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 1vj0_1_C DATA FIRST_RESID 4 DATA SEQUENCE LKAHAMVLEK FNQPLVYKEF EISDIPRGSI LVEILSAGVC GSDVHMFRGE DATA SEQUENCE DPRVPLPIIL GHEGAGRVVE VNGEKRDLNG ELLKPGDLIV WNRGITCGEC DATA SEQUENCE YWCKVSKEPY LCPNRKVYGI NRGCSEYPHL RGCYSSHIVL DPETDVLKVS DATA SEQUENCE EKDDLDVLAM AMCSGATAYH AFDEYPESFA GKTVVIQGAG PLGLFGVVIA DATA SEQUENCE RSLGAENVIV IAGSPNRLKL AEEIGADLTL NRRETSVEER RKAIMDITHG DATA SEQUENCE RGADFILEAT GDSRALLEGS ELLRRGGFYS VAGVAVPQDP VPFKVYEWLV DATA SEQUENCE LKNATFKGIW VSDTSHFVKT VSITSRNYQL LSKLITHRLP LKEANKALEL DATA SEQUENCE MESREALKVI LYPE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.864 176.870 -0.010 0.000 1.165 4 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 4 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 5 K N 1.219 121.631 120.400 0.020 0.000 2.347 5 K HA 0.868 5.187 4.320 -0.000 0.000 0.262 5 K C -0.460 176.202 176.600 0.104 0.000 1.052 5 K CA -0.146 56.184 56.287 0.072 0.000 0.946 5 K CB 1.167 33.721 32.500 0.090 0.000 1.220 5 K HN 0.986 nan 8.250 nan 0.000 0.450 6 A N 3.293 126.172 122.820 0.098 0.000 2.271 6 A HA 0.412 4.732 4.320 -0.000 0.000 0.288 6 A C -0.691 177.034 177.584 0.235 0.000 1.094 6 A CA -0.458 51.672 52.037 0.156 0.000 0.828 6 A CB 0.365 19.420 19.000 0.092 0.000 1.091 6 A HN 0.913 nan 8.150 nan 0.000 0.493 7 H N -1.412 117.755 119.070 0.162 0.000 2.895 7 H HA 0.828 5.384 4.556 -0.000 0.000 0.373 7 H C -0.889 174.460 175.328 0.035 0.000 1.174 7 H CA -0.408 55.642 56.048 0.004 0.000 1.144 7 H CB 1.583 31.252 29.762 -0.154 0.000 1.793 7 H HN 1.035 nan 8.280 nan 0.000 0.551 8 A N 2.726 125.611 122.820 0.108 0.000 2.609 8 A HA 0.539 4.859 4.320 -0.000 0.000 0.291 8 A C -1.221 176.453 177.584 0.149 0.000 1.096 8 A CA -1.007 51.109 52.037 0.132 0.000 0.684 8 A CB 2.120 21.178 19.000 0.098 0.000 1.282 8 A HN 0.535 nan 8.150 nan 0.000 0.412 9 M N 2.046 121.773 119.600 0.211 0.000 2.101 9 M HA 0.405 4.885 4.480 -0.000 0.000 0.340 9 M C -0.821 175.622 176.300 0.240 0.000 1.057 9 M CA -0.440 55.001 55.300 0.234 0.000 0.984 9 M CB 0.595 33.347 32.600 0.254 0.000 1.560 9 M HN 0.385 nan 8.290 nan 0.000 0.435 10 V N 4.717 124.752 119.914 0.202 0.000 2.483 10 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 10 V C -0.337 175.851 176.094 0.157 0.000 1.035 10 V CA -0.937 61.468 62.300 0.174 0.000 0.896 10 V CB 2.184 34.109 31.823 0.170 0.000 0.986 10 V HN 0.697 nan 8.190 nan 0.000 0.447 11 L N 4.320 125.622 121.223 0.131 0.000 2.268 11 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 11 L C 1.099 177.961 176.870 -0.014 0.000 1.064 11 L CA 0.705 55.598 54.840 0.089 0.000 0.824 11 L CB 0.583 42.710 42.059 0.113 0.000 1.202 11 L HN 0.642 nan 8.230 nan 0.000 0.433 12 E N 3.547 123.724 120.200 -0.038 0.000 2.075 12 E HA 0.110 4.460 4.350 -0.000 0.000 0.190 12 E C -0.123 176.365 176.600 -0.187 0.000 0.969 12 E CA 0.848 57.200 56.400 -0.080 0.000 0.815 12 E CB 0.313 29.991 29.700 -0.038 0.000 0.776 12 E HN 0.579 nan 8.360 nan 0.000 0.457 13 K N 0.311 120.580 120.400 -0.218 0.000 2.426 13 K HA 0.336 4.656 4.320 -0.000 0.000 0.251 13 K C -0.825 175.563 176.600 -0.352 0.000 0.941 13 K CA -0.795 55.308 56.287 -0.306 0.000 0.808 13 K CB 1.607 34.012 32.500 -0.158 0.000 1.265 13 K HN -0.212 nan 8.250 nan 0.000 0.432 14 F N 2.285 122.134 119.950 -0.167 0.000 2.602 14 F HA -0.041 4.486 4.527 -0.000 0.000 0.367 14 F C 1.338 176.926 175.800 -0.355 0.000 1.126 14 F CA 0.275 58.107 58.000 -0.280 0.000 1.321 14 F CB -0.060 38.843 39.000 -0.161 0.000 1.094 14 F HN 0.663 nan 8.300 nan 0.000 0.594 15 N N -0.704 117.713 118.700 -0.472 0.000 2.900 15 N HA -0.271 4.469 4.740 -0.000 0.000 0.240 15 N C 0.115 175.505 175.510 -0.200 0.000 0.953 15 N CA 1.105 53.923 53.050 -0.388 0.000 0.950 15 N CB -0.894 37.569 38.487 -0.041 0.000 1.102 15 N HN 0.809 nan 8.380 nan 0.000 0.593 16 Q N 1.664 121.324 119.800 -0.233 0.000 2.267 16 Q HA 0.321 4.661 4.340 -0.000 0.000 0.255 16 Q C -2.494 173.602 176.000 0.161 0.000 0.923 16 Q CA -1.462 54.335 55.803 -0.011 0.000 0.925 16 Q CB 1.067 29.786 28.738 -0.032 0.000 1.195 16 Q HN -0.033 nan 8.270 nan 0.000 0.417 17 P HA -0.112 nan 4.420 nan 0.000 0.263 17 P C -0.668 176.803 177.300 0.285 0.000 1.175 17 P CA 0.455 63.761 63.100 0.343 0.000 0.761 17 P CB 0.331 32.144 31.700 0.188 0.000 0.794 18 L N 2.472 123.896 121.223 0.336 0.000 2.525 18 L HA 0.086 4.426 4.340 -0.000 0.000 0.278 18 L C 0.701 177.684 176.870 0.189 0.000 1.218 18 L CA -0.020 54.978 54.840 0.263 0.000 0.878 18 L CB -0.122 42.099 42.059 0.271 0.000 1.127 18 L HN 0.216 nan 8.230 nan 0.000 0.492 19 V N 1.433 121.449 119.914 0.170 0.000 2.459 19 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 19 V C -0.561 175.640 176.094 0.179 0.000 1.029 19 V CA -0.944 61.447 62.300 0.153 0.000 0.874 19 V CB 1.323 33.208 31.823 0.104 0.000 0.985 19 V HN 0.537 nan 8.190 nan 0.000 0.438 20 Y N 4.863 125.207 120.300 0.075 0.000 2.496 20 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 20 Y C 0.260 176.194 175.900 0.057 0.000 1.080 20 Y CA 0.355 58.505 58.100 0.082 0.000 1.355 20 Y CB 0.402 38.884 38.460 0.036 0.000 1.193 20 Y HN 0.798 nan 8.280 nan 0.000 0.523 21 K N 5.233 125.394 120.400 -0.399 0.000 2.469 21 K HA 0.342 4.662 4.320 -0.000 0.000 0.254 21 K C -1.212 175.111 176.600 -0.462 0.000 0.939 21 K CA -1.006 55.056 56.287 -0.374 0.000 0.812 21 K CB 2.367 34.668 32.500 -0.332 0.000 1.301 21 K HN 0.618 nan 8.250 nan 0.000 0.433 22 E N 1.333 121.296 120.200 -0.396 0.000 2.204 22 E HA 0.407 4.757 4.350 -0.000 0.000 0.276 22 E C -1.218 175.141 176.600 -0.402 0.000 0.974 22 E CA -0.611 55.664 56.400 -0.207 0.000 0.815 22 E CB 1.089 30.756 29.700 -0.054 0.000 1.119 22 E HN 0.231 nan 8.360 nan 0.000 0.393 23 F N 1.149 121.072 119.950 -0.046 0.000 2.536 23 F HA 0.192 4.719 4.527 -0.000 0.000 0.322 23 F C 0.168 175.978 175.800 0.016 0.000 1.144 23 F CA -0.765 57.211 58.000 -0.039 0.000 0.924 23 F CB 1.722 40.688 39.000 -0.057 0.000 1.181 23 F HN 0.337 nan 8.300 nan 0.000 0.438 24 E N 4.429 124.743 120.200 0.190 0.000 2.152 24 E HA 0.306 4.655 4.350 -0.000 0.000 0.285 24 E C -0.946 175.799 176.600 0.243 0.000 1.043 24 E CA -0.454 56.042 56.400 0.160 0.000 0.839 24 E CB 0.626 30.390 29.700 0.106 0.000 1.069 24 E HN 0.369 nan 8.360 nan 0.000 0.399 25 I N 4.306 124.975 120.570 0.166 0.000 2.312 25 I HA 0.077 4.246 4.170 -0.000 0.000 0.290 25 I C 0.804 177.016 176.117 0.158 0.000 1.008 25 I CA 0.003 61.413 61.300 0.183 0.000 1.226 25 I CB 1.107 39.119 38.000 0.019 0.000 1.371 25 I HN 0.535 nan 8.210 nan 0.000 0.468 26 S N 4.018 119.861 115.700 0.239 0.000 2.506 26 S HA 0.096 4.566 4.470 -0.000 0.000 0.230 26 S C -0.077 174.582 174.600 0.098 0.000 1.066 26 S CA 0.235 58.505 58.200 0.116 0.000 0.940 26 S CB 0.461 63.690 63.200 0.047 0.000 0.818 26 S HN 0.873 nan 8.310 nan 0.000 0.518 27 D N -0.124 120.377 120.400 0.168 0.000 2.648 27 D HA 0.391 5.031 4.640 -0.000 0.000 0.244 27 D C -0.830 175.582 176.300 0.186 0.000 1.244 27 D CA -0.780 53.292 54.000 0.120 0.000 0.772 27 D CB 0.504 41.342 40.800 0.064 0.000 1.379 27 D HN 0.283 nan 8.370 nan 0.000 0.428 28 I N -4.255 116.371 120.570 0.093 0.000 2.846 28 I HA 0.775 4.945 4.170 -0.000 0.000 0.307 28 I C -2.700 173.445 176.117 0.047 0.000 1.053 28 I CA -2.650 58.685 61.300 0.058 0.000 1.050 28 I CB 2.157 40.149 38.000 -0.014 0.000 1.239 28 I HN 0.048 nan 8.210 nan 0.000 0.439 29 P HA 0.143 nan 4.420 nan 0.000 0.269 29 P C -0.951 176.353 177.300 0.006 0.000 1.215 29 P CA -0.314 62.799 63.100 0.022 0.000 0.780 29 P CB 0.381 32.086 31.700 0.008 0.000 0.898 30 R N 1.723 122.228 120.500 0.007 0.000 2.538 30 R HA 0.209 4.549 4.340 -0.000 0.000 0.282 30 R C 1.491 177.789 176.300 -0.003 0.000 1.009 30 R CA 1.130 57.231 56.100 0.003 0.000 1.063 30 R CB -0.993 29.309 30.300 0.004 0.000 0.945 30 R HN 0.941 nan 8.270 nan 0.000 0.414 31 G N 1.482 110.279 108.800 -0.005 0.000 2.205 31 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 31 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 31 G C 0.303 175.192 174.900 -0.018 0.000 0.980 31 G CA 0.579 45.675 45.100 -0.008 0.000 0.632 31 G HN 0.766 nan 8.290 nan 0.000 0.533 32 S N -0.300 115.386 115.700 -0.025 0.000 2.614 32 S HA 0.718 5.188 4.470 -0.000 0.000 0.265 32 S C -0.090 174.473 174.600 -0.062 0.000 1.303 32 S CA -0.255 57.918 58.200 -0.045 0.000 1.000 32 S CB 1.615 64.785 63.200 -0.049 0.000 0.935 32 S HN 0.735 nan 8.310 nan 0.000 0.551 33 I N 1.653 122.163 120.570 -0.100 0.000 2.418 33 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 33 I C -0.738 175.287 176.117 -0.153 0.000 1.008 33 I CA -0.655 60.575 61.300 -0.117 0.000 1.104 33 I CB 1.668 39.584 38.000 -0.139 0.000 1.264 33 I HN 0.594 nan 8.210 nan 0.000 0.438 34 L N 8.574 129.734 121.223 -0.105 0.000 2.281 34 L HA 0.602 4.942 4.340 -0.000 0.000 0.285 34 L C -0.694 176.137 176.870 -0.066 0.000 1.074 34 L CA 0.005 54.791 54.840 -0.091 0.000 0.817 34 L CB 0.906 42.930 42.059 -0.058 0.000 1.168 34 L HN 0.384 nan 8.230 nan 0.000 0.434 35 V N 5.217 125.074 119.914 -0.094 0.000 2.487 35 V HA 0.343 4.463 4.120 -0.000 0.000 0.298 35 V C -0.016 176.061 176.094 -0.028 0.000 1.028 35 V CA -0.820 61.424 62.300 -0.095 0.000 0.860 35 V CB 1.581 33.228 31.823 -0.293 0.000 0.991 35 V HN 0.762 nan 8.190 nan 0.000 0.427 36 E N 5.027 125.210 120.200 -0.029 0.000 2.217 36 E HA 0.161 4.510 4.350 -0.000 0.000 0.279 36 E C -0.471 176.057 176.600 -0.121 0.000 1.068 36 E CA -0.612 55.649 56.400 -0.231 0.000 0.882 36 E CB 0.585 30.201 29.700 -0.141 0.000 1.039 36 E HN 0.464 nan 8.360 nan 0.000 0.418 37 I N 6.528 127.009 120.570 -0.149 0.000 2.598 37 I HA -0.095 4.075 4.170 -0.000 0.000 0.284 37 I C 1.156 177.269 176.117 -0.007 0.000 1.140 37 I CA 0.557 61.855 61.300 -0.003 0.000 1.420 37 I CB 0.665 38.666 38.000 0.002 0.000 1.387 37 I HN 0.790 nan 8.210 nan 0.000 0.553 38 L N 4.392 125.641 121.223 0.043 0.000 2.467 38 L HA 0.144 4.484 4.340 -0.000 0.000 0.213 38 L C 0.421 177.327 176.870 0.061 0.000 1.053 38 L CA 0.556 55.420 54.840 0.039 0.000 0.847 38 L CB 0.124 42.199 42.059 0.025 0.000 1.075 38 L HN 0.526 nan 8.230 nan 0.000 0.479 39 S N -0.019 115.713 115.700 0.053 0.000 2.575 39 S HA 0.754 5.224 4.470 -0.000 0.000 0.278 39 S C -0.699 173.925 174.600 0.040 0.000 1.139 39 S CA -0.616 57.615 58.200 0.052 0.000 0.954 39 S CB 2.458 65.670 63.200 0.020 0.000 1.054 39 S HN 0.119 nan 8.310 nan 0.000 0.483 40 A N 1.913 124.763 122.820 0.050 0.000 2.335 40 A HA 0.817 5.137 4.320 -0.000 0.000 0.304 40 A C 0.215 177.823 177.584 0.040 0.000 1.118 40 A CA -0.657 51.416 52.037 0.059 0.000 0.757 40 A CB 0.821 19.892 19.000 0.119 0.000 1.188 40 A HN 0.964 nan 8.150 nan 0.000 0.460 41 G N 0.680 109.491 108.800 0.018 0.000 2.390 41 G HA2 0.500 4.460 3.960 -0.000 0.000 0.270 41 G HA3 0.500 4.460 3.960 -0.000 0.000 0.270 41 G C -0.445 174.478 174.900 0.039 0.000 1.211 41 G CA -0.241 44.862 45.100 0.005 0.000 0.842 41 G HN 0.843 nan 8.290 nan 0.000 0.519 42 V N 1.990 121.924 119.914 0.033 0.000 2.350 42 V HA 0.281 4.401 4.120 -0.000 0.000 0.276 42 V C 0.370 176.489 176.094 0.042 0.000 1.028 42 V CA -0.980 