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 2hzg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLKIDAVDLF YLSMPEVTDA ADGSQDALLV RVAAGGHIGW GECEAAPLPS DATA SEQUENCE IAAFVCPKSH GVCRPVSDSV LGQRLDGPDD IARIAALVGY NSMDLLQAPH DATA SEQUENCE MLSGIEMALW DLLGRRLSAP AWALLGYSAS HGKRPYASLL FGDTPQETLE DATA SEQUENCE RARAARRDGF AAVKFGWGPI GRGTVAADAD QIMAAREGLG PDGDLMVDVG DATA SEQUENCE QIFGEDVEAA AARLPTLDAA GVLWLEEPFD AGALAAHAAL AGRGARVRIA DATA SEQUENCE GGEAAHNFHM AQHLMDYGRI GFIQIDCGRI GGLGPAKRVA DAAQARGITY DATA SEQUENCE VNHTFTSHLA LSASLQPFAG LEADRICEYP AAPQQLALDI TGDHIRPDAE DATA SEQUENCE GLIRAPEAPG LGLQVAASAL RRYLVETEIR IGGQLIYRTP Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 3 L N 3.822 125.036 121.223 -0.015 0.000 2.307 3 L HA 0.622 5.004 4.340 0.069 0.000 0.282 3 L C -0.137 176.724 176.870 -0.014 0.000 1.051 3 L CA -0.598 54.240 54.840 -0.004 0.000 0.804 3 L CB 1.588 43.642 42.059 -0.009 0.000 1.197 3 L HN 0.572 nan 8.230 nan 0.000 0.431 4 K N 3.561 123.957 120.400 -0.005 0.000 2.371 4 K HA 0.518 4.880 4.320 0.069 0.000 0.251 4 K C -0.852 175.744 176.600 -0.006 0.000 0.934 4 K CA -0.818 55.462 56.287 -0.011 0.000 0.798 4 K CB 2.720 35.215 32.500 -0.009 0.000 1.204 4 K HN 0.430 nan 8.250 nan 0.000 0.427 5 I N 3.182 123.746 120.570 -0.010 0.000 2.662 5 I HA -0.124 4.087 4.170 0.069 0.000 0.285 5 I C 0.532 176.652 176.117 0.004 0.000 1.161 5 I CA 0.490 61.787 61.300 -0.004 0.000 1.415 5 I CB 0.271 38.272 38.000 0.001 0.000 1.385 5 I HN 0.626 nan 8.210 nan 0.000 0.552 6 D N 5.112 125.513 120.400 0.002 0.000 2.394 6 D HA 0.221 4.902 4.640 0.069 0.000 0.226 6 D C 0.470 176.776 176.300 0.009 0.000 0.990 6 D CA 0.501 54.503 54.000 0.003 0.000 0.902 6 D CB 0.596 41.394 40.800 -0.004 0.000 1.038 6 D HN 0.561 nan 8.370 nan 0.000 0.499 7 A N 0.480 123.302 122.820 0.002 0.000 2.486 7 A HA 0.602 4.963 4.320 0.069 0.000 0.300 7 A C -1.231 176.347 177.584 -0.010 0.000 1.048 7 A CA -0.525 51.513 52.037 0.003 0.000 0.696 7 A CB 2.115 21.102 19.000 -0.021 0.000 1.278 7 A HN -0.100 nan 8.150 nan 0.000 0.405 8 V N 2.941 122.861 119.914 0.010 0.000 2.447 8 V HA 0.365 4.526 4.120 0.069 0.000 0.292 8 V C -1.262 174.745 176.094 -0.145 0.000 1.021 8 V CA -0.717 61.528 62.300 -0.092 0.000 0.850 8 V CB 1.557 33.318 31.823 -0.104 0.000 1.005 8 V HN 0.875 nan 8.190 nan 0.000 0.426 9 D N 5.106 125.396 120.400 -0.182 0.000 2.217 9 D HA 0.577 5.258 4.640 0.069 0.000 0.243 9 D C -0.539 175.586 176.300 -0.291 0.000 1.054 9 D CA -0.180 53.673 54.000 -0.245 0.000 0.838 9 D CB 2.782 43.440 40.800 -0.236 0.000 1.162 9 D HN 0.333 nan 8.370 nan 0.000 0.472 10 L N 2.374 123.411 121.223 -0.309 0.000 2.305 10 L HA 0.439 4.821 4.340 0.069 0.000 0.284 10 L C -0.673 176.092 176.870 -0.176 0.000 1.013 10 L CA -0.802 53.945 54.840 -0.155 0.000 0.819 10 L CB 0.808 42.782 42.059 -0.143 0.000 1.227 10 L HN 0.173 nan 8.230 nan 0.000 0.417 11 F N 2.385 122.446 119.950 0.184 0.000 2.375 11 F HA 0.286 4.856 4.527 0.072 0.000 0.361 11 F C -0.038 175.914 175.800 0.253 0.000 1.117 11 F CA -0.512 57.635 58.000 0.244 0.000 1.037 11 F CB 0.858 40.016 39.000 0.263 0.000 1.192 11 F HN 0.341 nan 8.300 nan 0.000 0.452 12 Y N 5.617 126.063 120.300 0.243 0.000 2.486 12 Y HA 0.486 5.074 4.550 0.063 0.000 0.348 12 Y C -0.759 175.251 175.900 0.183 0.000 1.000 12 Y CA -0.726 57.472 58.100 0.162 0.000 1.253 12 Y CB 0.442 38.974 38.460 0.119 0.000 1.140 12 Y HN 0.410 nan 8.280 nan 0.000 0.526 13 L N 5.696 127.217 121.223 0.497 0.000 2.334 13 L HA 0.541 4.923 4.340 0.069 0.000 0.276 13 L C -0.370 176.647 176.870 0.244 0.000 1.014 13 L CA -0.687 54.328 54.840 0.292 0.000 0.815 13 L CB 1.941 44.109 42.059 0.182 0.000 1.268 13 L HN 0.498 nan 8.230 nan 0.000 0.428 14 S N 2.504 118.303 115.700 0.164 0.000 2.541 14 S HA 0.585 5.096 4.470 0.069 0.000 0.271 14 S C -0.473 174.232 174.600 0.175 0.000 1.133 14 S CA -0.776 57.497 58.200 0.121 0.000 0.876 14 S CB 1.483 64.715 63.200 0.054 0.000 1.105 14 S HN 0.426 nan 8.310 nan 0.000 0.470 15 M N 3.855 123.522 119.600 0.112 0.000 2.252 15 M HA 0.205 4.726 4.480 0.069 0.000 0.333 15 M C -1.485 174.893 176.300 0.131 0.000 1.111 15 M CA -1.582 53.819 55.300 0.167 0.000 1.140 15 M CB -0.375 32.273 32.600 0.081 0.000 1.538 15 M HN 0.459 nan 8.290 nan 0.000 0.448 16 P HA -0.080 nan 4.420 nan 0.000 0.218 16 P C -0.447 176.878 177.300 0.041 0.000 1.148 16 P CA 1.352 64.488 63.100 0.060 0.000 0.822 16 P CB 0.305 32.030 31.700 0.042 0.000 0.784 17 E N -0.715 119.513 120.200 0.045 0.000 2.199 17 E HA 0.415 4.806 4.350 0.069 0.000 0.265 17 E C -1.173 175.450 176.600 0.037 0.000 0.882 17 E CA -0.832 55.588 56.400 0.034 0.000 0.759 17 E CB 2.578 32.294 29.700 0.027 0.000 1.148 17 E HN -0.281 nan 8.360 nan 0.000 0.412 18 V N 2.731 122.666 119.914 0.035 0.000 2.459 18 V HA 0.340 4.502 4.120 0.069 0.000 0.295 18 V C 0.434 176.544 176.094 0.027 0.000 1.029 18 V CA -0.490 61.832 62.300 0.037 0.000 0.874 18 V CB 1.612 33.466 31.823 0.052 0.000 0.985 18 V HN 0.843 nan 8.190 nan 0.000 0.438 19 T N -0.325 114.241 114.554 0.020 0.000 2.938 19 T HA 0.353 4.745 4.350 0.069 0.000 0.285 19 T C 0.409 175.112 174.700 0.005 0.000 1.028 19 T CA -0.671 61.436 62.100 0.011 0.000 1.005 19 T CB 1.634 70.505 68.868 0.005 0.000 1.157 19 T HN 0.470 nan 8.240 nan 0.000 0.550 20 D N 0.603 121.002 120.400 -0.002 0.000 2.363 20 D HA 0.224 4.906 4.640 0.069 0.000 0.226 20 D C 1.187 177.469 176.300 -0.029 0.000 1.020 20 D CA 0.288 54.281 54.000 -0.011 0.000 0.892 20 D CB -0.551 40.244 40.800 -0.009 0.000 0.900 20 D HN 0.848 nan 8.370 nan 0.000 0.531 21 A N 0.741 123.544 122.820 -0.030 0.000 2.586 21 A HA 0.240 4.601 4.320 0.069 0.000 0.231 21 A C 1.040 178.579 177.584 -0.074 0.000 1.055 21 A CA 0.471 52.478 52.037 -0.050 0.000 0.756 21 A CB 0.253 19.231 19.000 -0.038 0.000 0.988 21 A HN 0.177 nan 8.150 nan 0.000 0.509 22 A N 1.966 124.714 122.820 -0.120 0.000 2.958 22 A HA 0.365 4.726 4.320 0.069 0.000 0.247 22 A C 0.206 177.690 177.584 -0.166 0.000 1.679 22 A CA 0.333 52.265 52.037 -0.175 0.000 1.345 22 A CB -0.669 18.162 19.000 -0.282 0.000 1.013 22 A HN 0.701 nan 8.150 nan 0.000 0.641 23 D N 0.031 120.376 120.400 -0.093 0.000 2.454 23 D HA 0.392 5.073 4.640 0.069 0.000 0.247 23 D C 1.100 177.413 176.300 0.023 0.000 1.129 23 D CA 0.091 54.062 54.000 -0.048 0.000 0.877 23 D CB 1.023 41.807 40.800 -0.026 0.000 1.082 23 D HN 0.124 nan 8.370 nan 0.000 0.537 24 G N 1.691 110.549 108.800 0.096 0.000 2.848 24 G HA2 -0.099 3.902 3.960 0.069 0.000 0.208 24 G HA3 -0.099 3.902 3.960 0.069 0.000 0.208 24 G C 1.104 176.150 174.900 0.244 0.000 1.152 24 G CA 0.525 45.800 45.100 0.292 0.000 0.789 24 G HN 0.452 nan 8.290 nan 0.000 0.531 25 S N -0.651 115.140 115.700 0.152 0.000 2.575 25 S HA 0.064 4.576 4.470 0.069 0.000 0.215 25 S C 1.693 176.289 174.600 -0.007 0.000 0.966 25 S CA -0.062 58.158 58.200 0.034 0.000 0.911 25 S CB 0.082 63.288 63.200 0.009 0.000 0.780 25 S HN 0.481 nan 8.310 nan 0.000 0.514 26 Q N 1.419 121.232 119.800 0.021 0.000 2.297 26 Q HA 0.047 4.429 4.340 0.069 0.000 0.204 26 Q C 0.066 176.079 176.000 0.022 0.000 0.962 26 Q CA 1.039 56.850 55.803 0.014 0.000 0.879 26 Q CB -0.107 28.650 28.738 0.032 0.000 0.947 26 Q HN 0.880 nan 8.270 nan 0.000 0.462 27 D N -1.513 118.911 120.400 0.040 0.000 2.664 27 D HA 0.646 5.327 4.640 0.069 0.000 0.292 27 D C -1.366 174.960 176.300 0.042 0.000 1.214 27 D CA -1.064 52.985 54.000 0.081 0.000 0.932 27 D CB 1.034 41.955 40.800 0.203 0.000 1.420 27 D HN -0.061 nan 8.370 nan 0.000 0.471 28 A N -0.574 122.291 122.820 0.076 0.000 2.605 28 A HA 0.556 4.917 4.320 0.069 0.000 0.294 28 A C -2.196 175.421 177.584 0.055 0.000 1.062 28 A CA -0.786 51.264 52.037 0.020 0.000 0.682 28 A CB 1.338 20.328 19.000 -0.016 0.000 1.278 28 A HN 0.572 nan 8.150 nan 0.000 0.410 29 L N 1.655 122.881 121.223 0.004 0.000 2.294 29 L HA 0.735 5.117 4.340 0.069 0.000 0.283 29 L C -1.400 175.526 176.870 0.093 0.000 1.015 29 L CA -0.540 54.316 54.840 0.027 0.000 0.831 29 L CB 1.008 43.022 42.059 -0.075 0.000 1.217 29 L HN 0.663 nan 8.230 nan 0.000 0.420 30 L N 5.644 126.999 121.223 0.220 0.000 2.307 30 L HA 0.611 4.992 4.340 0.069 0.000 0.282 30 L C -0.691 176.424 176.870 0.409 0.000 1.051 30 L CA -0.128 54.909 54.840 0.328 0.000 0.804 30 L CB 1.866 44.151 42.059 0.378 0.000 1.197 30 L HN 0.382 nan 8.230 nan 0.000 0.431 31 V N 5.251 125.353 119.914 0.313 0.000 2.409 31 V HA 0.538 4.699 4.120 0.069 0.000 0.291 31 V C -0.125 175.942 176.094 -0.046 0.000 1.020 31 V CA -0.780 61.582 62.300 0.105 0.000 0.848 31 V CB 1.589 33.406 31.823 -0.010 0.000 0.990 31 V HN 0.680 nan 8.190 nan 0.000 0.430 32 R N 3.883 124.196 120.500 -0.312 0.000 2.360 32 R HA 0.689 5.070 4.340 0.069 0.000 0.318 32 R C -1.503 174.553 176.300 -0.407 0.000 0.950 32 R CA -0.344 55.281 56.100 -0.792 0.000 0.837 32 R CB 1.676 31.185 30.300 -1.319 0.000 1.165 32 R HN 0.564 nan 8.270 nan 0.000 0.458 33 V N 3.339 123.058 119.914 -0.325 0.000 2.472 33 V HA 0.660 4.821 4.120 0.069 0.000 0.290 33 V C -0.060 175.938 176.094 -0.158 0.000 1.037 33 V CA -0.643 61.548 62.300 -0.181 0.000 0.908 33 V CB 1.527 33.284 31.823 -0.110 0.000 0.985 33 V HN 0.897 nan 8.190 nan 0.000 0.454 34 A N 3.697 126.458 122.820 -0.098 0.000 2.356 34 A HA 0.943 5.304 4.320 0.069 0.000 0.310 34 A C -0.332 177.238 177.584 -0.024 0.000 1.075 34 A CA -0.353 51.647 52.037 -0.062 0.000 0.746 34 A CB 1.644 20.607 19.000 -0.062 0.000 1.221 34 A HN 1.463 nan 8.150 nan 0.000 0.443 35 A N 1.458 124.284 122.820 0.009 0.000 2.499 35 A HA 0.637 4.998 4.320 0.069 0.000 0.280 35 A C 0.696 178.324 177.584 0.073 0.000 1.135 35 A CA 0.178 52.231 52.037 0.027 0.000 0.744 35 A CB 0.104 19.114 19.000 0.017 0.000 1.213 35 A HN 2.753 nan 8.150 nan 0.000 0.434 36 G N 1.222 110.044 108.800 0.036 0.000 2.323 36 G HA2 0.137 4.139 3.960 0.069 0.000 0.292 36 G HA3 0.137 4.139 3.960 0.069 0.000 0.292 36 G C 1.684 176.545 174.900 -0.065 0.000 1.040 36 G CA 1.453 46.568 45.100 0.026 0.000 0.942 36 G HN 2.834 nan 8.290 nan 0.000 0.506 37 G N -1.491 107.256 108.800 -0.088 0.000 2.245 37 G HA2 -0.330 3.672 3.960 0.069 0.000 0.264 37 G HA3 -0.330 3.672 3.960 0.069 0.000 0.264 37 G C 0.423 175.182 174.900 -0.234 0.000 0.985 37 G CA 0.885 45.884 45.100 -0.168 0.000 0.625 37 G HN 1.275 nan 8.290 nan 0.000 0.536 38 H N 0.283 119.340 119.070 -0.022 0.000 2.582 38 H HA 0.494 5.091 4.556 0.068 0.000 0.345 38 H C 0.327 175.632 175.328 -0.038 0.000 1.104 38 H CA 0.131 56.166 56.048 -0.021 0.000 1.390 38 H CB 1.087 30.835 29.762 -0.023 0.000 1.461 38 H HN 0.111 nan 8.280 nan 0.000 0.551 39 I N 1.628 122.246 120.570 0.080 0.000 2.569 39 I HA 0.352 4.563 4.170 0.069 0.000 0.296 39 I C 0.801 176.918 176.117 -0.001 0.000 1.028 39 I CA -0.451 60.839 61.300 -0.016 0.000 1.082 39 I CB 1.785 39.775 38.000 -0.018 0.000 1.264 39 I HN 0.605 nan 8.210 nan 0.000 0.429 40 G N 4.243 112.987 108.800 -0.092 0.000 2.620 40 G HA2 0.609 4.611 3.960 0.069 0.000 0.301 40 G HA3 0.609 4.611 3.960 0.069 0.000 0.301 40 G C -2.326 172.508 174.900 -0.110 0.000 1.347 40 G CA -0.412 44.679 45.100 -0.014 0.000 0.971 40 G HN 0.480 nan 8.290 nan 0.000 0.488 41 W N 0.148 121.471 121.300 0.038 0.000 2.761 41 W HA 0.719 5.431 4.660 0.086 0.000 0.340 41 W C 0.386 176.926 176.519 0.036 0.000 1.072 41 W CA -0.258 57.105 57.345 0.031 0.000 1.215 41 W CB 3.009 32.474 29.460 0.008 0.000 1.420 41 W HN 0.870 nan 8.180 nan 0.000 0.519 42 G N 0.736 109.725 108.800 0.315 0.000 2.682 42 G HA2 0.589 4.590 3.960 0.069 0.000 0.290 42 G HA3 0.589 4.590 3.960 0.069 0.000 0.290 42 G C -2.069 172.933 174.900 0.170 0.000 1.425 42 G CA -0.717 44.499 45.100 0.195 0.000 0.807 42 G HN 0.359 nan 8.290 nan 0.000 0.482 43 E N -0.968 119.285 120.200 0.087 0.000 2.290 43 E HA 0.475 4.866 4.350 0.069 0.000 0.274 43 E C -1.061 175.534 176.600 -0.009 0.000 0.889 43 E CA -0.655 55.767 56.400 0.037 0.000 0.760 43 E CB 1.839 31.531 29.700 -0.013 0.000 1.206 43 E HN 0.547 nan 8.360 nan 0.000 0.419 44 C N 3.204 122.490 119.300 -0.024 0.000 2.388 44 C HA 0.278 4.779 4.460 0.069 0.000 0.362 44 C C 0.440 175.364 174.990 -0.110 0.000 1.266 44 C CA -0.458 58.528 59.018 -0.053 0.000 2.028 44 C CB 0.461 28.177 27.740 -0.039 0.000 2.440 44 C HN 0.778 nan 8.230 nan 0.000 0.547 45 E N 1.619 121.720 120.200 -0.166 0.000 2.028 45 E HA 0.529 4.921 4.350 0.069 0.000 0.275 45 E C -0.138 176.317 176.600 -0.242 0.000 1.171 45 E CA 0.154 56.433 56.400 -0.202 0.000 1.186 45 E CB -0.175 29.402 29.700 -0.205 0.000 1.256 45 E HN 0.830 nan 8.360 nan 0.000 0.474 46 A N 1.505 124.253 122.820 -0.119 0.000 2.608 46 A HA 0.718 5.079 4.320 0.069 0.000 0.292 46 A C -0.858 176.717 177.584 -0.015 0.000 1.066 46 A CA -0.421 51.595 52.037 -0.035 0.000 0.676 46 A CB 0.917 19.927 19.000 0.017 0.000 1.277 46 A HN 0.422 nan 8.150 nan 0.000 0.413 47 A N 2.178 125.010 122.820 0.021 0.000 2.526 47 A HA 0.472 4.834 4.320 0.069 0.000 0.267 47 A C -1.568 175.924 177.584 -0.154 0.000 1.095 47 A CA -0.225 51.786 52.037 -0.043 0.000 0.775 47 A CB -0.632 18.365 19.000 -0.005 0.000 1.036 47 A HN 0.480 nan 8.150 nan 0.000 0.510 48 P HA -0.165 nan 4.420 nan 0.000 0.215 48 P C 1.607 178.597 177.300 -0.516 0.000 1.157 48 P CA 0.629 63.398 63.100 -0.551 0.000 0.868 48 P CB 0.143 31.154 31.700 -1.149 0.000 0.788 49 L N -0.177 120.759 121.223 -0.479 0.000 2.027 49 L HA -0.008 4.374 4.340 0.069 0.000 0.206 49 L C -0.872 175.916 176.870 -0.136 0.000 1.074 49 L CA 2.480 57.189 54.840 -0.217 0.000 0.745 49 L CB -2.143 39.910 42.059 -0.011 0.000 0.898 49 L HN -0.009 nan 8.230 nan 0.000 0.433 50 P HA -0.113 nan 4.420 nan 0.000 0.216 50 P C 1.738 178.999 177.300 -0.065 0.000 1.150 50 P CA 1.674 64.736 63.100 -0.062 0.000 0.837 50 P CB -0.004 31.672 31.700 -0.040 0.000 0.786 51 S N -0.761 114.890 115.700 -0.082 0.000 2.355 51 S HA -0.097 4.415 4.470 0.069 0.000 0.222 51 S C 1.899 176.461 174.600 -0.062 0.000 1.031 51 S CA 0.964 59.133 58.200 -0.052 0.000 0.993 51 S CB -1.059 62.108 63.200 -0.054 0.000 0.859 51 S HN 0.111 nan 8.310 nan 0.000 0.453 52 I N 1.899 122.374 120.570 -0.158 0.000 2.151 52 I HA -0.285 3.926 4.170 0.069 0.000 0.243 52 I C 2.726 178.775 176.117 -0.114 0.000 1.080 52 I CA 1.243 62.407 61.300 -0.227 0.000 1.339 52 I CB -0.531 37.170 38.000 -0.498 0.000 1.039 52 I HN 0.278 nan 8.210 nan 0.000 0.409 53 A N 0.689 123.449 122.820 -0.101 0.000 1.908 53 A HA -0.214 4.147 4.320 0.069 0.000 0.218 53 A C 2.544 180.117 177.584 -0.018 0.000 1.181 53 A CA 1.960 53.968 52.037 -0.048 0.000 0.627 53 A CB -0.886 18.090 19.000 -0.041 0.000 0.818 53 A HN 0.462 nan 8.150 nan 0.000 0.445 54 A N -1.580 121.236 122.820 -0.007 0.000 1.978 54 A HA -0.085 4.276 4.320 0.069 0.000 0.220 54 A C 2.017 179.627 177.584 0.044 0.000 1.170 54 A CA 1.686 53.728 52.037 0.008 0.000 0.636 54 A CB -0.641 18.368 19.000 0.015 0.000 0.810 54 A HN 0.650 nan 8.150 nan 0.000 0.448 55 F N 0.313 120.222 119.950 -0.068 0.000 2.234 55 F HA -0.045 4.526 4.527 0.074 0.000 0.296 55 F C 1.989 177.769 175.800 -0.033 0.000 1.089 55 F CA 1.811 59.782 58.000 -0.049 0.000 1.343 55 F CB 0.278 39.244 39.000 -0.057 0.000 1.040 55 F HN 0.129 nan 8.300 nan 0.000 0.498 56 V N -1.990 117.912 119.914 -0.020 0.000 3.605 56 V HA 0.220 4.381 4.120 0.069 0.000 0.284 56 V C 0.927 176.989 176.094 -0.054 0.000 1.386 56 V CA -0.315 61.954 62.300 -0.051 0.000 1.053 56 V CB -1.681 30.206 31.823 0.107 0.000 0.857 56 V HN 0.318 nan 8.190 nan 0.000 0.436 57 C N 0.872 120.141 119.300 -0.052 0.000 2.665 57 C HA 0.440 4.942 4.460 0.069 0.000 0.416 57 C C -1.604 173.352 174.990 -0.056 0.000 1.305 57 C CA -1.278 57.714 59.018 -0.043 0.000 1.903 57 C CB -0.694 27.019 27.740 -0.045 0.000 2.704 57 C HN 0.420 nan 8.230 nan 0.000 0.629 58 P HA 0.183 nan 4.420 nan 0.000 0.267 58 P C -0.363 176.902 177.300 -0.058 0.000 1.200 58 P CA 0.120 63.195 63.100 -0.042 0.000 0.772 58 P CB 0.469 32.154 31.700 -0.024 0.000 0.855 59 K N 0.661 121.022 120.400 -0.064 0.000 2.355 59 K HA 0.210 4.571 4.320 0.069 0.000 0.270 59 K C 0.411 176.965 176.600 -0.077 0.000 1.003 59 K CA -0.136 56.099 56.287 -0.087 0.000 0.957 59 K CB 0.238 32.689 32.500 -0.081 0.000 0.939 59 K HN 0.165 nan 8.250 nan 0.000 0.482 60 S N 0.872 116.492 115.700 -0.134 0.000 2.470 60 S HA 0.015 4.527 4.470 0.069 0.000 0.222 60 S C 0.027 174.637 174.600 0.016 0.000 1.024 60 S CA 0.279 58.432 58.200 -0.079 0.000 0.931 60 S CB -0.524 62.607 63.200 -0.114 0.000 0.791 60 S HN 0.950 nan 8.310 nan 0.000 0.513 61 H N -3.988 115.071 119.070 -0.017 0.000 2.829 61 H HA 0.180 4.778 4.556 0.069 0.000 0.261 61 H C 1.007 176.328 175.328 -0.011 0.000 1.464 61 H CA -0.252 55.788 56.048 -0.012 0.000 1.132 61 H CB 0.334 30.089 29.762 -0.012 0.000 1.800 61 H HN -0.017 nan 8.280 nan 0.000 0.548 62 G N -0.045 108.888 108.800 0.222 0.000 2.448 62 G HA2 -0.035 3.966 3.960 0.069 0.000 0.219 62 G HA3 -0.035 3.966 3.960 0.069 0.000 0.219 62 G C 1.107 176.063 174.900 0.092 0.000 1.127 62 G CA 1.593 46.770 45.100 0.127 0.000 0.766 62 G HN 0.711 nan 8.290 nan 0.000 0.552 63 V N -3.678 116.319 119.914 0.139 0.000 3.214 63 V HA 0.460 4.621 4.120 0.069 0.000 0.330 63 V C 0.398 176.372 176.094 -0.199 0.000 1.403 63 V CA -0.718 61.567 62.300 -0.025 0.000 1.143 63 V CB -0.230 31.534 31.823 -0.098 0.000 1.098 63 V HN 0.120 nan 8.190 nan 0.000 0.463 64 C N 2.418 121.434 119.300 -0.473 0.000 3.401 64 C HA 0.557 5.058 4.460 0.069 0.000 0.204 64 C C 0.676 175.492 174.990 -0.291 0.000 1.522 64 C CA -0.584 58.158 59.018 -0.460 0.000 1.409 64 C CB -1.177 26.108 27.740 -0.758 0.000 1.967 64 C HN 0.674 nan 8.230 nan 0.000 0.496 65 R N 2.621 123.016 120.500 -0.175 0.000 2.500 65 R HA 0.474 4.855 4.340 0.069 0.000 0.277 65 R C -2.322 173.905 176.300 -0.121 0.000 1.026 65 R CA -1.498 54.526 56.100 -0.127 0.000 1.058 65 R CB 0.701 30.949 30.300 -0.086 0.000 1.078 65 R HN 0.395 nan 8.270 nan 0.000 0.509 66 P HA -0.079 nan 4.420 nan 0.000 0.268 66 P C 0.786 177.972 177.300 -0.189 0.000 1.208 66 P CA 0.089 63.090 63.100 -0.164 0.000 0.777 66 P CB 0.614 32.188 31.700 -0.209 0.000 0.875 67 V N 1.661 121.472 119.914 -0.172 0.000 2.469 67 V HA -0.214 3.947 4.120 0.069 0.000 0.251 67 V C 2.826 178.757 176.094 -0.273 0.000 1.064 67 V CA 2.483 64.725 62.300 -0.097 0.000 1.066 67 V CB -1.329 30.578 31.823 0.141 0.000 0.667 67 V HN 0.679 nan 8.190 nan 0.000 0.461 68 S N -0.145 115.067 115.700 -0.812 0.000 2.387 68 S HA -0.274 4.237 4.470 0.069 0.000 0.230 68 S C 1.739 176.145 174.600 -0.324 0.000 1.035 68 S CA 1.845 59.507 58.200 -0.897 0.000 1.014 68 S CB -0.490 62.036 63.200 -1.123 0.000 0.836 68 S HN 0.642 nan 8.310 nan 0.000 0.466 69 D N 0.455 120.710 120.400 -0.241 0.000 2.265 69 D HA -0.005 4.677 4.640 0.069 0.000 0.208 69 D C 1.671 177.928 176.300 -0.072 0.000 0.977 69 D CA 0.863 54.787 54.000 -0.127 0.000 0.871 69 D CB -0.188 40.552 40.800 -0.100 0.000 0.925 69 D HN 0.353 nan 8.370 nan 0.000 0.485 70 S N -1.201 114.465 115.700 -0.058 0.000 2.540 70 S HA 0.120 4.631 4.470 0.069 0.000 0.218 70 S C 1.671 176.275 174.600 0.007 0.000 0.977 70 S CA -0.277 57.916 58.200 -0.012 0.000 0.918 70 S CB 1.244 64.450 63.200 0.010 0.000 0.806 70 S HN 0.043 nan 8.310 nan 0.000 0.496 71 V N 0.583 120.504 119.914 0.012 0.000 2.950 71 V HA 0.299 4.460 4.120 0.069 0.000 0.231 71 V C 0.552 176.673 176.094 0.046 0.000 1.205 71 V CA 0.101 62.438 62.300 0.061 0.000 1.239 71 V CB -0.262 31.670 31.823 0.183 0.000 1.050 71 V HN 0.281 nan 8.190 nan 0.000 0.498 72 L N 1.941 123.189 121.223 0.042 0.000 2.499 72 L HA 0.388 4.769 4.340 0.069 0.000 0.273 72 L C 1.411 178.285 176.870 0.007 0.000 1.195 72 L CA 1.310 56.172 54.840 0.037 0.000 0.882 72 L CB 0.087 42.161 42.059 0.026 0.000 1.133 72 L HN 0.624 nan 8.230 nan 0.000 0.483 73 G N 1.614 110.418 108.800 0.006 0.000 2.179 73 G HA2 -0.217 3.784 3.960 0.069 0.000 0.260 73 G HA3 -0.217 3.784 3.960 0.069 0.000 0.260 73 G C 0.306 175.201 174.900 -0.009 0.000 0.977 73 G CA -0.418 44.679 45.100 -0.004 0.000 0.641 73 G HN 0.535 nan 8.290 nan 0.000 0.533 74 Q N 0.440 120.235 119.800 -0.009 0.000 2.327 74 Q HA 0.378 4.760 4.340 0.069 0.000 0.254 74 Q C 0.885 176.869 176.000 -0.025 0.000 0.952 74 Q CA -0.204 55.589 55.803 -0.017 0.000 0.884 74 Q CB 0.699 29.427 28.738 -0.017 0.000 1.224 74 Q HN 0.531 nan 8.270 nan 0.000 0.422 75 R N 1.483 121.965 120.500 -0.031 0.000 2.537 75 R HA 0.216 4.597 4.340 0.069 0.000 0.280 75 R C -0.057 176.210 176.300 -0.056 0.000 1.058 75 R CA 0.122 56.200 56.100 -0.038 0.000 1.057 75 R CB 0.393 30.671 30.300 -0.036 0.000 0.973 75 R HN 0.400 nan 8.270 nan 0.000 0.438 76 L N 3.640 124.826 121.223 -0.063 0.000 2.481 76 L HA 0.214 4.595 4.340 0.069 0.000 0.255 76 L C -0.743 176.069 176.870 -0.098 0.000 1.192 76 L CA -0.052 54.732 54.840 -0.093 0.000 0.924 76 L CB 1.155 43.158 42.059 -0.092 0.000 1.179 76 L HN 0.767 nan 8.230 nan 0.000 0.491 77 D N 1.613 121.954 120.400 -0.100 0.000 2.431 77 D HA 0.271 4.953 4.640 0.069 0.000 0.227 77 D C 0.810 177.046 176.300 -0.108 0.000 1.030 77 D CA 0.500 54.444 54.000 -0.093 0.000 0.897 77 D CB 1.941 42.700 40.800 -0.069 0.000 1.058 77 D HN 0.565 nan 8.370 nan 0.000 0.500 78 G N -0.029 108.696 108.800 -0.125 0.000 2.645 78 G HA2 0.343 4.344 3.960 0.069 0.000 0.292 78 G HA3 0.343 4.344 3.960 0.069 0.000 0.292 78 G C -2.343 172.440 174.900 -0.196 0.000 1.415 78 G CA -0.786 44.235 45.100 -0.132 0.000 0.785 78 G HN -0.337 nan 8.290 nan 0.000 0.483 79 P HA -0.095 nan 4.420 nan 0.000 0.217 79 P C 0.982 178.167 177.300 -0.192 0.000 1.151 79 P CA 1.459 64.397 63.100 -0.270 0.000 0.849 79 P CB 0.242 31.961 31.700 0.032 0.000 0.787 80 D N -1.091 119.249 120.400 -0.100 0.000 2.178 80 D HA -0.137 4.545 4.640 0.069 0.000 0.201 80 D C 1.514 177.760 176.300 -0.089 0.000 0.980 80 D CA 0.967 54.926 54.000 -0.067 0.000 0.842 80 D CB -0.727 40.047 40.800 -0.043 0.000 0.948 80 D HN 0.215 nan 8.370 nan 0.000 0.472 81 D N 0.239 120.565 120.400 -0.123 0.000 2.144 81 D HA -0.075 4.606 4.640 0.069 0.000 0.200 81 D C 2.293 178.507 176.300 -0.144 0.000 0.978 81 D CA 0.349 54.278 54.000 -0.119 0.000 0.833 81 D CB -0.069 40.657 40.800 -0.123 0.000 0.961 81 D HN 0.292 nan 8.370 nan 0.000 0.470 82 I N 1.407 121.832 120.570 -0.241 0.000 2.163 82 I HA -0.272 3.939 4.170 0.069 0.000 0.243 82 I C 2.571 178.623 176.117 -0.108 0.000 1.085 82 I CA 1.056 62.194 61.300 -0.271 0.000 1.347 82 I CB -0.248 37.376 38.000 -0.628 0.000 1.044 82 I HN -0.079 nan 8.210 nan 0.000 0.408 83 A N 0.687 123.469 122.820 -0.063 0.000 1.908 83 A HA -0.258 4.103 4.320 0.069 0.000 0.218 83 A C 2.469 180.050 177.584 -0.004 0.000 1.181 83 A CA 1.799 53.837 52.037 0.003 0.000 0.627 83 A CB -0.681 18.328 19.000 0.013 0.000 0.818 83 A HN 0.344 nan 8.150 nan 0.000 0.445 84 R N -0.319 120.166 120.500 -0.025 0.000 2.073 84 R HA -0.113 4.269 4.340 0.069 0.000 0.234 84 R C 2.021 178.318 176.300 -0.006 0.000 1.134 84 R CA 1.874 57.963 56.100 -0.017 0.000 0.952 84 R CB -0.425 29.857 30.300 -0.029 0.000 0.850 84 R HN 0.568 nan 8.270 nan 0.000 0.433 85 I N 0.690 121.249 120.570 -0.018 0.000 2.179 85 I HA -0.267 3.944 4.170 0.069 0.000 0.242 85 I C 2.631 178.764 176.117 0.026 0.000 1.088 85 I CA 1.397 62.695 61.300 -0.002 0.000 1.357 85 I CB -0.435 37.553 38.000 -0.020 0.000 1.051 85 I HN 0.288 nan 8.210 nan 0.000 0.409 86 A N 0.748 123.587 122.820 0.031 0.000 1.908 86 A HA -0.197 4.164 4.320 0.069 0.000 0.218 86 A C 2.542 180.168 177.584 0.070 0.000 1.181 86 A CA 1.988 54.062 52.037 0.061 0.000 0.627 86 A CB -0.906 18.140 19.000 0.077 0.000 0.818 86 A HN 0.448 nan 8.150 nan 0.000 0.445 87 A N -0.849 122.006 122.820 0.058 0.000 1.933 87 A HA -0.030 4.331 4.320 0.069 0.000 0.218 87 A C 2.086 179.725 177.584 0.092 0.000 1.175 87 A CA 1.724 53.804 52.037 0.072 0.000 0.628 87 A CB -0.547 18.480 19.000 0.045 0.000 0.814 87 A HN 0.488 nan 8.150 nan 0.000 0.444 88 L N -0.184 121.079 121.223 0.067 0.000 2.046 88 L HA -0.112 4.269 4.340 0.069 0.000 0.208 88 L C 2.514 179.438 176.870 0.090 0.000 1.077 88 L CA 1.701 56.586 54.840 0.074 0.000 0.747 88 L CB -0.572 41.511 42.059 0.040 0.000 0.896 88 L HN 0.193 nan 8.230 nan 0.000 0.432 89 V N -0.467 119.491 119.914 0.073 0.000 2.407 89 V HA -0.192 3.969 4.120 0.069 0.000 0.248 89 V C 2.570 178.710 176.094 0.078 0.000 1.055 89 V CA 1.622 63.962 62.300 0.067 0.000 1.049 89 V CB -1.475 30.390 31.823 0.071 0.000 0.662 89 V HN 0.601 nan 8.190 nan 0.000 0.455 90 G N -1.770 107.093 108.800 0.104 0.000 2.442 90 G HA2 -0.313 3.689 3.960 0.069 0.000 0.219 90 G HA3 -0.313 3.689 3.960 0.069 0.000 0.219 90 G C 1.562 176.539 174.900 0.129 0.000 1.141 90 G CA 1.195 46.367 45.100 0.119 0.000 0.763 90 G HN 0.557 nan 8.290 nan 0.000 0.554 91 Y N 0.825 121.151 120.300 0.043 0.000 2.343 91 Y HA 0.164 4.755 4.550 0.069 0.000 0.294 91 Y C 2.477 178.395 175.900 0.030 0.000 1.122 91 Y CA 0.892 59.017 58.100 0.041 0.000 1.173 91 Y CB 0.324 38.806 38.460 0.037 0.000 1.077 91 Y HN 0.090 nan 8.280 nan 0.000 0.542 92 N N -0.772 118.016 118.700 0.147 0.000 2.457 92 N HA -0.052 4.730 4.740 0.069 0.000 0.180 92 N C 0.737 176.228 175.510 -0.031 0.000 1.050 92 N CA 1.162 54.249 53.050 0.063 0.000 0.906 92 N CB 0.074 38.602 38.487 0.068 0.000 0.968 92 N HN 0.087 nan 8.380 nan 0.000 0.445 93 S N 0.375 116.056 115.700 -0.031 0.000 2.664 93 S HA 0.154 4.665 4.470 0.069 0.000 0.245 93 S C 1.519 176.082 174.600 -0.061 0.000 1.019 93 S CA -0.397 57.769 58.200 -0.057 0.000 0.996 93 S CB 0.148 63.331 63.200 -0.029 0.000 0.878 93 S HN 0.382 nan 8.310 nan 0.000 0.493 94 M N 0.718 120.264 119.600 -0.089 0.000 2.149 94 M HA -0.066 4.456 4.480 0.069 0.000 0.261 94 M C 0.386 176.652 176.300 -0.056 0.000 1.064 94 M CA 1.796 57.046 55.300 -0.084 0.000 1.102 94 M CB -0.341 32.148 32.600 -0.185 0.000 1.369 94 M HN -0.118 nan 8.290 nan 0.000 0.408 95 D N 1.049 121.411 120.400 -0.063 0.000 2.339 95 D HA 0.249 4.930 4.640 0.069 0.000 0.217 95 D C 0.027 176.295 176.300 -0.054 0.000 1.050 95 D CA 0.263 54.245 54.000 -0.031 0.000 0.856 95 D CB 0.257 41.080 40.800 0.037 0.000 0.922 95 D HN 0.394 nan 8.370 nan 0.000 0.518 96 L N 1.932 123.111 121.223 -0.072 0.000 2.288 96 L HA 0.097 4.479 4.340 0.069 0.000 0.283 96 L C 1.032 177.861 176.870 -0.068 0.000 1.072 96 L CA -0.384 54.413 54.840 -0.072 0.000 0.862 96 L CB 0.947 42.959 42.059 -0.079 0.000 1.245 96 L HN -0.131 nan 8.230 nan 0.000 0.432 97 L N 3.800 124.979 121.223 -0.074 0.000 2.042 97 L HA -0.216 4.165 4.340 0.069 0.000 0.210 97 L C 2.205 178.971 176.870 -0.174 0.000 1.076 97 L CA 1.918 56.693 54.840 -0.108 0.000 0.749 97 L CB -0.402 41.598 42.059 -0.098 0.000 0.893 97 L HN 0.761 nan 8.230 nan 0.000 0.432 98 Q N -0.548 119.167 119.800 -0.141 0.000 2.364 98 Q HA -0.085 4.296 4.340 0.069 0.000 0.209 98 Q C 2.099 178.036 176.000 -0.105 0.000 0.977 98 Q CA 1.330 57.041 55.803 -0.153 0.000 0.885 98 Q CB -0.301 28.388 28.738 -0.081 0.000 0.941 98 Q HN 0.595 nan 8.270 nan 0.000 0.464 99 A N 1.017 123.798 122.820 -0.065 0.000 1.903 99 A HA -0.183 4.178 4.320 0.069 0.000 0.219 99 A C -0.367 177.240 177.584 0.039 0.000 1.191 99 A CA 1.690 53.726 52.037 -0.002 0.000 0.638 99 A CB -1.761 17.239 19.000 0.001 0.000 0.823 99 A HN 0.436 nan 8.150 nan 0.000 0.451 100 P HA -0.163 nan 4.420 nan 0.000 0.216 100 P C 1.063 178.491 177.300 0.213 0.000 1.150 100 P CA 