G CA -0.455 44.632 45.100 -0.023 0.000 0.894 191 G HN 0.179 nan 8.290 nan 0.000 0.575 192 D N -0.713 119.667 120.400 -0.033 0.000 2.414 192 D HA 0.349 5.001 4.640 0.020 0.000 0.259 192 D C 2.128 178.372 176.300 -0.093 0.000 1.269 192 D CA -0.384 53.567 54.000 -0.083 0.000 1.028 192 D CB 0.095 40.842 40.800 -0.089 0.000 1.093 192 D HN 0.479 nan 8.370 nan 0.000 0.545 193 L N -0.815 120.265 121.223 -0.239 0.000 2.187 193 L HA -0.176 4.176 4.340 0.020 0.000 0.213 193 L C 1.929 178.757 176.870 -0.071 0.000 1.100 193 L CA 1.078 55.781 54.840 -0.228 0.000 0.765 193 L CB -0.613 41.153 42.059 -0.489 0.000 0.904 193 L HN 0.410 nan 8.230 nan 0.000 0.437 194 H N -0.371 118.766 119.070 0.113 0.000 2.539 194 H HA 0.172 4.739 4.556 0.019 0.000 0.267 194 H C 1.660 177.022 175.328 0.058 0.000 0.982 194 H CA 0.681 56.795 56.048 0.110 0.000 1.146 194 H CB 0.481 30.322 29.762 0.131 0.000 1.382 194 H HN 0.400 nan 8.280 nan 0.000 0.577 195 G N 0.501 109.377 108.800 0.127 0.000 2.159 195 G HA2 -0.264 3.708 3.960 0.020 0.000 0.227 195 G HA3 -0.264 3.708 3.960 0.020 0.000 0.227 195 G C 0.110 175.044 174.900 0.057 0.000 0.986 195 G CA 0.221 45.367 45.100 0.077 0.000 0.651 195 G HN 0.214 nan 8.290 nan 0.000 0.523 196 V N 3.137 123.089 119.914 0.062 0.000 2.427 196 V HA 0.371 4.502 4.120 0.020 0.000 0.268 196 V C -0.806 175.293 176.094 0.007 0.000 1.046 196 V CA -1.187 61.135 62.300 0.036 0.000 0.970 196 V CB 0.885 32.733 31.823 0.042 0.000 1.001 196 V HN 0.292 nan 8.190 nan 0.000 0.476 197 P HA 0.117 nan 4.420 nan 0.000 0.270 197 P C -1.990 175.295 177.300 -0.026 0.000 1.223 197 P CA -1.342 61.748 63.100 -0.016 0.000 0.785 197 P CB 0.342 32.033 31.700 -0.015 0.000 0.923 198 P HA -0.172 nan 4.420 nan 0.000 0.218 198 P C 1.675 178.950 177.300 -0.041 0.000 1.149 198 P CA 1.825 64.898 63.100 -0.046 0.000 0.817 198 P CB -0.639 31.027 31.700 -0.057 0.000 0.785 199 G N 0.823 109.602 108.800 -0.035 0.000 2.446 199 G HA2 -0.247 3.725 3.960 0.020 0.000 0.217 199 G HA3 -0.247 3.725 3.960 0.020 0.000 0.217 199 G C 1.593 176.475 174.900 -0.029 0.000 1.168 199 G CA 0.660 45.741 45.100 -0.032 0.000 0.771 199 G HN 0.293 nan 8.290 nan 0.000 0.551 200 E N 0.574 120.760 120.200 -0.023 0.000 2.077 200 E HA -0.042 4.320 4.350 0.020 0.000 0.193 200 E C 2.981 179.566 176.600 -0.025 0.000 0.989 200 E CA 0.680 57.068 56.400 -0.019 0.000 0.800 200 E CB -0.219 29.475 29.700 -0.009 0.000 0.746 200 E HN 0.397 nan 8.360 nan 0.000 0.452 201 A N 1.739 124.541 122.820 -0.030 0.000 1.917 201 A HA -0.202 4.130 4.320 0.020 0.000 0.219 201 A C 2.428 179.980 177.584 -0.052 0.000 1.182 201 A CA 1.928 53.940 52.037 -0.042 0.000 0.633 201 A CB -0.705 18.265 19.000 -0.050 0.000 0.819 201 A HN 0.305 nan 8.150 nan 0.000 0.448 202 A N -0.719 122.071 122.820 -0.050 0.000 1.902 202 A HA 0.019 4.351 4.320 0.020 0.000 0.217 202 A C 2.258 179.811 177.584 -0.050 0.000 1.181 202 A CA 1.807 53.812 52.037 -0.054 0.000 0.623 202 A CB -0.920 18.050 19.000 -0.051 0.000 0.818 202 A HN 0.377 nan 8.150 nan 0.000 0.443 203 V N 0.054 119.943 119.914 -0.040 0.000 2.223 203 V HA -0.294 3.838 4.120 0.020 0.000 0.244 203 V C 2.576 178.650 176.094 -0.033 0.000 1.045 203 V CA 2.336 64.615 62.300 -0.035 0.000 1.000 203 V CB -0.876 30.931 31.823 -0.026 0.000 0.635 203 V HN 0.559 nan 8.190 nan 0.000 0.445 204 R N -0.361 120.122 120.500 -0.028 0.000 2.154 204 R HA -0.177 4.175 4.340 0.020 0.000 0.248 204 R C 2.190 178.469 176.300 -0.035 0.000 1.155 204 R CA 1.451 57.538 56.100 -0.022 0.000 0.979 204 R CB -0.491 29.799 30.300 -0.017 0.000 0.869 204 R HN 0.449 nan 8.270 nan 0.000 0.452 205 L N 0.113 121.304 121.223 -0.055 0.000 2.109 205 L HA -0.113 4.239 4.340 0.020 0.000 0.207 205 L C 2.483 179.317 176.870 -0.061 0.000 1.086 205 L CA 0.826 55.622 54.840 -0.073 0.000 0.760 205 L CB -0.422 41.582 42.059 -0.092 0.000 0.910 205 L HN 0.142 nan 8.230 nan 0.000 0.437 206 V N -3.058 116.824 119.914 -0.054 0.000 2.488 206 V HA -0.140 3.991 4.120 0.020 0.000 0.246 206 V C 2.116 178.186 176.094 -0.039 0.000 1.046 206 V CA 1.116 63.384 62.300 -0.052 0.000 1.053 206 V CB -0.696 31.092 31.823 -0.058 0.000 0.679 206 V HN 0.319 nan 8.190 nan 0.000 0.458 207 K N 1.074 121.455 120.400 -0.030 0.000 2.519 207 K HA 0.125 4.457 4.320 0.020 0.000 0.196 207 K C 1.853 178.446 176.600 -0.012 0.000 1.041 207 K CA 1.151 57.427 56.287 -0.019 0.000 0.954 207 K CB -0.204 32.289 32.500 -0.011 0.000 0.774 207 K HN 0.663 nan 8.250 nan 0.000 0.480 208 A N -0.504 122.306 122.820 -0.016 0.000 2.343 208 A HA 0.322 4.654 4.320 0.020 0.000 0.223 208 A C 1.353 178.930 177.584 -0.012 0.000 1.214 208 A CA 0.689 52.722 52.037 -0.007 0.000 0.900 208 A CB 0.518 19.515 19.000 -0.005 0.000 0.942 208 A HN 0.340 nan 8.150 nan 0.000 0.507 209 G N -1.442 107.345 108.800 -0.021 0.000 2.705 209 G HA2 0.227 4.199 3.960 0.020 0.000 0.193 209 G HA3 0.227 4.199 3.960 0.020 0.000 0.193 209 G C 0.550 175.436 174.900 -0.023 0.000 1.015 209 G CA -0.063 45.027 45.100 -0.017 0.000 0.743 209 G HN 1.414 nan 8.290 nan 0.000 0.476 210 A N 0.909 123.707 122.820 -0.037 0.000 2.546 210 A HA 0.579 4.910 4.320 0.020 0.000 0.243 210 A C 1.323 178.882 177.584 -0.042 0.000 1.063 210 A CA 1.470 53.484 52.037 -0.039 0.000 0.757 210 A CB 0.337 19.301 19.000 -0.061 0.000 0.991 210 A HN 0.946 nan 8.150 nan 0.000 0.503 211 S N 1.286 116.971 115.700 -0.025 0.000 2.524 211 S HA 0.299 4.781 4.470 0.020 0.000 0.215 211 S C 0.230 174.816 174.600 -0.023 0.000 0.986 211 S CA 0.207 58.382 58.200 -0.041 0.000 0.911 211 S CB -0.173 63.028 63.200 0.002 0.000 0.805 211 S HN 0.632 nan 8.310 nan 0.000 0.501 212 I N 2.328 122.894 120.570 -0.007 0.000 2.534 212 I HA 0.470 4.652 4.170 0.020 0.000 0.288 212 I C -1.405 174.680 176.117 -0.053 0.000 1.077 212 I CA -1.066 60.237 61.300 0.005 0.000 1.051 212 I CB 2.052 40.056 38.000 0.006 0.000 1.234 212 I HN 0.021 nan 8.210 nan 0.000 0.425 213 I N 2.715 123.249 120.570 -0.060 0.000 2.608 213 I HA 1.065 5.247 4.170 0.020 0.000 0.295 213 I C -0.010 176.057 176.117 -0.083 0.000 1.049 213 I CA -0.070 61.183 61.300 -0.079 0.000 1.063 213 I CB 1.982 39.938 38.000 -0.073 0.000 1.248 213 I HN 0.621 nan 8.210 nan 0.000 0.424 214 G N 2.807 111.550 108.800 -0.096 0.000 