61.363 62.300 0.072 0.000 0.860 42 V CB 0.718 32.536 31.823 -0.009 0.000 0.990 42 V HN 0.853 nan 8.190 nan 0.000 0.453 43 C N 4.090 123.416 119.300 0.044 0.000 2.366 43 C HA 0.652 5.112 4.460 -0.000 0.000 0.345 43 C C 2.011 177.064 174.990 0.104 0.000 1.209 43 C CA 0.274 59.329 59.018 0.062 0.000 2.050 43 C CB 0.977 28.757 27.740 0.067 0.000 2.359 43 C HN 1.071 nan 8.230 nan 0.000 0.527 44 G N 2.372 111.231 108.800 0.098 0.000 2.475 44 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 44 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 44 G C 1.650 176.649 174.900 0.165 0.000 1.125 44 G CA 1.457 46.615 45.100 0.096 0.000 0.755 44 G HN 1.102 nan 8.290 nan 0.000 0.565 45 S N 0.864 116.698 115.700 0.224 0.000 2.419 45 S HA -0.115 4.354 4.470 -0.000 0.000 0.233 45 S C 1.724 176.485 174.600 0.269 0.000 1.016 45 S CA 1.592 59.960 58.200 0.281 0.000 0.974 45 S CB -0.208 63.109 63.200 0.196 0.000 0.786 45 S HN 0.330 nan 8.310 nan 0.000 0.492 46 D N 1.738 122.286 120.400 0.246 0.000 2.144 46 D HA -0.034 4.606 4.640 -0.000 0.000 0.199 46 D C 2.117 178.552 176.300 0.226 0.000 0.984 46 D CA 0.988 55.126 54.000 0.231 0.000 0.834 46 D CB -0.568 40.367 40.800 0.225 0.000 0.955 46 D HN 0.365 nan 8.370 nan 0.000 0.465 47 V N 1.467 121.467 119.914 0.144 0.000 2.287 47 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 47 V C 2.333 178.501 176.094 0.124 0.000 1.053 47 V CA 1.582 63.931 62.300 0.082 0.000 1.027 47 V CB -0.596 31.193 31.823 -0.058 0.000 0.646 47 V HN 0.327 nan 8.190 nan 0.000 0.447 48 H N -0.616 118.529 119.070 0.125 0.000 2.352 48 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 48 H C 2.388 177.753 175.328 0.061 0.000 1.097 48 H CA 2.061 58.157 56.048 0.080 0.000 1.311 48 H CB -0.237 29.555 29.762 0.051 0.000 1.377 48 H HN 0.391 nan 8.280 nan 0.000 0.504 49 M N -0.547 119.200 119.600 0.245 0.000 2.067 49 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 49 M C 2.387 178.827 176.300 0.234 0.000 1.069 49 M CA 1.477 56.886 55.300 0.181 0.000 1.117 49 M CB -0.566 32.159 32.600 0.209 0.000 1.334 49 M HN 0.091 nan 8.290 nan 0.000 0.407 50 F N 1.539 121.590 119.950 0.168 0.000 2.120 50 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 50 F C 2.263 178.193 175.800 0.217 0.000 1.095 50 F CA 1.716 59.844 58.000 0.214 0.000 1.249 50 F CB -0.120 38.971 39.000 0.151 0.000 0.995 50 F HN 0.001 nan 8.300 nan 0.000 0.480 51 R N 0.196 120.807 120.500 0.185 0.000 2.313 51 R HA 0.162 4.501 4.340 -0.000 0.000 0.199 51 R C 1.398 177.583 176.300 -0.193 0.000 0.958 51 R CA 0.695 56.814 56.100 0.032 0.000 1.047 51 R CB -0.644 29.719 30.300 0.104 0.000 0.955 51 R HN 0.502 nan 8.270 nan 0.000 0.481 52 G N 1.806 110.266 108.800 -0.566 0.000 2.147 52 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 52 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 52 G C 0.379 174.897 174.900 -0.637 0.000 1.005 52 G CA 0.280 44.522 45.100 -1.430 0.000 0.713 52 G HN 0.447 nan 8.290 nan 0.000 0.515 53 E N -0.409 119.612 120.200 -0.298 0.000 2.478 53 E HA 0.076 4.425 4.350 -0.000 0.000 0.194 53 E C 0.358 176.886 176.600 -0.120 0.000 1.045 53 E CA 0.155 56.481 56.400 -0.123 0.000 0.868 53 E CB 0.401 30.139 29.700 0.063 0.000 0.885 53 E HN 0.410 nan 8.360 nan 0.000 0.505 54 D N 0.663 120.970 120.400 -0.155 0.000 2.381 54 D HA 0.073 4.712 4.640 -0.000 0.000 0.235 54 D C -1.784 174.470 176.300 -0.076 0.000 1.068 54 D CA -2.356 51.598 54.000 -0.076 0.000 0.832 54 D CB 1.556 42.349 40.800 -0.012 0.000 1.101 54 D HN -0.133 nan 8.370 nan 0.000 0.515 55 P HA 0.052 nan 4.420 nan 0.000 0.241 55 P C 0.900 178.214 177.300 0.024 0.000 1.191 55 P CA 0.166 63.255 63.100 -0.019 0.000 0.771 55 P CB 0.506 32.192 31.700 -0.024 0.000 0.929 56 R N -0.246 120.272 120.500 0.030 0.000 2.280 56 R HA 0.085 4.425 4.340 -0.000 0.000 0.207 56 R C 0.413 176.756 176.300 0.072 0.000 1.043 56 R CA 0.267 56.393 56.100 0.043 0.000 1.006 56 R CB -0.197 30.128 30.300 0.040 0.000 0.885 56 R HN 0.072 nan 8.270 nan 0.000 0.467 57 V N 4.654 124.639 119.914 0.119 0.000 2.372 57 V HA 0.141 4.261 4.120 -0.000 0.000 0.261 57 V C -1.751 174.462 176.094 0.199 0.000 1.055 57 V CA -1.648 60.760 62.300 0.180 0.000 0.930 57 V CB 0.765 32.760 31.823 0.288 0.000 1.031 57 V HN 0.076 nan 8.190 nan 0.000 0.479 58 P HA 0.420 nan 4.420 nan 0.000 0.274 58 P C -0.939 176.365 177.300 0.007 0.000 1.246 58 P CA -0.377 62.760 63.100 0.060 0.000 0.795 58 P CB 1.384 33.107 31.700 0.038 0.000 1.006 59 L N 1.662 122.849 121.223 -0.060 0.000 2.381 59 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 59 L C -1.863 174.972 176.870 -0.059 0.000 0.997 59 L CA -2.108 52.657 54.840 -0.125 0.000 0.818 59 L CB 1.955 43.834 42.059 -0.300 0.000 1.310 59 L HN 0.349 nan 8.230 nan 0.000 0.416 60 P HA 0.384 nan 4.420 nan 0.000 0.274 60 P C -1.126 176.183 177.300 0.014 0.000 1.246 60 P CA -0.281 62.806 63.100 -0.021 0.000 0.795 60 P CB 2.068 33.784 31.700 0.026 0.000 1.006 61 I N -0.161 120.423 120.570 0.023 0.000 2.827 61 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 61 I C -1.028 175.118 176.117 0.048 0.000 1.235 61 I CA -1.347 59.976 61.300 0.038 0.000 1.021 61 I CB 1.971 39.995 38.000 0.041 0.000 1.259 61 I HN 0.167 nan 8.210 nan 0.000 0.427 62 I N 7.434 128.019 120.570 0.024 0.000 2.301 62 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 62 I C 0.067 176.150 176.117 -0.056 0.000 1.046 62 I CA -0.295 61.011 61.300 0.010 0.000 1.282 62 I CB 0.775 38.761 38.000 -0.023 0.000 1.409 62 I HN 0.414 nan 8.210 nan 0.000 0.484 63 L N 5.356 126.478 121.223 -0.168 0.000 2.470 63 L HA 0.601 4.941 4.340 -0.000 0.000 0.243 63 L C 0.727 177.175 176.870 -0.704 0.000 1.227 63 L CA -0.333 54.278 54.840 -0.383 0.000 0.824 63 L CB 0.301 42.078 42.059 -0.470 0.000 1.175 63 L HN 0.824 nan 8.230 nan 0.000 0.503 64 G N 0.142 108.555 108.800 -0.646 0.000 3.373 64 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.685 64 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.685 64 G C -0.291 174.590 174.900 -0.032 0.000 1.166 64 G CA -0.148 44.706 45.100 -0.410 0.000 1.063 64 G HN 1.005 nan 8.290 nan 0.000 0.481 65 H N 0.233 119.305 119.070 0.003 0.000 2.784 65 H HA 0.350 4.906 4.556 -0.000 0.000 0.273 65 H C -0.073 175.262 175.328 0.012 0.000 1.112 65 H CA 0.267 56.348 56.048 0.055 0.000 1.162 65 H CB 1.151 30.935 29.762 0.036 0.000 1.586 65 H HN 0.537 nan 8.280 nan 0.000 0.548 66 E N 1.100 121.203 120.200 -0.162 0.000 2.182 66 E HA 0.558 4.907 4.350 -0.000 0.000 0.258 66 E C -0.583 175.917 176.600 -0.166 0.000 0.879 66 E CA -0.811 55.484 56.400 -0.175 0.000 0.754 66 E CB 2.225 31.816 29.700 -0.181 0.000 1.162 66 E HN 0.498 nan 8.360 nan 0.000 0.419 67 G N 1.316 109.896 108.800 -0.367 0.000 2.667 67 G HA2 0.723 4.683 3.960 -0.000 0.000 0.298 67 G HA3 0.723 4.683 3.960 -0.000 0.000 0.298 67 G C -1.480 173.013 174.900 -0.678 0.000 1.377 67 G CA -0.600 44.263 45.100 -0.396 0.000 0.964 67 G HN 0.511 nan 8.290 nan 0.000 0.493 68 A N -0.221 122.441 122.820 -0.263 0.000 2.475 68 A HA 1.038 5.358 4.320 -0.000 0.000 0.301 68 A C 0.063 177.727 177.584 0.134 0.000 1.059 68 A CA -0.049 51.920 52.037 -0.114 0.000 0.710 68 A CB 2.039 21.002 19.000 -0.062 0.000 1.288 68 A HN 2.132 nan 8.150 nan 0.000 0.408 69 G N -0.000 108.953 108.800 0.256 0.000 2.606 69 G HA2 0.596 4.556 3.960 -0.000 0.000 0.300 69 G HA3 0.596 4.556 3.960 -0.000 0.000 0.300 69 G C -1.440 173.548 174.900 0.147 0.000 1.360 69 G CA -0.734 44.494 45.100 0.212 0.000 0.783 69 G HN 0.833 nan 8.290 nan 0.000 0.484 70 R N 0.178 120.727 120.500 0.081 0.000 2.437 70 R HA 0.580 4.920 4.340 -0.000 0.000 0.310 70 R C -0.614 175.707 176.300 0.035 0.000 0.955 70 R CA -0.510 55.622 56.100 0.053 0.000 0.851 70 R CB 1.744 32.063 30.300 0.033 0.000 1.161 70 R HN 0.332 nan 8.270 nan 0.000 0.446 71 V N 5.642 125.575 119.914 0.031 0.000 2.540 71 V HA -0.049 4.071 4.120 -0.000 0.000 0.297 71 V C 1.202 177.307 176.094 0.019 0.000 1.024 71 V CA 0.203 62.509 62.300 0.009 0.000 1.105 71 V CB 1.218 33.045 31.823 0.008 0.000 0.938 71 V HN 0.735 nan 8.190 nan 0.000 0.482 72 V N 3.564 123.491 119.914 0.021 0.000 2.436 72 V HA 0.150 4.270 4.120 -0.000 0.000 0.240 72 V C 0.692 176.794 176.094 0.013 0.000 1.040 72 V CA 1.178 63.498 62.300 0.035 0.000 1.052 72 V CB 0.044 31.909 31.823 0.070 0.000 0.707 72 V HN 0.995 nan 8.190 nan 0.000 0.469 73 E N -0.710 119.488 120.200 -0.003 0.000 2.363 73 E HA 0.452 4.802 4.350 -0.000 0.000 0.281 73 E C -2.051 174.536 176.600 -0.022 0.000 0.953 73 E CA -0.419 55.976 56.400 -0.009 0.000 0.778 73 E CB 2.513 32.208 29.700 -0.009 0.000 1.220 73 E HN -0.030 nan 8.360 nan 0.000 0.431 74 V N 3.666 123.570 119.914 -0.016 0.000 2.398 74 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 74 V C -0.010 176.076 176.094 -0.013 0.000 1.026 74 V CA -0.960 61.328 62.300 -0.020 0.000 0.868 74 V CB 1.357 33.172 31.823 -0.014 0.000 0.982 74 V HN 0.644 nan 8.190 nan 0.000 0.443 75 N N 4.164 122.855 118.700 -0.014 0.000 2.739 75 N HA 0.478 5.218 4.740 -0.000 0.000 0.266 75 N C 0.448 175.956 175.510 -0.004 0.000 1.168 75 N CA 1.466 54.513 53.050 -0.006 0.000 1.055 75 N CB 0.116 38.601 38.487 -0.004 0.000 1.393 75 N HN 1.062 nan 8.380 nan 0.000 0.514 76 G N 1.491 110.290 108.800 -0.002 0.000 2.395 76 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.201 76 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.201 76 G C -1.531 173.369 174.900 0.000 0.000 1.206 76 G CA -0.664 44.436 45.100 -0.000 0.000 1.210 76 G HN 0.358 nan 8.290 nan 0.000 0.557 77 E N 0.322 120.523 120.200 0.001 0.000 2.340 77 E HA 0.679 5.029 4.350 -0.000 0.000 0.273 77 E C -0.910 175.692 176.600 0.003 0.000 0.891 77 E CA -0.846 55.556 56.400 0.003 0.000 0.757 77 E CB 2.409 32.112 29.700 0.006 0.000 1.231 77 E HN 0.626 nan 8.360 nan 0.000 0.439 78 K N 1.762 122.165 120.400 0.005 0.000 2.513 78 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 78 K C -1.316 175.295 176.600 0.018 0.000 0.939 78 K CA -0.468 55.825 56.287 0.009 0.000 0.793 78 K CB 1.321 33.821 32.500 -0.000 0.000 1.241 78 K HN 0.293 nan 8.250 nan 0.000 0.431 79 R N 2.264 122.779 120.500 0.025 0.000 2.428 79 R HA 0.280 4.620 4.340 -0.000 0.000 0.294 79 R C -0.165 176.164 176.300 0.047 0.000 1.000 79 R CA -0.872 55.248 56.100 0.032 0.000 0.960 79 R CB 0.817 31.135 30.300 0.030 0.000 1.076 79 R HN 0.867 nan 8.270 nan 0.000 0.475 80 D N 2.461 122.894 120.400 0.056 0.000 2.414 80 D HA -0.027 4.613 4.640 -0.000 0.000 0.259 80 D C 0.909 177.256 176.300 0.079 0.000 1.269 80 D CA -0.299 53.749 54.000 0.081 0.000 1.028 80 D CB 0.674 41.528 40.800 0.090 0.000 1.093 80 D HN 0.396 nan 8.370 nan 0.000 0.545 81 L N -0.365 120.920 121.223 0.103 0.000 2.201 81 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 81 L C 1.728 178.633 176.870 0.057 0.000 1.105 81 L CA 0.797 55.693 54.840 0.093 0.000 0.775 81 L CB -0.494 41.642 42.059 0.128 0.000 0.913 81 L HN 0.352 nan 8.230 nan 0.000 0.440 82 N N -0.035 118.693 118.700 0.047 0.000 2.398 82 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 82 N C 1.390 176.916 175.510 0.028 0.000 1.122 82 N CA 0.989 54.057 53.050 0.030 0.000 0.866 82 N CB 