1.598 64.767 63.100 0.114 0.000 0.843 100 P CB -0.269 31.502 31.700 0.118 0.000 0.787 101 H N -2.263 116.819 119.070 0.021 0.000 2.357 101 H HA -0.065 4.537 4.556 0.076 0.000 0.301 101 H C 2.022 177.361 175.328 0.019 0.000 1.082 101 H CA 1.095 57.156 56.048 0.022 0.000 1.342 101 H CB -0.224 29.536 29.762 -0.003 0.000 1.389 101 H HN 0.037 nan 8.280 nan 0.000 0.511 102 M N 0.943 120.629 119.600 0.145 0.000 2.086 102 M HA -0.119 4.402 4.480 0.069 0.000 0.261 102 M C 2.152 178.507 176.300 0.091 0.000 1.067 102 M CA 1.133 56.485 55.300 0.087 0.000 1.116 102 M CB -0.350 32.309 32.600 0.098 0.000 1.348 102 M HN 0.214 nan 8.290 nan 0.000 0.407 103 L N -0.296 120.997 121.223 0.117 0.000 2.043 103 L HA -0.198 4.183 4.340 0.069 0.000 0.212 103 L C 2.173 179.109 176.870 0.110 0.000 1.075 103 L CA 2.252 57.162 54.840 0.117 0.000 0.752 103 L CB -1.215 40.916 42.059 0.121 0.000 0.891 103 L HN 0.416 nan 8.230 nan 0.000 0.432 104 S N -0.151 115.620 115.700 0.118 0.000 2.365 104 S HA -0.166 4.346 4.470 0.069 0.000 0.225 104 S C 1.912 176.567 174.600 0.091 0.000 1.039 104 S CA 1.275 59.542 58.200 0.111 0.000 1.033 104 S CB -1.217 62.039 63.200 0.094 0.000 0.887 104 S HN 0.717 nan 8.310 nan 0.000 0.447 105 G N 1.447 110.283 108.800 0.059 0.000 2.402 105 G HA2 -0.119 3.882 3.960 0.069 0.000 0.216 105 G HA3 -0.119 3.882 3.960 0.069 0.000 0.216 105 G C 1.362 176.294 174.900 0.052 0.000 1.162 105 G CA 0.690 45.820 45.100 0.049 0.000 0.777 105 G HN 0.482 nan 8.290 nan 0.000 0.539 106 I N 0.277 120.864 120.570 0.028 0.000 2.179 106 I HA -0.159 4.053 4.170 0.069 0.000 0.242 106 I C 2.752 178.901 176.117 0.054 0.000 1.088 106 I CA 1.366 62.674 61.300 0.014 0.000 1.357 106 I CB -0.180 37.834 38.000 0.023 0.000 1.051 106 I HN 0.160 nan 8.210 nan 0.000 0.409 107 E N 1.559 121.816 120.200 0.094 0.000 2.051 107 E HA -0.261 4.131 4.350 0.069 0.000 0.192 107 E C 2.293 179.038 176.600 0.241 0.000 0.991 107 E CA 2.046 58.526 56.400 0.133 0.000 0.799 107 E CB -0.184 29.625 29.700 0.182 0.000 0.748 107 E HN 0.573 nan 8.360 nan 0.000 0.449 108 M N -0.782 118.971 119.600 0.255 0.000 2.159 108 M HA -0.024 4.497 4.480 0.069 0.000 0.263 108 M C 2.257 178.707 176.300 0.250 0.000 1.063 108 M CA 1.981 57.466 55.300 0.309 0.000 1.110 108 M CB -0.424 32.293 32.600 0.195 0.000 1.374 108 M HN 0.006 nan 8.290 nan 0.000 0.411 109 A N 1.673 124.585 122.820 0.153 0.000 1.972 109 A HA -0.030 4.332 4.320 0.069 0.000 0.219 109 A C 2.204 179.822 177.584 0.057 0.000 1.169 109 A CA 1.548 53.646 52.037 0.102 0.000 0.635 109 A CB -0.972 18.049 19.000 0.035 0.000 0.810 109 A HN 0.636 nan 8.150 nan 0.000 0.446 110 L N -2.681 118.548 121.223 0.010 0.000 2.056 110 L HA -0.203 4.179 4.340 0.069 0.000 0.207 110 L C 2.608 179.395 176.870 -0.138 0.000 1.078 110 L CA 1.326 56.097 54.840 -0.116 0.000 0.749 110 L CB -0.670 41.251 42.059 -0.230 0.000 0.901 110 L HN 0.598 nan 8.230 nan 0.000 0.433 111 W N 0.680 121.986 121.300 0.010 0.000 2.358 111 W HA -0.206 4.494 4.660 0.067 0.000 0.303 111 W C 2.375 178.894 176.519 0.000 0.000 1.208 111 W CA 1.134 58.480 57.345 0.002 0.000 1.274 111 W CB -0.427 29.043 29.460 0.017 0.000 1.138 111 W HN 0.207 nan 8.180 nan 0.000 0.515 112 D N 0.379 120.923 120.400 0.239 0.000 2.104 112 D HA -0.216 4.465 4.640 0.069 0.000 0.194 112 D C 2.092 178.450 176.300 0.097 0.000 0.994 112 D CA 1.483 55.579 54.000 0.159 0.000 0.830 112 D CB -0.451 40.452 40.800 0.172 0.000 0.959 112 D HN 0.092 nan 8.370 nan 0.000 0.452 113 L N -0.126 121.132 121.223 0.058 0.000 1.989 113 L HA -0.178 4.203 4.340 0.069 0.000 0.211 113 L C 2.468 179.327 176.870 -0.019 0.000 1.071 113 L CA 1.226 56.076 54.840 0.018 0.000 0.749 113 L CB -0.251 41.797 42.059 -0.018 0.000 0.890 113 L HN 0.168 nan 8.230 nan 0.000 0.431 114 L N -0.752 120.443 121.223 -0.047 0.000 2.093 114 L HA -0.139 4.242 4.340 0.069 0.000 0.208 114 L C 2.606 179.448 176.870 -0.047 0.000 1.085 114 L CA 1.204 55.994 54.840 -0.082 0.000 0.755 114 L CB -1.169 40.816 42.059 -0.123 0.000 0.904 114 L HN 0.441 nan 8.230 nan 0.000 0.435 115 G N -0.379 108.428 108.800 0.012 0.000 2.440 115 G HA2 -0.300 3.701 3.960 0.069 0.000 0.218 115 G HA3 -0.300 3.701 3.960 0.069 0.000 0.218 115 G C 1.721 176.607 174.900 -0.024 0.000 1.154 115 G CA 0.662 45.760 45.100 -0.005 0.000 0.767 115 G HN 0.196 nan 8.290 nan 0.000 0.552 116 R N -0.169 120.332 120.500 0.002 0.000 2.066 116 R HA 0.096 4.477 4.340 0.069 0.000 0.232 116 R C 2.658 178.952 176.300 -0.009 0.000 1.131 116 R CA 1.172 57.283 56.100 0.018 0.000 0.955 116 R CB -0.336 30.002 30.300 0.063 0.000 0.851 116 R HN 0.224 nan 8.270 nan 0.000 0.432 117 R N 0.362 120.814 120.500 -0.080 0.000 2.081 117 R HA -0.080 4.301 4.340 0.069 0.000 0.235 117 R C 1.440 177.646 176.300 -0.156 0.000 1.131 117 R CA 1.427 57.384 56.100 -0.239 0.000 0.960 117 R CB -0.148 29.869 30.300 -0.470 0.000 0.856 117 R HN 0.271 nan 8.270 nan 0.000 0.436 118 L N 0.704 121.860 121.223 -0.112 0.000 2.592 118 L HA 0.138 4.519 4.340 0.069 0.000 0.227 118 L C 0.363 177.194 176.870 -0.064 0.000 1.127 118 L CA -0.080 54.709 54.840 -0.085 0.000 0.884 118 L CB 0.294 42.304 42.059 -0.081 0.000 1.065 118 L HN 0.019 nan 8.230 nan 0.000 0.457 119 S N 0.660 116.328 115.700 -0.053 0.000 3.559 119 S HA -0.179 4.332 4.470 0.069 0.000 0.369 119 S C 0.281 174.834 174.600 -0.079 0.000 0.987 119 S CA 0.557 58.729 58.200 -0.047 0.000 1.187 119 S CB -1.050 62.132 63.200 -0.031 0.000 0.914 119 S HN 0.574 nan 8.310 nan 0.000 0.480 120 A N 0.734 123.491 122.820 -0.105 0.000 2.386 120 A HA 0.809 5.170 4.320 0.069 0.000 0.311 120 A C -2.875 174.561 177.584 -0.246 0.000 1.068 120 A CA -2.109 49.818 52.037 -0.183 0.000 0.743 120 A CB 1.225 20.128 19.000 -0.162 0.000 1.258 120 A HN 0.133 nan 8.150 nan 0.000 0.429 121 P HA 0.244 nan 4.420 nan 0.000 0.269 121 P C 0.972 177.980 177.300 -0.487 0.000 1.209 121 P CA 0.493 63.250 63.100 -0.571 0.000 0.776 121 P CB 0.929 31.871 31.700 -1.263 0.000 0.876 122 A N 4.286 126.974 122.820 -0.219 0.000 1.917 122 A HA -0.188 4.173 4.320 0.069 0.000 0.219 122 A C 1.918 179.428 177.584 -0.125 0.000 1.182 122 A CA 1.850 53.850 52.037 -0.061 0.000 0.633 122 A CB -1.790 17.233 19.000 0.038 0.000 0.819 122 A HN 0.840 nan 8.150 nan 0.000 0.448 123 W N -1.049 120.246 121.300 -0.009 0.000 2.374 123 W HA 0.001 4.699 4.660 0.063 0.000 0.288 123 W C 1.979 178.527 176.519 0.049 0.000 1.218 123 W CA 1.051 58.417 57.345 0.036 0.000 1.245 123 W CB -1.097 28.417 29.460 0.089 0.000 1.126 123 W HN 0.397 nan 8.180 nan 0.000 0.545 124 A N 2.005 124.625 122.820 -0.333 0.000 1.872 124 A HA -0.069 4.293 4.320 0.069 0.000 0.214 124 A C 2.303 179.837 177.584 -0.083 0.000 1.187 124 A CA 1.636 53.529 52.037 -0.239 0.000 0.614 124 A CB -1.095 17.520 19.000 -0.641 0.000 0.826 124 A HN 0.311 nan 8.150 nan 0.000 0.442 125 L N -0.532 120.642 121.223 -0.081 0.000 2.131 125 L HA -0.147 4.234 4.340 0.069 0.000 0.210 125 L C 2.342 179.278 176.870 0.110 0.000 1.092 125 L CA 0.827 55.723 54.840 0.093 0.000 0.759 125 L CB -0.497 41.726 42.059 0.274 0.000 0.903 125 L HN 0.362 nan 8.230 nan 0.000 0.435 126 L N -0.547 120.601 121.223 -0.125 0.000 2.376 126 L HA -0.041 4.340 4.340 0.069 0.000 0.219 126 L C 1.480 178.190 176.870 -0.267 0.000 1.133 126 L CA 0.967 55.614 54.840 -0.321 0.000 0.816 126 L CB -0.296 41.486 42.059 -0.461 0.000 0.933 126 L HN 0.576 nan 8.230 nan 0.000 0.449 127 G N -2.370 106.336 108.800 -0.157 0.000 2.205 127 G HA2 -0.220 3.781 3.960 0.069 0.000 0.180 127 G HA3 -0.220 3.781 3.960 0.069 0.000 0.180 127 G C -0.194 174.658 174.900 -0.080 0.000 1.004 127 G CA -0.707 44.311 45.100 -0.137 0.000 0.670 127 G HN 0.078 nan 8.290 nan 0.000 0.496 128 Y N 1.511 121.904 120.300 0.155 0.000 2.301 128 Y HA 0.494 5.084 4.550 0.068 0.000 0.325 128 Y C 1.724 177.809 175.900 0.308 0.000 1.203 128 Y CA -0.260 57.959 58.100 0.200 0.000 1.255 128 Y CB 1.779 40.357 38.460 0.195 0.000 1.232 128 Y HN 0.205 nan 8.280 nan 0.000 0.501 129 S N -0.012 115.920 115.700 0.386 0.000 2.524 129 S HA 0.669 5.180 4.470 0.069 0.000 0.215 129 S C 0.329 175.063 174.600 0.225 0.000 0.986 129 S CA 0.207 58.591 58.200 0.308 0.000 0.911 129 S CB 0.075 63.382 63.200 0.179 0.000 0.805 129 S HN 0.668 nan 8.310 nan 0.000 0.501 130 A N 0.675 123.448 122.820 -0.078 0.000 2.594 130 A HA 0.759 5.120 4.320 0.069 0.000 0.295 130 A C -0.820 176.004 177.584 -1.266 0.000 1.071 130 A CA -0.525 51.127 52.037 -0.642 0.000 0.685 130 A CB 1.383 20.007 19.000 -0.627 0.000 1.285 130 A HN 0.237 nan 8.150 nan 0.000 0.405 131 S N 1.088 115.854 115.700 -1.557 0.000 2.498 131 S HA 0.527 5.038 4.470 0.069 0.000 0.324 131 S C -0.648 173.423 174.600 -0.881 0.000 1.071 131 S CA -0.562 56.825 58.200 -1.356 0.000 1.113 131 S CB -0.135 62.151 63.200 -1.523 0.000 0.976 131 S HN 0.634 nan 8.310 nan 0.000 0.462 132 H N 2.391 121.150 119.070 -0.519 0.000 2.482 132 H HA 0.355 4.952 4.556 0.068 0.000 0.344 132 H C 1.059 176.206 175.328 -0.303 0.000 1.151 132 H CA -0.289 55.551 56.048 -0.348 0.000 1.300 132 H CB 0.975 30.559 29.762 -0.296 0.000 1.494 132 H HN 0.778 nan 8.280 nan 0.000 0.542 133 G N 1.595 110.351 108.800 -0.073 0.000 2.432 133 G HA2 0.135 4.136 3.960 0.069 0.000 0.239 133 G HA3 0.135 4.136 3.960 0.069 0.000 0.239 133 G C -0.181 174.671 174.900 -0.079 0.000 1.291 133 G CA -0.396 44.653 45.100 -0.084 0.000 0.863 133 G HN 0.396 nan 8.290 nan 0.000 0.560 134 K N 1.786 122.141 120.400 -0.075 0.000 2.397 134 K HA 0.274 4.635 4.320 0.069 0.000 0.253 134 K C -0.367 176.254 176.600 0.035 0.000 0.932 134 K CA -0.945 55.330 56.287 -0.019 0.000 0.795 134 K CB 2.869 35.335 32.500 -0.057 0.000 1.159 134 K HN 0.621 nan 8.250 nan 0.000 0.424 135 R N 3.858 124.412 120.500 0.090 0.000 2.296 135 R HA 0.143 4.524 4.340 0.069 0.000 0.323 135 R C -2.152 174.248 176.300 0.166 0.000 1.067 135 R CA -1.170 54.988 56.100 0.097 0.000 0.946 135 R CB 0.394 30.758 30.300 0.107 0.000 0.991 135 R HN 0.262 nan 8.270 nan 0.000 0.448 136 P HA 0.029 nan 4.420 nan 0.000 0.276 136 P C -1.597 175.916 177.300 0.356 0.000 1.230 136 P CA 0.005 63.214 63.100 0.181 0.000 0.776 136 P CB 0.461 32.131 31.700 -0.050 0.000 0.888 137 Y N 1.151 121.613 120.300 0.268 0.000 2.409 137 Y HA 0.751 5.356 4.550 0.091 0.000 0.339 137 Y C -0.795 175.089 175.900 -0.026 0.000 1.033 137 Y CA -1.940 56.238 58.100 0.129 0.000 1.094 137 Y CB 1.009 39.491 38.460 0.037 0.000 1.210 137 Y HN 0.497 nan 8.280 nan 0.000 0.456 138 A N 2.643 125.293 122.820 -0.283 0.000 2.301 138 A HA 0.505 4.867 4.320 0.069 0.000 0.298 138 A C -0.202 177.265 177.584 -0.193 0.000 1.185 138 A CA -0.592 51.093 52.037 -0.587 0.000 0.830 138 A CB 0.373 18.554 19.000 -1.365 0.000 1.112 138 A HN 0.806 nan 8.150 nan 0.000 0.508 139 S N 2.798 118.425 115.700 -0.122 0.000 2.399 139 S HA 0.566 5.077 4.470 0.069 0.000 0.301 139 S C -0.356 174.114 174.600 -0.216 0.000 1.093 139 S CA -0.399 57.782 58.200 -0.032 0.000 1.077 139 S CB -0.776 62.480 63.200 0.093 0.000 0.980 139 S HN 0.524 nan 8.310 nan 0.000 0.494 140 L N 3.875 124.850 121.223 -0.413 0.000 2.319 140 L HA 0.666 5.047 4.340 0.069 0.000 0.267 140 L C -0.521 176.144 176.870 -0.341 0.000 1.011 140 L CA -1.266 53.259 54.840 -0.525 0.000 0.818 140 L CB 1.493 42.905 42.059 -1.078 0.000 1.316 140 L HN 0.455 nan 8.230 nan 0.000 0.432 141 L N 0.919 122.066 121.223 -0.127 0.000 2.289 141 L HA 0.444 4.826 4.340 0.069 0.000 0.285 141 L C -0.587 176.454 176.870 0.285 0.000 1.049 141 L CA 0.230 55.122 54.840 0.087 0.000 0.804 141 L CB 0.700 42.806 42.059 0.079 0.000 1.195 141 L HN 0.200 nan 8.230 nan 0.000 0.428 142 F N 3.268 123.445 119.950 0.380 0.000 2.607 142 F HA 0.274 4.845 4.527 0.073 0.000 0.374 142 F C 1.538 177.426 175.800 0.146 0.000 1.104 142 F CA 0.907 59.063 58.000 0.259 0.000 1.296 142 F CB 0.448 39.518 39.000 0.117 0.000 1.085 142 F HN 0.671 nan 8.300 nan 0.000 0.584 143 G N 2.297 111.271 108.800 0.288 0.000 2.606 143 G HA2 0.016 4.017 3.960 0.069 0.000 0.252 143 G HA3 0.016 4.017 3.960 0.069 0.000 0.252 143 G C 0.405 175.383 174.900 0.130 0.000 1.206 143 G CA -0.586 44.614 45.100 0.168 0.000 0.861 143 G HN 0.666 nan 8.290 nan 0.000 0.561 144 D N -0.902 119.548 120.400 0.085 0.000 2.264 144 D HA -0.003 4.679 4.640 0.069 0.000 0.208 144 D C 1.680 177.996 176.300 0.026 0.000 0.966 144 D CA 1.451 55.481 54.000 0.051 0.000 0.864 144 D CB 0.122 40.946 40.800 0.040 0.000 0.933 144 D HN 0.507 nan 8.370 nan 0.000 0.499 145 T N -3.699 110.872 114.554 0.028 0.000 2.907 145 T HA 0.399 4.790 4.350 0.069 0.000 0.292 145 T C -2.344 172.359 174.700 0.004 0.000 1.043 145 T CA -1.978 60.126 62.100 0.007 0.000 1.003 145 T CB 2.829 71.701 68.868 0.006 0.000 1.084 145 T HN -0.373 nan 8.240 nan 0.000 0.483 146 P HA -0.157 nan 4.420 nan 0.000 0.216 146 P C 1.635 178.919 177.300 -0.026 0.000 1.150 146 P CA 1.235 64.317 63.100 -0.030 0.000 0.837 146 P CB 0.101 31.777 31.700 -0.040 0.000 0.786 147 Q N 0.741 120.534 119.800 -0.013 0.000 2.170 147 Q HA -0.200 4.182 4.340 0.069 0.000 0.203 147 Q C 1.958 177.962 176.000 0.006 0.000 0.976 147 Q CA 1.829 57.629 55.803 -0.005 0.000 0.858 147 Q CB -1.018 27.720 28.738 -0.001 0.000 0.907 147 Q HN 0.247 nan 8.270 nan 0.000 0.433 148 E N -0.598 119.613 120.200 0.017 0.000 2.072 148 E HA -0.133 4.258 4.350 0.069 0.000 0.191 148 E C 1.875 178.503 176.600 0.048 0.000 0.985 148 E CA 1.605 58.028 56.400 0.039 0.000 0.801 148 E CB -0.016 29.716 29.700 0.053 0.000 0.750 148 E HN 0.471 nan 8.360 nan 0.000 0.452 149 T N 1.626 116.187 114.554 0.010 0.000 2.684 149 T HA -0.183 4.208 4.350 0.069 0.000 0.267 149 T C 1.826 176.445 174.700 -0.135 0.000 1.036 149 T CA 1.050 