2.694 214 G HA2 0.662 4.634 3.960 0.020 0.000 0.246 214 G HA3 0.662 4.634 3.960 0.020 0.000 0.246 214 G C -1.836 173.016 174.900 -0.080 0.000 1.205 214 G CA -0.429 44.619 45.100 -0.088 0.000 0.891 214 G HN 0.794 nan 8.290 nan 0.000 0.515 215 V N 1.499 121.367 119.914 -0.076 0.000 3.049 215 V HA 0.779 4.911 4.120 0.020 0.000 0.309 215 V C -1.698 174.349 176.094 -0.078 0.000 1.148 215 V CA -0.608 61.653 62.300 -0.066 0.000 0.990 215 V CB 2.201 33.998 31.823 -0.044 0.000 1.039 215 V HN 1.258 nan 8.190 nan 0.000 0.430 216 N N 3.926 122.579 118.700 -0.079 0.000 2.405 216 N HA 0.399 5.151 4.740 0.020 0.000 0.274 216 N C -0.568 174.889 175.510 -0.087 0.000 1.170 216 N CA 0.371 53.362 53.050 -0.097 0.000 0.848 216 N CB 1.600 40.032 38.487 -0.092 0.000 1.629 216 N HN 1.133 nan 8.380 nan 0.000 0.481 217 C N 0.653 119.874 119.300 -0.132 0.000 0.168 217 C HA -0.222 4.250 4.460 0.020 0.000 0.017 217 C C 1.497 176.417 174.990 -0.117 0.000 0.171 217 C CA 1.748 60.676 59.018 -0.149 0.000 0.499 217 C CB -1.933 25.850 27.740 0.071 0.000 3.212 217 C HN 1.276 nan 8.230 nan 0.000 1.118 218 H N -1.941 116.837 119.070 -0.488 0.000 5.008 218 H HA -0.225 4.343 4.556 0.021 0.000 0.076 218 H C 0.043 174.775 175.328 -0.994 0.000 0.562 218 H CA 2.823 58.478 56.048 -0.654 0.000 1.089 218 H CB -1.481 27.970 29.762 -0.519 0.000 0.500 218 H HN 0.667 nan 8.280 nan 0.000 0.725 219 F N 0.780 120.648 119.950 -0.136 0.000 2.620 219 F HA 0.372 4.910 4.527 0.019 0.000 0.320 219 F C 0.348 176.040 175.800 -0.179 0.000 1.069 219 F CA -0.804 57.122 58.000 -0.123 0.000 0.953 219 F CB 1.079 40.046 39.000 -0.055 0.000 1.322 219 F HN 0.046 nan 8.300 nan 0.000 0.479 220 D N 0.709 121.146 120.400 0.061 0.000 2.369 220 D HA 0.149 4.801 4.640 0.020 0.000 0.241 220 D C -2.220 174.011 176.300 -0.114 0.000 1.271 220 D CA -1.450 52.495 54.000 -0.091 0.000 0.942 220 D CB -0.061 40.683 40.800 -0.094 0.000 1.129 220 D HN 0.130 nan 8.370 nan 0.000 0.476 221 P HA -0.149 nan 4.420 nan 0.000 0.215 221 P C 1.168 178.447 177.300 -0.035 0.000 1.153 221 P CA 1.743 64.690 63.100 -0.255 0.000 0.853 221 P CB -0.023 31.431 31.700 -0.409 0.000 0.788 222 T N -0.412 114.136 114.554 -0.009 0.000 2.674 222 T HA -0.123 4.239 4.350 0.020 0.000 0.265 222 T C 1.780 176.488 174.700 0.013 0.000 1.039 222 T CA 1.231 63.354 62.100 0.038 0.000 1.150 222 T CB -0.964 67.936 68.868 0.053 0.000 0.864 222 T HN 0.071 nan 8.240 nan 0.000 0.427 223 I N 1.079 121.646 120.570 -0.004 0.000 2.315 223 I HA -0.152 4.030 4.170 0.020 0.000 0.248 223 I C 2.694 178.750 176.117 -0.101 0.000 1.117 223 I CA 0.797 62.052 61.300 -0.075 0.000 1.404 223 I CB -0.349 37.590 38.000 -0.102 0.000 1.071 223 I HN 0.179 nan 8.210 nan 0.000 0.419 224 S N 0.942 116.622 115.700 -0.032 0.000 2.370 224 S HA -0.133 4.349 4.470 0.020 0.000 0.226 224 S C 1.974 176.568 174.600 -0.009 0.000 1.033 224 S CA 1.279 59.467 58.200 -0.020 0.000 1.011 224 S CB -0.336 62.856 63.200 -0.012 0.000 0.852 224 S HN 0.369 nan 8.310 nan 0.000 0.457 225 L N 0.896 122.138 121.223 0.031 0.000 2.201 225 L HA -0.074 4.278 4.340 0.020 0.000 0.212 225 L C 2.299 179.169 176.870 0.000 0.000 1.105 225 L CA 1.025 55.893 54.840 0.046 0.000 0.775 225 L CB -0.418 41.697 42.059 0.093 0.000 0.913 225 L HN 0.279 nan 8.230 nan 0.000 0.440 226 K N -0.533 119.850 120.400 -0.028 0.000 2.097 226 K HA -0.095 4.236 4.320 0.020 0.000 0.205 226 K C 2.068 178.627 176.600 -0.068 0.000 1.050 226 K CA 1.584 57.842 56.287 -0.049 0.000 0.938 226 K CB -0.167 32.290 32.500 -0.072 0.000 0.718 226 K HN 0.256 nan 8.250 nan 0.000 0.442 227 T N 1.028 115.528 114.554 -0.089 0.000 2.737 227 T HA -0.099 4.263 4.350 0.020 0.000 0.265 227 T C 2.031 176.695 174.700 -0.060 0.000 1.038 227 T CA 1.152 63.196 62.100 -0.095 0.000 1.144 227 T CB -0.186 68.614 68.868 -0.114 0.000 0.866 227 T HN -0.065 nan 8.240 nan 0.000 0.434 228 V N 1.745 121.634 119.914 -0.041 0.000 2.407 228 V HA -0.173 3.959 4.120 0.020 0.000 0.248 228 V C 2.484 178.560 176.094 -0.030 0.000 1.055 228 V CA 1.650 63.932 62.300 -0.029 0.000 1.049 228 V CB -0.572 31.246 31.823 -0.008 0.000 0.662 228 V HN 0.457 nan 8.190 nan 0.000 0.455 229 K N 0.062 120.446 120.400 -0.028 0.000 2.057 229 K HA -0.138 4.193 4.320 0.020 0.000 0.207 229 K C 2.089 178.670 176.600 -0.033 0.000 1.049 229 K CA 1.486 57.756 56.287 -0.027 0.000 0.931 229 K CB -0.192 32.294 32.500 -0.023 0.000 0.714 229 K HN 0.406 nan 8.250 nan 0.000 0.440 230 L N 0.409 121.609 121.223 -0.039 0.000 2.141 230 L HA -0.128 4.224 4.340 0.020 0.000 0.209 230 L C 2.531 179.377 176.870 -0.039 0.000 1.094 230 L CA 0.975 55.791 54.840 -0.040 0.000 0.763 230 L CB -0.234 41.796 42.059 -0.048 0.000 0.908 230 L HN 0.292 nan 8.230 nan 0.000 0.437 231 M N -0.574 119.001 119.600 -0.042 0.000 2.156 231 M HA -0.195 4.297 4.480 0.020 0.000 0.264 231 M C 2.368 178.643 176.300 -0.040 0.000 1.067 231 M CA 1.526 56.800 55.300 -0.043 0.000 1.131 231 M CB -0.337 32.235 32.600 -0.047 0.000 1.368 231 M HN 0.122 nan 8.290 nan 0.000 0.416 232 K N 1.124 121.501 120.400 -0.038 0.000 2.032 232 K HA -0.196 4.136 4.320 0.020 0.000 0.209 232 K C 1.599 178.178 176.600 -0.035 0.000 1.048 232 K CA 1.765 58.030 56.287 -0.037 0.000 0.927 232 K CB -0.020 32.459 32.500 -0.035 0.000 0.712 232 K HN 0.374 nan 8.250 nan 0.000 0.441 233 E N -0.659 119.522 120.200 -0.032 0.000 2.150 233 E HA -0.117 4.245 4.350 0.020 0.000 0.193 233 E C 1.980 178.563 176.600 -0.028 0.000 0.985 233 E CA 0.878 57.260 56.400 -0.029 0.000 0.814 233 E CB -0.113 29.572 29.700 -0.026 0.000 0.752 233 E HN 0.555 nan 8.360 nan 0.000 0.466 234 G N 1.440 110.222 108.800 -0.030 0.000 2.402 234 G HA2 -0.216 3.756 3.960 0.020 0.000 0.216 234 G HA3 -0.216 3.756 3.960 0.020 0.000 0.216 234 G C 1.587 176.469 174.900 -0.030 0.000 1.162 234 G CA 0.360 45.443 45.100 -0.029 0.000 0.777 234 G HN 0.071 nan 8.290 nan 0.000 0.539 235 L N 0.162 121.364 121.223 -0.035 0.000 2.017 235 L HA -0.070 4.281 4.340 0.020 0.000 0.208 235 L C 2.935 179.784 176.870 -0.035 0.000 1.073 235 L CA 1.367 56.184 54.840 -0.038 0.000 0.745 235 L CB -0.554 41.478 42.059 -0.046 0.000 0.894 235 L HN 0.312 nan 8.230 nan 0.000 0.432 236 E N 0.409 120.589 120.200 -0.033 0.000 2.070 236 E HA -0.249 4.113 4.350 0.020 0.000 0.197 236 E C 2.133 178.717 176.600 -0.026 0.000 1.004 236 E CA 1.333 57.715 56.400 -0.030 0.000 0.805 236 E CB -0.236 29.447 29.700 -0.028 0.000 0.744 236 E HN 0.506 nan 8.360 nan 0.000 0.451 237 A N 0.731 123.537 122.820 -0.024 0.000 2.209 237 A HA 0.104 4.436 4.320 0.020 0.000 0.212 237 A C 2.004 179.576 177.584 -0.019 0.000 1.158 237 A CA 1.146 53.172 52.037 -0.020 0.000 0.742 237 A CB -0.115 18.874 19.000 -0.018 0.000 0.790 237 A HN 0.244 nan 8.150 nan 0.000 0.472 238 A N -1.952 120.855 122.820 -0.023 0.000 2.430 238 A HA 0.350 4.682 4.320 0.020 0.000 0.243 238 A C 0.943 178.513 177.584 -0.023 0.000 1.254 238 A CA 0.488 52.512 52.037 -0.022 0.000 0.914 238 A CB -0.002 18.984 19.000 -0.024 0.000 0.998 238 A HN 0.322 nan 8.150 nan 0.000 0.515 239 Q N -1.375 118.410 119.800 -0.025 0.000 2.406 239 Q HA -0.194 4.158 4.340 0.020 0.000 0.236 239 Q C -0.057 175.924 176.000 -0.031 0.000 0.799 239 Q CA 0.852 56.640 55.803 -0.025 0.000 1.286 239 Q CB -1.759 26.966 28.738 -0.021 0.000 1.615 239 Q HN 0.497 nan 8.270 nan 0.000 0.621 240 L N 0.023 121.225 121.223 -0.036 0.000 2.400 240 L HA 0.579 4.931 4.340 0.020 0.000 0.264 240 L C 0.486 177.322 176.870 -0.056 0.000 1.061 240 L CA 0.081 54.895 54.840 -0.045 0.000 0.799 240 L CB 1.382 43.415 42.059 -0.044 0.000 1.240 240 L HN -0.122 nan 8.230 nan 0.000 0.461 241 K N 0.425 120.781 120.400 -0.073 0.000 2.532 241 K HA 0.830 5.162 4.320 0.020 0.000 0.265 241 K C -1.624 174.891 176.600 -0.142 0.000 0.948 241 K CA -0.541 55.688 56.287 -0.097 0.000 0.842 241 K CB 2.511 34.953 32.500 -0.095 0.000 1.392 241 K HN 0.727 nan 8.250 nan 0.000 0.436 242 A N 1.326 124.041 122.820 -0.174 0.000 2.597 242 A HA 0.477 4.809 4.320 0.020 0.000 0.292 242 A C -1.501 175.949 177.584 -0.224 0.000 1.057 242 A CA -0.779 51.108 52.037 -0.251 0.000 0.674 242 A CB 0.685 19.596 19.000 -0.148 0.000 1.278 242 A HN 0.675 nan 8.150 nan 0.000 0.416 243 H N 0.491 119.536 119.070 -0.042 0.000 2.707 243 H HA 0.412 4.977 4.556 0.015 0.000 0.359 243 H C -0.281 175.023 175.328 -0.039 0.000 1.113 243 H CA 0.447 56.474 56.048 -0.035 0.000 1.422 243 H CB 0.544 30.290 29.762 -0.027 0.000 1.443 243 H HN 0.480 nan 8.280 nan 0.000 0.591 244 L N 3.236 124.516 121.223 0.095 0.000 2.325 244 L HA 0.437 4.789 4.340 0.020 0.000 0.279 244 L C 0.409 177.303 176.870 0.040 0.000 1.054 244 L CA -0.304 54.554 54.840 0.030 0.000 0.804 244 L CB 1.109 43.173 42.059 0.007 0.000 1.200 244 L HN 0.401 nan 8.230 nan 0.000 0.436 245 M N 2.811 122.402 119.600 -0.016 0.000 2.501 245 M HA 0.587 5.079 4.480 0.020 0.000 0.293 245 M C -1.457 174.815 176.300 -0.046 0.000 1.192 245 M CA -0.258 55.010 55.300 -0.053 0.000 0.886 245 M CB 2.416 34.839 32.600 -0.295 0.000 1.710 245 M HN 0.646 nan 8.290 nan 0.000 0.457 246 S N 3.449 119.156 115.700 0.013 0.000 2.572 246 S HA 0.549 5.031 4.470 0.020 0.000 0.274 246 S C -1.473 173.140 174.600 0.020 0.000 1.150 246 S CA -0.763 57.458 58.200 0.034 0.000 0.944 246 S CB 1.915 65.203 63.200 0.146 0.000 1.071 246 S HN 0.803 nan 8.310 nan 0.000 0.479 247 Q N 1.990 121.731 119.800 -0.100 0.000 3.484 247 Q HA 0.329 4.681 4.340 0.020 0.000 0.255 247 Q C -2.811 173.012 176.000 -0.294 0.000 0.909 247 Q CA -1.448 54.206 55.803 -0.248 0.000 0.774 247 Q CB 2.138 30.734 28.738 -0.235 0.000 1.431 247 Q HN 0.559 nan 8.270 nan 0.000 0.423 248 P HA 0.164 nan 4.420 nan 0.000 0.277 248 P C -0.006 177.149 177.300 -0.242 0.000 1.271 248 P CA -0.439 62.504 63.100 -0.262 0.000 0.795 248 P CB 1.350 32.863 31.700 -0.311 0.000 1.101 249 L N -0.021 121.055 121.223 -0.246 0.000 2.464 249 L HA 0.242 4.594 4.340 0.020 0.000 0.264 249 L C 1.658 178.376 176.870 -0.252 0.000 1.199 249 L CA -0.366 54.302 54.840 -0.287 0.000 0.818 249 L CB 0.088 41.913 42.059 -0.391 0.000 1.102 249 L HN 0.407 nan 8.230 nan 0.000 0.473 250 A N 1.586 124.100 122.820 -0.509 0.000 2.415 250 A HA 0.226 4.557 4.320 0.020 0.000 0.248 250 A C -0.385 176.723 177.584 -0.795 0.000 1.299 250 A CA 0.011 51.480 52.037 -0.947 0.000 0.899 250 A CB -0.357 17.742 19.000 -1.501 0.000 0.997 250 A HN 0.517 nan 8.150 nan 0.000 0.506 251 Y N 0.075 120.198 120.300 -0.295 0.000 2.360 251 Y HA 0.370 4.932 4.550 0.020 0.000 0.337 251 Y C 0.591 176.405 175.900 -0.144 0.000 1.039 251 Y CA -1.268 56.751 58.100 -0.135 0.000 1.109 251 Y CB 0.639 39.095 38.460 -0.006 0.000 1.201 251 Y HN 0.259 nan 8.280 nan 0.000 0.458 252 H N 1.930 121.077 119.070 0.129 0.000 2.803 252 H HA 0.139 4.707 4.556 0.020 0.000 0.330 252 H C 0.181 175.580 175.328 0.118 0.000 1.057 252 H CA 0.810 56.912 56.048 0.089 0.000 1.458 252 H CB 0.943 30.754 29.762 0.081 0.000 1.470 252 H HN 0.730 nan 8.280 nan 0.000 0.560 253 T N 0.307 114.979 114.554 0.196 0.000 3.741 253 T HA 0.133 4.495 4.350 0.020 0.000 0.242 253 T C -1.971 172.837 174.700 0.180 0.000 1.042 253 T CA -1.186 61.022 62.100 0.179 0.000 1.278 253 T CB 0.740 69.699 68.868 0.152 0.000 0.994 253 T HN 0.377 nan 8.240 nan 0.000 0.594 254 P HA -0.027 nan 4.420 nan 0.000 0.226 254 P C 0.398 177.766 177.300 0.113 0.000 1.153 254 P CA 0.954 64.132 63.100 0.129 0.000 0.777 254 P CB 0.119 31.885 31.700 0.110 0.000 0.794 255 D N -0.719 119.750 120.400 0.115 0.000 2.349 255 D HA 0.167 4.819 4.640 0.020 0.000 0.214 255 D C 0.788 177.150 176.300 0.103 0.000 1.063 255 D CA -0.285 53.772 54.000 0.095 0.000 0.847 255 D CB -0.598 40.250 40.800 0.079 0.000 0.933 255 D HN 0.047 nan 8.370 nan 0.000 0.513 256 A N 1.044 123.948 122.820 0.140 0.000 2.407 256 A HA 0.374 4.706 4.320 0.020 0.000 0.248 256 A C 0.678 178.378 177.584 0.193 0.000 1.082 256 A CA -0.591 51.533 52.037 0.144 0.000 0.785 256 A CB 0.104 19.185 19.000 0.134 0.000 1.020 256 A HN 0.431 nan 8.150 nan 0.000 0.489 257 N N 0.700 119.487 118.700 0.146 0.000 2.495 257 N HA 0.191 4.943 4.740 0.020 0.000 0.294 257 N C 0.719 176.380 175.510 0.251 0.000 1.276 257 N CA -0.318 52.821 53.050 0.149 0.000 0.973 257 N CB 0.488 39.024 38.487 0.081 0.000 1.143 257 N HN 0.656 nan 8.380 nan 0.000 0.589 258 K N -0.998 119.519 120.400 0.196 0.000 2.520 258 K HA -0.143 4.189 4.320 0.020 0.000 0.197 258 K C 0.986 177.765 176.600 0.298 0.000 1.043 258 K CA 1.161 57.608 56.287 0.266 0.000 0.944 258 K CB -0.061 32.513 32.500 0.123 0.000 0.770 258 K HN 0.464 nan 8.250 nan 0.000 0.480 259 Q N 0.766 120.647 119.800 0.136 0.000 2.432 259 Q HA 0.105 4.457 4.340 0.020 0.000 0.205 259 Q C 0.887 176.755 176.000 -0.220 0.000 0.945 259 Q CA 0.982 56.787 55.803 0.003 0.000 0.924 259 Q CB 0.524 29.234 28.738 -0.046 0.000 1.016 259 Q HN 0.590 nan 8.270 nan 0.000 0.503 260 G N 0.881 109.474 108.800 -0.346 0.000 2.710 260 G HA2 -0.276 3.696 3.960 0.020 0.000 0.668 260 G HA3 -0.276 3.696 3.960 0.020 0.000 0.668 260 G C 0.333 174.980 174.900 -0.422 0.000 1.320 260 G CA -0.269 44.315 45.100 -0.861 0.000 0.860 260 G HN 0.350 nan 8.290 nan 0.000 0.538 261 F N -0.727 118.839 119.950 -0.641 0.000 2.408 261 F HA 0.169 4.708 4.527 0.020 0.000 0.300 261 F C 2.338 177.902 175.800 -0.393 0.000 1.090 261 F CA 1.051 58.835 58.000 -0.360 0.000 1.427 261 F CB -0.261 38.615 39.000 -0.206 0.000 1.070 261 F HN 0.299 nan 8.300 nan 0.000 0.549 262 I N 1.483 121.575 120.570 -0.797 0.000 2.335 262 I HA -0.261 3.920 4.170 0.020 0.000 0.251 262 I C 1.402 177.174 176.117 -0.575 0.000 1.129 262 I CA 1.369 61.903 61.300 -1.277 0.000 1.402 262 I CB -0.562 36.798 38.000 -1.066 0.000 1.069 262 I HN 0.124 nan 8.210 nan 0.000 0.424 263 D N 0.615 120.816 120.400 -0.332 0.000 2.347 263 D HA 0.110 4.762 4.640 0.020 0.000 0.215 263 D C 0.752 177.004 176.300 -0.081 0.000 0.976 263 D CA 0.426 54.330 54.000 -0.160 0.000 0.884 263 D CB -0.012 40.721 40.800 -0.112 0.000 0.915 263 D HN 0.201 nan 8.370 nan 0.000 0.526 264 L N 1.036 122.214 121.223 -0.073 0.000 2.426 264 L HA 0.094 4.446 4.340 0.020 0.000 0.271 264 L C -1.099 175.783 176.870 0.020 0.000 1.169 264 L CA -1.401 53.437 54.840 -0.003 0.000 0.836 264 L CB 0.698 42.776 42.059 0.031 0.000 1.112 264 L HN -0.198 nan 8.230 nan 0.000 0.465 265 P HA -0.189 nan 4.420 nan 0.000 0.217 265 P C 0.650 177.976 177.300 0.043 0.000 1.148 265 P CA 1.206 64.328 63.100 0.037 0.000 0.828 265 P CB 0.257 31.978 31.700 0.035 0.000 0.783 266 E N -2.109 118.116 120.200 0.042 0.000 2.481 266 E HA 0.016 4.378 4.350 0.020 0.000 0.195 266 E C 0.384 176.975 176.600 -0.015 0.000 1.047 266 E CA -0.121 56.295 56.400 0.026 0.000 0.867 266 E CB -0.644 29.073 29.700 0.028 0.000 0.858 266 E HN 0.263 nan 8.360 nan 0.000 0.513 267 F N 2.605 122.454 119.950 -0.168 0.000 2.495 267 F HA 0.183 4.721 4.527 0.019 0.000 0.365 267 F C -1.627 174.009 175.800 -0.273 0.000 1.090 267 F CA -1.851 55.979 58.000 -0.282 0.000 1.235 267 F CB 1.113 39.852 39.000 -0.435 0.000 1.119 267 F HN -0.086 nan 8.300 nan 0.000 0.562 268 P HA 0.155 nan 4.420 nan 0.000 0.291 268 P C 0.272 177.139 177.300 -0.721 0.000 1.388 268 P CA 0.368 62.662 63.100 -1.344 0.000 1.061 268 P CB 0.022 30.605 31.700 -1.862 0.000 1.534 269 F N -0.224 119.576 119.950 -0.249 0.000 2.695 269 F HA 0.422 4.961 4.527 0.020 0.000 0.303 269 F C 1.684 177.438 175.800 -0.077 0.000 1.091 269 F CA -0.075 57.837 58.000 -0.147 0.000 1.300 269 F CB 0.599 39.518 39.000 -0.135 0.000 1.071 269 F HN -0.024 nan 8.300 nan 0.000 0.578 270 G N -0.120 108.722 108.800 0.070 0.000 4.238 270 G HA2 0.255 4.227 3.960 0.020 0.000 0.292 270 G HA3 0.255 4.227 3.960 0.020 0.000 0.292 270 G C 0.772 175.694 174.900 0.037 0.000 1.036 270 G CA -0.118 45.022 45.100 0.065 0.000 0.812 270 G HN 0.233 nan 8.290 nan 0.000 0.489 271 L N -0.221 120.996 121.223 -0.009 0.000 2.554 271 L HA 0.151 4.503 4.340 0.020 0.000 0.226 271 L C 2.349 179.268 176.870 0.083 0.000 1.137 271 L CA 0.132 54.922 54.840 -0.085 0.000 0.863 271 L CB 0.083 41.860 42.059 -0.470 0.000 0.985 271 L HN 0.091 nan 8.230 nan 0.000 0.451 272 E N 0.987 121.280 120.200 0.154 0.000 2.086 272 E HA -0.235 4.127 4.350 0.020 0.000 0.205 272 E C -0.512 176.217 176.600 0.215 0.000 1.027 272 E CA 2.055 58.585 56.400 0.217 0.000 0.830 272 E CB -1.278 28.515 29.700 0.156 0.000 0.751 272 E HN 0.411 nan 8.360 nan 0.000 0.456 273 P HA -0.147 nan 4.420 nan 0.000 0.221 273 P C 0.455 177.864 177.300 0.182 0.000 1.145 273 P CA 1.318 64.506 63.100 0.147 0.000 0.795 273 P CB 0.057 31.821 31.700 0.107 0.000 0.775 274 R N -0.491 120.157 120.500 0.246 0.000 2.275 274 R HA 0.117 4.469 4.340 0.020 0.000 0.199 274 R C 0.646 177.195 176.300 0.414 0.000 0.989 274 R CA -0.112 56.184 56.100 0.327 0.000 1.016 274 R CB -0.382 30.118 30.300 0.333 0.000 0.918 274 R HN 0.039 nan 8.270 nan 0.000 0.473 275 V N 2.503 122.643 119.914 0.376 0.000 2.644 275 V HA -0.049 4.082 4.120 0.020 0.000 0.305 275 V C 0.803 176.976 176.094 0.133 0.000 1.053 275 V CA -0.183 62.222 62.300 0.175 0.000 1.186 275 V CB 0.405 32.342 31.823 0.190 0.000 0.895 275 V HN 0.293 nan 8.190 nan 0.000 0.490 276 A N 4.978 127.734 122.820 -0.108 0.000 2.445 276 A HA 0.513 4.844 4.320 0.020 0.000 0.242 276 A C 0.812 178.447 177.584 0.086 0.000 1.075 276 A CA 0.213 52.205 52.037 -0.077 0.000 0.777 276 A CB 0.110 18.830 19.000 -0.467 0.000 1.013 276 A HN 1.058 nan 8.150 nan 0.000 0.493 277 T N -0.554 114.083 114.554 0.138 0.000 2.788 277 T HA 0.333 4.694 4.350 0.020 0.000 0.280 277 T C 1.314 175.978 174.700 -0.059 0.000 0.984 277 T CA -0.013 62.150 62.100 0.104 0.000 0.972 277 T CB 0.623 69.592 68.868 0.168 0.000 1.039 277 T HN 0.756 nan 8.240 nan 0.000 0.530 278 R N -0.484 119.822 120.500 -0.324 0.000 2.152 278 R HA -0.062 4.290 4.340 0.020 0.000 0.232 278 R C 1.643 177.697 176.300 -0.410 0.000 1.117 278 R CA 1.267 57.083 56.100 -0.474 0.000 0.981 278 R CB -0.703 29.161 30.300 -0.727 0.000 0.870 278 R HN 0.800 nan 8.270 nan 0.000 0.451 279 W N 1.912 123.289 121.300 0.129 0.000 2.418 279 W HA -0.014 4.658 4.660 0.020 0.000 0.292 279 W C 1.675 178.279 176.519 0.142 0.000 1.213 279 W CA 0.260 57.699 57.345 0.157 0.000 1.283 279 W CB -0.192 29.392 29.460 0.207 0.000 1.119 279 W HN 0.029 nan 8.180 nan 0.000 0.542 280 D N 0.643 121.200 120.400 0.260 0.000 2.117 280 D HA -0.164 4.487 4.640 0.020 0.000 0.197 280 D C 2.113 178.490 176.300 0.129 0.000 0.987 280 D CA 1.290 55.406 54.000 0.193 0.000 0.829 280 D CB -0.350 40.540 40.800 0.149 0.000 0.961 280 D HN 0.050 nan 8.370 nan 0.000 0.460 281 I N 1.088 121.689 120.570 0.052 0.000 2.353 281 I HA -0.157 4.024 4.170 0.020 0.000 0.248 281 I C 2.293 178.533 176.117 0.205 0.000 1.119 281 I CA 0.928 62.296 61.300 