0.804 39.303 38.487 0.021 0.000 0.970 82 N HN 0.386 nan 8.380 nan 0.000 0.462 83 G N 0.719 109.539 108.800 0.034 0.000 2.175 83 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.244 83 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.244 83 G C -0.224 174.692 174.900 0.027 0.000 0.982 83 G CA -0.316 44.801 45.100 0.028 0.000 0.641 83 G HN 0.378 nan 8.290 nan 0.000 0.527 84 E N 0.267 120.485 120.200 0.030 0.000 2.316 84 E HA 0.428 4.778 4.350 -0.000 0.000 0.275 84 E C 0.591 177.208 176.600 0.028 0.000 1.029 84 E CA -0.450 55.967 56.400 0.027 0.000 0.871 84 E CB 1.024 30.742 29.700 0.029 0.000 1.022 84 E HN 0.348 nan 8.360 nan 0.000 0.418 85 L N 4.370 125.607 121.223 0.023 0.000 2.418 85 L HA 0.099 4.439 4.340 -0.000 0.000 0.274 85 L C 0.280 177.163 176.870 0.022 0.000 1.135 85 L CA -0.175 54.677 54.840 0.021 0.000 0.870 85 L CB 0.002 42.070 42.059 0.016 0.000 1.154 85 L HN 0.343 nan 8.230 nan 0.000 0.462 86 L N 5.200 126.437 121.223 0.023 0.000 2.456 86 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 86 L C 0.265 177.144 176.870 0.015 0.000 1.189 86 L CA 0.074 54.927 54.840 0.022 0.000 0.846 86 L CB 0.400 42.471 42.059 0.019 0.000 1.111 86 L HN 0.667 nan 8.230 nan 0.000 0.475 87 K N 2.251 122.661 120.400 0.017 0.000 2.512 87 K HA 0.610 4.930 4.320 -0.000 0.000 0.263 87 K C -2.962 173.647 176.600 0.015 0.000 0.966 87 K CA -2.146 54.149 56.287 0.013 0.000 0.851 87 K CB 1.823 34.331 32.500 0.014 0.000 1.395 87 K HN 0.068 nan 8.250 nan 0.000 0.440 88 P HA -0.001 nan 4.420 nan 0.000 0.262 88 P C 0.519 177.831 177.300 0.019 0.000 1.182 88 P CA 1.630 64.739 63.100 0.016 0.000 0.761 88 P CB 0.537 32.246 31.700 0.015 0.000 0.795 89 G N 2.089 110.902 108.800 0.023 0.000 2.234 89 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 89 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 89 G C -0.018 174.898 174.900 0.026 0.000 0.997 89 G CA -0.344 44.770 45.100 0.023 0.000 0.623 89 G HN 0.502 nan 8.290 nan 0.000 0.514 90 D N 1.041 121.458 120.400 0.029 0.000 2.455 90 D HA 0.422 5.062 4.640 -0.000 0.000 0.241 90 D C 1.031 177.360 176.300 0.049 0.000 1.138 90 D CA 0.242 54.264 54.000 0.036 0.000 0.877 90 D CB 0.734 41.558 40.800 0.039 0.000 1.187 90 D HN 0.369 nan 8.370 nan 0.000 0.451 91 L N 3.330 124.584 121.223 0.052 0.000 2.292 91 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 91 L C 0.447 177.376 176.870 0.100 0.000 1.065 91 L CA -0.615 54.266 54.840 0.068 0.000 0.806 91 L CB 0.476 42.561 42.059 0.044 0.000 1.175 91 L HN 0.288 nan 8.230 nan 0.000 0.431 92 I N 1.174 121.838 120.570 0.157 0.000 2.969 92 I HA 0.832 5.002 4.170 -0.000 0.000 0.307 92 I C -0.587 175.708 176.117 0.297 0.000 1.149 92 I CA -0.974 60.465 61.300 0.231 0.000 1.008 92 I CB 2.287 40.448 38.000 0.268 0.000 1.232 92 I HN 0.345 nan 8.210 nan 0.000 0.435 93 V N 0.762 120.853 119.914 0.295 0.000 3.126 93 V HA 0.874 4.993 4.120 -0.000 0.000 0.314 93 V C -1.348 175.031 176.094 0.474 0.000 1.138 93 V CA -0.542 61.880 62.300 0.203 0.000 1.034 93 V CB 1.534 33.418 31.823 0.101 0.000 1.075 93 V HN 1.185 nan 8.190 nan 0.000 0.442 94 W N 0.387 121.783 121.300 0.160 0.000 3.137 94 W HA 0.658 5.318 4.660 -0.000 0.000 0.324 94 W C -1.086 175.110 176.519 -0.538 0.000 1.253 94 W CA -0.898 56.374 57.345 -0.122 0.000 1.183 94 W CB 1.055 30.475 29.460 -0.065 0.000 1.424 94 W HN 0.688 nan 8.180 nan 0.000 0.566 95 N N 2.346 120.592 118.700 -0.757 0.000 2.475 95 N HA 0.053 4.793 4.740 -0.000 0.000 0.267 95 N C 1.419 176.936 175.510 0.011 0.000 1.169 95 N CA 0.034 52.715 53.050 -0.614 0.000 0.947 95 N CB 1.053 39.185 38.487 -0.591 0.000 1.061 95 N HN 0.722 nan 8.380 nan 0.000 0.466 96 R N 2.039 122.559 120.500 0.033 0.000 2.152 96 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 96 R C 0.809 177.191 176.300 0.137 0.000 1.117 96 R CA 0.902 57.161 56.100 0.265 0.000 0.981 96 R CB -0.316 30.089 30.300 0.175 0.000 0.870 96 R HN 0.385 nan 8.270 nan 0.000 0.451 97 G N 1.222 110.032 108.800 0.017 0.000 2.356 97 G HA2 0.572 4.532 3.960 -0.000 0.000 0.322 97 G HA3 0.572 4.532 3.960 -0.000 0.000 0.322 97 G C -0.948 173.927 174.900 -0.041 0.000 1.125 97 G CA -0.848 44.228 45.100 -0.040 0.000 0.885 97 G HN 0.105 nan 8.290 nan 0.000 0.467 98 I N 1.796 122.316 120.570 -0.084 0.000 2.433 98 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 98 I C 0.578 176.676 176.117 -0.032 0.000 1.001 98 I CA -0.673 60.595 61.300 -0.054 0.000 1.119 98 I CB 2.425 40.371 38.000 -0.090 0.000 1.289 98 I HN 0.604 nan 8.210 nan 0.000 0.438 99 T N 0.590 115.143 114.554 -0.002 0.000 2.949 99 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 99 T C 1.134 175.844 174.700 0.017 0.000 1.034 99 T CA -0.771 61.337 62.100 0.014 0.000 1.018 99 T CB 1.593 70.481 68.868 0.033 0.000 1.135 99 T HN 0.815 nan 8.240 nan 0.000 0.532 100 C N -0.428 118.890 119.300 0.030 0.000 2.448 100 C HA 0.430 4.889 4.460 -0.000 0.000 0.280 100 C C 2.452 177.461 174.990 0.032 0.000 1.398 100 C CA 0.261 59.297 59.018 0.030 0.000 1.774 100 C CB -1.960 25.806 27.740 0.043 0.000 1.888 100 C HN 1.705 nan 8.230 nan 0.000 0.519 101 G N 0.658 109.480 108.800 0.037 0.000 2.166 101 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 101 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 101 G C 0.586 175.503 174.900 0.028 0.000 0.986 101 G CA 0.969 46.087 45.100 0.030 0.000 0.683 101 G HN 0.746 nan 8.290 nan 0.000 0.527 102 E N -1.441 118.784 120.200 0.041 0.000 2.536 102 E HA 0.140 4.490 4.350 -0.000 0.000 0.220 102 E C 1.700 178.331 176.600 0.053 0.000 0.876 102 E CA 0.288 56.710 56.400 0.037 0.000 1.190 102 E CB 0.423 30.145 29.700 0.036 0.000 1.191 102 E HN 0.748 nan 8.360 nan 0.000 0.557 103 C N -0.761 118.595 119.300 0.093 0.000 2.411 103 C HA 0.301 4.761 4.460 -0.000 0.000 0.358 103 C C 1.798 176.855 174.990 0.112 0.000 1.349 103 C CA -0.760 58.346 59.018 0.147 0.000 2.326 103 C CB 0.062 27.963 27.740 0.269 0.000 2.166 103 C HN 0.413 nan 8.230 nan 0.000 0.609 104 Y N 0.134 120.389 120.300 -0.074 0.000 2.165 104 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 104 Y C 2.279 178.019 175.900 -0.266 0.000 1.155 104 Y CA 2.208 60.131 58.100 -0.295 0.000 1.164 104 Y CB -0.218 37.849 38.460 -0.656 0.000 0.978 104 Y HN 0.758 nan 8.280 nan 0.000 0.513 105 W N -1.133 120.226 121.300 0.099 0.000 2.409 105 W HA -0.171 4.489 4.660 0.000 0.000 0.299 105 W C 2.511 178.964 176.519 -0.110 0.000 1.203 105 W CA 1.270 58.603 57.345 -0.020 0.000 1.298 105 W CB -1.228 28.244 29.460 0.021 0.000 1.127 105 W HN 0.160 nan 8.180 nan 0.000 0.528 106 C N 0.029 119.423 119.300 0.157 0.000 2.457 106 C HA -0.070 4.389 4.460 -0.000 0.000 0.278 106 C C 2.507 177.489 174.990 -0.014 0.000 1.309 106 C CA 0.781 59.834 59.018 0.059 0.000 1.735 106 C CB -0.610 27.172 27.740 0.069 0.000 1.992 106 C HN 0.169 nan 8.230 nan 0.000 0.493 107 K N -0.336 120.028 120.400 -0.059 0.000 2.365 107 K HA 0.201 4.521 4.320 -0.000 0.000 0.195 107 K C 1.697 178.192 176.600 -0.175 0.000 1.079 107 K CA 0.626 56.859 56.287 -0.090 0.000 0.979 107 K CB 0.106 32.570 32.500 -0.060 0.000 0.929 107 K HN 0.348 nan 8.250 nan 0.000 0.523 108 V N 0.919 120.629 119.914 -0.341 0.000 2.599 108 V HA -0.066 4.054 4.120 -0.000 0.000 0.237 108 V C 1.977 177.783 176.094 -0.480 0.000 1.081 108 V CA 1.682 63.696 62.300 -0.477 0.000 1.107 108 V CB 0.037 31.389 31.823 -0.786 0.000 0.808 108 V HN 0.264 nan 8.190 nan 0.000 0.486 109 S N -0.822 114.496 115.700 -0.637 0.000 2.558 109 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 109 S C 0.832 175.361 174.600 -0.119 0.000 0.975 109 S CA 0.084 58.089 58.200 -0.324 0.000 0.912 109 S CB -0.408 62.645 63.200 -0.245 0.000 0.776 109 S HN 0.558 nan 8.310 nan 0.000 0.526 110 K N 0.976 121.304 120.400 -0.120 0.000 3.148 110 K HA -0.159 4.161 4.320 -0.000 0.000 0.267 110 K C -1.111 175.477 176.600 -0.019 0.000 0.996 110 K CA 0.943 57.203 56.287 -0.044 0.000 0.737 110 K CB -1.821 30.666 32.500 -0.022 0.000 1.308 110 K HN 0.655 nan 8.250 nan 0.000 0.470 111 E N -0.424 119.737 120.200 -0.065 0.000 3.303 111 E HA 0.086 4.436 4.350 -0.000 0.000 0.215 111 E C -1.870 174.474 176.600 -0.425 0.000 1.181 111 E CA -1.801 54.376 56.400 -0.372 0.000 0.998 111 E CB 0.873 30.432 29.700 -0.236 0.000 1.312 111 E HN 0.040 nan 8.360 nan 0.000 0.412 112 P HA -0.222 nan 4.420 nan 0.000 0.219 112 P C 1.070 178.353 177.300 -0.029 0.000 1.146 112 P CA 1.142 64.207 63.100 -0.058 0.000 0.808 112 P CB -0.167 31.546 31.700 0.022 0.000 0.779 113 Y N -0.660 119.719 120.300 0.131 0.000 2.365 113 Y HA -0.082 4.468 4.550 -0.000 0.000 0.287 113 Y C 1.808 177.842 175.900 0.224 0.000 1.162 113 Y CA 0.619 58.823 58.100 0.174 0.000 1.260 113 Y CB -2.055 36.534 38.460 0.215 0.000 0.976 113 Y HN -0.134 nan 8.280 nan 0.000 0.548 114 L N -0.040 121.100 121.223 -0.138 0.000 2.628 114 L HA 0.176 4.516 4.340 -0.000 0.000 0.229 114 L C 0.854 177.446 176.870 -0.463 0.000 1.137 114 L CA -0.533 54.131 54.840 -0.292 0.000 0.909 114 L CB -0.195 41.528 42.059 -0.559 0.000 1.137 114 L HN 0.303 nan 8.230 nan 0.000 0.470 115 C N 3.409 122.616 119.300 -0.155 0.000 2.523 115 C HA 0.038 4.498 4.460 -0.000 0.000 0.406 115 C C -0.029 174.876 174.990 -0.143 0.000 1.449 115 C CA -0.956 58.021 59.018 -0.068 0.000 1.588 115 C CB 0.335 28.094 27.740 0.031 0.000 2.514 115 C HN 0.267 nan 8.230 nan 0.000 0.606 116 P HA -0.011 nan 4.420 nan 0.000 0.233 116 P C 0.354 177.629 177.300 -0.043 0.000 1.167 116 P CA 1.199 64.215 63.100 -0.140 0.000 0.770 116 P CB -0.022 31.610 31.700 -0.113 0.000 0.837 117 N N 0.040 118.737 118.700 -0.005 0.000 2.273 117 N HA 0.051 4.791 4.740 -0.000 0.000 0.231 117 N C 0.531 176.038 175.510 -0.004 0.000 1.134 117 N CA -0.184 52.869 53.050 0.004 0.000 0.856 117 N CB 0.253 38.754 38.487 0.023 0.000 1.068 117 N HN 0.204 nan 8.380 nan 0.000 0.510 118 R N 1.734 122.233 120.500 -0.002 0.000 2.421 118 R HA 0.074 4.414 4.340 -0.000 0.000 0.305 118 R C -0.508 175.775 176.300 -0.028 0.000 1.039 118 R CA 0.237 56.336 56.100 -0.002 0.000 1.003 118 R CB 0.376 30.697 30.300 0.035 0.000 0.959 118 R HN -0.088 nan 8.270 nan 0.000 0.427 119 K N 3.499 123.858 120.400 -0.068 0.000 2.235 119 K HA 0.371 4.691 4.320 -0.000 0.000 0.266 119 K C -1.241 175.242 176.600 -0.195 0.000 0.980 119 K CA -0.783 55.432 56.287 -0.121 0.000 0.849 119 K CB 2.316 34.726 32.500 -0.151 0.000 1.098 119 K HN 0.250 nan 8.250 nan 0.000 0.445 120 V N 3.870 123.675 119.914 -0.181 0.000 2.525 120 V HA 0.204 4.324 4.120 -0.000 0.000 0.299 120 V C -0.925 175.094 176.094 -0.125 0.000 1.034 120 V CA -1.136 61.066 62.300 -0.162 0.000 0.863 120 V CB 0.650 32.421 31.823 -0.087 0.000 0.999 120 V HN 0.595 nan 8.190 nan 0.000 0.423 121 Y N 2.720 123.054 120.300 0.056 0.000 2.712 121 Y HA 0.358 4.908 4.550 -0.000 0.000 0.333 121 Y C 1.655 177.601 175.900 0.078 0.000 1.225 121 Y CA 1.641 59.784 58.100 0.072 0.000 1.499 121 Y CB 0.194 38.741 38.460 0.144 0.000 1.288 121 Y HN 1.005 nan 8.280 nan 0.000 0.575 122 G N 2.177 111.094 108.800 0.195 0.000 2.189 122 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 122 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 122 G C 0.651 