63.082 62.100 -0.113 0.000 1.148 149 T CB -0.285 68.457 68.868 -0.209 0.000 0.863 149 T HN 0.067 nan 8.240 nan 0.000 0.436 150 L N 1.555 122.730 121.223 -0.080 0.000 1.990 150 L HA -0.112 4.269 4.340 0.069 0.000 0.213 150 L C 2.353 179.235 176.870 0.019 0.000 1.072 150 L CA 1.897 56.712 54.840 -0.042 0.000 0.755 150 L CB -0.603 41.440 42.059 -0.027 0.000 0.889 150 L HN 0.068 nan 8.230 nan 0.000 0.432 151 E N -0.187 120.034 120.200 0.034 0.000 2.106 151 E HA -0.191 4.200 4.350 0.069 0.000 0.192 151 E C 2.386 179.040 176.600 0.089 0.000 0.984 151 E CA 1.036 57.468 56.400 0.054 0.000 0.806 151 E CB -0.226 29.501 29.700 0.044 0.000 0.750 151 E HN 0.550 nan 8.360 nan 0.000 0.458 152 R N 0.418 120.999 120.500 0.134 0.000 2.081 152 R HA -0.065 4.316 4.340 0.069 0.000 0.235 152 R C 2.354 178.802 176.300 0.246 0.000 1.131 152 R CA 1.290 57.508 56.100 0.197 0.000 0.960 152 R CB -0.305 30.183 30.300 0.313 0.000 0.856 152 R HN 0.111 nan 8.270 nan 0.000 0.436 153 A N 1.115 124.149 122.820 0.356 0.000 1.877 153 A HA -0.184 4.178 4.320 0.069 0.000 0.216 153 A C 2.098 179.772 177.584 0.151 0.000 1.186 153 A CA 1.300 53.523 52.037 0.310 0.000 0.620 153 A CB -0.395 18.752 19.000 0.245 0.000 0.822 153 A HN 0.223 nan 8.150 nan 0.000 0.443 154 R N -0.624 119.940 120.500 0.107 0.000 2.083 154 R HA -0.113 4.269 4.340 0.069 0.000 0.237 154 R C 2.501 178.848 176.300 0.077 0.000 1.137 154 R CA 1.292 57.437 56.100 0.075 0.000 0.951 154 R CB -0.484 29.848 30.300 0.053 0.000 0.851 154 R HN 0.524 nan 8.270 nan 0.000 0.434 155 A N 1.110 123.979 122.820 0.081 0.000 1.902 155 A HA -0.135 4.227 4.320 0.069 0.000 0.217 155 A C 2.361 180.004 177.584 0.099 0.000 1.181 155 A CA 1.727 53.810 52.037 0.077 0.000 0.623 155 A CB -0.667 18.373 19.000 0.068 0.000 0.818 155 A HN 0.420 nan 8.150 nan 0.000 0.443 156 A N -0.372 122.510 122.820 0.102 0.000 1.902 156 A HA -0.185 4.176 4.320 0.069 0.000 0.217 156 A C 2.272 179.990 177.584 0.224 0.000 1.181 156 A CA 1.763 53.889 52.037 0.149 0.000 0.623 156 A CB -0.536 18.469 19.000 0.009 0.000 0.818 156 A HN 0.550 nan 8.150 nan 0.000 0.443 157 R N -0.492 120.096 120.500 0.146 0.000 2.091 157 R HA -0.128 4.253 4.340 0.069 0.000 0.238 157 R C 2.393 178.742 176.300 0.080 0.000 1.136 157 R CA 1.562 57.731 56.100 0.115 0.000 0.959 157 R CB -0.274 30.074 30.300 0.081 0.000 0.856 157 R HN 0.511 nan 8.270 nan 0.000 0.437 158 R N 0.126 120.670 120.500 0.072 0.000 2.105 158 R HA -0.115 4.266 4.340 0.069 0.000 0.239 158 R C 1.355 177.679 176.300 0.040 0.000 1.135 158 R CA 1.551 57.679 56.100 0.047 0.000 0.967 158 R CB -0.166 30.161 30.300 0.044 0.000 0.861 158 R HN 0.305 nan 8.270 nan 0.000 0.442 159 D N -1.312 119.135 120.400 0.078 0.000 2.363 159 D HA 0.017 4.699 4.640 0.069 0.000 0.220 159 D C 1.135 177.399 176.300 -0.059 0.000 0.994 159 D CA 1.138 55.175 54.000 0.062 0.000 0.890 159 D CB 0.500 41.409 40.800 0.181 0.000 0.906 159 D HN 0.500 nan 8.370 nan 0.000 0.530 160 G N -0.233 108.531 108.800 -0.061 0.000 2.184 160 G HA2 -0.226 3.775 3.960 0.069 0.000 0.206 160 G HA3 -0.226 3.775 3.960 0.069 0.000 0.206 160 G C 0.050 174.796 174.900 -0.258 0.000 0.995 160 G CA -0.658 44.334 45.100 -0.181 0.000 0.651 160 G HN 0.192 nan 8.290 nan 0.000 0.511 161 F N 1.080 121.012 119.950 -0.030 0.000 2.456 161 F HA 0.573 5.129 4.527 0.049 0.000 0.358 161 F C 1.296 177.087 175.800 -0.014 0.000 1.095 161 F CA 0.428 58.412 58.000 -0.027 0.000 1.216 161 F CB 1.741 40.732 39.000 -0.015 0.000 1.125 161 F HN 0.133 nan 8.300 nan 0.000 0.549 162 A N 2.826 125.736 122.820 0.149 0.000 2.390 162 A HA 0.710 5.071 4.320 0.069 0.000 0.232 162 A C 0.389 178.033 177.584 0.100 0.000 1.233 162 A CA 0.362 52.454 52.037 0.093 0.000 0.907 162 A CB -0.175 18.851 19.000 0.042 0.000 0.967 162 A HN 0.687 nan 8.150 nan 0.000 0.512 163 A N 0.066 122.983 122.820 0.162 0.000 2.427 163 A HA 0.634 4.996 4.320 0.069 0.000 0.298 163 A C -0.702 176.929 177.584 0.079 0.000 1.036 163 A CA -0.078 52.018 52.037 0.099 0.000 0.701 163 A CB 1.195 20.282 19.000 0.145 0.000 1.250 163 A HN 1.294 nan 8.150 nan 0.000 0.412 164 V N -0.605 119.264 119.914 -0.075 0.000 2.925 164 V HA 0.803 4.965 4.120 0.069 0.000 0.311 164 V C -0.696 175.196 176.094 -0.337 0.000 1.104 164 V CA -0.929 61.257 62.300 -0.190 0.000 0.954 164 V CB 1.815 33.484 31.823 -0.257 0.000 1.022 164 V HN 0.970 nan 8.190 nan 0.000 0.427 165 K N 2.642 122.818 120.400 -0.374 0.000 2.244 165 K HA 0.659 5.021 4.320 0.069 0.000 0.260 165 K C -1.866 174.448 176.600 -0.477 0.000 0.951 165 K CA -0.589 55.434 56.287 -0.439 0.000 0.826 165 K CB 1.470 33.725 32.500 -0.407 0.000 1.108 165 K HN 0.682 nan 8.250 nan 0.000 0.433 166 F N 1.446 121.136 119.950 -0.433 0.000 2.443 166 F HA 0.549 5.123 4.527 0.078 0.000 0.335 166 F C 0.812 176.286 175.800 -0.542 0.000 1.104 166 F CA -0.029 57.536 58.000 -0.724 0.000 1.013 166 F CB 2.223 40.336 39.000 -1.478 0.000 1.136 166 F HN 0.631 nan 8.300 nan 0.000 0.470 167 G N 1.487 110.235 108.800 -0.087 0.000 2.660 167 G HA2 0.560 4.561 3.960 0.069 0.000 0.294 167 G HA3 0.560 4.561 3.960 0.069 0.000 0.294 167 G C -1.663 173.605 174.900 0.614 0.000 1.369 167 G CA -0.565 44.731 45.100 0.327 0.000 0.912 167 G HN 0.722 nan 8.290 nan 0.000 0.479 168 W N -0.517 120.955 121.300 0.286 0.000 1.967 168 W HA -0.025 4.678 4.660 0.072 0.000 0.272 168 W C 1.828 178.470 176.519 0.204 0.000 1.108 168 W CA 1.998 59.436 57.345 0.156 0.000 1.071 168 W CB -1.467 28.038 29.460 0.076 0.000 0.892 168 W HN 2.340 nan 8.180 nan 0.000 0.541 169 G N -0.790 108.263 108.800 0.421 0.000 2.596 169 G HA2 -0.282 3.720 3.960 0.069 0.000 0.295 169 G HA3 -0.282 3.720 3.960 0.069 0.000 0.295 169 G C -1.281 173.695 174.900 0.127 0.000 1.240 169 G CA 0.848 46.100 45.100 0.253 0.000 0.985 169 G HN 0.704 nan 8.290 nan 0.000 0.555 170 P HA 0.273 nan 4.420 nan 0.000 0.245 170 P C 0.888 178.089 177.300 -0.165 0.000 1.212 170 P CA -0.072 62.994 63.100 -0.055 0.000 0.774 170 P CB 0.121 31.782 31.700 -0.065 0.000 0.999 171 I N 0.605 121.025 120.570 -0.249 0.000 2.683 171 I HA 0.187 4.399 4.170 0.069 0.000 0.286 171 I C 1.520 177.429 176.117 -0.346 0.000 1.175 171 I CA 1.154 62.203 61.300 -0.419 0.000 1.429 171 I CB -0.509 37.107 38.000 -0.640 0.000 1.371 171 I HN 0.316 nan 8.210 nan 0.000 0.569 172 G N 6.055 114.682 108.800 -0.289 0.000 2.189 172 G HA2 -0.364 3.637 3.960 0.069 0.000 0.267 172 G HA3 -0.364 3.637 3.960 0.069 0.000 0.267 172 G C 1.368 176.119 174.900 -0.249 0.000 0.975 172 G CA 0.733 45.641 45.100 -0.319 0.000 0.644 172 G HN 0.653 nan 8.290 nan 0.000 0.537 173 R N 0.220 120.608 120.500 -0.187 0.000 2.240 173 R HA 0.293 4.675 4.340 0.069 0.000 0.203 173 R C 1.923 178.187 176.300 -0.060 0.000 1.011 173 R CA 0.977 57.006 56.100 -0.119 0.000 1.007 173 R CB 0.147 30.391 30.300 -0.094 0.000 0.911 173 R HN 0.480 nan 8.270 nan 0.000 0.468 174 G N -0.268 108.502 108.800 -0.050 0.000 3.340 174 G HA2 0.108 4.109 3.960 0.069 0.000 0.176 174 G HA3 0.108 4.109 3.960 0.069 0.000 0.176 174 G C -0.417 174.478 174.900 -0.008 0.000 1.103 174 G CA -0.161 44.923 45.100 -0.026 0.000 0.779 174 G HN 0.164 nan 8.290 nan 0.000 0.673 175 T N -1.172 113.372 114.554 -0.017 0.000 2.849 175 T HA 0.372 4.763 4.350 0.069 0.000 0.284 175 T C 1.409 176.101 174.700 -0.014 0.000 1.004 175 T CA -0.033 62.060 62.100 -0.011 0.000 1.021 175 T CB 1.574 70.430 68.868 -0.019 0.000 1.013 175 T HN 0.215 nan 8.240 nan 0.000 0.527 176 V N 1.760 121.667 119.914 -0.012 0.000 2.332 176 V HA -0.157 4.004 4.120 0.069 0.000 0.248 176 V C 3.051 179.124 176.094 -0.036 0.000 1.055 176 V CA 2.377 64.664 62.300 -0.021 0.000 1.038 176 V CB -1.600 30.206 31.823 -0.029 0.000 0.651 176 V HN 1.091 nan 8.190 nan 0.000 0.450 177 A N -0.120 122.680 122.820 -0.034 0.000 1.902 177 A HA -0.128 4.234 4.320 0.069 0.000 0.217 177 A C 2.426 179.979 177.584 -0.052 0.000 1.181 177 A CA 2.094 54.108 52.037 -0.039 0.000 0.623 177 A CB -0.755 18.226 19.000 -0.031 0.000 0.818 177 A HN 0.581 nan 8.150 nan 0.000 0.443 178 A N -0.008 122.778 122.820 -0.057 0.000 1.902 178 A HA -0.174 4.188 4.320 0.069 0.000 0.217 178 A C 1.750 179.264 177.584 -0.117 0.000 1.181 178 A CA 1.871 53.862 52.037 -0.077 0.000 0.623 178 A CB -0.554 18.401 19.000 -0.074 0.000 0.818 178 A HN 0.456 nan 8.150 nan 0.000 0.443 179 D N 0.135 120.464 120.400 -0.118 0.000 2.144 179 D HA -0.034 4.647 4.640 0.069 0.000 0.199 179 D C 2.223 178.444 176.300 -0.133 0.000 0.984 179 D CA 1.411 55.312 54.000 -0.164 0.000 0.834 179 D CB -0.437 40.298 40.800 -0.109 0.000 0.955 179 D HN 0.423 nan 8.370 nan 0.000 0.465 180 A N 1.288 124.057 122.820 -0.084 0.000 1.883 180 A HA -0.205 4.157 4.320 0.069 0.000 0.217 180 A C 1.829 179.374 177.584 -0.066 0.000 1.186 180 A CA 1.794 53.793 52.037 -0.063 0.000 0.624 180 A CB -0.435 18.537 19.000 -0.047 0.000 0.822 180 A HN 0.037 nan 8.150 nan 0.000 0.444 181 D N -0.438 119.919 120.400 -0.071 0.000 2.117 181 D HA -0.137 4.544 4.640 0.069 0.000 0.197 181 D C 2.206 178.459 176.300 -0.078 0.000 0.987 181 D CA 1.230 55.191 54.000 -0.065 0.000 0.829 181 D CB -0.348 40.416 40.800 -0.060 0.000 0.961 181 D HN 0.423 nan 8.370 nan 0.000 0.460 182 Q N 0.114 119.843 119.800 -0.119 0.000 2.050 182 Q HA -0.074 4.307 4.340 0.069 0.000 0.202 182 Q C 2.614 178.597 176.000 -0.029 0.000 0.980 182 Q CA 0.748 56.474 55.803 -0.129 0.000 0.840 182 Q CB -0.227 28.282 28.738 -0.381 0.000 0.898 182 Q HN 0.405 nan 8.270 nan 0.000 0.424 183 I N 0.237 120.783 120.570 -0.040 0.000 2.353 183 I HA -0.227 3.985 4.170 0.069 0.000 0.248 183 I C 2.261 178.370 176.117 -0.012 0.000 1.119 183 I CA 0.616 61.940 61.300 0.039 0.000 1.417 183 I CB -0.152 37.860 38.000 0.020 0.000 1.078 183 I HN 0.167 nan 8.210 nan 0.000 0.421 184 M N 0.241 119.820 119.600 -0.034 0.000 2.175 184 M HA -0.126 4.395 4.480 0.069 0.000 0.264 184 M C 2.592 178.863 176.300 -0.049 0.000 1.063 184 M CA 1.680 56.958 55.300 -0.037 0.000 1.119 184 M CB -1.277 31.303 32.600 -0.034 0.000 1.377 184 M HN 0.291 nan 8.290 nan 0.000 0.415 185 A N 0.383 123.163 122.820 -0.066 0.000 1.902 185 A HA 0.015 4.376 4.320 0.069 0.000 0.217 185 A C 2.467 179.969 177.584 -0.137 0.000 1.181 185 A CA 2.031 54.016 52.037 -0.086 0.000 0.623 185 A CB -0.883 18.063 19.000 -0.090 0.000 0.818 185 A HN 0.458 nan 8.150 nan 0.000 0.443 186 A N -0.003 122.684 122.820 -0.222 0.000 1.883 186 A HA -0.192 4.170 4.320 0.069 0.000 0.217 186 A C 2.195 179.732 177.584 -0.078 0.000 1.186 186 A CA 2.319 54.167 52.037 -0.315 0.000 0.624 186 A CB -0.492 18.233 19.000 -0.459 0.000 0.822 186 A HN 0.471 nan 8.150 nan 0.000 0.444 187 R N 0.396 120.866 120.500 -0.050 0.000 2.083 187 R HA -0.160 4.221 4.340 0.069 0.000 0.237 187 R C 2.062 178.354 176.300 -0.012 0.000 1.137 187 R CA 2.284 58.372 56.100 -0.020 0.000 0.951 187 R CB -0.821 29.466 30.300 -0.021 0.000 0.851 187 R HN 0.702 nan 8.270 nan 0.000 0.434 188 E N -1.225 118.961 120.200 -0.022 0.000 2.085 188 E HA -0.139 4.252 4.350 0.069 0.000 0.194 188 E C 1.727 178.326 176.600 -0.002 0.000 0.994 188 E CA 1.492 57.884 56.400 -0.013 0.000 0.801 188 E CB -0.517 29.171 29.700 -0.020 0.000 0.743 188 E HN 0.543 nan 8.360 nan 0.000 0.453 189 G N 0.943 109.742 108.800 -0.002 0.000 2.403 189 G HA2 -0.211 3.790 3.960 0.069 0.000 0.216 189 G HA3 -0.211 3.790 3.960 0.069 0.000 0.216 189 G C 1.477 176.406 174.900 0.049 0.000 1.154 189 G CA 0.613 45.728 45.100 0.025 0.000 0.784 189 G HN 0.298 nan 8.290 nan 0.000 0.538 190 L N 0.674 121.931 121.223 0.055 0.000 2.109 190 L HA 0.356 4.737 4.340 0.069 0.000 0.207 190 L C 1.277 178.170 176.870 0.039 0.000 1.086 190 L CA 1.733 56.611 54.840 0.063 0.000 0.760 190 L CB -0.519 41.578 42.059 0.064 0.000 0.910 190 L HN 0.567 nan 8.230 nan 0.000 0.437 191 G N -2.111 106.703 108.800 0.024 0.000 2.662 191 G HA2 -0.131 3.870 3.960 0.069 0.000 0.686 191 G HA3 -0.131 3.870 3.960 0.069 0.000 0.686 191 G C -2.130 172.776 174.900 0.009 0.000 1.271 191 G CA -0.250 44.859 45.100 0.016 0.000 0.816 191 G HN 0.096 nan 8.290 nan 0.000 0.608 192 P HA 0.095 nan 4.420 nan 0.000 0.225 192 P C 0.623 177.925 177.300 0.003 0.000 1.156 192 P CA 1.353 64.454 63.100 0.002 0.000 0.787 192 P CB 0.242 31.943 31.700 0.002 0.000 0.802 193 D N -0.232 120.172 120.400 0.006 0.000 2.354 193 D HA 0.081 4.762 4.640 0.069 0.000 0.209 193 D C 1.418 177.723 176.300 0.008 0.000 1.015 193 D CA 0.361 54.365 54.000 0.007 0.000 0.867 193 D CB -0.212 40.593 40.800 0.008 0.000 0.933 193 D HN 0.115 nan 8.370 nan 0.000 0.520 194 G N 0.574 109.380 108.800 0.009 0.000 2.606 194 G HA2 0.138 4.140 3.960 0.069 0.000 0.252 194 G HA3 0.138 4.140 3.960 0.069 0.000 0.252 194 G C -0.195 174.698 174.900 -0.013 0.000 1.206 194 G CA -0.420 44.686 45.100 0.011 0.000 0.861 194 G HN -0.121 nan 8.290 nan 0.000 0.561 195 D N 0.076 120.461 120.400 -0.025 0.000 2.249 195 D HA 0.290 4.971 4.640 0.069 0.000 0.246 195 D C -0.457 175.744 176.300 -0.165 0.000 1.114 195 D CA -0.039 53.908 54.000 -0.088 0.000 0.854 195 D CB 2.268 43.023 40.800 -0.075 0.000 1.132 195 D HN 0.109 nan 8.370 nan 0.000 0.461 196 L N 2.929 124.024 121.223 -0.214 0.000 2.356 196 L HA 0.505 4.887 4.340 0.069 0.000 0.277 196 L C -1.365 175.241 176.870 -0.441 0.000 0.996 196 L CA -0.375 54.318 54.840 -0.244 0.000 0.822 196 L CB 1.514 43.505 42.059 -0.114 0.000 1.256 196 L HN 0.235 nan 8.230 nan 0.000 0.413 197 M N 4.512 123.752 119.600 -0.601 0.000 2.644 197 M HA 0.714 5.236 4.480 0.069 0.000 0.304 197 M C -1.180 174.833 176.300 -0.478 0.000 1.215 197 M CA -0.580 54.181 55.300 -0.899 0.000 0.871 197 M CB 2.433 33.884 32.600 -1.915 0.000 1.740 197 M HN 0.201 nan 8.290 nan 0.000 0.464 198 V N 0.694 