0.113 0.000 1.417 281 I CB -1.007 36.970 38.000 -0.038 0.000 1.078 281 I HN 0.095 nan 8.210 nan 0.000 0.421 282 Q N 0.575 120.468 119.800 0.155 0.000 2.124 282 Q HA -0.246 4.106 4.340 0.020 0.000 0.202 282 Q C 2.225 178.322 176.000 0.163 0.000 0.977 282 Q CA 1.486 57.388 55.803 0.165 0.000 0.850 282 Q CB -0.173 28.710 28.738 0.242 0.000 0.901 282 Q HN 0.470 nan 8.270 nan 0.000 0.429 283 K N 0.352 120.872 120.400 0.200 0.000 2.057 283 K HA -0.223 4.109 4.320 0.020 0.000 0.207 283 K C 2.124 178.823 176.600 0.165 0.000 1.049 283 K CA 1.224 57.615 56.287 0.175 0.000 0.931 283 K CB -0.244 32.368 32.500 0.187 0.000 0.714 283 K HN 0.174 nan 8.250 nan 0.000 0.440 284 Y N 0.962 121.308 120.300 0.077 0.000 2.128 284 Y HA -0.189 4.372 4.550 0.019 0.000 0.284 284 Y C 1.969 177.917 175.900 0.080 0.000 1.154 284 Y CA 1.545 59.683 58.100 0.064 0.000 1.149 284 Y CB -0.862 37.628 38.460 0.050 0.000 0.976 284 Y HN 0.123 nan 8.280 nan 0.000 0.505 285 A N 0.777 123.372 122.820 -0.375 0.000 1.908 285 A HA -0.223 4.109 4.320 0.020 0.000 0.218 285 A C 2.310 179.792 177.584 -0.171 0.000 1.181 285 A CA 2.096 53.873 52.037 -0.434 0.000 0.627 285 A CB -0.835 18.060 19.000 -0.176 0.000 0.818 285 A HN 0.486 nan 8.150 nan 0.000 0.445 286 R N 0.481 120.954 120.500 -0.044 0.000 2.073 286 R HA -0.134 4.218 4.340 0.020 0.000 0.234 286 R C 1.867 178.211 176.300 0.073 0.000 1.134 286 R CA 2.275 58.394 56.100 0.032 0.000 0.952 286 R CB -0.701 29.630 30.300 0.053 0.000 0.850 286 R HN 0.700 nan 8.270 nan 0.000 0.433 287 E N -0.420 119.805 120.200 0.041 0.000 2.150 287 E HA -0.103 4.258 4.350 0.020 0.000 0.193 287 E C 1.915 178.528 176.600 0.021 0.000 0.985 287 E CA 1.051 57.481 56.400 0.051 0.000 0.814 287 E CB -0.172 29.574 29.700 0.075 0.000 0.752 287 E HN 0.478 nan 8.360 nan 0.000 0.466 288 A N 1.066 123.855 122.820 -0.053 0.000 1.873 288 A HA -0.215 4.117 4.320 0.020 0.000 0.215 288 A C 2.053 179.622 177.584 -0.025 0.000 1.186 288 A CA 1.357 53.348 52.037 -0.076 0.000 0.616 288 A CB -0.834 17.997 19.000 -0.282 0.000 0.823 288 A HN 0.404 nan 8.150 nan 0.000 0.442 289 Y N 1.247 121.483 120.300 -0.107 0.000 2.097 289 Y HA -0.279 4.283 4.550 0.019 0.000 0.282 289 Y C 2.155 178.033 175.900 -0.037 0.000 1.152 289 Y CA 2.325 60.385 58.100 -0.066 0.000 1.136 289 Y CB -0.592 37.829 38.460 -0.065 0.000 0.975 289 Y HN 0.450 nan 8.280 nan 0.000 0.498 290 N N -0.104 118.616 118.700 0.034 0.000 2.272 290 N HA -0.204 4.548 4.740 0.020 0.000 0.185 290 N C 1.520 176.972 175.510 -0.095 0.000 1.014 290 N CA 0.995 54.025 53.050 -0.033 0.000 0.870 290 N CB -0.246 38.277 38.487 0.061 0.000 0.975 290 N HN 0.313 nan 8.380 nan 0.000 0.433 291 L N -0.138 121.041 121.223 -0.073 0.000 2.395 291 L HA 0.153 4.505 4.340 0.020 0.000 0.218 291 L C 1.169 177.980 176.870 -0.097 0.000 1.130 291 L CA 1.020 55.823 54.840 -0.062 0.000 0.826 291 L CB -0.141 41.902 42.059 -0.027 0.000 0.941 291 L HN 0.261 nan 8.230 nan 0.000 0.451 292 G N -1.434 107.266 108.800 -0.166 0.000 2.163 292 G HA2 -0.193 3.779 3.960 0.020 0.000 0.213 292 G HA3 -0.193 3.779 3.960 0.020 0.000 0.213 292 G C 0.126 174.961 174.900 -0.109 0.000 0.991 292 G CA 0.017 45.013 45.100 -0.172 0.000 0.653 292 G HN 0.180 nan 8.290 nan 0.000 0.518 293 V N 1.392 121.258 119.914 -0.081 0.000 2.555 293 V HA 0.465 4.596 4.120 0.020 0.000 0.286 293 V C 1.381 177.471 176.094 -0.008 0.000 1.044 293 V CA -0.033 62.255 62.300 -0.019 0.000 1.026 293 V CB 1.451 33.273 31.823 -0.000 0.000 0.981 293 V HN 0.299 nan 8.190 nan 0.000 0.480 294 R N 2.622 123.141 120.500 0.031 0.000 2.419 294 R HA 0.157 4.509 4.340 0.020 0.000 0.235 294 R C -0.175 176.154 176.300 0.049 0.000 0.899 294 R CA 0.111 56.227 56.100 0.027 0.000 1.048 294 R CB 0.342 30.634 30.300 -0.014 0.000 1.182 294 R HN 0.760 nan 8.270 nan 0.000 0.544 295 Y N 1.232 121.504 120.300 -0.047 0.000 2.587 295 Y HA 0.478 5.037 4.550 0.016 0.000 0.328 295 Y C -0.665 175.216 175.900 -0.032 0.000 0.980 295 Y CA -0.677 57.395 58.100 -0.047 0.000 1.272 295 Y CB 0.438 38.868 38.460 -0.049 0.000 1.094 295 Y HN -0.169 nan 8.280 nan 0.000 0.503 296 I N 6.563 127.228 120.570 0.157 0.000 2.359 296 I HA 0.493 4.675 4.170 0.020 0.000 0.284 296 I C 0.407 176.584 176.117 0.099 0.000 1.018 296 I CA -0.215 61.152 61.300 0.112 0.000 1.173 296 I CB 1.076 39.056 38.000 -0.034 0.000 1.326 296 I HN 0.738 nan 8.210 nan 0.000 0.462 297 G N 3.725 112.598 108.800 0.123 0.000 3.252 297 G HA2 0.890 4.862 3.960 0.020 0.000 0.181 297 G HA3 0.890 4.862 3.960 0.020 0.000 0.181 297 G C -0.756 173.858 174.900 -0.476 0.000 1.187 297 G CA -0.723 44.325 45.100 -0.086 0.000 0.886 297 G HN 0.698 nan 8.290 nan 0.000 0.615 298 G N -2.412 105.864 108.800 -0.872 0.000 2.646 298 G HA2 0.521 4.493 3.960 0.020 0.000 0.291 298 G HA3 0.521 4.493 3.960 0.020 0.000 0.291 298 G C -1.228 173.119 174.900 -0.923 0.000 1.445 298 G CA 0.286 44.315 45.100 -1.787 0.000 0.814 298 G HN 0.971 nan 8.290 nan 0.000 0.495 299 C N -1.023 117.884 119.300 -0.656 0.000 3.925 299 C HA 0.676 5.148 4.460 0.020 0.000 0.259 299 C C 0.947 175.778 174.990 -0.264 0.000 3.437 299 C CA -0.362 58.433 59.018 -0.372 0.000 1.834 299 C CB 0.511 28.049 27.740 -0.336 0.000 3.946 299 C HN 0.996 nan 8.230 nan 0.000 0.494 300 C N 2.283 121.349 119.300 -0.390 0.000 2.437 300 C HA 0.435 4.906 4.460 0.020 0.000 0.399 300 C C 1.574 176.295 174.990 -0.448 0.000 1.478 300 C CA 1.556 60.236 59.018 -0.562 0.000 1.538 300 C CB -1.287 25.815 27.740 -1.063 0.000 2.506 300 C HN 1.377 nan 8.230 nan 0.000 0.603 301 G N 2.178 110.787 108.800 -0.318 0.000 2.284 301 G HA2 -0.218 3.754 3.960 0.020 0.000 0.216 301 G HA3 -0.218 3.754 3.960 0.020 0.000 0.216 301 G C 0.023 174.734 174.900 -0.315 0.000 1.009 301 G CA -0.381 44.380 45.100 -0.565 0.000 0.625 301 G HN 0.556 nan 8.290 nan 0.000 0.501 302 F N 3.130 122.879 119.950 -0.335 0.000 2.506 302 F HA 0.507 5.047 4.527 0.022 0.000 0.371 302 F C 0.994 176.880 175.800 0.142 0.000 1.078 302 F CA 0.143 58.046 58.000 -0.161 0.000 1.195 302 F CB 0.727 39.597 39.000 -0.216 0.000 1.099 302 F HN 0.022 nan 8.300 nan 0.000 0.548 303 E N 5.355 125.785 120.200 0.383 0.000 2.259 303 E HA 0.270 4.632 4.350 0.020 0.000 0.257 303 E C -1.691 175.050 176.600 