175.599 174.900 0.080 0.000 0.975 122 G CA 0.879 46.040 45.100 0.101 0.000 0.644 122 G HN 0.672 nan 8.290 nan 0.000 0.537 123 I N -0.673 119.930 120.570 0.054 0.000 3.650 123 I HA 0.131 4.301 4.170 -0.000 0.000 0.261 123 I C 1.542 177.676 176.117 0.029 0.000 1.154 123 I CA 0.923 62.237 61.300 0.024 0.000 1.418 123 I CB 0.080 38.048 38.000 -0.053 0.000 1.539 123 I HN 0.230 nan 8.210 nan 0.000 0.449 124 N N 1.137 119.841 118.700 0.006 0.000 2.241 124 N HA 0.129 4.868 4.740 -0.000 0.000 0.238 124 N C -0.184 175.323 175.510 -0.004 0.000 1.244 124 N CA -0.312 52.744 53.050 0.009 0.000 0.880 124 N CB 0.208 38.696 38.487 0.002 0.000 1.179 124 N HN 0.125 nan 8.380 nan 0.000 0.513 125 R N 0.384 120.882 120.500 -0.003 0.000 2.275 125 R HA 0.549 4.889 4.340 -0.000 0.000 0.326 125 R C 0.330 176.642 176.300 0.020 0.000 0.973 125 R CA -0.732 55.365 56.100 -0.005 0.000 0.854 125 R CB 1.440 31.726 30.300 -0.024 0.000 1.156 125 R HN 0.162 nan 8.270 nan 0.000 0.487 126 G N 0.475 109.287 108.800 0.020 0.000 2.634 126 G HA2 0.112 4.072 3.960 -0.000 0.000 0.255 126 G HA3 0.112 4.072 3.960 -0.000 0.000 0.255 126 G C 0.812 175.733 174.900 0.035 0.000 1.205 126 G CA -0.624 44.494 45.100 0.030 0.000 0.884 126 G HN 0.878 nan 8.290 nan 0.000 0.549 127 C N -0.725 118.610 119.300 0.059 0.000 2.974 127 C HA 0.368 4.828 4.460 -0.000 0.000 0.282 127 C C 2.415 177.555 174.990 0.250 0.000 1.292 127 C CA 0.261 59.331 59.018 0.087 0.000 1.710 127 C CB -0.922 26.837 27.740 0.033 0.000 2.036 127 C HN 0.666 nan 8.230 nan 0.000 0.629 128 S N 1.146 116.965 115.700 0.198 0.000 2.387 128 S HA 0.156 4.626 4.470 -0.000 0.000 0.226 128 S C 0.836 175.627 174.600 0.318 0.000 1.026 128 S CA 1.298 59.657 58.200 0.265 0.000 0.972 128 S CB -0.778 62.509 63.200 0.144 0.000 0.814 128 S HN 0.967 nan 8.310 nan 0.000 0.477 129 E N 1.358 121.630 120.200 0.120 0.000 2.289 129 E HA 0.376 4.725 4.350 -0.000 0.000 0.278 129 E C -0.546 175.839 176.600 -0.358 0.000 1.032 129 E CA -1.085 55.305 56.400 -0.018 0.000 0.854 129 E CB -0.361 29.332 29.700 -0.011 0.000 1.046 129 E HN 0.465 nan 8.360 nan 0.000 0.409 130 Y N 4.227 124.110 120.300 -0.695 0.000 2.904 130 Y HA 0.123 4.673 4.550 -0.000 0.000 0.336 130 Y C -0.970 174.704 175.900 -0.376 0.000 1.263 130 Y CA -0.265 57.329 58.100 -0.843 0.000 1.547 130 Y CB 1.175 39.423 38.460 -0.353 0.000 1.272 130 Y HN 0.490 nan 8.280 nan 0.000 0.596 131 P HA 0.025 nan 4.420 nan 0.000 0.257 131 P C -0.192 176.661 177.300 -0.745 0.000 1.281 131 P CA 0.979 63.294 63.100 -1.309 0.000 0.826 131 P CB 0.240 31.464 31.700 -0.793 0.000 1.237 132 H N -1.416 117.457 119.070 -0.329 0.000 4.829 132 H HA -0.153 4.403 4.556 -0.000 0.000 0.080 132 H C 0.422 175.525 175.328 -0.375 0.000 0.582 132 H CA 1.178 57.050 56.048 -0.292 0.000 1.075 132 H CB -1.967 27.591 29.762 -0.341 0.000 0.466 132 H HN 0.223 nan 8.280 nan 0.000 0.746 133 L N 3.151 124.198 121.223 -0.293 0.000 2.395 133 L HA 0.192 4.532 4.340 -0.000 0.000 0.268 133 L C 0.956 177.728 176.870 -0.163 0.000 1.223 133 L CA 0.175 54.840 54.840 -0.291 0.000 1.093 133 L CB 0.280 42.172 42.059 -0.277 0.000 1.349 133 L HN 0.031 nan 8.230 nan 0.000 0.427 134 R N 1.754 122.204 120.500 -0.083 0.000 2.629 134 R HA 0.412 4.752 4.340 -0.000 0.000 0.386 134 R C 0.246 176.629 176.300 0.139 0.000 1.071 134 R CA -0.263 55.885 56.100 0.079 0.000 1.104 134 R CB 1.426 31.778 30.300 0.087 0.000 1.370 134 R HN 0.569 nan 8.270 nan 0.000 0.574 135 G N -1.586 107.231 108.800 0.028 0.000 2.695 135 G HA2 0.284 4.244 3.960 -0.000 0.000 0.290 135 G HA3 0.284 4.244 3.960 -0.000 0.000 0.290 135 G C 0.130 175.053 174.900 0.038 0.000 1.410 135 G CA -0.460 44.671 45.100 0.051 0.000 0.844 135 G HN 0.108 nan 8.290 nan 0.000 0.478 136 C N -0.115 119.235 119.300 0.082 0.000 2.594 136 C HA 0.168 4.628 4.460 -0.000 0.000 0.265 136 C C 0.378 175.516 174.990 0.247 0.000 1.351 136 C CA -0.352 58.759 59.018 0.156 0.000 1.744 136 C CB -1.194 26.653 27.740 0.177 0.000 1.890 136 C HN 0.508 nan 8.230 nan 0.000 0.551 137 Y N 2.253 122.572 120.300 0.032 0.000 2.889 137 Y HA 0.403 4.952 4.550 -0.000 0.000 0.367 137 Y C 0.856 176.766 175.900 0.017 0.000 1.197 137 Y CA 0.019 58.137 58.100 0.030 0.000 1.993 137 Y CB -1.050 37.442 38.460 0.053 0.000 2.112 137 Y HN 0.232 nan 8.280 nan 0.000 0.413 138 S N -0.747 115.024 115.700 0.118 0.000 2.587 138 S HA 0.307 4.776 4.470 -0.000 0.000 0.269 138 S C 0.780 175.309 174.600 -0.117 0.000 1.154 138 S CA -0.057 58.140 58.200 -0.005 0.000 0.824 138 S CB 0.654 63.837 63.200 -0.028 0.000 1.118 138 S HN 0.298 nan 8.310 nan 0.000 0.462 139 S N 1.187 116.713 115.700 -0.289 0.000 2.461 139 S HA 0.205 4.675 4.470 -0.000 0.000 0.228 139 S C 0.297 174.590 174.600 -0.512 0.000 1.005 139 S CA 0.742 58.701 58.200 -0.402 0.000 0.942 139 S CB -0.450 62.423 63.200 -0.544 0.000 0.776 139 S HN 0.772 nan 8.310 nan 0.000 0.514 140 H N -0.838 118.153 119.070 -0.131 0.000 2.996 140 H HA 0.694 5.250 4.556 -0.000 0.000 0.368 140 H C -1.369 173.870 175.328 -0.148 0.000 1.185 140 H CA -0.670 55.310 56.048 -0.114 0.000 1.160 140 H CB 1.685 31.382 29.762 -0.108 0.000 1.820 140 H HN 0.222 nan 8.280 nan 0.000 0.547 141 I N 1.800 122.328 120.570 -0.071 0.000 2.689 141 I HA 0.481 4.651 4.170 -0.000 0.000 0.299 141 I C -1.126 174.839 176.117 -0.254 0.000 1.059 141 I CA -1.070 60.110 61.300 -0.200 0.000 1.055 141 I CB 1.528 39.355 38.000 -0.287 0.000 1.243 141 I HN 0.353 nan 8.210 nan 0.000 0.425 142 V N 7.751 127.512 119.914 -0.255 0.000 2.333 142 V HA 0.345 4.465 4.120 -0.000 0.000 0.274 142 V C 0.045 175.981 176.094 -0.263 0.000 1.028 142 V CA -0.488 61.673 62.300 -0.232 0.000 0.851 142 V CB 1.050 32.761 31.823 -0.188 0.000 1.000 142 V HN 0.476 nan 8.190 nan 0.000 0.456 143 L N 4.151 125.173 121.223 -0.335 0.000 2.312 143 L HA 0.470 4.809 4.340 -0.000 0.000 0.281 143 L C 0.274 177.097 176.870 -0.079 0.000 1.070 143 L CA -0.649 54.011 54.840 -0.301 0.000 0.805 143 L CB 0.923 42.672 42.059 -0.517 0.000 1.174 143 L HN 0.501 nan 8.230 nan 0.000 0.434 144 D N 4.210 124.650 120.400 0.066 0.000 2.368 144 D HA 0.047 4.687 4.640 -0.000 0.000 0.240 144 D C -1.337 174.965 176.300 0.004 0.000 1.169 144 D CA -1.376 52.641 54.000 0.027 0.000 0.906 144 D CB 0.853 41.677 40.800 0.040 0.000 1.187 144 D HN 0.312 nan 8.370 nan 0.000 0.435 145 P HA -0.135 nan 4.420 nan 0.000 0.219 145 P C 0.513 177.819 177.300 0.010 0.000 1.146 145 P CA 1.161 64.259 63.100 -0.003 0.000 0.808 145 P CB 0.361 32.060 31.700 -0.002 0.000 0.779 146 E N -0.940 119.269 120.200 0.014 0.000 2.482 146 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 146 E C 0.392 177.012 176.600 0.033 0.000 1.047 146 E CA 0.357 56.768 56.400 0.019 0.000 0.869 146 E CB -0.982 28.723 29.700 0.008 0.000 0.836 146 E HN 0.230 nan 8.360 nan 0.000 0.520 147 T N 2.057 116.640 114.554 0.049 0.000 2.928 147 T HA 0.015 4.365 4.350 -0.000 0.000 0.305 147 T C -0.080 174.666 174.700 0.078 0.000 1.035 147 T CA -0.098 62.053 62.100 0.086 0.000 1.145 147 T CB 0.433 69.357 68.868 0.093 0.000 0.963 147 T HN -0.032 nan 8.240 nan 0.000 0.545 148 D N 2.799 123.246 120.400 0.079 0.000 2.325 148 D HA 0.352 4.992 4.640 -0.000 0.000 0.251 148 D C -0.212 176.178 176.300 0.150 0.000 1.196 148 D CA -0.038 54.017 54.000 0.091 0.000 0.866 148 D CB 1.047 41.881 40.800 0.056 0.000 1.101 148 D HN 0.143 nan 8.370 nan 0.000 0.476 149 V N 2.825 122.867 119.914 0.213 0.000 2.864 149 V HA 0.458 4.578 4.120 -0.000 0.000 0.314 149 V C -0.417 175.872 176.094 0.324 0.000 1.073 149 V CA -0.913 61.564 62.300 0.295 0.000 0.956 149 V CB 2.387 34.325 31.823 0.191 0.000 1.023 149 V HN 0.279 nan 8.190 nan 0.000 0.435 150 L N 3.486 124.927 121.223 0.363 0.000 2.406 150 L HA 0.543 4.883 4.340 -0.000 0.000 0.272 150 L C -0.165 176.802 176.870 0.163 0.000 0.980 150 L CA -0.325 54.646 54.840 0.218 0.000 0.831 150 L CB 1.636 43.775 42.059 0.133 0.000 1.253 150 L HN 0.559 nan 8.230 nan 0.000 0.406 151 K N 3.266 123.730 120.400 0.107 0.000 2.382 151 K HA 0.530 4.850 4.320 -0.000 0.000 0.275 151 K C -0.321 176.316 176.600 0.061 0.000 1.009 151 K CA -0.131 56.206 56.287 0.084 0.000 0.970 151 K CB 1.109 33.644 32.500 0.060 0.000 0.934 151 K HN 0.539 nan 8.250 nan 0.000 0.479 152 V N -1.475 118.475 119.914 0.060 0.000 3.145 152 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 152 V C -0.381 175.734 176.094 0.034 0.000 1.238 152 V CA -0.797 61.530 62.300 0.044 0.000 1.066 152 V CB 1.707 33.559 31.823 0.049 0.000 1.144 152 V HN 0.884 nan 8.190 nan 0.000 0.465 153 S N -1.515 114.200 115.700 0.025 0.000 2.745 153 S HA 0.525 4.995 4.470 -0.000 0.000 0.306 153 S C 0.354 174.951 174.600 -0.004 0.000 1.137 153 S CA -0.210 57.998 58.200 0.013 0.000 0.900 153 S CB 1.688 64.897 63.200 0.015 0.000 1.176 153 S HN 0.783 nan 8.310 nan 0.000 0.520 154 E N 0.095 120.289 120.200 -0.010 0.000 2.478 154 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 154 E C 1.047 177.622 176.600 -0.041 0.000 1.046 154 E CA 0.406 56.790 56.400 -0.027 0.000 0.870 154 E CB -0.101 29.587 29.700 -0.021 0.000 0.818 154 E HN 0.488 nan 8.360 nan 0.000 0.527 155 K N 0.647 121.033 120.400 -0.023 0.000 2.459 155 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 155 K C 0.029 176.600 176.600 -0.048 0.000 1.030 155 K CA 0.299 56.575 56.287 -0.018 0.000 1.026 155 K CB 0.358 32.870 32.500 0.020 0.000 0.809 155 K HN 0.064 nan 8.250 nan 0.000 0.504 156 D N 1.309 121.657 120.400 -0.087 0.000 2.225 156 D HA 0.019 4.659 4.640 -0.000 0.000 0.249 156 D C -0.698 175.308 176.300 -0.490 0.000 1.052 156 D CA -0.108 53.753 54.000 -0.231 0.000 0.909 156 D CB 1.355 42.143 40.800 -0.021 0.000 1.186 156 D HN -0.028 nan 8.370 nan 0.000 0.431 157 D N 2.296 122.059 120.400 -1.062 0.000 2.380 157 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 157 D C 1.198 177.295 176.300 -0.339 0.000 1.154 157 D CA -0.328 53.279 54.000 -0.654 0.000 0.859 157 D CB 0.785 41.147 40.800 -0.730 0.000 1.045 157 D HN 0.278 nan 8.370 nan 0.000 0.495 158 L N 2.620 123.735 121.223 -0.180 0.000 2.217 158 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 158 L C 1.452 178.294 176.870 -0.047 0.000 1.107 158 L CA 0.629 55.420 54.840 -0.082 0.000 0.783 158 L CB -0.102 41.925 42.059 -0.053 0.000 0.919 158 L HN 0.319 nan 8.230 nan 0.000 0.442 159 D N 0.078 120.448 120.400 -0.050 0.000 2.097 159 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 159 D C 2.339 178.655 176.300 0.026 0.000 0.989 159 D CA 1.015 55.010 54.000 -0.009 0.000 0.827 159 D CB -0.088 40.705 40.800 -0.012 0.000 0.966 159 D HN 0.047 nan 8.370 nan 0.000 0.456 160 V N 0.895 120.828 119.914 0.033 0.000 2.358 160 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 160 V C 2.623 178.824 176.094 0.177 0.000 1.047 160 V CA 1.046 63.426 62.300 0.134 0.000 1.035 160 V CB -0.434 31.513 31.823 0.206 0.000 0.658 160 V HN 0.207 nan 8.190 nan 0.000 0.452 161 L N 0.027 121.328 121.223 0.130 0.000 2.046 161 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 161 L C 2.773 179.660 176.870 0.029 0.000 1.077 161 L CA 1.563 56.469 54.840 0.109 0.000 0.747 161 L CB -0.841 41.264 42.059 0.077 0.000 0.896 161 L HN 0.375 nan 8.230 nan 