120.412 119.914 -0.327 0.000 2.577 198 V HA 0.509 4.671 4.120 0.069 0.000 0.303 198 V C -1.553 174.572 176.094 0.051 0.000 1.042 198 V CA -0.664 61.623 62.300 -0.021 0.000 0.872 198 V CB 2.054 33.938 31.823 0.102 0.000 0.998 198 V HN 0.798 nan 8.190 nan 0.000 0.423 199 D N 3.316 123.774 120.400 0.097 0.000 2.425 199 D HA 0.378 5.060 4.640 0.069 0.000 0.240 199 D C 0.420 176.664 176.300 -0.093 0.000 1.080 199 D CA -0.345 53.688 54.000 0.055 0.000 0.836 199 D CB 2.215 43.092 40.800 0.129 0.000 1.125 199 D HN 0.400 nan 8.370 nan 0.000 0.525 200 V N 1.500 121.274 119.914 -0.234 0.000 3.542 200 V HA 0.408 4.570 4.120 0.069 0.000 0.296 200 V C 1.239 176.841 176.094 -0.819 0.000 1.364 200 V CA 0.272 62.305 62.300 -0.446 0.000 1.118 200 V CB -0.338 31.250 31.823 -0.392 0.000 0.972 200 V HN 0.731 nan 8.190 nan 0.000 0.430 201 G N 1.558 109.766 108.800 -0.987 0.000 2.395 201 G HA2 -0.332 3.669 3.960 0.069 0.000 0.300 201 G HA3 -0.332 3.669 3.960 0.069 0.000 0.300 201 G C 0.415 174.835 174.900 -0.799 0.000 0.998 201 G CA 0.963 45.213 45.100 -1.417 0.000 1.046 201 G HN 1.078 nan 8.290 nan 0.000 0.513 202 Q N -3.060 116.480 119.800 -0.433 0.000 2.460 202 Q HA -0.308 4.074 4.340 0.069 0.000 0.248 202 Q C 1.532 177.378 176.000 -0.257 0.000 0.847 202 Q CA 1.146 56.816 55.803 -0.222 0.000 1.214 202 Q CB -1.697 27.004 28.738 -0.063 0.000 1.523 202 Q HN 0.864 nan 8.270 nan 0.000 0.602 203 I N -0.315 119.967 120.570 -0.479 0.000 2.454 203 I HA -0.162 4.050 4.170 0.069 0.000 0.254 203 I C 1.342 177.197 176.117 -0.437 0.000 1.156 203 I CA 1.500 62.495 61.300 -0.508 0.000 1.433 203 I CB -0.001 37.579 38.000 -0.701 0.000 1.082 203 I HN 0.259 nan 8.210 nan 0.000 0.432 204 F N 0.649 120.524 119.950 -0.125 0.000 2.780 204 F HA 0.304 4.873 4.527 0.069 0.000 0.299 204 F C 2.034 177.915 175.800 0.136 0.000 1.146 204 F CA 0.513 58.500 58.000 -0.021 0.000 1.428 204 F CB -1.035 37.906 39.000 -0.097 0.000 1.115 204 F HN 0.217 nan 8.300 nan 0.000 0.583 205 G N 0.838 109.782 108.800 0.241 0.000 2.889 205 G HA2 -0.375 3.627 3.960 0.069 0.000 0.308 205 G HA3 -0.375 3.627 3.960 0.069 0.000 0.308 205 G C 0.932 176.003 174.900 0.285 0.000 1.248 205 G CA 0.640 45.864 45.100 0.206 0.000 0.982 205 G HN 0.381 nan 8.290 nan 0.000 0.571 206 E N 0.528 120.830 120.200 0.170 0.000 2.759 206 E HA 0.196 4.587 4.350 0.069 0.000 0.220 206 E C -0.733 175.806 176.600 -0.101 0.000 0.974 206 E CA -0.111 56.252 56.400 -0.061 0.000 1.148 206 E CB 0.826 30.478 29.700 -0.080 0.000 1.059 206 E HN 0.306 nan 8.360 nan 0.000 0.493 207 D N 1.529 122.019 120.400 0.150 0.000 2.435 207 D HA 0.037 4.718 4.640 0.069 0.000 0.230 207 D C 1.128 177.542 176.300 0.190 0.000 1.215 207 D CA -0.034 54.043 54.000 0.127 0.000 0.947 207 D CB 1.021 41.919 40.800 0.162 0.000 1.048 207 D HN -0.120 nan 8.370 nan 0.000 0.512 208 V N 3.812 123.733 119.914 0.012 0.000 2.343 208 V HA -0.186 3.975 4.120 0.069 0.000 0.247 208 V C 2.251 178.354 176.094 0.015 0.000 1.051 208 V CA 1.292 63.623 62.300 0.052 0.000 1.036 208 V CB -0.219 31.551 31.823 -0.088 0.000 0.654 208 V HN 0.464 nan 8.190 nan 0.000 0.451 209 E N 0.500 120.683 120.200 -0.028 0.000 2.110 209 E HA -0.156 4.235 4.350 0.069 0.000 0.193 209 E C 2.368 178.899 176.600 -0.114 0.000 0.988 209 E CA 1.498 57.863 56.400 -0.058 0.000 0.804 209 E CB -0.609 29.067 29.700 -0.040 0.000 0.745 209 E HN 0.573 nan 8.360 nan 0.000 0.458 210 A N 1.512 124.259 122.820 -0.121 0.000 1.877 210 A HA -0.092 4.270 4.320 0.069 0.000 0.216 210 A C 2.429 179.602 177.584 -0.684 0.000 1.186 210 A CA 2.201 54.107 52.037 -0.219 0.000 0.620 210 A CB -0.632 18.359 19.000 -0.015 0.000 0.822 210 A HN 0.272 nan 8.150 nan 0.000 0.443 211 A N -0.171 122.112 122.820 -0.895 0.000 1.873 211 A HA 0.189 4.550 4.320 0.069 0.000 0.215 211 A C 2.497 179.743 177.584 -0.564 0.000 1.186 211 A CA 2.020 53.304 52.037 -1.256 0.000 0.616 211 A CB -1.066 17.422 19.000 -0.854 0.000 0.823 211 A HN 1.123 nan 8.150 nan 0.000 0.442 212 A N -0.196 122.455 122.820 -0.281 0.000 2.024 212 A HA 0.161 4.522 4.320 0.069 0.000 0.220 212 A C 2.335 179.826 177.584 -0.154 0.000 1.164 212 A CA 1.848 53.792 52.037 -0.156 0.000 0.643 212 A CB -0.817 18.136 19.000 -0.079 0.000 0.806 212 A HN 1.095 nan 8.150 nan 0.000 0.451 213 A N -0.877 121.829 122.820 -0.191 0.000 2.121 213 A HA -0.029 4.332 4.320 0.069 0.000 0.218 213 A C 2.036 179.545 177.584 -0.125 0.000 1.154 213 A CA 1.469 53.424 52.037 -0.136 0.000 0.679 213 A CB -0.256 18.670 19.000 -0.124 0.000 0.795 213 A HN 0.397 nan 8.150 nan 0.000 0.458 214 R N -0.683 119.714 120.500 -0.171 0.000 2.280 214 R HA 0.321 4.702 4.340 0.069 0.000 0.195 214 R C 1.647 177.900 176.300 -0.078 0.000 0.935 214 R CA 0.172 56.205 56.100 -0.112 0.000 1.033 214 R CB -0.456 29.781 30.300 -0.105 0.000 0.964 214 R HN 0.529 nan 8.270 nan 0.000 0.489 215 L N 0.604 121.777 121.223 -0.084 0.000 2.017 215 L HA -0.112 4.269 4.340 0.069 0.000 0.208 215 L C -0.713 176.138 176.870 -0.031 0.000 1.073 215 L CA 1.530 56.341 54.840 -0.048 0.000 0.745 215 L CB -1.278 40.756 42.059 -0.041 0.000 0.894 215 L HN 0.107 nan 8.230 nan 0.000 0.432 216 P HA -0.138 nan 4.420 nan 0.000 0.215 216 P C 1.624 178.910 177.300 -0.023 0.000 1.153 216 P CA 1.434 64.520 63.100 -0.024 0.000 0.853 216 P CB -0.072 31.612 31.700 -0.026 0.000 0.788 217 T N -0.297 114.240 114.554 -0.028 0.000 2.708 217 T HA -0.107 4.284 4.350 0.069 0.000 0.266 217 T C 1.747 176.435 174.700 -0.020 0.000 1.037 217 T CA 1.146 63.230 62.100 -0.026 0.000 1.146 217 T CB -0.966 67.882 68.868 -0.033 0.000 0.865 217 T HN 0.044 nan 8.240 nan 0.000 0.435 218 L N 0.815 122.028 121.223 -0.018 0.000 2.012 218 L HA -0.137 4.244 4.340 0.069 0.000 0.210 218 L C 2.522 179.385 176.870 -0.011 0.000 1.073 218 L CA 1.280 56.113 54.840 -0.012 0.000 0.748 218 L CB -0.565 41.489 42.059 -0.008 0.000 0.891 218 L HN 0.144 nan 8.230 nan 0.000 0.431 219 D N 0.009 120.405 120.400 -0.007 0.000 2.117 219 D HA -0.129 4.553 4.640 0.069 0.000 0.198 219 D C 2.256 178.553 176.300 -0.005 0.000 0.982 219 D CA 1.406 55.406 54.000 -0.001 0.000 0.828 219 D CB -0.101 40.701 40.800 0.004 0.000 0.967 219 D HN 0.293 nan 8.370 nan 0.000 0.464 220 A N 0.809 123.624 122.820 -0.009 0.000 1.940 220 A HA -0.079 4.283 4.320 0.069 0.000 0.219 220 A C 2.134 179.710 177.584 -0.012 0.000 1.176 220 A CA 2.035 54.066 52.037 -0.011 0.000 0.631 220 A CB -0.505 18.487 19.000 -0.014 0.000 0.814 220 A HN 0.232 nan 8.150 nan 0.000 0.446 221 A N -1.725 121.086 122.820 -0.015 0.000 2.251 221 A HA 0.429 4.790 4.320 0.069 0.000 0.209 221 A C 1.693 179.264 177.584 -0.022 0.000 1.187 221 A CA 1.065 53.091 52.037 -0.018 0.000 0.823 221 A CB -1.034 17.955 19.000 -0.018 0.000 0.846 221 A HN 1.897 nan 8.150 nan 0.000 0.486 222 G N -0.613 108.177 108.800 -0.017 0.000 2.225 222 G HA2 -0.207 3.794 3.960 0.069 0.000 0.267 222 G HA3 -0.207 3.794 3.960 0.069 0.000 0.267 222 G C 0.195 175.072 174.900 -0.038 0.000 1.024 222 G CA 0.269 45.359 45.100 -0.017 0.000 0.784 222 G HN 0.748 nan 8.290 nan 0.000 0.507 223 V N 0.402 120.287 119.914 -0.049 0.000 2.585 223 V HA 0.180 4.341 4.120 0.069 0.000 0.296 223 V C 1.773 177.811 176.094 -0.094 0.000 1.035 223 V CA 0.496 62.736 62.300 -0.100 0.000 1.084 223 V CB 1.386 33.158 31.823 -0.085 0.000 0.953 223 V HN 0.376 nan 8.190 nan 0.000 0.483 224 L N 6.333 127.438 121.223 -0.196 0.000 2.131 224 L HA 0.223 4.605 4.340 0.069 0.000 0.206 224 L C 0.364 177.201 176.870 -0.056 0.000 1.087 224 L CA 1.280 56.048 54.840 -0.121 0.000 0.767 224 L CB 0.059 41.986 42.059 -0.221 0.000 0.917 224 L HN 0.851 nan 8.230 nan 0.000 0.441 225 W N -1.394 119.722 121.300 -0.308 0.000 3.118 225 W HA 0.549 5.245 4.660 0.061 0.000 0.328 225 W C -2.039 174.378 176.519 -0.171 0.000 1.239 225 W CA -1.974 55.197 57.345 -0.291 0.000 1.176 225 W CB 0.379 29.445 29.460 -0.656 0.000 1.433 225 W HN -0.169 nan 8.180 nan 0.000 0.562 226 L N 2.943 124.329 121.223 0.272 0.000 2.316 226 L HA 0.493 4.875 4.340 0.069 0.000 0.280 226 L C -0.327 176.667 176.870 0.207 0.000 1.006 226 L CA -0.651 54.294 54.840 0.174 0.000 0.836 226 L CB 1.145 43.247 42.059 0.072 0.000 1.221 226 L HN 0.662 nan 8.230 nan 0.000 0.418 227 E N 4.119 124.462 120.200 0.237 0.000 2.249 227 E HA 0.224 4.616 4.350 0.069 0.000 0.280 227 E C -0.572 176.038 176.600 0.016 0.000 1.016 227 E CA -0.269 56.211 56.400 0.132 0.000 0.830 227 E CB 0.619 30.444 29.700 0.207 0.000 1.081 227 E HN 0.669 nan 8.360 nan 0.000 0.395 228 E N 2.828 123.041 120.200 0.021 0.000 2.210 228 E HA -0.171 4.220 4.350 0.069 0.000 0.201 228 E C -1.875 174.641 176.600 -0.140 0.000 1.339 228 E CA 0.140 56.545 56.400 0.009 0.000 0.699 228 E CB -0.540 29.143 29.700 -0.029 0.000 1.126 228 E HN 0.562 nan 8.360 nan 0.000 0.355 229 P HA -0.118 nan 4.420 nan 0.000 0.218 229 P C 0.310 177.207 177.300 -0.672 0.000 1.149 229 P CA 1.425 64.205 63.100 -0.534 0.000 0.817 229 P CB 0.153 31.284 31.700 -0.948 0.000 0.785 230 F N -0.492 119.388 119.950 -0.118 0.000 2.618 230 F HA 0.329 4.898 4.527 0.070 0.000 0.332 230 F C 0.765 176.597 175.800 0.054 0.000 1.061 230 F CA -1.613 56.342 58.000 -0.074 0.000 0.974 230 F CB -0.074 38.787 39.000 -0.231 0.000 1.310 230 F HN -0.363 nan 8.300 nan 0.000 0.491 231 D N 0.734 121.305 120.400 0.285 0.000 2.548 231 D HA 0.047 4.728 4.640 0.069 0.000 0.231 231 D C 1.037 177.501 176.300 0.272 0.000 1.142 231 D CA 0.636 54.759 54.000 0.205 0.000 0.866 231 D CB 0.807 41.696 40.800 0.148 0.000 1.190 231 D HN 0.682 nan 8.370 nan 0.000 0.469 232 A N 2.900 125.832 122.820 0.188 0.000 1.986 232 A HA -0.135 4.227 4.320 0.069 0.000 0.220 232 A C 2.041 179.696 177.584 0.118 0.000 1.171 232 A CA 1.987 54.113 52.037 0.148 0.000 0.640 232 A CB -0.546 18.512 19.000 0.097 0.000 0.811 232 A HN 0.646 nan 8.150 nan 0.000 0.451 233 G N -1.387 107.482 108.800 0.114 0.000 2.813 233 G HA2 0.322 4.324 3.960 0.069 0.000 0.209 233 G HA3 0.322 4.324 3.960 0.069 0.000 0.209 233 G C 0.768 175.716 174.900 0.080 0.000 1.150 233 G CA 0.601 45.747 45.100 0.076 0.000 0.785 233 G HN 0.836 nan 8.290 nan 0.000 0.535 234 A N 0.863 123.774 122.820 0.150 0.000 3.077 234 A HA 0.544 4.905 4.320 0.069 0.000 0.255 234 A C 1.590 179.311 177.584 0.228 0.000 1.728 234 A CA -0.364 51.745 52.037 0.120 0.000 1.383 234 A CB -0.412 18.628 19.000 0.067 0.000 1.097 234 A HN 0.294 nan 8.150 nan 0.000 0.634 235 L N 0.350 121.648 121.223 0.126 0.000 2.017 235 L HA -0.221 4.160 4.340 0.069 0.000 0.208 235 L C 3.002 179.942 176.870 0.116 0.000 1.073 235 L CA 1.561 56.475 54.840 0.123 0.000 0.745 235 L CB -0.609 41.496 42.059 0.077 0.000 0.894 235 L HN 0.591 nan 8.230 nan 0.000 0.432 236 A N 0.158 122.992 122.820 0.023 0.000 1.940 236 A HA -0.186 4.175 4.320 0.069 0.000 0.219 236 A C 2.547 180.088 177.584 -0.072 0.000 1.176 236 A CA 1.816 53.842 52.037 -0.018 0.000 0.631 236 A CB -0.692 18.274 19.000 -0.057 0.000 0.814 236 A HN 0.421 nan 8.150 nan 0.000 0.446 237 A N -0.700 122.004 122.820 -0.193 0.000 1.877 237 A HA -0.160 4.201 4.320 0.069 0.000 0.216 237 A C 1.921 179.283 177.584 -0.371 0.000 1.186 237 A CA 1.954 53.664 52.037 -0.545 0.000 0.620 237 A CB -0.931 17.389 19.000 -1.133 0.000 0.822 237 A HN 0.658 nan 8.150 nan 0.000 0.443 238 H N -0.195 118.846 119.070 -0.048 0.000 2.319 238 H HA -0.038 4.559 4.556 0.068 0.000 0.299 238 H C 2.470 177.886 175.328 0.146 0.000 1.092 238 H CA 2.015 58.215 56.048 0.252 0.000 1.302 238 H CB -0.275 29.616 29.762 0.216 0.000 1.373 238 H HN 0.517 nan 8.280 nan 0.000 0.497 239 A N 0.735 123.675 122.820 0.200 0.000 1.902 239 A HA -0.142 4.219 4.320 0.069 0.000 0.217 239 A C 2.545 180.176 177.584 0.078 0.000 1.181 239 A CA 1.724 53.834 52.037 0.122 0.000 0.623 239 A CB -1.127 17.929 19.000 0.092 0.000 0.818 239 A HN 0.491 nan 8.150 nan 0.000 0.443 240 A N -0.595 122.246 122.820 0.035 0.000 1.877 240 A HA -0.029 4.332 4.320 0.069 0.000 0.216 240 A C 2.139 179.750 177.584 0.044 0.000 1.186 240 A CA 1.719 53.762 52.037 0.010 0.000 0.620 240 A CB -0.644 18.326 19.000 -0.049 0.000 0.822 240 A HN 0.641 nan 8.150 nan 0.000 0.443 241 L N -0.165 121.117 121.223 0.098 0.000 2.046 241 L HA -0.081 4.301 4.340 0.069 0.000 0.208 241 L C 2.678 179.608 176.870 0.101 0.000 1.077 241 L CA 2.208 57.131 54.840 0.138 0.000 0.747 241 L CB -0.702 41.532 42.059 0.293 0.000 0.896 241 L HN 0.344 nan 8.230 nan 0.000 0.432 242 A N -0.836 122.056 122.820 0.120 0.000 2.019 242 A HA -0.047 4.314 4.320 0.069 0.000 0.219 242 A C 2.172 179.798 177.584 0.069 0.000 1.164 242 A CA 1.327 53.425 52.037 0.100 0.000 0.644 242 A CB -1.332 17.738 19.000 0.115 0.000 0.805 242 A HN 0.531 nan 8.150 nan 0.000 0.449 243 G N -1.440 107.395 108.800 0.057 0.000 2.920 243 G HA2 -0.011 3.990 3.960 0.069 0.000 0.208 243 G HA3 -0.011 3.990 3.960 0.069 0.000 0.208 243 G C 1.340 176.257 174.900 0.029 0.000 1.159 243 G CA -0.058 45.065 45.100 0.039 0.000 0.784 243 G HN 0.323 nan 8.290 nan 0.000 0.535 244 R N 0.305 120.823 120.500 0.030 0.000 2.235 244 R HA 0.055 4.436 4.340 0.069 0.000 0.213 244 R C 1.932 178.243 176.300 0.017 0.000 1.059 244 R CA 0.619 56.730 56.100 0.018 0.000 0.997 244 R CB -0.524 29.783 30.300 0.012 0.000 0.884 244 R HN 0.450 nan 8.270 nan 0.000 0.462 245 G N -0.239 108.576 108.800 0.025 0.000 2.141 245 G HA2 -0.276 3.725 3.960 0.069 0.000 0.231 245 G HA3 -0.276 3.725 3.960 0.069 0.000 0.231 245 G C 0.356 175.271 174.900 0.025 0.000 0.984 245 G CA 0.207 45.321 45.100 0.024 0.000 0.660 245 G HN 0.622 nan 8.290 nan 0.000 0.525 246 A N -0.266 122.571 122.820 0.027 0.000 2.448 246 A HA 0.652 5.013 4.320 0.069 0.000 0.239 246 A C 1.459 179.069 177.584 0.044 0.000 1.080 246 