0.235 0.000 0.998 303 E CA -1.826 54.709 56.400 0.224 0.000 0.866 303 E CB 0.764 30.523 29.700 0.097 0.000 1.220 303 E HN 0.179 nan 8.360 nan 0.000 0.415 304 P HA -0.180 nan 4.420 nan 0.000 0.216 304 P C 1.404 178.730 177.300 0.043 0.000 1.153 304 P CA 1.666 64.795 63.100 0.048 0.000 0.858 304 P CB -0.202 31.371 31.700 -0.212 0.000 0.789 305 Y N -2.126 118.049 120.300 -0.209 0.000 2.421 305 Y HA -0.160 4.402 4.550 0.020 0.000 0.292 305 Y C 2.043 177.774 175.900 -0.282 0.000 1.136 305 Y CA 1.235 59.142 58.100 -0.321 0.000 1.255 305 Y CB -1.733 36.447 38.460 -0.467 0.000 0.991 305 Y HN 0.133 nan 8.280 nan 0.000 0.552 306 H N -0.014 118.630 119.070 -0.710 0.000 2.395 306 H HA -0.072 4.496 4.556 0.019 0.000 0.299 306 H C 1.887 177.147 175.328 -0.114 0.000 1.070 306 H CA 1.216 56.899 56.048 -0.609 0.000 1.356 306 H CB 0.167 29.433 29.762 -0.827 0.000 1.401 306 H HN 0.282 nan 8.280 nan 0.000 0.524 307 I N 0.727 121.406 120.570 0.183 0.000 2.315 307 I HA -0.205 3.977 4.170 0.020 0.000 0.248 307 I C 2.491 178.657 176.117 0.082 0.000 1.117 307 I CA 1.123 62.540 61.300 0.195 0.000 1.404 307 I CB -0.773 37.366 38.000 0.231 0.000 1.071 307 I HN 0.302 nan 8.210 nan 0.000 0.419 308 R N 1.414 121.928 120.500 0.022 0.000 2.120 308 R HA -0.135 4.216 4.340 0.020 0.000 0.234 308 R C 2.210 178.470 176.300 -0.066 0.000 1.123 308 R CA 1.475 57.554 56.100 -0.035 0.000 0.975 308 R CB -0.038 30.210 30.300 -0.086 0.000 0.866 308 R HN 0.287 nan 8.270 nan 0.000 0.446 309 A N 1.303 124.073 122.820 -0.083 0.000 1.933 309 A HA -0.132 4.200 4.320 0.020 0.000 0.218 309 A C 2.169 179.757 177.584 0.007 0.000 1.175 309 A CA 1.300 53.292 52.037 -0.075 0.000 0.628 309 A CB -0.421 18.511 19.000 -0.114 0.000 0.814 309 A HN 0.350 nan 8.150 nan 0.000 0.444 310 I N -0.400 120.195 120.570 0.041 0.000 2.226 310 I HA -0.269 3.913 4.170 0.020 0.000 0.245 310 I C 2.986 179.093 176.117 -0.016 0.000 1.100 310 I CA 1.018 62.340 61.300 0.036 0.000 1.374 310 I CB -0.413 37.628 38.000 0.068 0.000 1.057 310 I HN 0.366 nan 8.210 nan 0.000 0.413 311 A N 0.761 123.562 122.820 -0.032 0.000 1.877 311 A HA -0.222 4.110 4.320 0.020 0.000 0.216 311 A C 2.218 179.758 177.584 -0.072 0.000 1.186 311 A CA 1.756 53.741 52.037 -0.087 0.000 0.620 311 A CB -0.600 18.348 19.000 -0.085 0.000 0.822 311 A HN 0.456 nan 8.150 nan 0.000 0.443 312 E N -0.838 119.345 120.200 -0.028 0.000 2.072 312 E HA -0.208 4.154 4.350 0.020 0.000 0.191 312 E C 2.041 178.792 176.600 0.252 0.000 0.985 312 E CA 1.175 57.611 56.400 0.060 0.000 0.801 312 E CB -0.160 29.444 29.700 -0.160 0.000 0.750 312 E HN 0.665 nan 8.360 nan 0.000 0.452 313 E N 1.170 121.473 120.200 0.172 0.000 2.160 313 E HA -0.141 4.221 4.350 0.020 0.000 0.195 313 E C 1.364 177.990 176.600 0.044 0.000 0.991 313 E CA 1.006 57.507 56.400 0.168 0.000 0.810 313 E CB 0.007 29.773 29.700 0.110 0.000 0.742 313 E HN 0.208 nan 8.360 nan 0.000 0.466 314 L N -0.464 120.740 121.223 -0.032 0.000 2.818 314 L HA 0.408 4.760 4.340 0.020 0.000 0.243 314 L C 1.738 178.523 176.870 -0.140 0.000 1.185 314 L CA 0.206 54.961 54.840 -0.140 0.000 0.988 314 L CB 0.117 42.072 42.059 -0.173 0.000 1.292 314 L HN 0.126 nan 8.230 nan 0.000 0.519 315 A N 1.312 124.096 122.820 -0.059 0.000 1.883 315 A HA -0.108 4.224 4.320 0.020 0.000 0.217 315 A C -0.204 177.337 177.584 -0.073 0.000 1.186 315 A CA 1.636 53.629 52.037 -0.072 0.000 0.624 315 A CB -1.403 17.662 19.000 0.108 0.000 0.822 315 A HN 0.268 nan 8.150 nan 0.000 0.444 316 P HA -0.103 nan 4.420 nan 0.000 0.218 316 P C 0.854 178.096 177.300 -0.098 0.000 1.149 316 P CA 1.404 64.456 63.100 -0.081 0.000 0.817 316 P CB 0.017 31.656 31.700 -0.102 0.000 0.785 317 E N -1.502 118.599 120.200 -0.165 0.000 2.318 317 E HA 0.012 4.374 4.350 0.020 0.000 0.193 317 E C 1.933 178.486 176.600 -0.079 0.000 0.998 317 E CA 0.642 56.937 56.400 -0.175 0.000 0.859 317 E CB -0.183 29.255 29.700 -0.437 0.000 0.812 317 E HN 0.220 nan 8.360 nan 0.000 0.492 318 R N -1.552 118.893 120.500 -0.091 0.000 2.062 318 R HA 0.300 4.652 4.340 0.020 0.000 0.218 318 R C 1.304 177.640 176.300 0.061 0.000 1.161 318 R CA 0.997 57.074 56.100 -0.038 0.000 0.994 318 R CB 0.273 30.459 30.300 -0.190 0.000 0.888 318 R HN 0.228 nan 8.270 nan 0.000 0.442 319 G N 0.004 108.826 108.800 0.037 0.000 2.485 319 G HA2 -0.143 3.829 3.960 0.020 0.000 0.181 319 G HA3 -0.143 3.829 3.960 0.020 0.000 0.181 319 G C -0.046 175.006 174.900 0.253 0.000 0.999 319 G CA -0.103 45.085 45.100 0.147 0.000 0.721 319 G HN 0.304 nan 8.290 nan 0.000 0.486 320 F N -0.843 119.129 119.950 0.037 0.000 2.789 320 F HA 0.872 5.410 4.527 0.019 0.000 0.319 320 F C -1.241 174.603 175.800 0.073 0.000 1.168 320 F CA -2.004 56.027 58.000 0.052 0.000 0.934 320 F CB 0.854 39.875 39.000 0.036 0.000 1.375 320 F HN 0.048 nan 8.300 nan 0.000 0.480 321 L N 2.451 123.755 121.223 0.135 0.000 2.342 321 L HA 0.622 4.974 4.340 0.020 0.000 0.271 321 L C -2.345 174.633 176.870 0.181 0.000 1.008 321 L CA -2.010 52.848 54.840 0.030 0.000 0.818 321 L CB 2.423 44.546 42.059 0.108 0.000 1.296 321 L HN 0.492 nan 8.230 nan 0.000 0.427 322 P HA 0.185 nan 4.420 nan 0.000 0.274 322 P C -2.345 175.022 177.300 0.111 0.000 1.246 322 P CA -1.405 61.790 63.100 0.157 0.000 0.795 322 P CB 0.429 32.174 31.700 0.075 0.000 1.006 323 P HA -0.146 nan 4.420 nan 0.000 0.219 323 P C 1.244 178.563 177.300 0.032 0.000 1.146 323 P CA 1.391 64.529 63.100 0.064 0.000 0.808 323 P CB -0.359 31.375 31.700 0.057 0.000 0.779 324 A N 0.066 122.898 122.820 0.020 0.000 2.119 324 A HA -0.035 4.297 4.320 0.020 0.000 0.217 324 A C 2.278 179.851 177.584 -0.019 0.000 1.153 324 A CA 1.153 53.184 52.037 -0.009 0.000 0.692 324 A CB -1.252 17.735 19.000 -0.023 0.000 0.799 324 A HN 0.156 nan 8.150 nan 0.000 0.458 325 S N 0.044 115.733 115.700 -0.018 0.000 2.547 325 S HA -0.094 4.388 4.470 0.020 0.000 0.235 325 S C 1.307 175.892 174.600 -0.024 0.000 0.980 325 S CA 0.968 59.141 58.200 -0.046 0.000 0.941 325 S CB -0.215 62.931 63.200 -0.091 0.000 0.763 325 S HN 0.732 nan 8.310 nan 0.000 0.532 326 E N 0.595 120.795 120.200 0.000 0.000 2.482 326 E HA 0.025 4.387 4.350 0.020 0.000 0.196 326 E C 1.115 177.719 176.600 0.005 0.000 1.047 326 E CA 0.509 56.914 56.400 0.008 