0.000 0.432 162 A N 0.050 122.863 122.820 -0.013 0.000 1.865 162 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 162 A C 2.361 179.917 177.584 -0.045 0.000 1.191 162 A CA 2.277 54.272 52.037 -0.071 0.000 0.623 162 A CB -0.683 18.280 19.000 -0.062 0.000 0.826 162 A HN 0.466 nan 8.150 nan 0.000 0.444 163 M N -0.180 119.430 119.600 0.018 0.000 2.106 163 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 163 M C 2.131 178.408 176.300 -0.037 0.000 1.068 163 M CA 2.132 57.458 55.300 0.045 0.000 1.100 163 M CB -0.275 32.420 32.600 0.158 0.000 1.351 163 M HN 0.399 nan 8.290 nan 0.000 0.404 164 A N -0.141 122.670 122.820 -0.014 0.000 2.125 164 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 164 A C 1.951 179.375 177.584 -0.266 0.000 1.156 164 A CA 1.610 53.478 52.037 -0.282 0.000 0.671 164 A CB -0.658 18.361 19.000 0.031 0.000 0.794 164 A HN 0.664 nan 8.150 nan 0.000 0.459 165 M N -0.251 119.284 119.600 -0.109 0.000 2.254 165 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 165 M C 2.061 178.338 176.300 -0.038 0.000 1.066 165 M CA 1.904 57.186 55.300 -0.029 0.000 1.123 165 M CB -0.528 32.034 32.600 -0.063 0.000 1.388 165 M HN 0.756 nan 8.290 nan 0.000 0.425 166 C N -2.312 116.945 119.300 -0.071 0.000 4.187 166 C HA 0.231 4.691 4.460 -0.000 0.000 0.266 166 C C 2.743 177.668 174.990 -0.108 0.000 1.649 166 C CA 0.450 59.450 59.018 -0.030 0.000 1.571 166 C CB -1.070 26.708 27.740 0.064 0.000 1.894 166 C HN 0.537 nan 8.230 nan 0.000 0.672 167 S N 1.921 117.532 115.700 -0.149 0.000 2.383 167 S HA 0.021 4.491 4.470 -0.000 0.000 0.229 167 S C 2.005 176.408 174.600 -0.328 0.000 1.030 167 S CA 1.854 59.957 58.200 -0.161 0.000 1.002 167 S CB -1.542 61.617 63.200 -0.068 0.000 0.829 167 S HN 0.966 nan 8.310 nan 0.000 0.467 168 G N 1.516 109.863 108.800 -0.754 0.000 2.404 168 G HA2 0.108 4.068 3.960 -0.000 0.000 0.215 168 G HA3 0.108 4.068 3.960 -0.000 0.000 0.215 168 G C 1.668 176.421 174.900 -0.246 0.000 1.174 168 G CA 0.782 45.290 45.100 -0.986 0.000 0.780 168 G HN 0.782 nan 8.290 nan 0.000 0.537 169 A N 0.081 122.819 122.820 -0.135 0.000 1.968 169 A HA 0.074 4.393 4.320 -0.000 0.000 0.217 169 A C 2.506 180.131 177.584 0.068 0.000 1.169 169 A CA 2.252 54.324 52.037 0.058 0.000 0.638 169 A CB -0.737 18.323 19.000 0.101 0.000 0.812 169 A HN 0.281 nan 8.150 nan 0.000 0.446 170 T N 0.429 114.977 114.554 -0.010 0.000 2.708 170 T HA -0.036 4.313 4.350 -0.000 0.000 0.266 170 T C 2.258 176.967 174.700 0.015 0.000 1.037 170 T CA 1.565 63.650 62.100 -0.025 0.000 1.146 170 T CB -0.457 68.369 68.868 -0.070 0.000 0.865 170 T HN 0.584 nan 8.240 nan 0.000 0.435 171 A N 0.641 123.499 122.820 0.064 0.000 1.883 171 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 171 A C 2.105 179.840 177.584 0.251 0.000 1.186 171 A CA 1.805 53.954 52.037 0.187 0.000 0.624 171 A CB -1.132 18.003 19.000 0.226 0.000 0.822 171 A HN 0.595 nan 8.150 nan 0.000 0.444 172 Y N -0.293 120.077 120.300 0.116 0.000 2.145 172 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 172 Y C 2.345 178.319 175.900 0.124 0.000 1.145 172 Y CA 2.299 60.472 58.100 0.121 0.000 1.148 172 Y CB -0.761 37.738 38.460 0.066 0.000 0.981 172 Y HN 0.632 nan 8.280 nan 0.000 0.507 173 H N -0.636 118.263 119.070 -0.284 0.000 2.353 173 H HA -0.232 4.324 4.556 -0.000 0.000 0.298 173 H C 2.187 177.342 175.328 -0.288 0.000 1.103 173 H CA 1.030 56.705 56.048 -0.622 0.000 1.293 173 H CB -0.064 29.194 29.762 -0.841 0.000 1.372 173 H HN 0.483 nan 8.280 nan 0.000 0.501 174 A N 0.360 123.121 122.820 -0.097 0.000 1.908 174 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 174 A C 2.112 179.725 177.584 0.049 0.000 1.181 174 A CA 1.486 53.499 52.037 -0.040 0.000 0.627 174 A CB -0.957 18.038 19.000 -0.008 0.000 0.818 174 A HN 0.472 nan 8.150 nan 0.000 0.445 175 F N -0.372 119.524 119.950 -0.089 0.000 2.234 175 F HA -0.048 4.479 4.527 -0.000 0.000 0.296 175 F C 2.024 177.729 175.800 -0.158 0.000 1.089 175 F CA 1.400 59.265 58.000 -0.224 0.000 1.343 175 F CB -0.386 38.315 39.000 -0.498 0.000 1.040 175 F HN 0.277 nan 8.300 nan 0.000 0.498 176 D N 0.117 120.393 120.400 -0.207 0.000 2.221 176 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 176 D C 1.948 178.315 176.300 0.112 0.000 0.982 176 D CA 1.064 55.011 54.000 -0.088 0.000 0.857 176 D CB 0.007 40.754 40.800 -0.087 0.000 0.934 176 D HN 0.072 nan 8.370 nan 0.000 0.475 177 E N -0.663 119.629 120.200 0.153 0.000 2.347 177 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 177 E C 0.035 176.637 176.600 0.003 0.000 1.008 177 E CA 0.123 56.649 56.400 0.210 0.000 0.852 177 E CB -0.322 29.591 29.700 0.356 0.000 0.783 177 E HN 0.457 nan 8.360 nan 0.000 0.505 178 Y N 3.382 123.468 120.300 -0.357 0.000 2.569 178 Y HA 0.029 4.579 4.550 -0.000 0.000 0.332 178 Y C -1.441 174.227 175.900 -0.387 0.000 1.120 178 Y CA -2.135 55.511 58.100 -0.757 0.000 1.416 178 Y CB 0.904 38.973 38.460 -0.652 0.000 1.210 178 Y HN -0.094 nan 8.280 nan 0.000 0.528 179 P HA 0.049 nan 4.420 nan 0.000 0.253 179 P C -0.803 176.212 177.300 -0.474 0.000 1.260 179 P CA 0.686 63.544 63.100 -0.404 0.000 0.800 179 P CB 0.525 32.090 31.700 -0.225 0.000 1.162 180 E N -0.615 119.102 120.200 -0.805 0.000 2.423 180 E HA 0.353 4.703 4.350 -0.000 0.000 0.269 180 E C -0.266 176.125 176.600 -0.347 0.000 0.948 180 E CA -0.918 55.167 56.400 -0.525 0.000 0.802 180 E CB 1.575 30.919 29.700 -0.593 0.000 1.339 180 E HN -0.109 nan 8.360 nan 0.000 0.445 181 S N -0.274 115.328 115.700 -0.163 0.000 2.584 181 S HA 0.108 4.578 4.470 -0.000 0.000 0.270 181 S C 0.300 174.846 174.600 -0.091 0.000 1.346 181 S CA -0.202 57.972 58.200 -0.043 0.000 1.018 181 S CB 0.170 63.380 63.200 0.017 0.000 0.899 181 S HN 0.481 nan 8.310 nan 0.000 0.542 182 F N 1.043 121.055 119.950 0.104 0.000 2.797 182 F HA 0.347 4.874 4.527 -0.000 0.000 0.302 182 F C 1.687 177.508 175.800 0.035 0.000 1.130 182 F CA 0.321 58.356 58.000 0.058 0.000 1.387 182 F CB -0.592 38.388 39.000 -0.033 0.000 1.107 182 F HN 0.745 nan 8.300 nan 0.000 0.577 183 A N 0.235 123.139 122.820 0.140 0.000 2.520 183 A HA 0.394 4.714 4.320 -0.000 0.000 0.245 183 A C 1.583 179.211 177.584 0.072 0.000 1.072 183 A CA 0.632 52.723 52.037 0.090 0.000 0.761 183 A CB -0.733 18.301 19.000 0.058 0.000 1.004 183 A HN 0.864 nan 8.150 nan 0.000 0.499 184 G N 1.647 110.489 108.800 0.069 0.000 2.168 184 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.263 184 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.263 184 G C 0.249 175.194 174.900 0.076 0.000 0.977 184 G CA 0.786 45.923 45.100 0.062 0.000 0.659 184 G HN 0.739 nan 8.290 nan 0.000 0.533 185 K N 0.448 120.907 120.400 0.100 0.000 2.118 185 K HA 0.633 4.953 4.320 -0.000 0.000 0.254 185 K C -0.140 176.526 176.600 0.110 0.000 0.961 185 K CA -0.339 56.011 56.287 0.106 0.000 0.876 185 K CB 1.467 34.029 32.500 0.104 0.000 1.077 185 K HN 0.071 nan 8.250 nan 0.000 0.440 186 T N 1.213 115.822 114.554 0.092 0.000 2.771 186 T HA 0.342 4.691 4.350 -0.000 0.000 0.281 186 T C -0.353 174.406 174.700 0.097 0.000 0.982 186 T CA -0.551 61.594 62.100 0.076 0.000 0.978 186 T CB 1.059 69.954 68.868 0.045 0.000 0.930 186 T HN 0.112 nan 8.240 nan 0.000 0.447 187 V N 4.503 124.483 119.914 0.110 0.000 2.417 187 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 187 V C -0.199 175.950 176.094 0.091 0.000 1.024 187 V CA -0.696 61.701 62.300 0.161 0.000 0.861 187 V CB 1.825 33.764 31.823 0.194 0.000 0.985 187 V HN 0.670 nan 8.190 nan 0.000 0.436 188 V N 6.612 126.558 119.914 0.054 0.000 2.417 188 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 188 V C -0.193 175.905 176.094 0.007 0.000 1.024 188 V CA -0.418 61.877 62.300 -0.009 0.000 0.861 188 V CB 1.767 33.534 31.823 -0.093 0.000 0.985 188 V HN 0.666 nan 8.190 nan 0.000 0.436 189 I N 4.567 125.159 120.570 0.035 0.000 2.362 189 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 189 I C -0.069 176.065 176.117 0.029 0.000 0.994 189 I CA -0.396 60.939 61.300 0.059 0.000 1.158 189 I CB 1.685 39.748 38.000 0.105 0.000 1.315 189 I HN 0.591 nan 8.210 nan 0.000 0.451 190 Q N 5.362 125.179 119.800 0.029 0.000 2.360 190 Q HA 0.605 4.945 4.340 -0.000 0.000 0.254 190 Q C 0.077 176.105 176.000 0.046 0.000 0.975 190 Q CA -0.520 55.300 55.803 0.029 0.000 0.912 190 Q CB 1.772 30.532 28.738 0.036 0.000 1.212 190 Q HN 0.915 nan 8.270 nan 0.000 0.452 191 G N 1.054 109.878 108.800 0.040 0.000 2.617 191 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 191 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 191 G C -0.610 174.321 174.900 0.051 0.000 1.214 191 G CA -0.408 44.720 45.100 0.046 0.000 0.796 191 G HN 0.655 nan 8.290 nan 0.000 0.654 192 A N 0.539 123.388 122.820 0.048 0.000 2.585 192 A HA 0.804 5.124 4.320 -0.000 0.000 0.281 192 A C 1.113 178.728 177.584 0.052 0.000 0.945 192 A CA 1.156 53.220 52.037 0.046 0.000 1.031 192 A CB -0.075 18.942 19.000 0.030 0.000 1.221 192 A HN 2.267 nan 8.150 nan 0.000 0.496 193 G N 0.095 108.934 108.800 0.065 0.000 2.535 193 G HA2 0.452 4.412 3.960 -0.000 0.000 0.282 193 G HA3 0.452 4.412 3.960 -0.000 0.000 0.282 193 G C -1.213 173.749 174.900 0.103 0.000 1.350 193 G CA -1.046 44.099 45.100 0.075 0.000 1.039 193 G HN 0.057 nan 8.290 nan 0.000 0.509 194 P HA -0.105 nan 4.420 nan 0.000 0.216 194 P C 2.064 179.530 177.300 0.276 0.000 1.150 194 P CA 0.413 63.641 63.100 0.213 0.000 0.837 194 P CB 0.103 31.926 31.700 0.205 0.000 0.786 195 L N -0.112 121.217 121.223 0.176 0.000 1.994 195 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 195 L C 2.327 179.313 176.870 0.193 0.000 1.071 195 L CA 2.518 57.454 54.840 0.160 0.000 0.745 195 L CB -1.648 40.470 42.059 0.098 0.000 0.892 195 L HN -0.034 nan 8.230 nan 0.000 0.431 196 G N -0.692 108.197 108.800 0.149 0.000 2.408 196 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 196 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 196 G C 1.598 176.571 174.900 0.122 0.000 1.150 196 G CA 1.009 46.190 45.100 0.136 0.000 0.776 196 G HN 0.429 nan 8.290 nan 0.000 0.542 197 L N -0.986 120.300 121.223 0.105 0.000 2.072 197 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 197 L C 2.628 179.490 176.870 -0.014 0.000 1.079 197 L CA 0.593 55.450 54.840 0.028 0.000 0.752 197 L CB -0.399 41.662 42.059 0.002 0.000 0.906 197 L HN 0.113 nan 8.230 nan 0.000 0.436 198 F N 0.500 120.455 119.950 0.009 0.000 2.161 198 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 198 F C 2.484 178.254 175.800 -0.050 0.000 1.089 198 F CA 1.567 59.559 58.000 -0.013 0.000 1.282 198 F CB -0.931 38.078 39.000 0.016 0.000 1.010 198 F HN 0.052 nan 8.300 nan 0.000 0.485 199 G N -0.285 108.634 108.800 0.198 0.000 2.469 199 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 199 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 199 G C 1.802 176.675 174.900 -0.045 0.000 1.150 199 G CA 1.288 46.485 45.100 0.162 0.000 0.763 199 G HN 0.266 nan 8.290 nan 0.000 0.561 200 V N 0.447 120.347 119.914 -0.024 0.000 2.255 200 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 200 V C 3.030 179.021 176.094 -0.171 0.000 1.051 200 V CA 1.680 63.932 62.300 -0.080 0.000 1.018 200 V