A CA 0.988 53.042 52.037 0.029 0.000 0.779 246 A CB 0.187 19.202 19.000 0.025 0.000 1.026 246 A HN 0.456 nan 8.150 nan 0.000 0.499 247 R N 0.300 120.826 120.500 0.044 0.000 2.093 247 R HA 0.004 4.385 4.340 0.069 0.000 0.224 247 R C 0.759 177.114 176.300 0.092 0.000 1.101 247 R CA 0.782 56.919 56.100 0.061 0.000 0.979 247 R CB -0.337 29.993 30.300 0.049 0.000 0.877 247 R HN 0.523 nan 8.270 nan 0.000 0.441 248 V N 2.585 122.547 119.914 0.081 0.000 2.599 248 V HA -0.011 4.151 4.120 0.069 0.000 0.300 248 V C 0.062 176.251 176.094 0.158 0.000 1.034 248 V CA 0.334 62.700 62.300 0.109 0.000 1.115 248 V CB 0.379 32.238 31.823 0.060 0.000 0.934 248 V HN 0.207 nan 8.190 nan 0.000 0.485 249 R N 5.898 126.558 120.500 0.266 0.000 2.598 249 R HA 0.553 4.935 4.340 0.069 0.000 0.279 249 R C -0.699 175.782 176.300 0.301 0.000 0.984 249 R CA -1.042 55.236 56.100 0.297 0.000 0.999 249 R CB 1.368 31.902 30.300 0.390 0.000 1.114 249 R HN 0.563 nan 8.270 nan 0.000 0.493 250 I N 1.704 122.409 120.570 0.225 0.000 2.529 250 I HA 0.245 4.456 4.170 0.069 0.000 0.284 250 I C 0.528 176.747 176.117 0.169 0.000 1.082 250 I CA -0.203 61.210 61.300 0.188 0.000 1.406 250 I CB 0.717 38.831 38.000 0.190 0.000 1.405 250 I HN 0.655 nan 8.210 nan 0.000 0.548 251 A N 4.186 127.051 122.820 0.075 0.000 2.374 251 A HA 0.976 5.338 4.320 0.069 0.000 0.317 251 A C 0.018 177.555 177.584 -0.079 0.000 1.094 251 A CA -0.133 51.831 52.037 -0.121 0.000 0.765 251 A CB 1.858 20.494 19.000 -0.606 0.000 1.268 251 A HN 0.943 nan 8.150 nan 0.000 0.438 252 G N -1.618 107.096 108.800 -0.144 0.000 2.506 252 G HA2 0.618 4.619 3.960 0.069 0.000 0.292 252 G HA3 0.618 4.619 3.960 0.069 0.000 0.292 252 G C 0.185 174.982 174.900 -0.171 0.000 1.425 252 G CA 0.496 45.524 45.100 -0.119 0.000 0.788 252 G HN 2.217 nan 8.290 nan 0.000 0.490 253 G N -0.878 107.835 108.800 -0.146 0.000 2.367 253 G HA2 -0.172 3.829 3.960 0.069 0.000 0.181 253 G HA3 -0.172 3.829 3.960 0.069 0.000 0.181 253 G C 0.998 175.829 174.900 -0.115 0.000 1.000 253 G CA 1.199 46.209 45.100 -0.150 0.000 0.693 253 G HN 1.336 nan 8.290 nan 0.000 0.480 254 E N 0.569 120.689 120.200 -0.133 0.000 2.265 254 E HA 0.220 4.611 4.350 0.069 0.000 0.196 254 E C 1.977 178.597 176.600 0.035 0.000 0.996 254 E CA 1.451 57.776 56.400 -0.125 0.000 0.832 254 E CB -0.099 29.307 29.700 -0.490 0.000 0.756 254 E HN 0.905 nan 8.360 nan 0.000 0.491 255 A N 0.857 123.699 122.820 0.036 0.000 2.387 255 A HA 0.554 4.915 4.320 0.069 0.000 0.234 255 A C 1.009 178.665 177.584 0.121 0.000 1.253 255 A CA 0.144 52.255 52.037 0.124 0.000 0.894 255 A CB 0.122 19.198 19.000 0.127 0.000 0.963 255 A HN 0.330 nan 8.150 nan 0.000 0.508 256 A N 0.727 123.563 122.820 0.026 0.000 2.548 256 A HA 0.365 4.727 4.320 0.069 0.000 0.247 256 A C 0.577 178.190 177.584 0.049 0.000 1.067 256 A CA 0.662 52.667 52.037 -0.054 0.000 0.757 256 A CB -0.395 18.537 19.000 -0.113 0.000 0.996 256 A HN 0.834 nan 8.150 nan 0.000 0.504 257 H N 0.163 119.291 119.070 0.098 0.000 2.592 257 H HA 0.398 4.995 4.556 0.067 0.000 0.279 257 H C -0.225 175.163 175.328 0.099 0.000 1.089 257 H CA -0.053 56.079 56.048 0.139 0.000 1.150 257 H CB -0.227 29.630 29.762 0.158 0.000 1.575 257 H HN 0.706 nan 8.280 nan 0.000 0.547 258 N N -1.661 117.020 118.700 -0.033 0.000 3.020 258 N HA 0.055 4.836 4.740 0.069 0.000 0.248 258 N C -0.167 175.303 175.510 -0.066 0.000 1.480 258 N CA -0.985 52.075 53.050 0.017 0.000 0.874 258 N CB 0.245 38.770 38.487 0.064 0.000 1.433 258 N HN -0.032 nan 8.380 nan 0.000 0.530 259 F N 0.509 120.323 119.950 -0.225 0.000 2.161 259 F HA -0.136 4.431 4.527 0.067 0.000 0.300 259 F C 1.877 177.478 175.800 -0.332 0.000 1.089 259 F CA 1.727 59.564 58.000 -0.271 0.000 1.282 259 F CB -0.196 38.621 39.000 -0.305 0.000 1.010 259 F HN 0.516 nan 8.300 nan 0.000 0.485 260 H N 0.134 119.083 119.070 -0.203 0.000 2.319 260 H HA -0.189 4.408 4.556 0.070 0.000 0.299 260 H C 2.339 177.070 175.328 -0.996 0.000 1.092 260 H CA 2.069 57.815 56.048 -0.503 0.000 1.302 260 H CB -0.923 28.701 29.762 -0.230 0.000 1.373 260 H HN 0.364 nan 8.280 nan 0.000 0.497 261 M N 0.247 119.511 119.600 -0.560 0.000 2.108 261 M HA -0.144 4.378 4.480 0.069 0.000 0.261 261 M C 2.764 178.830 176.300 -0.391 0.000 1.066 261 M CA 1.575 56.605 55.300 -0.451 0.000 1.107 261 M CB -0.272 32.161 32.600 -0.278 0.000 1.356 261 M HN 0.267 nan 8.290 nan 0.000 0.406 262 A N -0.194 122.370 122.820 -0.426 0.000 1.873 262 A HA -0.242 4.119 4.320 0.069 0.000 0.215 262 A C 2.016 179.321 177.584 -0.465 0.000 1.186 262 A CA 1.895 53.696 52.037 -0.393 0.000 0.616 262 A CB -0.859 17.920 19.000 -0.369 0.000 0.823 262 A HN 0.582 nan 8.150 nan 0.000 0.442 263 Q N -0.842 118.526 119.800 -0.720 0.000 2.124 263 Q HA -0.244 4.137 4.340 0.069 0.000 0.202 263 Q C 1.772 177.556 176.000 -0.361 0.000 0.977 263 Q CA 1.903 57.348 55.803 -0.597 0.000 0.850 263 Q CB -0.314 27.998 28.738 -0.710 0.000 0.901 263 Q HN 0.891 nan 8.270 nan 0.000 0.429 264 H N -0.265 118.638 119.070 -0.278 0.000 2.319 264 H HA -0.165 4.433 4.556 0.070 0.000 0.299 264 H C 2.132 177.370 175.328 -0.150 0.000 1.092 264 H CA 1.386 57.336 56.048 -0.163 0.000 1.302 264 H CB 0.014 29.802 29.762 0.042 0.000 1.373 264 H HN 0.239 nan 8.280 nan 0.000 0.497 265 L N 0.014 121.203 121.223 -0.056 0.000 2.056 265 L HA -0.196 4.185 4.340 0.069 0.000 0.207 265 L C 2.555 179.359 176.870 -0.110 0.000 1.078 265 L CA 1.022 55.796 54.840 -0.110 0.000 0.749 265 L CB -0.240 41.721 42.059 -0.165 0.000 0.901 265 L HN 0.351 nan 8.230 nan 0.000 0.433 266 M N -0.830 118.676 119.600 -0.157 0.000 2.086 266 M HA -0.200 4.321 4.480 0.069 0.000 0.261 266 M C 1.576 177.801 176.300 -0.125 0.000 1.067 266 M CA 1.651 56.869 55.300 -0.137 0.000 1.116 266 M CB -0.356 32.149 32.600 -0.159 0.000 1.348 266 M HN 0.190 nan 8.290 nan 0.000 0.407 267 D N -1.265 119.003 120.400 -0.220 0.000 2.262 267 D HA -0.027 4.655 4.640 0.069 0.000 0.212 267 D C 1.684 177.894 176.300 -0.151 0.000 0.964 267 D CA 1.190 55.037 54.000 -0.255 0.000 0.875 267 D CB 0.053 40.588 40.800 -0.442 0.000 0.996 267 D HN 0.306 nan 8.370 nan 0.000 0.497 268 Y N 0.238 120.546 120.300 0.013 0.000 2.479 268 Y HA 0.303 4.895 4.550 0.069 0.000 0.283 268 Y C 2.394 178.299 175.900 0.008 0.000 1.109 268 Y CA 0.360 58.462 58.100 0.003 0.000 1.239 268 Y CB -0.526 37.925 38.460 -0.016 0.000 1.108 268 Y HN -0.060 nan 8.280 nan 0.000 0.548 269 G N -0.275 108.600 108.800 0.124 0.000 2.777 269 G HA2 -0.016 3.985 3.960 0.069 0.000 0.211 269 G HA3 -0.016 3.985 3.960 0.069 0.000 0.211 269 G C 0.643 175.610 174.900 0.110 0.000 1.149 269 G CA -0.121 45.040 45.100 0.100 0.000 0.785 269 G HN 0.219 nan 8.290 nan 0.000 0.536 270 R N -0.239 120.298 120.500 0.061 0.000 3.516 270 R HA -0.199 4.182 4.340 0.069 0.000 0.271 270 R C 0.500 176.834 176.300 0.057 0.000 1.098 270 R CA 0.861 56.991 56.100 0.049 0.000 0.732 270 R CB -2.674 27.665 30.300 0.065 0.000 1.152 270 R HN 0.694 nan 8.270 nan 0.000 0.455 271 I N -3.235 117.358 120.570 0.038 0.000 2.779 271 I HA 0.324 4.536 4.170 0.069 0.000 0.285 271 I C 1.432 177.555 176.117 0.010 0.000 1.134 271 I CA 0.472 61.801 61.300 0.049 0.000 1.398 271 I CB 1.008 39.018 38.000 0.016 0.000 1.404 271 I HN 0.039 nan 8.210 nan 0.000 0.587 272 G N 4.169 112.994 108.800 0.042 0.000 2.833 272 G HA2 0.252 4.253 3.960 0.069 0.000 0.210 272 G HA3 0.252 4.253 3.960 0.069 0.000 0.210 272 G C 0.002 174.756 174.900 -0.244 0.000 1.139 272 G CA -0.122 44.945 45.100 -0.055 0.000 0.771 272 G HN 0.509 nan 8.290 nan 0.000 0.535 273 F N 0.346 120.213 119.950 -0.139 0.000 2.499 273 F HA 0.509 5.077 4.527 0.068 0.000 0.333 273 F C -0.564 175.026 175.800 -0.350 0.000 1.138 273 F CA -1.114 56.719 58.000 -0.279 0.000 0.945 273 F CB 2.259 40.950 39.000 -0.516 0.000 1.181 273 F HN -0.168 nan 8.300 nan 0.000 0.435 274 I N 3.849 124.298 120.570 -0.201 0.000 2.353 274 I HA 0.335 4.547 4.170 0.069 0.000 0.293 274 I C -0.802 175.044 176.117 -0.451 0.000 0.992 274 I CA -0.174 60.956 61.300 -0.282 0.000 1.268 274 I CB 1.051 38.909 38.000 -0.236 0.000 1.387 274 I HN 0.554 nan 8.210 nan 0.000 0.478 275 Q N 7.755 127.309 119.800 -0.411 0.000 2.327 275 Q HA 0.561 4.942 4.340 0.069 0.000 0.270 275 Q C -1.332 174.475 176.000 -0.321 0.000 1.022 275 Q CA -0.612 54.942 55.803 -0.416 0.000 0.773 275 Q CB 2.285 30.829 28.738 -0.324 0.000 1.251 275 Q HN 0.458 nan 8.270 nan 0.000 0.457 276 I N 1.768 122.108 120.570 -0.384 0.000 2.436 276 I HA 0.266 4.477 4.170 0.069 0.000 0.289 276 I C -0.597 175.521 176.117 0.001 0.000 1.010 276 I CA -0.649 60.533 61.300 -0.197 0.000 1.098 276 I CB 1.926 39.776 38.000 -0.249 0.000 1.266 276 I HN 0.589 nan 8.210 nan 0.000 0.434 277 D N 5.015 125.471 120.400 0.094 0.000 2.359 277 D HA 0.194 4.875 4.640 0.069 0.000 0.230 277 D C 0.913 177.267 176.300 0.090 0.000 1.118 277 D CA -0.306 53.766 54.000 0.119 0.000 0.844 277 D CB 1.418 42.339 40.800 0.202 0.000 1.059 277 D HN 0.522 nan 8.370 nan 0.000 0.493 278 C N 2.686 122.036 119.300 0.084 0.000 2.411 278 C HA -0.041 4.460 4.460 0.069 0.000 0.279 278 C C 2.424 177.451 174.990 0.061 0.000 1.288 278 C CA 1.013 60.084 59.018 0.089 0.000 1.764 278 C CB -0.915 26.879 27.740 0.089 0.000 1.974 278 C HN 0.800 nan 8.230 nan 0.000 0.498 279 G N -0.700 108.103 108.800 0.005 0.000 2.776 279 G HA2 -0.072 3.929 3.960 0.069 0.000 0.209 279 G HA3 -0.072 3.929 3.960 0.069 0.000 0.209 279 G C 1.783 176.644 174.900 -0.064 0.000 1.145 279 G CA 0.198 45.273 45.100 -0.042 0.000 0.791 279 G HN 0.630 nan 8.290 nan 0.000 0.530 280 R N -1.206 119.298 120.500 0.006 0.000 2.276 280 R HA 0.365 4.746 4.340 0.069 0.000 0.195 280 R C 1.828 178.275 176.300 0.245 0.000 0.908 280 R CA -0.276 55.856 56.100 0.054 0.000 1.083 280 R CB 0.032 30.387 30.300 0.092 0.000 1.182 280 R HN 0.316 nan 8.270 nan 0.000 0.608 281 I N 0.379 121.055 120.570 0.178 0.000 3.564 281 I HA 0.077 4.289 4.170 0.069 0.000 0.294 281 I C 0.384 176.604 176.117 0.173 0.000 1.289 281 I CA 0.813 62.218 61.300 0.175 0.000 1.325 281 I CB 0.456 38.532 38.000 0.126 0.000 1.039 281 I HN 0.481 nan 8.210 nan 0.000 0.474 282 G N 0.337 109.241 108.800 0.173 0.000 2.168 282 G HA2 -0.038 3.963 3.960 0.069 0.000 0.197 282 G HA3 -0.038 3.963 3.960 0.069 0.000 0.197 282 G C 0.612 175.610 174.900 0.164 0.000 0.997 282 G CA -0.417 44.781 45.100 0.162 0.000 0.658 282 G HN 1.058 nan 8.290 nan 0.000 0.513 283 G N -0.995 107.897 108.800 0.154 0.000 2.472 283 G HA2 -0.017 3.985 3.960 0.069 0.000 0.205 283 G HA3 -0.017 3.985 3.960 0.069 0.000 0.205 283 G C 0.865 175.851 174.900 0.143 0.000 1.270 283 G CA 0.017 45.218 45.100 0.167 0.000 0.974 283 G HN 1.041 nan 8.290 nan 0.000 0.542 284 L N 1.243 122.534 121.223 0.113 0.000 2.109 284 L HA 0.144 4.526 4.340 0.069 0.000 0.207 284 L C 3.180 180.002 176.870 -0.080 0.000 1.086 284 L CA 1.841 56.620 54.840 -0.101 0.000 0.760 284 L CB -1.099 40.631 42.059 -0.549 0.000 0.910 284 L HN 0.805 nan 8.230 nan 0.000 0.437 285 G N 1.260 110.134 108.800 0.123 0.000 2.453 285 G HA2 -0.178 3.824 3.960 0.069 0.000 0.215 285 G HA3 -0.178 3.824 3.960 0.069 0.000 0.215 285 G C -0.631 174.319 174.900 0.082 0.000 1.201 285 G CA 0.734 45.928 45.100 0.157 0.000 0.784 285 G HN 0.322 nan 8.290 nan 0.000 0.545 286 P HA 0.018 nan 4.420 nan 0.000 0.217 286 P C 2.141 179.535 177.300 0.157 0.000 1.150 286 P CA 1.793 64.962 63.100 0.114 0.000 0.832 286 P CB -0.119 31.661 31.700 0.134 0.000 0.787 287 A N 0.062 122.972 122.820 0.149 0.000 1.902 287 A HA -0.231 4.130 4.320 0.069 0.000 0.217 287 A C 2.285 179.964 177.584 0.157 0.000 1.181 287 A CA 2.192 54.357 52.037 0.213 0.000 0.623 287 A CB -1.123 18.007 19.000 0.218 0.000 0.818 287 A HN 0.068 nan 8.150 nan 0.000 0.443 288 K N 0.159 120.576 120.400 0.029 0.000 2.057 288 K HA -0.096 4.266 4.320 0.069 0.000 0.206 288 K C 2.122 178.720 176.600 -0.004 0.000 1.050 288 K CA 1.678 57.935 56.287 -0.050 0.000 0.935 288 K CB -0.386 32.019 32.500 -0.158 0.000 0.715 288 K HN 0.407 nan 8.250 nan 0.000 0.439 289 R N -0.070 120.440 120.500 0.015 0.000 2.096 289 R HA -0.138 4.243 4.340 0.069 0.000 0.240 289 R C 1.951 178.374 176.300 0.205 0.000 1.139 289 R CA 1.910 58.005 56.100 -0.008 0.000 0.952 289 R CB -0.383 29.802 30.300 -0.191 0.000 0.854 289 R HN 0.119 nan 8.270 nan 0.000 0.436 290 V N 0.762 120.888 119.914 0.353 0.000 2.295 290 V HA -0.244 3.917 4.120 0.069 0.000 0.246 290 V C 2.492 178.760 176.094 0.290 0.000 1.049 290 V CA 1.932 64.457 62.300 0.375 0.000 1.024 290 V CB -0.832 31.164 31.823 0.287 0.000 0.648 290 V HN 0.550 nan 8.190 nan 0.000 0.447 291 A N 0.114 123.072 122.820 0.231 0.000 1.883 291 A HA -0.281 4.080 4.320 0.069 0.000 0.217 291 A C 1.981 179.630 177.584 0.109 0.000 1.186 291 A CA 2.190 54.289 52.037 0.102 0.000 0.624 291 A CB -0.723 18.152 19.000 -0.208 0.000 0.822 291 A HN 0.552 nan 8.150 nan 0.000 0.444 292 D N 0.096 120.546 120.400 0.083 0.000 2.123 292 D HA -0.082 4.599 4.640 0.069 0.000 0.196 292 D C 2.217 178.569 176.300 0.086 0.000 0.992 292 D CA 1.661 55.700 54.000 0.065 0.000 0.833 292 D CB -0.528 40.283 40.800 0.017 0.000 0.954 292 D HN 0.443 nan 8.370 nan 0.000 0.455 293 A N 0.947 123.849 122.820 0.137 0.000 1.933 293 A HA -0.013 4.348 4.320 0.069 0.000 0.218 293 A C 2.309 179.948 177.584 0.091 0.000 1.175 293 A CA 2.153 54.279 52.037 0.149 0.000 0.628 293 A CB -0.704 18.473 19.000 0.294 0.000 0.814 293 A HN 0.235 nan 8.150 nan 0.000 0.444 294 A N -1.020 121.858 122.820 0.096 0.000 1.877 294 A HA -0.200 4.161 4.320 0.069 0.000 0.216 294 A C 2.139 179.746 177.584 0.037 0.000 1.186 294 A CA 1.666 53.736 52.037 0.054 0.000 0.620 294 A CB -0.542 18.516 19.000 