0.000 0.869 326 E CB 0.208 29.917 29.700 0.015 0.000 0.836 326 E HN 0.137 nan 8.360 nan 0.000 0.520 327 K N -0.808 119.595 120.400 0.005 0.000 2.438 327 K HA 0.152 4.484 4.320 0.020 0.000 0.205 327 K C 0.422 177.054 176.600 0.054 0.000 1.033 327 K CA 0.141 56.432 56.287 0.008 0.000 1.089 327 K CB 0.762 33.251 32.500 -0.018 0.000 0.857 327 K HN 0.250 nan 8.250 nan 0.000 0.522 328 H N -1.606 117.401 119.070 -0.104 0.000 1.762 328 H HA -0.004 4.564 4.556 0.020 0.000 0.147 328 H C 1.295 176.527 175.328 -0.159 0.000 1.063 328 H CA 0.925 56.890 56.048 -0.139 0.000 1.081 328 H CB 0.702 30.344 29.762 -0.199 0.000 0.814 328 H HN 0.129 nan 8.280 nan 0.000 0.296 329 G N 1.657 110.344 108.800 -0.189 0.000 2.987 329 G HA2 -0.464 3.508 3.960 0.020 0.000 0.363 329 G HA3 -0.464 3.508 3.960 0.020 0.000 0.363 329 G C 0.498 175.114 174.900 -0.472 0.000 1.224 329 G CA 1.863 46.772 45.100 -0.319 0.000 1.042 329 G HN 0.975 nan 8.290 nan 0.000 0.644 330 S N 1.410 117.051 115.700 -0.099 0.000 2.998 330 S HA 0.019 4.501 4.470 0.020 0.000 0.348 330 S C 0.371 174.993 174.600 0.036 0.000 1.210 330 S CA 0.358 58.641 58.200 0.139 0.000 1.118 330 S CB -0.386 62.871 63.200 0.094 0.000 0.832 330 S HN 0.481 nan 8.310 nan 0.000 0.516 331 W N 3.047 124.322 121.300 -0.042 0.000 2.838 331 W HA 0.234 4.906 4.660 0.019 0.000 0.412 331 W C 1.556 178.124 176.519 0.083 0.000 1.236 331 W CA 0.321 57.686 57.345 0.033 0.000 1.501 331 W CB -0.872 28.651 29.460 0.104 0.000 1.617 331 W HN 1.270 nan 8.180 nan 0.000 0.496 332 G N 1.444 110.357 108.800 0.189 0.000 2.322 332 G HA2 -0.439 3.533 3.960 0.020 0.000 0.264 332 G HA3 -0.439 3.533 3.960 0.020 0.000 0.264 332 G C 1.084 176.105 174.900 0.202 0.000 0.992 332 G CA 0.829 46.073 45.100 0.241 0.000 0.624 332 G HN 0.525 nan 8.290 nan 0.000 0.543 333 S N 0.640 116.438 115.700 0.164 0.000 2.660 333 S HA 0.353 4.835 4.470 0.020 0.000 0.223 333 S C 2.067 176.722 174.600 0.091 0.000 0.963 333 S CA 1.153 59.432 58.200 0.131 0.000 0.932 333 S CB 0.210 63.490 63.200 0.134 0.000 0.775 333 S HN 1.357 nan 8.310 nan 0.000 0.531 334 G N 1.631 110.468 108.800 0.062 0.000 2.534 334 G HA2 0.015 3.987 3.960 0.020 0.000 0.217 334 G HA3 0.015 3.987 3.960 0.020 0.000 0.217 334 G C 1.084 176.040 174.900 0.093 0.000 1.128 334 G CA 0.147 45.277 45.100 0.049 0.000 0.784 334 G HN 0.464 nan 8.290 nan 0.000 0.542 335 L N 1.138 122.437 121.223 0.126 0.000 2.456 335 L HA 0.042 4.394 4.340 0.020 0.000 0.224 335 L C 1.801 178.755 176.870 0.140 0.000 1.148 335 L CA 0.780 55.716 54.840 0.159 0.000 0.825 335 L CB -0.708 41.445 42.059 0.156 0.000 0.937 335 L HN 0.109 nan 8.230 nan 0.000 0.450 336 D N -0.454 120.005 120.400 0.097 0.000 2.265 336 D HA -0.166 4.486 4.640 0.020 0.000 0.208 336 D C 1.840 178.182 176.300 0.070 0.000 0.977 336 D CA 0.996 55.038 54.000 0.071 0.000 0.871 336 D CB 0.078 40.910 40.800 0.053 0.000 0.925 336 D HN 0.297 nan 8.370 nan 0.000 0.485 337 M N -0.047 119.600 119.600 0.077 0.000 2.626 337 M HA -0.001 4.490 4.480 0.020 0.000 0.262 337 M C 0.228 176.559 176.300 0.051 0.000 1.256 337 M CA -0.026 55.304 55.300 0.049 0.000 0.981 337 M CB 0.349 32.967 32.600 0.029 0.000 1.492 337 M HN -0.100 nan 8.290 nan 0.000 0.474 338 H N 0.390 119.473 119.070 0.022 0.000 2.502 338 H HA 0.143 4.711 4.556 0.020 0.000 0.327 338 H C 0.875 176.211 175.328 0.013 0.000 1.099 338 H CA 0.561 56.625 56.048 0.026 0.000 1.323 338 H CB 1.487 31.276 29.762 0.045 0.000 1.450 338 H HN 0.292 nan 8.280 nan 0.000 0.502 339 T N 1.468 115.899 114.554 -0.204 0.000 3.098 339 T HA 0.015 4.377 4.350 0.020 0.000 0.266 339 T C 0.411 175.179 174.700 0.114 0.000 1.145 339 T CA 0.381 62.451 62.100 -0.050 0.000 1.092 339 T CB 0.108 68.903 68.868 -0.122 0.000 0.908 339 T HN 0.228 nan 8.240 nan 0.000 0.526 340 K N 1.525 122.180 120.400 0.425 0.000 2.270 340 K HA 0.392 4.724 4.320 0.020 0.000 0.255 340 K C -2.296 174.373 176.600 0.115 0.000 0.936 340 K CA -2.790 53.656 56.287 0.265 0.000 0.809 340 K CB 1.935 34.619 32.500 0.306 0.000 1.131 340 K HN -0.142 nan 8.250 nan 0.000 0.427 341 P HA -0.109 nan 4.420 nan 0.000 0.213 341 P C 0.901 178.070 177.300 -0.218 0.000 1.170 341 P CA 1.382 64.356 63.100 -0.211 0.000 0.898 341 P CB 0.091 31.547 31.700 -0.408 0.000 0.787 342 W N -0.679 120.592 121.300 -0.049 0.000 2.325 342 W HA -0.182 4.490 4.660 0.019 0.000 0.299 342 W C 2.173 178.604 176.519 -0.146 0.000 1.215 342 W CA 0.330 57.622 57.345 -0.089 0.000 1.244 342 W CB -1.076 28.344 29.460 -0.067 0.000 1.140 342 W HN -0.228 nan 8.180 nan 0.000 0.523 343 V N 0.440 120.372 119.914 0.029 0.000 2.427 343 V HA -0.273 3.859 4.120 0.020 0.000 0.248 343 V C 2.158 178.210 176.094 -0.070 0.000 1.051 343 V CA 1.710 63.925 62.300 -0.142 0.000 1.048 343 V CB -0.773 30.627 31.823 -0.706 0.000 0.666 343 V HN 0.195 nan 8.190 nan 0.000 0.456 344 R N 0.470 120.948 120.500 -0.036 0.000 2.152 344 R HA -0.074 4.278 4.340 0.020 0.000 0.232 344 R C 2.267 178.542 176.300 -0.043 0.000 1.117 344 R CA 1.320 57.417 56.100 -0.005 0.000 0.981 344 R CB -0.509 29.789 30.300 -0.004 0.000 0.870 344 R HN 0.529 nan 8.270 nan 0.000 0.451 345 A N 1.114 123.894 122.820 -0.067 0.000 2.168 345 A HA -0.085 4.247 4.320 0.020 0.000 0.215 345 A C 1.397 178.808 177.584 -0.289 0.000 1.152 345 A CA 0.732 52.707 52.037 -0.104 0.000 0.716 345 A CB -0.092 18.917 19.000 0.015 0.000 0.794 345 A HN 0.201 nan 8.150 nan 0.000 0.465 346 R N -0.470 119.822 120.500 -0.345 0.000 2.586 346 R HA 0.334 4.686 4.340 0.020 0.000 0.306 346 R C 0.858 177.123 176.300 -0.058 0.000 1.079 346 R CA 0.458 56.160 56.100 -0.662 0.000 1.083 346 R CB 0.150 30.066 30.300 -0.639 0.000 1.306 346 R HN 0.321 nan 8.270 nan 0.000 0.567 347 A N 0.915 123.732 122.820 -0.006 0.000 2.411 347 A HA 0.155 4.486 4.320 0.020 0.000 0.251 347 A C 0.083 177.738 177.584 0.118 0.000 1.317 347 A CA -0.132 51.979 52.037 0.122 0.000 0.904 347 A CB 0.130 19.179 19.000 0.081 0.000 0.993 347 A HN 0.019 nan 8.150 nan 0.000 0.504 348 R N 0.198 120.747 120.500 0.082 0.000 2.338 348 R HA 0.260 4.612 4.340 0.020 0.000 0.317 348 R C 0.574 176.961 176.300 0.146 0.000 0.968 348 R CA -0.424 55.728 56.100 0.087 0.000 0.849 348 R CB 1.267 31.588 30.300 0.035 0.000 1.128 348 R HN 0.408 