CB -0.587 31.200 31.823 -0.061 0.000 0.641 200 V HN 0.259 nan 8.190 nan 0.000 0.445 201 V N -0.305 119.497 119.914 -0.187 0.000 2.358 201 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 201 V C 2.154 178.091 176.094 -0.262 0.000 1.047 201 V CA 2.086 64.258 62.300 -0.213 0.000 1.035 201 V CB -0.474 31.203 31.823 -0.243 0.000 0.658 201 V HN 0.437 nan 8.190 nan 0.000 0.452 202 I N 0.383 120.751 120.570 -0.336 0.000 2.202 202 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 202 I C 2.695 178.349 176.117 -0.772 0.000 1.091 202 I CA 1.426 62.423 61.300 -0.506 0.000 1.368 202 I CB -0.625 37.014 38.000 -0.602 0.000 1.058 202 I HN 0.266 nan 8.210 nan 0.000 0.410 203 A N 0.766 123.008 122.820 -0.962 0.000 1.892 203 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 203 A C 2.423 179.745 177.584 -0.437 0.000 1.188 203 A CA 1.563 53.115 52.037 -0.809 0.000 0.631 203 A CB -0.548 18.218 19.000 -0.390 0.000 0.822 203 A HN 0.250 nan 8.150 nan 0.000 0.447 204 R N -0.162 120.161 120.500 -0.295 0.000 2.081 204 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 204 R C 2.478 178.678 176.300 -0.167 0.000 1.131 204 R CA 1.635 57.626 56.100 -0.181 0.000 0.960 204 R CB -0.890 29.322 30.300 -0.146 0.000 0.856 204 R HN 0.558 nan 8.270 nan 0.000 0.436 205 S N 1.163 116.742 115.700 -0.202 0.000 2.402 205 S HA -0.006 4.464 4.470 -0.000 0.000 0.229 205 S C 1.904 176.430 174.600 -0.124 0.000 1.021 205 S CA 0.770 58.878 58.200 -0.152 0.000 0.974 205 S CB -0.036 63.069 63.200 -0.159 0.000 0.800 205 S HN 0.243 nan 8.310 nan 0.000 0.484 206 L N 0.359 121.474 121.223 -0.180 0.000 2.554 206 L HA 0.209 4.549 4.340 -0.000 0.000 0.226 206 L C 1.544 178.424 176.870 0.017 0.000 1.137 206 L CA 0.459 55.251 54.840 -0.081 0.000 0.863 206 L CB -0.286 41.672 42.059 -0.168 0.000 0.985 206 L HN 0.511 nan 8.230 nan 0.000 0.451 207 G N -0.056 108.727 108.800 -0.028 0.000 2.138 207 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 207 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 207 G C 0.359 175.298 174.900 0.065 0.000 0.998 207 G CA -0.219 44.897 45.100 0.027 0.000 0.668 207 G HN 0.422 nan 8.290 nan 0.000 0.516 208 A N -0.046 122.797 122.820 0.039 0.000 2.561 208 A HA 0.523 4.842 4.320 -0.000 0.000 0.234 208 A C 1.238 178.851 177.584 0.048 0.000 1.055 208 A CA 1.443 53.532 52.037 0.086 0.000 0.756 208 A CB 0.288 19.298 19.000 0.016 0.000 0.986 208 A HN 0.712 nan 8.150 nan 0.000 0.505 209 E N 1.430 121.669 120.200 0.066 0.000 2.046 209 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 209 E C -0.105 176.511 176.600 0.028 0.000 0.982 209 E CA 1.198 57.624 56.400 0.043 0.000 0.800 209 E CB 0.022 29.754 29.700 0.053 0.000 0.756 209 E HN 0.846 nan 8.360 nan 0.000 0.449 210 N N -0.775 117.945 118.700 0.034 0.000 2.249 210 N HA 0.354 5.094 4.740 -0.000 0.000 0.296 210 N C -1.888 173.634 175.510 0.021 0.000 1.051 210 N CA -0.629 52.432 53.050 0.019 0.000 0.815 210 N CB 2.847 41.345 38.487 0.017 0.000 1.487 210 N HN -0.185 nan 8.380 nan 0.000 0.475 211 V N 2.544 122.461 119.914 0.006 0.000 2.443 211 V HA 0.518 4.638 4.120 -0.000 0.000 0.293 211 V C -0.682 175.414 176.094 0.005 0.000 1.021 211 V CA -0.541 61.765 62.300 0.010 0.000 0.848 211 V CB 1.000 32.816 31.823 -0.011 0.000 0.998 211 V HN 0.570 nan 8.190 nan 0.000 0.424 212 I N 5.002 125.579 120.570 0.011 0.000 2.465 212 I HA 0.595 4.765 4.170 -0.000 0.000 0.291 212 I C -0.578 175.541 176.117 0.004 0.000 1.014 212 I CA -0.774 60.525 61.300 -0.001 0.000 1.093 212 I CB 2.255 40.248 38.000 -0.012 0.000 1.267 212 I HN 0.276 nan 8.210 nan 0.000 0.431 213 V N 6.940 126.854 119.914 0.001 0.000 2.495 213 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 213 V C -0.144 175.949 176.094 -0.001 0.000 1.031 213 V CA -0.523 61.782 62.300 0.007 0.000 0.871 213 V CB 1.929 33.759 31.823 0.011 0.000 0.988 213 V HN 0.470 nan 8.190 nan 0.000 0.432 214 I N 4.052 124.621 120.570 -0.001 0.000 2.406 214 I HA 0.856 5.026 4.170 -0.000 0.000 0.290 214 I C 0.207 176.328 176.117 0.006 0.000 0.999 214 I CA -0.185 61.112 61.300 -0.004 0.000 1.124 214 I CB 1.703 39.693 38.000 -0.016 0.000 1.289 214 I HN 0.804 nan 8.210 nan 0.000 0.441 215 A N 3.851 126.676 122.820 0.008 0.000 2.524 215 A HA 0.779 5.099 4.320 -0.000 0.000 0.303 215 A C 0.228 177.819 177.584 0.012 0.000 1.195 215 A CA -0.078 51.967 52.037 0.014 0.000 0.651 215 A CB 0.840 19.851 19.000 0.019 0.000 1.323 215 A HN 0.714 nan 8.150 nan 0.000 0.479 216 G N -0.496 108.313 108.800 0.015 0.000 3.228 216 G HA2 0.408 4.368 3.960 -0.000 0.000 0.245 216 G HA3 0.408 4.368 3.960 -0.000 0.000 0.245 216 G C 0.337 175.244 174.900 0.013 0.000 1.051 216 G CA 1.083 46.190 45.100 0.013 0.000 0.809 216 G HN 1.131 nan 8.290 nan 0.000 0.531 217 S N 1.039 116.747 115.700 0.014 0.000 2.422 217 S HA 0.496 4.966 4.470 -0.000 0.000 0.308 217 S C -1.172 173.434 174.600 0.010 0.000 1.097 217 S CA -1.437 56.771 58.200 0.014 0.000 1.099 217 S CB 1.901 65.112 63.200 0.018 0.000 0.976 217 S HN -0.075 nan 8.310 nan 0.000 0.471 218 P HA -0.096 nan 4.420 nan 0.000 0.216 218 P C 0.720 178.022 177.300 0.004 0.000 1.153 218 P CA 1.473 64.575 63.100 0.004 0.000 0.858 218 P CB -0.026 31.676 31.700 0.004 0.000 0.789 219 N N -0.879 117.825 118.700 0.006 0.000 2.216 219 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 219 N C 1.868 177.381 175.510 0.005 0.000 1.017 219 N CA 0.528 53.581 53.050 0.005 0.000 0.861 219 N CB -0.229 38.263 38.487 0.009 0.000 0.986 219 N HN 0.093 nan 8.380 nan 0.000 0.428 220 R N 0.819 121.325 120.500 0.011 0.000 2.092 220 R HA 0.004 4.344 4.340 -0.000 0.000 0.231 220 R C 2.099 178.402 176.300 0.005 0.000 1.119 220 R CA 0.777 56.884 56.100 0.012 0.000 0.970 220 R CB -0.285 30.027 30.300 0.020 0.000 0.864 220 R HN 0.233 nan 8.270 nan 0.000 0.440 221 L N 0.654 121.880 121.223 0.004 0.000 2.093 221 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 221 L C 2.470 179.336 176.870 -0.006 0.000 1.085 221 L CA 1.013 55.853 54.840 -0.000 0.000 0.755 221 L CB -0.346 41.713 42.059 0.001 0.000 0.904 221 L HN 0.040 nan 8.230 nan 0.000 0.435 222 K N 0.788 121.184 120.400 -0.007 0.000 2.063 222 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 222 K C 1.947 178.537 176.600 -0.017 0.000 1.048 222 K CA 1.560 57.840 56.287 -0.011 0.000 0.928 222 K CB -0.625 31.870 32.500 -0.010 0.000 0.713 222 K HN 0.034 nan 8.250 nan 0.000 0.442 223 L N 0.600 121.814 121.223 -0.016 0.000 2.042 223 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 223 L C 2.145 178.996 176.870 -0.032 0.000 1.076 223 L CA 2.245 57.071 54.840 -0.024 0.000 0.749 223 L CB -1.265 40.782 42.059 -0.019 0.000 0.893 223 L HN 0.259 nan 8.230 nan 0.000 0.432 224 A N -0.838 121.967 122.820 -0.024 0.000 1.908 224 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 224 A C 2.146 179.711 177.584 -0.032 0.000 1.181 224 A CA 1.996 54.017 52.037 -0.027 0.000 0.627 224 A CB -0.620 18.373 19.000 -0.012 0.000 0.818 224 A HN 0.634 nan 8.150 nan 0.000 0.445 225 E N -0.445 119.739 120.200 -0.026 0.000 2.072 225 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 225 E C 1.938 178.517 176.600 -0.034 0.000 0.985 225 E CA 1.201 57.584 56.400 -0.028 0.000 0.801 225 E CB -0.193 29.494 29.700 -0.022 0.000 0.750 225 E HN 0.733 nan 8.360 nan 0.000 0.452 226 E N 0.602 120.781 120.200 -0.035 0.000 2.204 226 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 226 E C 1.977 178.546 176.600 -0.052 0.000 0.990 226 E CA 0.949 57.325 56.400 -0.040 0.000 0.821 226 E CB -0.111 29.567 29.700 -0.037 0.000 0.750 226 E HN 0.465 nan 8.360 nan 0.000 0.477 227 I N -4.774 115.759 120.570 -0.062 0.000 3.928 227 I HA 0.403 4.572 4.170 -0.000 0.000 0.335 227 I C 1.054 177.121 176.117 -0.084 0.000 1.325 227 I CA 0.452 61.702 61.300 -0.083 0.000 1.107 227 I CB 0.825 38.760 38.000 -0.110 0.000 1.014 227 I HN 0.080 nan 8.210 nan 0.000 0.400 228 G N 1.309 110.070 108.800 -0.065 0.000 2.370 228 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.174 228 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.174 228 G C 0.384 175.254 174.900 -0.051 0.000 1.002 228 G CA -0.192 44.870 45.100 -0.063 0.000 0.730 228 G HN 0.707 nan 8.290 nan 0.000 0.497 229 A N 0.600 123.395 122.820 -0.042 0.000 2.477 229 A HA 0.535 4.855 4.320 -0.000 0.000 0.246 229 A C 1.114 178.683 177.584 -0.025 0.000 1.078 229 A CA 0.771 52.790 52.037 -0.029 0.000 0.770 229 A CB 0.319 19.306 19.000 -0.021 0.000 1.011 229 A HN 0.162 nan 8.150 nan 0.000 0.494 230 D N 0.002 120.389 120.400 -0.020 0.000 2.249 230 D HA 0.090 4.730 4.640 -0.000 0.000 0.205 230 D C -0.066 176.224 176.300 -0.017 0.000 0.962 230 D CA 1.161 55.150 54.000 -0.018 0.000 0.860 230 D CB 0.186 40.977 40.800 -0.014 0.000 0.955 230 D HN 0.353 nan 8.370 nan 0.000 0.505 231 L N 0.204 121.418 121.223 -0.015 0.000 2.513 231 L HA 0.279 4.619 4.340 -0.000 0.000 0.261 231 L C -1.035 175.827 176.870 -0.013 0.000 0.945 231 L CA -0.378 54.453 54.840 -0.015 0.000 0.848 231 L CB 2.158 44.206 42.059 -0.018 0.000 1.334 231 L HN -0.129 nan 8.230 nan 0.000 0.407 232 T N 2.425 116.972 114.554 -0.013 0.000 2.885 232 T HA 0.829 5.179 4.350 -0.000 0.000 0.285 232 T C -0.719 173.974 174.700 -0.010 0.000 1.019 232 T CA -0.703 61.391 62.100 -0.010 0.000 1.010 232 T CB 1.490 70.353 68.868 -0.008 0.000 1.022 232 T HN 0.575 nan 8.240 nan 0.000 0.466 233 L N 2.794 124.012 121.223 -0.009 0.000 2.406 233 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 233 L C -0.397 176.469 176.870 -0.006 0.000 0.980 233 L CA -0.985 53.849 54.840 -0.010 0.000 0.831 233 L CB 1.959 44.009 42.059 -0.016 0.000 1.253 233 L HN 0.701 nan 8.230 nan 0.000 0.406 234 N N 3.003 121.700 118.700 -0.004 0.000 2.422 234 N HA 0.256 4.995 4.740 -0.000 0.000 0.266 234 N C 0.719 176.228 175.510 -0.001 0.000 1.007 234 N CA -0.346 52.704 53.050 -0.001 0.000 0.941 234 N CB 1.692 40.179 38.487 0.000 0.000 1.115 234 N HN 0.571 nan 8.380 nan 0.000 0.492 235 R N 2.237 122.738 120.500 0.002 0.000 2.193 235 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 235 R C 1.622 177.924 176.300 0.004 0.000 1.110 235 R CA 0.787 56.889 56.100 0.002 0.000 0.988 235 R CB 0.137 30.441 30.300 0.005 0.000 0.871 235 R HN 0.582 nan 8.270 nan 0.000 0.458 236 R N 1.127 121.629 120.500 0.005 0.000 2.153 236 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 236 R C 1.098 177.400 176.300 0.003 0.000 1.072 236 R CA 1.145 57.248 56.100 0.005 0.000 0.990 236 R CB 0.284 30.587 30.300 0.006 0.000 0.889 236 R HN 0.213 nan 8.270 nan 0.000 0.452 237 E N -0.467 119.733 120.200 0.001 0.000 2.364 237 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 237 E C -0.171 176.428 176.600 -0.002 0.000 0.990 237 E CA 0.665 57.065 56.400 -0.000 0.000 0.886 237 E CB 0.997 30.697 29.700 -0.001 0.000 0.866 237 E HN 0.295 nan 8.360 nan 0.000 0.493 238 T N -0.956 113.596 114.554 -0.003 0.000 2.887 238 T HA 0.461 4.810 4.350 -0.000 0.000 0.288 238 T C 0.100 174.798 174.700 -0.003 0.000 1.021 238 T CA -0.977 61.120 62.100 -0.004 0.000 1.000 238 T CB 1.896 70.760 68.868 -0.008 0.000 1.034 238 T HN -0.016 nan 8.240 nan 0.000 0.467 239 S N 1.227 116.925 115.700 -0.004 0.000 