0.097 0.000 0.822 294 A HN 0.498 nan 8.150 nan 0.000 0.443 295 Q N -0.496 119.339 119.800 0.058 0.000 2.045 295 Q HA -0.227 4.155 4.340 0.069 0.000 0.206 295 Q C 2.474 178.491 176.000 0.029 0.000 0.991 295 Q CA 1.824 57.654 55.803 0.044 0.000 0.851 295 Q CB -0.834 27.941 28.738 0.061 0.000 0.911 295 Q HN 0.664 nan 8.270 nan 0.000 0.418 296 A N 1.000 123.841 122.820 0.036 0.000 1.948 296 A HA -0.212 4.149 4.320 0.069 0.000 0.220 296 A C 1.950 179.544 177.584 0.016 0.000 1.177 296 A CA 1.726 53.780 52.037 0.028 0.000 0.636 296 A CB -0.354 18.668 19.000 0.036 0.000 0.815 296 A HN 0.292 nan 8.150 nan 0.000 0.449 297 R N -1.831 118.675 120.500 0.010 0.000 2.362 297 R HA 0.287 4.668 4.340 0.069 0.000 0.227 297 R C 1.102 177.391 176.300 -0.019 0.000 0.905 297 R CA 0.493 56.590 56.100 -0.005 0.000 1.067 297 R CB 0.124 30.416 30.300 -0.014 0.000 1.078 297 R HN 0.641 nan 8.270 nan 0.000 0.516 298 G N 1.753 110.541 108.800 -0.020 0.000 2.198 298 G HA2 -0.282 3.719 3.960 0.069 0.000 0.260 298 G HA3 -0.282 3.719 3.960 0.069 0.000 0.260 298 G C 0.060 174.913 174.900 -0.078 0.000 1.025 298 G CA 0.058 45.135 45.100 -0.038 0.000 0.769 298 G HN 0.256 nan 8.290 nan 0.000 0.507 299 I N 0.918 121.440 120.570 -0.081 0.000 2.385 299 I HA 0.303 4.515 4.170 0.069 0.000 0.294 299 I C 0.747 176.767 176.117 -0.162 0.000 0.988 299 I CA -0.576 60.639 61.300 -0.142 0.000 1.265 299 I CB 1.548 39.488 38.000 -0.100 0.000 1.388 299 I HN 0.017 nan 8.210 nan 0.000 0.480 300 T N 5.276 119.626 114.554 -0.340 0.000 2.817 300 T HA 0.165 4.556 4.350 0.069 0.000 0.293 300 T C -0.572 174.050 174.700 -0.131 0.000 0.964 300 T CA -0.039 61.895 62.100 -0.278 0.000 1.085 300 T CB 0.285 68.779 68.868 -0.623 0.000 0.921 300 T HN 0.285 nan 8.240 nan 0.000 0.502 301 Y N 3.601 123.817 120.300 -0.140 0.000 2.316 301 Y HA 0.506 5.095 4.550 0.065 0.000 0.331 301 Y C -0.582 175.080 175.900 -0.397 0.000 1.083 301 Y CA -0.446 57.510 58.100 -0.240 0.000 1.206 301 Y CB 0.623 38.947 38.460 -0.227 0.000 1.195 301 Y HN 0.370 nan 8.280 nan 0.000 0.497 302 V N 6.128 125.648 119.914 -0.658 0.000 2.789 302 V HA 0.278 4.439 4.120 0.069 0.000 0.311 302 V C -0.623 175.058 176.094 -0.688 0.000 1.073 302 V CA -1.401 60.584 62.300 -0.526 0.000 0.921 302 V CB 1.792 33.491 31.823 -0.207 0.000 1.009 302 V HN 0.901 nan 8.190 nan 0.000 0.426 303 N N 1.516 119.999 118.700 -0.362 0.000 2.444 303 N HA 0.165 4.946 4.740 0.069 0.000 0.255 303 N C -0.752 174.803 175.510 0.074 0.000 1.255 303 N CA -0.173 52.846 53.050 -0.052 0.000 0.933 303 N CB 0.858 39.486 38.487 0.236 0.000 1.143 303 N HN 0.887 nan 8.380 nan 0.000 0.453 304 H N -1.125 117.941 119.070 -0.007 0.000 2.547 304 H HA 0.545 5.153 4.556 0.088 0.000 0.342 304 H C -1.396 173.989 175.328 0.095 0.000 1.048 304 H CA -0.324 55.768 56.048 0.073 0.000 1.204 304 H CB 1.260 31.070 29.762 0.080 0.000 1.493 304 H HN 0.708 nan 8.280 nan 0.000 0.511 305 T N 5.014 119.414 114.554 -0.256 0.000 2.957 305 T HA 0.401 4.793 4.350 0.069 0.000 0.336 305 T C -1.424 173.147 174.700 -0.214 0.000 1.462 305 T CA -0.279 61.624 62.100 -0.328 0.000 1.073 305 T CB 0.147 68.890 68.868 -0.210 0.000 1.319 305 T HN 0.585 nan 8.240 nan 0.000 0.485 306 F N 0.758 120.524 119.950 -0.306 0.000 2.939 306 F HA 0.365 4.944 4.527 0.088 0.000 0.327 306 F C 0.478 176.168 175.800 -0.183 0.000 1.276 306 F CA -0.018 57.838 58.000 -0.240 0.000 0.973 306 F CB -0.594 38.276 39.000 -0.217 0.000 1.460 306 F HN 0.619 nan 8.300 nan 0.000 0.499 307 T N -1.683 112.632 114.554 -0.397 0.000 1.559 307 T HA 0.541 4.933 4.350 0.069 0.000 0.177 307 T C 0.551 175.145 174.700 -0.178 0.000 0.688 307 T CA 0.519 62.453 62.100 -0.276 0.000 1.094 307 T CB 0.054 68.701 68.868 -0.370 0.000 3.358 307 T HN 0.326 nan 8.240 nan 0.000 0.413 308 S N -0.044 115.564 115.700 -0.153 0.000 2.681 308 S HA 0.344 4.855 4.470 0.069 0.000 0.270 308 S C 0.839 175.446 174.600 0.012 0.000 1.209 308 S CA -0.610 57.566 58.200 -0.040 0.000 0.988 308 S CB -0.016 63.142 63.200 -0.069 0.000 1.006 308 S HN 0.607 nan 8.310 nan 0.000 0.558 309 H N -0.431 118.594 119.070 -0.075 0.000 2.502 309 H HA 0.020 4.492 4.556 -0.140 0.000 0.283 309 H C 1.688 176.982 175.328 -0.057 0.000 1.015 309 H CA 0.893 56.914 56.048 -0.045 0.000 1.298 309 H CB 0.046 29.824 29.762 0.027 0.000 1.411 309 H HN 0.446 nan 8.280 nan 0.000 0.556 310 L N 1.247 122.481 121.223 0.019 0.000 2.017 310 L HA -0.119 4.262 4.340 0.069 0.000 0.208 310 L C 2.563 179.424 176.870 -0.015 0.000 1.073 310 L CA 1.856 56.691 54.840 -0.008 0.000 0.745 310 L CB -0.724 41.312 42.059 -0.038 0.000 0.894 310 L HN 0.122 nan 8.230 nan 0.000 0.432 311 A N -0.800 121.983 122.820 -0.063 0.000 1.933 311 A HA -0.186 4.176 4.320 0.069 0.000 0.218 311 A C 2.240 179.767 177.584 -0.094 0.000 1.175 311 A CA 1.814 53.791 52.037 -0.099 0.000 0.628 311 A CB -1.012 17.869 19.000 -0.197 0.000 0.814 311 A HN 0.512 nan 8.150 nan 0.000 0.444 312 L N -0.112 121.036 121.223 -0.125 0.000 2.017 312 L HA -0.117 4.264 4.340 0.069 0.000 0.208 312 L C 2.571 179.423 176.870 -0.030 0.000 1.073 312 L CA 2.692 57.456 54.840 -0.126 0.000 0.745 312 L CB -0.829 41.056 42.059 -0.290 0.000 0.894 312 L HN 0.351 nan 8.230 nan 0.000 0.432 313 S N -0.570 115.126 115.700 -0.007 0.000 2.353 313 S HA -0.225 4.287 4.470 0.069 0.000 0.222 313 S C 2.206 176.849 174.600 0.072 0.000 1.035 313 S CA 1.506 59.734 58.200 0.047 0.000 1.025 313 S CB -0.675 62.562 63.200 0.063 0.000 0.902 313 S HN 0.689 nan 8.310 nan 0.000 0.440 314 A N 1.341 124.198 122.820 0.061 0.000 1.917 314 A HA -0.124 4.238 4.320 0.069 0.000 0.219 314 A C 2.503 180.144 177.584 0.096 0.000 1.182 314 A CA 2.611 54.691 52.037 0.073 0.000 0.633 314 A CB -1.458 17.579 19.000 0.063 0.000 0.819 314 A HN 0.940 nan 8.150 nan 0.000 0.448 315 S N -0.363 115.393 115.700 0.092 0.000 2.419 315 S HA -0.056 4.455 4.470 0.069 0.000 0.233 315 S C 1.724 176.513 174.600 0.314 0.000 1.016 315 S CA 1.501 59.797 58.200 0.161 0.000 0.974 315 S CB -0.550 62.708 63.200 0.098 0.000 0.786 315 S HN 0.473 nan 8.310 nan 0.000 0.492 316 L N 0.376 121.744 121.223 0.242 0.000 2.307 316 L HA 0.077 4.458 4.340 0.069 0.000 0.211 316 L C 2.895 179.850 176.870 0.141 0.000 1.099 316 L CA 0.288 55.262 54.840 0.223 0.000 0.816 316 L CB -0.463 41.613 42.059 0.028 0.000 0.952 316 L HN 0.245 nan 8.230 nan 0.000 0.455 317 Q N 0.503 120.395 119.800 0.154 0.000 2.077 317 Q HA -0.187 4.194 4.340 0.069 0.000 0.206 317 Q C -0.358 175.766 176.000 0.207 0.000 0.989 317 Q CA 1.725 57.627 55.803 0.164 0.000 0.853 317 Q CB -1.760 27.037 28.738 0.098 0.000 0.907 317 Q HN 0.431 nan 8.270 nan 0.000 0.418 318 P HA -0.100 nan 4.420 nan 0.000 0.226 318 P C 0.634 178.011 177.300 0.128 0.000 1.153 318 P CA 0.965 64.132 63.100 0.110 0.000 0.777 318 P CB -0.288 31.399 31.700 -0.021 0.000 0.794 319 F N -5.060 114.732 119.950 -0.263 0.000 2.775 319 F HA 0.691 5.255 4.527 0.060 0.000 0.313 319 F C 1.510 177.024 175.800 -0.476 0.000 1.121 319 F CA -0.672 57.098 58.000 -0.384 0.000 1.206 319 F CB -0.417 38.356 39.000 -0.378 0.000 1.052 319 F HN -0.263 nan 8.300 nan 0.000 0.524 320 A N 1.503 123.958 122.820 -0.608 0.000 1.917 320 A HA -0.080 4.281 4.320 0.069 0.000 0.219 320 A C 2.258 179.332 177.584 -0.850 0.000 1.182 320 A CA 2.037 53.633 52.037 -0.736 0.000 0.633 320 A CB -1.425 17.235 19.000 -0.565 0.000 0.819 320 A HN 0.606 nan 8.150 nan 0.000 0.448 321 G N -1.263 106.677 108.800 -1.433 0.000 2.985 321 G HA2 0.373 4.374 3.960 0.069 0.000 0.209 321 G HA3 0.373 4.374 3.960 0.069 0.000 0.209 321 G C 0.398 175.055 174.900 -0.405 0.000 1.165 321 G CA -0.267 44.318 45.100 -0.858 0.000 0.776 321 G HN 0.382 nan 8.290 nan 0.000 0.541 322 L N 1.312 122.277 121.223 -0.431 0.000 2.352 322 L HA 0.275 4.656 4.340 0.069 0.000 0.272 322 L C 1.416 178.173 176.870 -0.189 0.000 1.109 322 L CA -0.312 54.423 54.840 -0.176 0.000 0.952 322 L CB 1.082 43.130 42.059 -0.019 0.000 1.314 322 L HN 0.246 nan 8.230 nan 0.000 0.427 323 E N 2.712 122.706 120.200 -0.343 0.000 2.085 323 E HA -0.238 4.154 4.350 0.069 0.000 0.194 323 E C 1.982 178.458 176.600 -0.207 0.000 0.994 323 E CA 1.537 57.639 56.400 -0.498 0.000 0.801 323 E CB 0.290 29.464 29.700 -0.877 0.000 0.743 323 E HN 0.802 nan 8.360 nan 0.000 0.453 324 A N 0.703 123.450 122.820 -0.122 0.000 2.121 324 A HA -0.091 4.270 4.320 0.069 0.000 0.218 324 A C 0.445 178.064 177.584 0.058 0.000 1.154 324 A CA 0.825 52.845 52.037 -0.029 0.000 0.679 324 A CB -0.026 18.960 19.000 -0.023 0.000 0.795 324 A HN 0.146 nan 8.150 nan 0.000 0.458 325 D N 0.090 120.554 120.400 0.106 0.000 2.517 325 D HA 0.223 4.905 4.640 0.069 0.000 0.220 325 D C 1.226 177.720 176.300 0.324 0.000 1.158 325 D CA -0.007 54.156 54.000 0.273 0.000 0.992 325 D CB 0.309 41.362 40.800 0.421 0.000 1.058 325 D HN 0.622 nan 8.370 nan 0.000 0.516 326 R N 0.642 121.298 120.500 0.261 0.000 2.334 326 R HA 0.266 4.647 4.340 0.069 0.000 0.216 326 R C 0.289 176.737 176.300 0.246 0.000 0.905 326 R CA 0.022 56.230 56.100 0.180 0.000 1.064 326 R CB 0.322 30.689 30.300 0.112 0.000 1.046 326 R HN 0.169 nan 8.270 nan 0.000 0.508 327 I N 1.723 122.533 120.570 0.400 0.000 2.441 327 I HA 0.326 4.537 4.170 0.069 0.000 0.295 327 I C -0.208 176.264 176.117 0.591 0.000 0.994 327 I CA -1.213 60.356 61.300 0.450 0.000 1.144 327 I CB 1.965 40.256 38.000 0.485 0.000 1.314 327 I HN 0.251 nan 8.210 nan 0.000 0.445 328 C N 2.546 122.154 119.300 0.514 0.000 2.712 328 C HA 0.600 5.101 4.460 0.069 0.000 0.308 328 C C -0.135 175.018 174.990 0.272 0.000 1.201 328 C CA -0.899 58.426 59.018 0.512 0.000 1.554 328 C CB 1.286 29.285 27.740 0.431 0.000 2.117 328 C HN 0.896 nan 8.230 nan 0.000 0.480 329 E N 0.645 120.874 120.200 0.047 0.000 2.373 329 E HA 0.376 4.767 4.350 0.069 0.000 0.267 329 E C -1.622 174.886 176.600 -0.153 0.000 1.032 329 E CA -0.109 55.959 56.400 -0.553 0.000 0.889 329 E CB 0.675 30.168 29.700 -0.344 0.000 0.984 329 E HN 0.737 nan 8.360 nan 0.000 0.425 330 Y N 4.888 124.989 120.300 -0.331 0.000 2.442 330 Y HA 0.357 5.021 4.550 0.191 0.000 0.344 330 Y C -2.369 173.474 175.900 -0.095 0.000 0.976 330 Y CA -2.667 55.361 58.100 -0.120 0.000 1.040 330 Y CB 1.897 40.385 38.460 0.048 0.000 1.228 330 Y HN 0.400 nan 8.280 nan 0.000 0.451 331 P HA 0.162 nan 4.420 nan 0.000 0.263 331 P C -0.193 176.908 177.300 -0.332 0.000 1.601 331 P CA 0.419 63.275 63.100 -0.406 0.000 1.161 331 P CB 0.678 32.152 31.700 -0.378 0.000 1.730 332 A N 3.477 126.278 122.820 -0.031 0.000 1.968 332 A HA 0.234 4.595 4.320 0.069 0.000 0.217 332 A C 1.444 179.115 177.584 0.145 0.000 1.169 332 A CA 1.228 53.412 52.037 0.245 0.000 0.638 332 A CB -0.192 18.853 19.000 0.075 0.000 0.812 332 A HN 0.485 nan 8.150 nan 0.000 0.446 333 A N 0.412 123.252 122.820 0.032 0.000 3.370 333 A HA 0.566 4.927 4.320 0.069 0.000 0.295 333 A C -2.502 175.081 177.584 -0.002 0.000 1.030 333 A CA -0.946 51.106 52.037 0.025 0.000 0.883 333 A CB 0.211 19.222 19.000 0.018 0.000 1.191 333 A HN 0.320 nan 8.150 nan 0.000 0.507 334 P HA 0.410 nan 4.420 nan 0.000 0.281 334 P C -0.594 176.694 177.300 -0.019 0.000 1.281 334 P CA -0.357 62.733 63.100 -0.018 0.000 0.811 334 P CB 0.647 32.325 31.700 -0.038 0.000 1.154 335 Q N 0.052 119.836 119.800 -0.026 0.000 2.474 335 Q HA -0.018 4.363 4.340 0.069 0.000 0.256 335 Q C 1.075 177.044 176.000 -0.052 0.000 1.048 335 Q CA 0.107 55.891 55.803 -0.031 0.000 0.922 335 Q CB 0.429 29.144 28.738 -0.038 0.000 1.288 335 Q HN 0.435 nan 8.270 nan 0.000 0.484 336 Q N 1.045 120.831 119.800 -0.024 0.000 2.197 336 Q HA -0.185 4.196 4.340 0.069 0.000 0.207 336 Q C 1.662 177.602 176.000 -0.099 0.000 0.984 336 Q CA 1.335 57.138 55.803 -0.001 0.000 0.869 336 Q CB -0.311 28.484 28.738 0.095 0.000 0.906 336 Q HN 0.617 nan 8.270 nan 0.000 0.426 337 L N -0.017 121.010 121.223 -0.327 0.000 2.013 337 L HA -0.181 4.200 4.340 0.069 0.000 0.212 337 L C 2.017 178.666 176.870 -0.369 0.000 1.073 337 L CA 2.573 56.950 54.840 -0.772 0.000 0.753 337 L CB -1.232 40.355 42.059 -0.786 0.000 0.890 337 L HN 0.216 nan 8.230 nan 0.000 0.432 338 A N -0.583 122.111 122.820 -0.210 0.000 1.902 338 A HA -0.132 4.230 4.320 0.069 0.000 0.217 338 A C 2.241 179.791 177.584 -0.057 0.000 1.181 338 A CA 1.890 53.852 52.037 -0.126 0.000 0.623 338 A CB -0.901 18.043 19.000 -0.094 0.000 0.818 338 A HN 0.553 nan 8.150 nan 0.000 0.443 339 L N -0.558 120.643 121.223 -0.037 0.000 2.046 339 L HA -0.183 4.199 4.340 0.069 0.000 0.208 339 L C 1.803 178.735 176.870 0.104 0.000 1.077 339 L CA 1.484 56.340 54.840 0.027 0.000 0.747 339 L CB -0.717 41.314 42.059 -0.045 0.000 0.896 339 L HN 0.235 nan 8.230 nan 0.000 0.432 340 D N 0.009 120.423 120.400 0.022 0.000 2.312 340 D HA -0.051 4.631 4.640 0.069 0.000 0.211 340 D C 2.256 178.538 176.300 -0.030 0.000 0.964 340 D CA 0.757 54.785 54.000 0.047 0.000 0.877 340 D CB 0.025 40.927 40.800 0.170 0.000 0.924 340 D HN 0.289 nan 8.370 nan 0.000 0.515 341 I N 0.556 121.068 120.570 -0.095 0.000 2.361 341 I HA -0.162 4.049 4.170 0.069 0.000 0.251 341 I C 0.882 176.857 176.117 -0.238 0.000 1.133 341 I CA 0.912 62.109 61.300 -0.171 0.000 1.413 341 I CB -0.036 37.860 38.000 -0.173 0.000 1.073 341 I HN 0.058 nan 8.210 nan 0.000 0.424 342 T N -2.893 111.519 114.554 -0.236 0.000 2.855 342 T HA 0.476 4.867 4.350 0.069 0.000 0.281 342 T C 0.926 175.407 174.700 -0.366 0.000 1.007 342 T CA -0.342 61.558 62.100 -0.334 0.000 1.009 342 T CB 1.864 70.508 68.868 -0.374 0.000 0.983 342 T HN 0.177 nan 8.240 nan 0.000 0.455 343 G N 1.996 110.626 108.800 -0.284 0.000 2.394 343 G HA2 0.062 4.064 3.960 0.069 0.000 0.215 343 G HA3 0.062 4.064 3.960 0.069 0.000 0.215 343 G C 0.288 175.053 