nan 8.270 nan 0.000 0.448 349 K N 2.371 122.853 120.400 0.137 0.000 2.147 349 K HA -0.158 4.174 4.320 0.020 0.000 0.205 349 K C 1.306 177.924 176.600 0.030 0.000 1.049 349 K CA 1.640 57.999 56.287 0.121 0.000 0.936 349 K CB 0.413 33.016 32.500 0.172 0.000 0.722 349 K HN 0.542 nan 8.250 nan 0.000 0.446 350 E N -0.161 120.054 120.200 0.025 0.000 2.427 350 E HA -0.210 4.152 4.350 0.020 0.000 0.196 350 E C 1.703 178.258 176.600 -0.075 0.000 1.028 350 E CA 0.676 57.066 56.400 -0.016 0.000 0.864 350 E CB -0.485 29.211 29.700 -0.007 0.000 0.813 350 E HN 0.536 nan 8.360 nan 0.000 0.514 351 Y N 0.583 120.755 120.300 -0.213 0.000 2.133 351 Y HA -0.146 4.416 4.550 0.020 0.000 0.287 351 Y C 1.726 177.323 175.900 -0.506 0.000 1.134 351 Y CA 1.831 59.710 58.100 -0.368 0.000 1.133 351 Y CB -0.550 37.625 38.460 -0.476 0.000 0.987 351 Y HN -0.065 nan 8.280 nan 0.000 0.502 352 W N 1.200 122.271 121.300 -0.382 0.000 2.425 352 W HA -0.076 4.596 4.660 0.020 0.000 0.277 352 W C 2.023 178.148 176.519 -0.657 0.000 1.231 352 W CA 1.398 58.269 57.345 -0.790 0.000 1.248 352 W CB -0.105 28.337 29.460 -1.697 0.000 1.117 352 W HN 0.146 nan 8.180 nan 0.000 0.568 353 E N -0.331 119.728 120.200 -0.234 0.000 2.481 353 E HA -0.054 4.308 4.350 0.020 0.000 0.195 353 E C 1.269 177.835 176.600 -0.055 0.000 1.047 353 E CA 0.374 56.750 56.400 -0.041 0.000 0.867 353 E CB -0.107 29.620 29.700 0.045 0.000 0.858 353 E HN 0.328 nan 8.360 nan 0.000 0.513 354 N N 0.426 119.025 118.700 -0.168 0.000 2.250 354 N HA 0.026 4.778 4.740 0.020 0.000 0.190 354 N C 0.093 175.477 175.510 -0.211 0.000 1.116 354 N CA -0.096 52.861 53.050 -0.155 0.000 0.881 354 N CB 0.586 38.975 38.487 -0.163 0.000 1.006 354 N HN 0.095 nan 8.380 nan 0.000 0.491 355 L N 2.818 123.843 121.223 -0.330 0.000 2.477 355 L HA 0.111 4.463 4.340 0.020 0.000 0.272 355 L C 0.169 176.959 176.870 -0.134 0.000 1.157 355 L CA 0.172 54.805 54.840 -0.345 0.000 0.889 355 L CB 0.308 42.022 42.059 -0.575 0.000 1.158 355 L HN -0.175 nan 8.230 nan 0.000 0.473 356 R N 7.098 127.530 120.500 -0.113 0.000 2.408 356 R HA 0.293 4.645 4.340 0.020 0.000 0.308 356 R C -0.181 176.099 176.300 -0.032 0.000 1.210 356 R CA -0.553 55.518 56.100 -0.049 0.000 1.115 356 R CB -0.246 30.023 30.300 -0.051 0.000 1.127 356 R HN 0.781 nan 8.270 nan 0.000 0.523 357 I N -0.466 120.115 120.570 0.018 0.000 2.813 357 I HA 0.226 4.408 4.170 0.020 0.000 0.287 357 I C 0.327 176.461 176.117 0.028 0.000 1.196 357 I CA -0.282 61.050 61.300 0.052 0.000 1.421 357 I CB 0.817 38.898 38.000 0.136 0.000 1.365 357 I HN 0.312 nan 8.210 nan 0.000 0.591 358 A N 4.465 127.303 122.820 0.030 0.000 2.340 358 A HA 0.387 4.718 4.320 0.020 0.000 0.268 358 A C 1.189 178.792 177.584 0.031 0.000 1.100 358 A CA -0.011 52.035 52.037 0.015 0.000 0.803 358 A CB 0.789 19.793 19.000 0.007 0.000 1.043 358 A HN 0.978 nan 8.150 nan 0.000 0.488 359 S N 1.358 117.070 115.700 0.020 0.000 2.461 359 S HA 0.266 4.748 4.470 0.020 0.000 0.228 359 S C 1.483 176.107 174.600 0.041 0.000 1.005 359 S CA 1.114 59.334 58.200 0.033 0.000 0.942 359 S CB -0.382 62.831 63.200 0.023 0.000 0.776 359 S HN 2.602 nan 8.310 nan 0.000 0.514 360 G N 1.406 110.223 108.800 0.028 0.000 2.162 360 G HA2 -0.269 3.702 3.960 0.020 0.000 0.260 360 G HA3 -0.269 3.702 3.960 0.020 0.000 0.260 360 G C 0.222 175.147 174.900 0.041 0.000 0.976 360 G CA 0.247 45.367 45.100 0.035 0.000 0.655 360 G HN 0.585 nan 8.290 nan 0.000 0.533 361 R N 0.301 120.820 120.500 0.031 0.000 2.651 361 R HA 0.251 4.603 4.340 0.020 0.000 0.282 361 R C -1.586 174.709 176.300 -0.008 0.000 1.565 361 R CA -1.147 54.984 56.100 0.051 0.000 1.661 361 R CB 1.491 31.832 30.300 0.069 0.000 1.189 361 R HN 0.200 nan 8.270 nan 0.000 0.621 362 P HA -0.144 nan 4.420 nan 0.000 0.226 362 P C 0.254 177.336 177.300 -0.362 0.000 1.153 362 P CA 1.109 64.041 63.100 -0.279 0.000 0.777 362 P CB 0.232 31.682 31.700 -0.417 0.000 0.794 363 Y N -0.345 119.964 120.300 0.013 0.000 2.461 363 Y HA 0.190 4.752 4.550 0.020 0.000 0.277 363 Y C 0.657 176.566 175.900 0.015 0.000 1.182 363 Y CA -0.346 57.761 58.100 0.013 0.000 1.276 363 Y CB -0.551 37.916 38.460 0.012 0.000 1.087 363 Y HN -0.027 nan 8.280 nan 0.000 0.519 364 N N 0.600 119.359 118.700 0.098 0.000 2.362 364 N HA 0.368 5.119 4.740 0.020 0.000 0.299 364 N C -2.560 172.975 175.510 0.041 0.000 1.170 364 N CA -1.792 51.303 53.050 0.076 0.000 0.825 364 N CB 0.920 39.451 38.487 0.074 0.000 1.299 364 N HN -0.156 nan 8.380 nan 0.000 0.502 365 P HA 0.191 nan 4.420 nan 0.000 0.276 365 P C -0.049 177.269 177.300 0.029 0.000 1.261 365 P CA -0.348 62.770 63.100 0.031 0.000 0.800 365 P CB 0.980 32.701 31.700 0.035 0.000 1.066 366 S N -1.034 114.680 115.700 0.024 0.000 2.517 366 S HA 0.214 4.696 4.470 0.020 0.000 0.214 366 S C 0.823 175.445 174.600 0.036 0.000 0.991 366 S CA -0.115 58.100 58.200 0.024 0.000 0.906 366 S CB -0.163 63.044 63.200 0.012 0.000 0.789 366 S HN 0.423 nan 8.310 nan 0.000 0.513 367 M N 1.412 121.035 119.600 0.039 0.000 2.569 367 M HA 0.463 4.955 4.480 0.020 0.000 0.279 367 M C -1.337 174.990 176.300 0.045 0.000 1.253 367 M CA -0.482 54.846 55.300 0.047 0.000 0.867 367 M CB 2.603 35.230 32.600 0.046 0.000 1.727 367 M HN 0.292 nan 8.290 nan 0.000 0.467 368 S N 0.482 116.211 115.700 0.049 0.000 2.634 368 S HA 0.690 5.172 4.470 0.020 0.000 0.296 368 S C -1.236 173.389 174.600 0.042 0.000 1.104 368 S CA -1.112 57.114 58.200 0.043 0.000 0.920 368 S CB 2.326 65.552 63.200 0.044 0.000 1.111 368 S HN 0.633 nan 8.310 nan 0.000 0.493 369 K N 1.321 121.743 120.400 0.035 0.000 2.183 369 K HA 0.467 4.799 4.320 0.020 0.000 0.274 369 K C -2.780 173.836 176.600 0.028 0.000 1.009 369 K CA -1.957 54.350 56.287 0.033 0.000 0.888 369 K CB 0.820 33.337 32.500 0.028 0.000 1.078 369 K HN 0.392 nan 8.250 nan 0.000 0.459 370 P HA -0.061 nan 4.420 nan 0.000 0.266 370 P C -0.656 176.650 177.300 0.010 0.000 1.195 370 P CA 0.223 63.331 63.100 0.014 0.000 0.768 370 P CB 0.517 32.226 31.700 0.016 0.000 0.838 371 D N 0.000 120.400 120.400 0.001 0.000 6.856 371 D HA 0.000 4.652 4.640 0.020 0.000 0.175 371 D CA 0.000 54.002 54.000 0.003 0.000 0.868 371 D CB 0.000 40.802 40.800 0.003 0.000 0.688 371 D HN 0.000 nan 8.370 nan 0.000 0.683