2.617 239 S HA 0.308 4.778 4.470 -0.000 0.000 0.269 239 S C 1.493 176.089 174.600 -0.006 0.000 1.292 239 S CA -0.329 57.870 58.200 -0.002 0.000 1.010 239 S CB 1.166 64.366 63.200 -0.001 0.000 0.944 239 S HN 0.900 nan 8.310 nan 0.000 0.536 240 V N 1.502 121.413 119.914 -0.005 0.000 2.392 240 V HA -0.189 3.930 4.120 -0.000 0.000 0.249 240 V C 2.204 178.290 176.094 -0.013 0.000 1.059 240 V CA 2.606 64.900 62.300 -0.010 0.000 1.051 240 V CB -1.128 30.693 31.823 -0.004 0.000 0.658 240 V HN 0.967 nan 8.190 nan 0.000 0.455 241 E N 0.048 120.245 120.200 -0.007 0.000 2.072 241 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 241 E C 2.156 178.749 176.600 -0.011 0.000 0.985 241 E CA 1.607 58.003 56.400 -0.007 0.000 0.801 241 E CB -0.253 29.446 29.700 -0.001 0.000 0.750 241 E HN 0.726 nan 8.360 nan 0.000 0.452 242 E N 0.465 120.659 120.200 -0.011 0.000 2.077 242 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 242 E C 2.123 178.712 176.600 -0.019 0.000 0.989 242 E CA 0.854 57.246 56.400 -0.013 0.000 0.800 242 E CB -0.044 29.649 29.700 -0.011 0.000 0.746 242 E HN 0.153 nan 8.360 nan 0.000 0.452 243 R N 0.360 120.848 120.500 -0.021 0.000 2.073 243 R HA -0.099 4.240 4.340 -0.000 0.000 0.234 243 R C 2.479 178.757 176.300 -0.037 0.000 1.134 243 R CA 1.172 57.255 56.100 -0.029 0.000 0.952 243 R CB -0.264 30.017 30.300 -0.031 0.000 0.850 243 R HN 0.046 nan 8.270 nan 0.000 0.433 244 R N 1.456 121.934 120.500 -0.036 0.000 2.081 244 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 244 R C 2.212 178.491 176.300 -0.035 0.000 1.131 244 R CA 1.843 57.919 56.100 -0.041 0.000 0.960 244 R CB -0.057 30.223 30.300 -0.035 0.000 0.856 244 R HN 0.007 nan 8.270 nan 0.000 0.436 245 K N -0.166 120.218 120.400 -0.028 0.000 2.097 245 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 245 K C 1.817 178.397 176.600 -0.035 0.000 1.049 245 K CA 1.453 57.724 56.287 -0.027 0.000 0.933 245 K CB -0.134 32.354 32.500 -0.020 0.000 0.717 245 K HN 0.258 nan 8.250 nan 0.000 0.442 246 A N 0.731 123.530 122.820 -0.035 0.000 1.930 246 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 246 A C 2.069 179.625 177.584 -0.047 0.000 1.175 246 A CA 1.345 53.359 52.037 -0.039 0.000 0.627 246 A CB -0.436 18.544 19.000 -0.033 0.000 0.815 246 A HN 0.356 nan 8.150 nan 0.000 0.443 247 I N -0.775 119.766 120.570 -0.048 0.000 2.406 247 I HA -0.187 3.983 4.170 -0.000 0.000 0.249 247 I C 2.416 178.500 176.117 -0.055 0.000 1.122 247 I CA 0.703 61.971 61.300 -0.053 0.000 1.431 247 I CB -0.146 37.818 38.000 -0.059 0.000 1.087 247 I HN 0.229 nan 8.210 nan 0.000 0.424 248 M N -0.132 119.438 119.600 -0.051 0.000 2.132 248 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 248 M C 1.799 178.057 176.300 -0.071 0.000 1.065 248 M CA 1.625 56.898 55.300 -0.046 0.000 1.122 248 M CB -1.238 31.344 32.600 -0.030 0.000 1.365 248 M HN 0.147 nan 8.290 nan 0.000 0.411 249 D N 0.635 120.987 120.400 -0.079 0.000 2.104 249 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 249 D C 2.117 178.298 176.300 -0.198 0.000 0.994 249 D CA 1.242 55.172 54.000 -0.117 0.000 0.830 249 D CB -0.279 40.472 40.800 -0.083 0.000 0.959 249 D HN 0.365 nan 8.370 nan 0.000 0.452 250 I N 0.547 121.029 120.570 -0.146 0.000 2.394 250 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 250 I C 1.682 177.689 176.117 -0.183 0.000 1.136 250 I CA 1.330 62.539 61.300 -0.152 0.000 1.425 250 I CB -0.188 37.767 38.000 -0.075 0.000 1.079 250 I HN 0.054 nan 8.210 nan 0.000 0.425 251 T N -3.662 110.815 114.554 -0.128 0.000 3.176 251 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 251 T C 0.454 175.188 174.700 0.057 0.000 1.021 251 T CA -0.368 61.725 62.100 -0.011 0.000 0.905 251 T CB -0.281 68.593 68.868 0.010 0.000 1.057 251 T HN 0.306 nan 8.240 nan 0.000 0.558 252 H N 1.045 120.115 119.070 0.001 0.000 2.713 252 H HA -0.214 4.342 4.556 -0.000 0.000 0.311 252 H C 1.582 176.911 175.328 0.001 0.000 1.175 252 H CA 1.066 57.115 56.048 0.002 0.000 1.143 252 H CB -1.828 27.936 29.762 0.005 0.000 1.434 252 H HN 0.932 nan 8.280 nan 0.000 0.418 253 G N -0.671 108.154 108.800 0.041 0.000 2.176 253 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.253 253 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.253 253 G C 1.300 176.219 174.900 0.031 0.000 0.979 253 G CA 0.620 45.740 45.100 0.033 0.000 0.641 253 G HN 0.534 nan 8.290 nan 0.000 0.530 254 R N 0.230 120.754 120.500 0.041 0.000 2.075 254 R HA 0.454 4.794 4.340 -0.000 0.000 0.220 254 R C 1.491 177.795 176.300 0.007 0.000 1.118 254 R CA 1.156 57.275 56.100 0.032 0.000 0.986 254 R CB 0.063 30.393 30.300 0.049 0.000 0.884 254 R HN 1.506 nan 8.270 nan 0.000 0.439 255 G N -0.042 108.755 108.800 -0.005 0.000 2.479 255 G HA2 0.062 4.022 3.960 -0.000 0.000 0.686 255 G HA3 0.062 4.022 3.960 -0.000 0.000 0.686 255 G C -1.067 173.814 174.900 -0.032 0.000 1.295 255 G CA -0.608 44.471 45.100 -0.035 0.000 0.922 255 G HN 0.390 nan 8.290 nan 0.000 0.582 256 A N -0.397 122.382 122.820 -0.068 0.000 2.445 256 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 256 A C 1.173 178.738 177.584 -0.032 0.000 1.075 256 A CA 0.937 52.941 52.037 -0.056 0.000 0.777 256 A CB 0.229 19.165 19.000 -0.105 0.000 1.013 256 A HN 0.651 nan 8.150 nan 0.000 0.493 257 D N -0.170 120.244 120.400 0.024 0.000 2.183 257 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 257 D C -0.368 175.992 176.300 0.100 0.000 0.962 257 D CA 1.487 55.530 54.000 0.073 0.000 0.849 257 D CB 0.171 41.027 40.800 0.093 0.000 0.978 257 D HN 0.450 nan 8.370 nan 0.000 0.488 258 F N 0.796 120.668 119.950 -0.131 0.000 2.561 258 F HA 0.441 4.968 4.527 -0.000 0.000 0.313 258 F C -1.422 174.272 175.800 -0.177 0.000 1.126 258 F CA -0.877 57.018 58.000 -0.176 0.000 0.918 258 F CB 1.483 40.290 39.000 -0.322 0.000 1.199 258 F HN -0.337 nan 8.300 nan 0.000 0.444 259 I N 6.575 126.746 120.570 -0.666 0.000 2.509 259 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 259 I C -1.501 174.242 176.117 -0.624 0.000 1.020 259 I CA -1.203 59.750 61.300 -0.578 0.000 1.088 259 I CB 2.101 39.571 38.000 -0.883 0.000 1.267 259 I HN 0.459 nan 8.210 nan 0.000 0.430 260 L N 5.897 126.973 121.223 -0.245 0.000 2.287 260 L HA 0.415 4.755 4.340 -0.000 0.000 0.287 260 L C -0.074 176.826 176.870 0.050 0.000 1.022 260 L CA -0.024 54.758 54.840 -0.096 0.000 0.814 260 L CB 1.269 43.351 42.059 0.039 0.000 1.217 260 L HN 0.506 nan 8.230 nan 0.000 0.420 261 E N 4.692 124.954 120.200 0.103 0.000 2.152 261 E HA 0.449 4.799 4.350 -0.000 0.000 0.285 261 E C -0.776 175.853 176.600 0.049 0.000 1.043 261 E CA 0.058 56.516 56.400 0.097 0.000 0.839 261 E CB 1.399 31.118 29.700 0.032 0.000 1.069 261 E HN 0.748 nan 8.360 nan 0.000 0.399 262 A N 3.514 126.370 122.820 0.060 0.000 2.663 262 A HA 0.115 4.435 4.320 -0.000 0.000 0.273 262 A C 0.899 178.518 177.584 0.060 0.000 0.932 262 A CA 0.135 52.209 52.037 0.062 0.000 1.055 262 A CB -0.097 18.953 19.000 0.083 0.000 1.206 262 A HN 0.598 nan 8.150 nan 0.000 0.485 263 T N -4.940 109.646 114.554 0.053 0.000 3.040 263 T HA 0.391 4.741 4.350 -0.000 0.000 0.252 263 T C 1.625 176.358 174.700 0.055 0.000 1.064 263 T CA 1.194 63.325 62.100 0.052 0.000 1.110 263 T CB 0.105 69.001 68.868 0.047 0.000 0.921 263 T HN 1.751 nan 8.240 nan 0.000 0.480 264 G N 1.031 109.862 108.800 0.051 0.000 2.176 264 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.253 264 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.253 264 G C -0.262 174.669 174.900 0.052 0.000 0.979 264 G CA 0.204 45.337 45.100 0.056 0.000 0.641 264 G HN 0.700 nan 8.290 nan 0.000 0.530 265 D N 0.084 120.512 120.400 0.047 0.000 2.408 265 D HA 0.600 5.240 4.640 -0.000 0.000 0.243 265 D C 1.464 177.790 176.300 0.043 0.000 1.075 265 D CA 0.092 54.120 54.000 0.045 0.000 0.832 265 D CB 1.445 42.273 40.800 0.046 0.000 1.162 265 D HN -0.045 nan 8.370 nan 0.000 0.515 266 S N 2.768 118.493 115.700 0.043 0.000 2.402 266 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 266 S C 1.682 176.322 174.600 0.066 0.000 1.030 266 S CA 1.113 59.343 58.200 0.049 0.000 1.003 266 S CB 0.051 63.282 63.200 0.052 0.000 0.813 266 S HN 0.538 nan 8.310 nan 0.000 0.477 267 R N 1.028 121.566 120.500 0.064 0.000 2.285 267 R HA 0.100 4.440 4.340 -0.000 0.000 0.213 267 R C 2.368 178.702 176.300 0.057 0.000 1.068 267 R CA 0.706 56.847 56.100 0.070 0.000 1.004 267 R CB -0.376 29.961 30.300 0.061 0.000 0.873 267 R HN 0.401 nan 8.270 nan 0.000 0.467 268 A N 1.085 123.937 122.820 0.052 0.000 1.978 268 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 268 A C 1.891 179.517 177.584 0.070 0.000 1.170 268 A CA 1.212 53.281 52.037 0.055 0.000 0.636 268 A CB -0.280 18.759 19.000 0.066 0.000 0.810 268 A HN 0.143 nan 8.150 nan 0.000 0.448 269 L N -0.347 120.918 121.223 0.070 0.000 2.191 269 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 269 L C 2.386 179.153 176.870 -0.172 0.000 1.103 269 L CA 1.175 56.055 54.840 0.066 0.000 0.769 269 L CB -0.601 41.525 42.059 0.111 0.000 0.908 269 L HN 0.398 nan 8.230 nan 0.000 0.438 270 L N -1.027 120.128 121.223 -0.114 0.000 2.017 270 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 270 L C 2.542 179.262 176.870 -0.250 0.000 1.073 270 L CA 1.718 56.457 54.840 -0.169 0.000 0.745 270 L CB -0.542 41.562 42.059 0.076 0.000 0.894 270 L HN 0.368 nan 8.230 nan 0.000 0.432 271 E N 0.297 120.417 120.200 -0.134 0.000 2.051 271 E HA -0.132 4.218 4.350 -0.000 0.000 0.189 271 E C 2.218 178.692 176.600 -0.211 0.000 0.979 271 E CA 0.985 57.306 56.400 -0.132 0.000 0.803 271 E CB -0.169 29.490 29.700 -0.069 0.000 0.761 271 E HN 0.362 nan 8.360 nan 0.000 0.451 272 G N 0.222 108.913 108.800 -0.183 0.000 2.442 272 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 272 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 272 G C 1.719 176.335 174.900 -0.474 0.000 1.141 272 G CA 0.952 45.854 45.100 -0.331 0.000 0.763 272 G HN 0.273 nan 8.290 nan 0.000 0.554 273 S N 0.658 116.095 115.700 -0.439 0.000 2.399 273 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 273 S C 2.028 176.295 174.600 -0.556 0.000 1.022 273 S CA 1.059 58.883 58.200 -0.628 0.000 0.983 273 S CB -0.098 62.176 63.200 -1.544 0.000 0.803 273 S HN 0.402 nan 8.310 nan 0.000 0.480 274 E N 0.747 120.671 120.200 -0.460 0.000 2.481 274 E HA 0.141 4.491 4.350 -0.000 0.000 0.195 274 E C 1.424 177.922 176.600 -0.170 0.000 1.047 274 E CA 0.242 56.509 56.400 -0.222 0.000 0.867 274 E CB -0.037 29.595 29.700 -0.113 0.000 0.858 274 E HN 0.495 nan 8.360 nan 0.000 0.513 275 L N 0.167 121.252 121.223 -0.230 0.000 2.554 275 L HA 0.130 4.470 4.340 -0.000 0.000 0.225 275 L C 0.753 177.501 176.870 -0.203 0.000 1.104 275 L CA -0.267 54.456 54.840 -0.195 0.000 0.866 275 L CB 0.227 42.154 42.059 -0.220 0.000 1.047 275 L HN 0.039 nan 8.230 nan 0.000 0.468 276 L N 1.756 122.829 121.223 -0.250 0.000 2.331 276 L HA 0.201 4.541 4.340 -0.000 0.000 0.278 276 L C 0.850 177.654 176.870 -0.110 0.000 1.106 276 L CA -0.049 54.654 54.840 -0.228 0.000 0.824 276 L CB 0.698 42.571 42.059 -0.310 0.000 1.142 276 L HN 0.189 nan 8.230 nan 0.000 0.443 277 R N 4.287 124.746 120.500 -0.067 0.000 