174.900 -0.225 0.000 1.165 343 G CA 0.554 45.540 45.100 -0.191 0.000 0.784 343 G HN 0.935 nan 8.290 nan 0.000 0.535 344 D N -0.914 119.303 120.400 -0.305 0.000 2.442 344 D HA 0.554 5.235 4.640 0.069 0.000 0.254 344 D C -0.785 175.167 176.300 -0.580 0.000 1.069 344 D CA -0.811 53.041 54.000 -0.246 0.000 1.017 344 D CB 0.923 41.662 40.800 -0.103 0.000 1.172 344 D HN 0.288 nan 8.370 nan 0.000 0.561 345 H N -1.848 117.185 119.070 -0.060 0.000 2.985 345 H HA 0.493 5.053 4.556 0.007 0.000 0.360 345 H C -0.547 174.861 175.328 0.133 0.000 1.221 345 H CA -0.832 55.176 56.048 -0.066 0.000 1.121 345 H CB 1.524 31.065 29.762 -0.369 0.000 1.854 345 H HN 0.192 nan 8.280 nan 0.000 0.551 346 I N 2.152 123.045 120.570 0.539 0.000 2.452 346 I HA 0.192 4.403 4.170 0.069 0.000 0.287 346 I C -0.020 176.280 176.117 0.304 0.000 1.079 346 I CA 0.239 61.747 61.300 0.347 0.000 1.387 346 I CB 0.233 38.397 38.000 0.274 0.000 1.404 346 I HN 0.285 nan 8.210 nan 0.000 0.522 347 R N 7.372 127.962 120.500 0.151 0.000 2.711 347 R HA 0.540 4.921 4.340 0.069 0.000 0.284 347 R C -2.399 173.906 176.300 0.008 0.000 0.968 347 R CA -1.517 54.629 56.100 0.077 0.000 0.924 347 R CB 1.100 31.430 30.300 0.050 0.000 1.162 347 R HN 0.334 nan 8.270 nan 0.000 0.465 348 P HA 0.079 nan 4.420 nan 0.000 0.272 348 P C -0.948 176.318 177.300 -0.057 0.000 1.230 348 P CA -0.357 62.692 63.100 -0.084 0.000 0.788 348 P CB 0.610 32.222 31.700 -0.146 0.000 0.949 349 D N 0.140 120.507 120.400 -0.055 0.000 2.469 349 D HA 0.231 4.912 4.640 0.069 0.000 0.278 349 D C 1.239 177.511 176.300 -0.047 0.000 1.231 349 D CA -0.535 53.439 54.000 -0.043 0.000 1.075 349 D CB -0.473 40.304 40.800 -0.038 0.000 1.121 349 D HN 0.268 nan 8.370 nan 0.000 0.571 350 A N -0.936 121.862 122.820 -0.037 0.000 2.070 350 A HA -0.116 4.245 4.320 0.069 0.000 0.220 350 A C 1.546 179.107 177.584 -0.038 0.000 1.159 350 A CA 1.220 53.236 52.037 -0.035 0.000 0.656 350 A CB -0.678 18.306 19.000 -0.026 0.000 0.800 350 A HN 0.501 nan 8.150 nan 0.000 0.453 351 E N -1.198 118.978 120.200 -0.039 0.000 2.437 351 E HA 0.342 4.733 4.350 0.069 0.000 0.189 351 E C 1.073 177.644 176.600 -0.049 0.000 1.054 351 E CA 0.586 56.964 56.400 -0.037 0.000 0.874 351 E CB -0.140 29.544 29.700 -0.027 0.000 1.011 351 E HN 0.643 nan 8.360 nan 0.000 0.474 352 G N 0.622 109.381 108.800 -0.069 0.000 2.153 352 G HA2 -0.297 3.704 3.960 0.069 0.000 0.252 352 G HA3 -0.297 3.704 3.960 0.069 0.000 0.252 352 G C -0.020 174.820 174.900 -0.100 0.000 0.994 352 G CA 0.236 45.275 45.100 -0.102 0.000 0.698 352 G HN 0.248 nan 8.290 nan 0.000 0.521 353 L N 0.631 121.811 121.223 -0.073 0.000 2.322 353 L HA 0.789 5.171 4.340 0.069 0.000 0.279 353 L C 1.042 177.871 176.870 -0.068 0.000 1.036 353 L CA -1.323 53.481 54.840 -0.061 0.000 0.807 353 L CB 1.406 43.439 42.059 -0.043 0.000 1.226 353 L HN 0.329 nan 8.230 nan 0.000 0.433 354 I N 0.497 121.030 120.570 -0.063 0.000 2.863 354 I HA 0.799 5.010 4.170 0.069 0.000 0.311 354 I C -0.629 175.446 176.117 -0.070 0.000 1.026 354 I CA -0.855 60.415 61.300 -0.049 0.000 1.077 354 I CB 2.106 40.093 38.000 -0.020 0.000 1.262 354 I HN 0.737 nan 8.210 nan 0.000 0.461 355 R N 2.971 123.428 120.500 -0.071 0.000 2.710 355 R HA 0.734 5.115 4.340 0.069 0.000 0.270 355 R C -1.248 174.998 176.300 -0.091 0.000 1.021 355 R CA -0.870 55.146 56.100 -0.139 0.000 0.889 355 R CB 1.492 31.675 30.300 -0.196 0.000 1.243 355 R HN 0.857 nan 8.270 nan 0.000 0.464 356 A N 2.655 125.390 122.820 -0.141 0.000 2.561 356 A HA 0.228 4.589 4.320 0.069 0.000 0.251 356 A C -2.028 175.616 177.584 0.100 0.000 1.062 356 A CA -0.707 51.327 52.037 -0.006 0.000 0.761 356 A CB -0.624 18.368 19.000 -0.014 0.000 0.986 356 A HN 0.481 nan 8.150 nan 0.000 0.510 357 P HA 0.021 nan 4.420 nan 0.000 0.262 357 P C -0.324 177.192 177.300 0.359 0.000 1.182 357 P CA 0.452 63.664 63.100 0.187 0.000 0.761 357 P CB 0.329 32.111 31.700 0.138 0.000 0.795 358 E N 2.249 122.621 120.200 0.286 0.000 1.972 358 E HA 0.405 4.797 4.350 0.069 0.000 0.292 358 E C -0.076 176.633 176.600 0.182 0.000 1.193 358 E CA -0.211 56.404 56.400 0.358 0.000 1.228 358 E CB -0.114 29.731 29.700 0.242 0.000 1.167 358 E HN 0.396 nan 8.360 nan 0.000 0.479 359 A N 2.456 125.352 122.820 0.127 0.000 2.601 359 A HA 0.523 4.885 4.320 0.069 0.000 0.291 359 A C -2.880 174.696 177.584 -0.013 0.000 1.075 359 A CA -1.582 50.483 52.037 0.046 0.000 0.671 359 A CB 1.193 20.227 19.000 0.057 0.000 1.277 359 A HN 0.071 nan 8.150 nan 0.000 0.417 360 P HA 0.379 nan 4.420 nan 0.000 0.265 360 P C 1.080 178.374 177.300 -0.010 0.000 1.193 360 P CA 2.152 65.227 63.100 -0.042 0.000 0.765 360 P CB 0.670 32.361 31.700 -0.016 0.000 0.823 361 G N 2.505 111.293 108.800 -0.020 0.000 2.583 361 G HA2 -0.324 3.678 3.960 0.069 0.000 0.292 361 G HA3 -0.324 3.678 3.960 0.069 0.000 0.292 361 G C 0.732 175.665 174.900 0.056 0.000 1.203 361 G CA 0.228 45.353 45.100 0.041 0.000 0.987 361 G HN 0.495 nan 8.290 nan 0.000 0.554 362 L N 2.155 123.433 121.223 0.092 0.000 2.554 362 L HA 0.358 4.739 4.340 0.069 0.000 0.226 362 L C 2.335 179.255 176.870 0.083 0.000 1.137 362 L CA 0.986 55.885 54.840 0.098 0.000 0.863 362 L CB -0.426 41.699 42.059 0.110 0.000 0.985 362 L HN 1.964 nan 8.230 nan 0.000 0.451 363 G N 0.847 109.687 108.800 0.067 0.000 2.143 363 G HA2 -0.271 3.731 3.960 0.069 0.000 0.248 363 G HA3 -0.271 3.731 3.960 0.069 0.000 0.248 363 G C -0.092 174.831 174.900 0.037 0.000 0.991 363 G CA 0.114 45.248 45.100 0.057 0.000 0.689 363 G HN 0.266 nan 8.290 nan 0.000 0.522 364 L N -0.645 120.591 121.223 0.022 0.000 2.409 364 L HA 0.540 4.921 4.340 0.069 0.000 0.262 364 L C 0.050 176.886 176.870 -0.056 0.000 0.992 364 L CA -1.003 53.820 54.840 -0.028 0.000 0.817 364 L CB 2.129 44.162 42.059 -0.045 0.000 1.350 364 L HN 0.147 nan 8.230 nan 0.000 0.411 365 Q N 2.360 122.097 119.800 -0.104 0.000 2.296 365 Q HA 0.333 4.715 4.340 0.069 0.000 0.257 365 Q C -1.279 174.568 176.000 -0.255 0.000 0.942 365 Q CA -0.486 55.237 55.803 -0.133 0.000 0.939 365 Q CB 1.801 30.480 28.738 -0.099 0.000 1.198 365 Q HN 0.470 nan 8.270 nan 0.000 0.429 366 V N 3.306 122.972 119.914 -0.414 0.000 2.555 366 V HA 0.214 4.375 4.120 0.069 0.000 0.286 366 V C 0.245 176.037 176.094 -0.503 0.000 1.044 366 V CA -0.149 61.753 62.300 -0.664 0.000 1.026 366 V CB 0.988 31.915 31.823 -1.494 0.000 0.981 366 V HN 0.837 nan 8.190 nan 0.000 0.480 367 A N 4.846 127.434 122.820 -0.387 0.000 2.415 367 A HA 0.608 4.970 4.320 0.069 0.000 0.309 367 A C 1.499 178.945 177.584 -0.231 0.000 1.356 367 A CA 0.199 52.090 52.037 -0.243 0.000 0.998 367 A CB 0.375 19.278 19.000 -0.161 0.000 1.145 367 A HN 1.313 nan 8.150 nan 0.000 0.545 368 A N 2.741 125.450 122.820 -0.184 0.000 1.985 368 A HA -0.260 4.102 4.320 0.069 0.000 0.223 368 A C 2.521 180.053 177.584 -0.087 0.000 1.189 368 A CA 2.813 54.776 52.037 -0.124 0.000 0.658 368 A CB -1.053 17.915 19.000 -0.053 0.000 0.820 368 A HN 1.732 nan 8.150 nan 0.000 0.464 369 S N -0.168 115.490 115.700 -0.069 0.000 2.419 369 S HA 0.038 4.549 4.470 0.069 0.000 0.235 369 S C 1.989 176.572 174.600 -0.028 0.000 1.019 369 S CA 1.478 59.650 58.200 -0.048 0.000 0.982 369 S CB -0.669 62.507 63.200 -0.041 0.000 0.789 369 S HN 1.045 nan 8.310 nan 0.000 0.490 370 A N 2.193 125.011 122.820 -0.005 0.000 1.855 370 A HA 0.148 4.509 4.320 0.069 0.000 0.215 370 A C 2.167 179.828 177.584 0.129 0.000 1.191 370 A CA 1.359 53.481 52.037 0.141 0.000 0.613 370 A CB -0.993 18.051 19.000 0.073 0.000 0.829 370 A HN 0.437 nan 8.150 nan 0.000 0.442 371 L N -0.031 121.176 121.223 -0.027 0.000 2.058 371 L HA -0.293 4.089 4.340 0.069 0.000 0.226 371 L C 2.663 179.567 176.870 0.056 0.000 1.089 371 L CA 2.381 57.201 54.840 -0.034 0.000 0.799 371 L CB -1.018 40.930 42.059 -0.184 0.000 0.900 371 L HN 0.411 nan 8.230 nan 0.000 0.442 372 R N -1.695 118.813 120.500 0.013 0.000 2.057 372 R HA -0.073 4.308 4.340 0.069 0.000 0.229 372 R C 2.381 178.656 176.300 -0.043 0.000 1.136 372 R CA 1.060 57.163 56.100 0.004 0.000 0.952 372 R CB -0.362 29.929 30.300 -0.015 0.000 0.848 372 R HN 0.257 nan 8.270 nan 0.000 0.430 373 R N -0.123 120.291 120.500 -0.143 0.000 2.096 373 R HA -0.146 4.235 4.340 0.069 0.000 0.235 373 R C 0.961 177.043 176.300 -0.363 0.000 1.127 373 R CA 1.549 57.444 56.100 -0.341 0.000 0.968 373 R CB 0.073 29.994 30.300 -0.631 0.000 0.861 373 R HN 0.271 nan 8.270 nan 0.000 0.440 374 Y N -0.701 119.603 120.300 0.007 0.000 2.467 374 Y HA 0.158 4.768 4.550 0.099 0.000 0.250 374 Y C 0.033 175.952 175.900 0.031 0.000 1.155 374 Y CA -0.728 57.381 58.100 0.015 0.000 1.249 374 Y CB 0.304 38.775 38.460 0.018 0.000 1.146 374 Y HN -0.012 nan 8.280 nan 0.000 0.524 375 L N 1.325 122.647 121.223 0.165 0.000 2.499 375 L HA 0.131 4.512 4.340 0.069 0.000 0.273 375 L C -0.189 176.726 176.870 0.075 0.000 1.195 375 L CA -0.044 54.896 54.840 0.167 0.000 0.882 375 L CB 0.324 42.490 42.059 0.178 0.000 1.133 375 L HN -0.133 nan 8.230 nan 0.000 0.483 376 V N 5.587 125.518 119.914 0.027 0.000 2.383 376 V HA 0.251 4.412 4.120 0.069 0.000 0.275 376 V C 0.144 176.227 176.094 -0.019 0.000 1.036 376 V CA -0.922 61.297 62.300 -0.135 0.000 0.889 376 V CB 1.053 32.504 31.823 -0.620 0.000 0.985 376 V HN 0.639 nan 8.190 nan 0.000 0.459 377 E N 3.382 123.576 120.200 -0.010 0.000 2.265 377 E HA 0.247 4.638 4.350 0.069 0.000 0.272 377 E C -0.143 176.491 176.600 0.057 0.000 1.067 377 E CA 0.172 56.590 56.400 0.030 0.000 0.900 377 E CB 0.865 30.574 29.700 0.014 0.000 1.017 377 E HN 0.665 nan 8.360 nan 0.000 0.431 378 T N 3.229 117.863 114.554 0.133 0.000 2.879 378 T HA 0.397 4.788 4.350 0.069 0.000 0.290 378 T C -0.308 174.534 174.700 0.236 0.000 0.993 378 T CA -0.938 61.305 62.100 0.237 0.000 0.975 378 T CB 1.385 70.517 68.868 0.441 0.000 0.981 378 T HN 0.458 nan 8.240 nan 0.000 0.439 379 E N 2.953 123.270 120.200 0.194 0.000 2.331 379 E HA 0.709 5.100 4.350 0.069 0.000 0.275 379 E C -1.530 175.174 176.600 0.174 0.000 0.895 379 E CA -1.029 55.475 56.400 0.172 0.000 0.753 379 E CB 1.793 31.530 29.700 0.062 0.000 1.216 379 E HN 0.484 nan 8.360 nan 0.000 0.434 380 I N 2.071 122.755 120.570 0.191 0.000 2.466 380 I HA 0.483 4.694 4.170 0.069 0.000 0.289 380 I C -0.325 175.848 176.117 0.094 0.000 1.026 380 I CA -0.885 60.496 61.300 0.136 0.000 1.078 380 I CB 1.893 39.980 38.000 0.145 0.000 1.249 380 I HN 0.399 nan 8.210 nan 0.000 0.429 381 R N 6.285 126.822 120.500 0.062 0.000 2.599 381 R HA 0.712 5.093 4.340 0.069 0.000 0.295 381 R C -1.214 175.107 176.300 0.034 0.000 0.963 381 R CA -0.962 55.164 56.100 0.042 0.000 0.883 381 R CB 2.742 33.061 30.300 0.031 0.000 1.171 381 R HN 0.417 nan 8.270 nan 0.000 0.450 382 I N 1.321 121.907 120.570 0.026 0.000 2.466 382 I HA 0.235 4.447 4.170 0.069 0.000 0.289 382 I C 0.919 177.044 176.117 0.013 0.000 1.026 382 I CA -0.237 61.074 61.300 0.018 0.000 1.078 382 I CB 1.479 39.488 38.000 0.015 0.000 1.249 382 I HN 0.963 nan 8.210 nan 0.000 0.429 383 G N 4.647 113.454 108.800 0.011 0.000 2.323 383 G HA2 -0.127 3.875 3.960 0.069 0.000 0.292 383 G HA3 -0.127 3.875 3.960 0.069 0.000 0.292 383 G C 1.075 175.980 174.900 0.008 0.000 1.040 383 G CA 0.913 46.018 45.100 0.009 0.000 0.942 383 G HN 1.629 nan 8.290 nan 0.000 0.506 384 G N -2.202 106.604 108.800 0.011 0.000 2.267 384 G HA2 -0.253 3.748 3.960 0.069 0.000 0.257 384 G HA3 -0.253 3.748 3.960 0.069 0.000 0.257 384 G C 0.347 175.252 174.900 0.010 0.000 0.998 384 G CA 1.143 46.249 45.100 0.010 0.000 0.620 384 G HN 1.220 nan 8.290 nan 0.000 0.529 385 Q N 0.160 119.966 119.800 0.010 0.000 2.271 385 Q HA 0.610 4.991 4.340 0.069 0.000 0.258 385 Q C 0.635 176.644 176.000 0.015 0.000 0.936 385 Q CA -0.689 55.119 55.803 0.009 0.000 0.909 385 Q CB 1.634 30.375 28.738 0.006 0.000 1.253 385 Q HN 0.448 nan 8.270 nan 0.000 0.440 386 L N 3.887 125.116 121.223 0.011 0.000 2.559 386 L HA -0.007 4.374 4.340 0.069 0.000 0.274 386 L C 1.420 178.305 176.870 0.026 0.000 1.205 386 L CA 0.331 55.180 54.840 0.016 0.000 0.907 386 L CB 0.138 42.192 42.059 -0.007 0.000 1.153 386 L HN 0.697 nan 8.230 nan 0.000 0.490 387 I N 1.199 121.803 120.570 0.057 0.000 4.181 387 I HA 0.217 4.428 4.170 0.069 0.000 0.331 387 I C -0.196 176.015 176.117 0.157 0.000 1.312 387 I CA -0.170 61.176 61.300 0.076 0.000 1.146 387 I CB 0.545 38.582 38.000 0.062 0.000 1.074 387 I HN 0.425 nan 8.210 nan 0.000 0.402 388 Y N 2.053 122.365 120.300 0.020 0.000 2.442 388 Y HA 0.617 5.207 4.550 0.068 0.000 0.330 388 Y C -1.191 174.719 175.900 0.016 0.000 1.100 388 Y CA -1.046 57.069 58.100 0.025 0.000 1.034 388 Y CB 1.246 39.732 38.460 0.043 0.000 1.285 388 Y HN 0.099 nan 8.280 nan 0.000 0.440 389 R N 3.532 123.531 120.500 -0.835 0.000 2.725 389 R HA 0.482 4.863 4.340 0.069 0.000 0.277 389 R C -1.136 174.564 176.300 -1.000 0.000 0.987 389 R CA -0.649 55.054 56.100 -0.662 0.000 0.901 389 R CB 1.955 32.078 30.300 -0.295 0.000 1.207 389 R HN 0.788 nan 8.270 nan 0.000 0.463 390 T N 5.865 120.098 114.554 -0.535 0.000 2.849 390 T HA 0.036 4.427 4.350 0.069 0.000 0.289 390 T C -1.970 172.572 174.700 -0.263 0.000 1.010 390 T CA -0.362 61.574 62.100 -0.273 0.000 1.161 390 T CB 0.307 69.159 68.868 -0.026 0.000 0.989 390 T HN 0.462 nan 8.240 nan 0.000 0.523 391 P HA 0.365 nan 4.420 nan 0.000 0.312 391 P C -0.446 176.877 177.300 0.038 0.000 1.308 391 P CA -0.562 62.409 63.100 -0.217 0.000 0.743 391 P CB 0.695 32.128 31.700 -0.444 0.000 1.364 392 Q N 0.000 119.902 119.800 0.169 0.000 2.315 392 Q HA 0.000 4.381 4.340 0.069 0.000 0.214 392 Q CA 0.000 55.981 55.803 0.296 0.000 1.022 392 Q CB 0.000 28.827 28.738 0.148 0.000 1.108 392 Q HN 0.000 nan 8.270 nan 0.000 0.481