2.738 277 R HA 0.247 4.587 4.340 -0.000 0.000 0.268 277 R C -0.424 175.878 176.300 0.003 0.000 1.062 277 R CA -0.365 55.724 56.100 -0.017 0.000 1.158 277 R CB 0.264 30.569 30.300 0.009 0.000 1.046 277 R HN 0.539 nan 8.270 nan 0.000 0.493 278 R N 1.001 121.511 120.500 0.017 0.000 2.502 278 R HA 0.055 4.395 4.340 -0.000 0.000 0.292 278 R C 0.760 177.086 176.300 0.043 0.000 0.998 278 R CA 1.256 57.374 56.100 0.029 0.000 1.056 278 R CB 0.269 30.584 30.300 0.024 0.000 0.939 278 R HN 1.040 nan 8.270 nan 0.000 0.411 279 G N 1.959 110.793 108.800 0.057 0.000 2.179 279 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 279 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 279 G C 0.542 175.508 174.900 0.110 0.000 0.977 279 G CA -0.150 44.997 45.100 0.078 0.000 0.641 279 G HN 0.895 nan 8.290 nan 0.000 0.533 280 G N -0.834 108.016 108.800 0.083 0.000 2.651 280 G HA2 0.543 4.503 3.960 -0.000 0.000 0.260 280 G HA3 0.543 4.503 3.960 -0.000 0.000 0.260 280 G C -0.615 174.369 174.900 0.141 0.000 1.216 280 G CA -0.268 44.893 45.100 0.101 0.000 0.913 280 G HN 0.775 nan 8.290 nan 0.000 0.535 281 F N 0.094 120.036 119.950 -0.013 0.000 2.507 281 F HA 0.502 5.029 4.527 -0.000 0.000 0.328 281 F C -1.540 174.070 175.800 -0.316 0.000 1.136 281 F CA -1.193 56.793 58.000 -0.023 0.000 0.930 281 F CB 1.926 41.106 39.000 0.300 0.000 1.166 281 F HN 0.352 nan 8.300 nan 0.000 0.436 282 Y N 4.670 124.591 120.300 -0.632 0.000 2.388 282 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 282 Y C -0.565 174.976 175.900 -0.598 0.000 0.963 282 Y CA -1.328 56.338 58.100 -0.723 0.000 1.240 282 Y CB 1.227 39.053 38.460 -1.057 0.000 1.118 282 Y HN 0.428 nan 8.280 nan 0.000 0.484 283 S N 4.809 120.357 115.700 -0.254 0.000 2.452 283 S HA 0.449 4.919 4.470 -0.000 0.000 0.284 283 S C -0.584 173.922 174.600 -0.156 0.000 1.171 283 S CA -0.559 57.549 58.200 -0.153 0.000 1.064 283 S CB 0.580 63.738 63.200 -0.069 0.000 0.967 283 S HN 0.369 nan 8.310 nan 0.000 0.484 284 V N 3.593 123.399 119.914 -0.179 0.000 2.311 284 V HA 0.551 4.671 4.120 -0.000 0.000 0.275 284 V C 0.659 176.703 176.094 -0.084 0.000 1.022 284 V CA -0.346 61.851 62.300 -0.172 0.000 0.830 284 V CB 0.677 32.370 31.823 -0.217 0.000 1.012 284 V HN 1.010 nan 8.190 nan 0.000 0.452 285 A N 3.333 126.121 122.820 -0.054 0.000 2.498 285 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 285 A C 1.783 179.364 177.584 -0.006 0.000 1.225 285 A CA 0.704 52.720 52.037 -0.035 0.000 0.978 285 A CB 0.399 19.369 19.000 -0.049 0.000 1.142 285 A HN 0.782 nan 8.150 nan 0.000 0.552 286 G N -0.184 108.621 108.800 0.008 0.000 2.510 286 G HA2 0.282 4.242 3.960 -0.000 0.000 0.212 286 G HA3 0.282 4.242 3.960 -0.000 0.000 0.212 286 G C 0.520 175.439 174.900 0.032 0.000 1.151 286 G CA 0.597 45.712 45.100 0.026 0.000 0.817 286 G HN 0.211 nan 8.290 nan 0.000 0.534 287 V N 1.809 121.739 119.914 0.028 0.000 2.509 287 V HA 0.354 4.474 4.120 -0.000 0.000 0.297 287 V C 1.089 177.210 176.094 0.045 0.000 1.014 287 V CA 0.872 63.191 62.300 0.032 0.000 1.127 287 V CB 0.956 32.792 31.823 0.023 0.000 0.925 287 V HN 0.392 nan 8.190 nan 0.000 0.480 288 A N 4.857 127.693 122.820 0.026 0.000 2.551 288 A HA 0.616 4.936 4.320 -0.000 0.000 0.252 288 A C 0.209 177.769 177.584 -0.041 0.000 1.199 288 A CA 0.494 52.541 52.037 0.017 0.000 0.972 288 A CB 0.566 19.556 19.000 -0.016 0.000 1.153 288 A HN 1.191 nan 8.150 nan 0.000 0.559 289 V N -4.003 115.882 119.914 -0.048 0.000 3.087 289 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 289 V C -3.416 172.658 176.094 -0.033 0.000 1.187 289 V CA -2.534 59.721 62.300 -0.075 0.000 0.999 289 V CB 1.131 32.871 31.823 -0.139 0.000 1.049 289 V HN 0.028 nan 8.190 nan 0.000 0.431 290 P HA 0.372 nan 4.420 nan 0.000 0.264 290 P C -0.787 176.506 177.300 -0.012 0.000 1.193 290 P CA 0.341 63.425 63.100 -0.026 0.000 0.763 290 P CB 0.255 31.935 31.700 -0.033 0.000 0.810 291 Q N 0.912 120.710 119.800 -0.003 0.000 2.528 291 Q HA 0.307 4.647 4.340 -0.000 0.000 0.289 291 Q C -0.763 175.243 176.000 0.010 0.000 1.091 291 Q CA -1.097 54.712 55.803 0.009 0.000 0.797 291 Q CB 1.519 30.269 28.738 0.020 0.000 1.466 291 Q HN 0.389 nan 8.270 nan 0.000 0.436 292 D N 2.602 123.012 120.400 0.017 0.000 2.478 292 D HA 0.054 4.694 4.640 -0.000 0.000 0.234 292 D C -2.040 174.273 176.300 0.022 0.000 1.154 292 D CA -0.444 53.566 54.000 0.017 0.000 0.874 292 D CB 0.031 40.844 40.800 0.023 0.000 1.198 292 D HN 0.196 nan 8.370 nan 0.000 0.455 293 P HA 0.037 nan 4.420 nan 0.000 0.269 293 P C -0.324 177.008 177.300 0.053 0.000 1.209 293 P CA -0.393 62.723 63.100 0.028 0.000 0.776 293 P CB 0.539 32.247 31.700 0.014 0.000 0.876 294 V N -0.577 119.389 119.914 0.086 0.000 2.732 294 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 294 V C -2.323 173.861 176.094 0.151 0.000 1.053 294 V CA -2.452 59.924 62.300 0.126 0.000 0.957 294 V CB 0.796 32.719 31.823 0.168 0.000 1.018 294 V HN 0.407 nan 8.190 nan 0.000 0.452 295 P HA 0.352 nan 4.420 nan 0.000 0.281 295 P C -1.275 176.079 177.300 0.090 0.000 1.286 295 P CA 0.190 63.340 63.100 0.083 0.000 0.772 295 P CB 0.298 32.019 31.700 0.034 0.000 0.862 296 F N 3.590 123.477 119.950 -0.105 0.000 2.444 296 F HA 0.336 4.863 4.527 -0.000 0.000 0.342 296 F C 0.372 175.900 175.800 -0.453 0.000 1.121 296 F CA -0.937 56.952 58.000 -0.186 0.000 0.997 296 F CB 1.765 40.735 39.000 -0.051 0.000 1.130 296 F HN 0.084 nan 8.300 nan 0.000 0.454 297 K N 6.413 126.100 120.400 -1.189 0.000 2.219 297 K HA 0.225 4.544 4.320 -0.000 0.000 0.280 297 K C 0.774 177.111 176.600 -0.438 0.000 1.104 297 K CA -0.256 55.487 56.287 -0.906 0.000 0.925 297 K CB 1.226 32.877 32.500 -1.415 0.000 1.261 297 K HN 0.565 nan 8.250 nan 0.000 0.445 298 V N 2.193 122.122 119.914 0.025 0.000 2.295 298 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 298 V C 1.849 178.029 176.094 0.143 0.000 1.049 298 V CA 1.667 64.087 62.300 0.201 0.000 1.024 298 V CB -0.653 31.244 31.823 0.125 0.000 0.648 298 V HN 0.702 nan 8.190 nan 0.000 0.447 299 Y N 1.562 121.842 120.300 -0.034 0.000 2.070 299 Y HA -0.268 4.282 4.550 -0.000 0.000 0.280 299 Y C 2.516 178.422 175.900 0.010 0.000 1.148 299 Y CA 2.319 60.411 58.100 -0.013 0.000 1.125 299 Y CB -0.386 38.052 38.460 -0.037 0.000 0.975 299 Y HN 0.328 nan 8.280 nan 0.000 0.492 300 E N -1.135 119.017 120.200 -0.080 0.000 2.072 300 E HA -0.201 4.148 4.350 -0.000 0.000 0.191 300 E C 1.856 178.526 176.600 0.117 0.000 0.985 300 E CA 1.786 58.131 56.400 -0.090 0.000 0.801 300 E CB -0.500 29.163 29.700 -0.061 0.000 0.750 300 E HN 0.552 nan 8.360 nan 0.000 0.452 301 W N -0.451 120.803 121.300 -0.077 0.000 2.704 301 W HA 0.312 4.971 4.660 -0.000 0.000 0.266 301 W C 1.680 178.292 176.519 0.155 0.000 1.266 301 W CA 0.034 57.365 57.345 -0.024 0.000 1.377 301 W CB -0.442 28.848 29.460 -0.283 0.000 1.082 301 W HN 0.081 nan 8.180 nan 0.000 0.608 302 L N -1.484 119.940 121.223 0.335 0.000 2.546 302 L HA -0.010 4.330 4.340 -0.000 0.000 0.182 302 L C 2.171 179.125 176.870 0.141 0.000 1.167 302 L CA 0.293 55.305 54.840 0.286 0.000 0.845 302 L CB -0.956 41.239 42.059 0.227 0.000 1.134 302 L HN -0.389 nan 8.230 nan 0.000 0.500 303 V N 0.297 120.246 119.914 0.058 0.000 2.229 303 V HA -0.286 3.833 4.120 -0.000 0.000 0.243 303 V C 2.279 178.314 176.094 -0.098 0.000 1.042 303 V CA 1.817 64.118 62.300 0.003 0.000 1.000 303 V CB -0.456 31.400 31.823 0.056 0.000 0.637 303 V HN 0.329 nan 8.190 nan 0.000 0.446 304 L N 0.204 121.225 121.223 -0.336 0.000 2.131 304 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 304 L C 2.266 179.063 176.870 -0.122 0.000 1.092 304 L CA 2.003 56.635 54.840 -0.348 0.000 0.759 304 L CB -0.724 40.931 42.059 -0.672 0.000 0.903 304 L HN 0.233 nan 8.230 nan 0.000 0.435 305 K N -0.336 120.037 120.400 -0.045 0.000 2.418 305 K HA -0.106 4.214 4.320 -0.000 0.000 0.195 305 K C 0.659 177.292 176.600 0.054 0.000 1.035 305 K CA 0.634 56.940 56.287 0.031 0.000 1.003 305 K CB -0.057 32.504 32.500 0.101 0.000 0.793 305 K HN 0.471 nan 8.250 nan 0.000 0.494 306 N N -0.331 118.402 118.700 0.055 0.000 2.716 306 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 306 N C -1.067 174.503 175.510 0.100 0.000 1.033 306 N CA 0.384 53.476 53.050 0.070 0.000 0.727 306 N CB -0.658 37.860 38.487 0.052 0.000 0.950 306 N HN 0.348 nan 8.380 nan 0.000 0.541 307 A N -0.139 122.771 122.820 0.150 0.000 2.302 307 A HA 0.612 4.932 4.320 -0.000 0.000 0.285 307 A C 0.373 178.062 177.584 0.173 0.000 1.105 307 A CA 0.012 52.150 52.037 0.169 0.000 0.816 307 A CB 0.810 19.975 19.000 0.276 0.000 1.067 307 A HN 0.308 nan 8.150 nan 0.000 0.489 308 T N 1.952 116.524 114.554 0.031 0.000 2.758 308 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 308 T C -1.076 173.479 174.700 -0.242 0.000 0.981 308 T CA 0.240 62.273 62.100 -0.112 0.000 0.965 308 T CB -0.046 68.597 68.868 -0.374 0.000 0.927 308 T HN 0.316 nan 8.240 nan 0.000 0.448 309 F N 2.977 122.796 119.950 -0.218 0.000 2.411 309 F HA 0.598 5.125 4.527 -0.000 0.000 0.352 309 F C 0.392 176.025 175.800 -0.277 0.000 1.123 309 F CA -1.152 56.712 58.000 -0.228 0.000 1.044 309 F CB 1.581 40.516 39.000 -0.108 0.000 1.135 309 F HN 0.218 nan 8.300 nan 0.000 0.461 310 K N 2.501 122.776 120.400 -0.207 0.000 2.450 310 K HA 0.610 4.929 4.320 -0.000 0.000 0.257 310 K C -0.238 176.325 176.600 -0.062 0.000 0.953 310 K CA -0.367 55.846 56.287 -0.123 0.000 0.844 310 K CB 1.274 33.681 32.500 -0.154 0.000 1.103 310 K HN 0.678 nan 8.250 nan 0.000 0.429 311 G N 3.981 112.772 108.800 -0.014 0.000 2.467 311 G HA2 0.470 4.430 3.960 -0.000 0.000 0.257 311 G HA3 0.470 4.430 3.960 -0.000 0.000 0.257 311 G C -0.685 174.210 174.900 -0.010 0.000 1.227 311 G CA -0.473 44.621 45.100 -0.010 0.000 0.835 311 G HN 0.536 nan 8.290 nan 0.000 0.556 312 I N 1.653 122.194 120.570 -0.048 0.000 2.439 312 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 312 I C -0.933 175.179 176.117 -0.007 0.000 1.021 312 I CA -1.053 60.118 61.300 -0.215 0.000 1.091 312 I CB 1.672 39.450 38.000 -0.371 0.000 1.242 312 I HN 0.622 nan 8.210 nan 0.000 0.439 313 W N 8.353 129.588 121.300 -0.109 0.000 2.361 313 W HA 0.459 5.119 4.660 -0.000 0.000 0.314 313 W C 0.657 177.251 176.519 0.126 0.000 1.041 313 W CA -0.438 56.931 57.345 0.040 0.000 1.241 313 W CB 1.479 31.012 29.460 0.122 0.000 1.279 313 W HN 0.570 nan 8.180 nan 0.000 0.436 314 V N 1.986 121.555 119.914 -0.575 0.000 0.691 314 V HA -0.343 3.777 4.120 -0.000 0.000 0.092 314 V C -0.225 175.852 176.094 -0.028 0.000 0.770 314 V CA 1.714 63.755 62.300 -0.432 0.000 3.097 314 V CB -2.057 29.361 31.823 -0.676 0.000 0.182 314 V HN 1.215 nan 8.190 nan 0.000 0.068 315 S N 0.060 115.774 115.700 0.023 0.000 2.611 315 S HA 0.746 5.216 4.470 -0.000 0.000 0.268 315 S C -1.180 173.583 174.600 0.270 0.000 1.156 315 S CA -0.119 58.181 58.200 0.166 0.000 0.817 315 S CB 2.018 65.317 63.200 0.165 0.000 1.122 315 S HN 2.343 nan 8.310 nan 0.000 0.466 316 D N -0.647 119.980 120.400 0.378 0.000 2.689 316 D HA 0.525 5.165 4.640 -0.000 0.000 0.255 316 D C 0.893 177.265 176.300 0.121 0.000 1.113 316 D CA -0.451 53.662 54.000 0.189 0.000 1.115 316 D CB -0.177 40.749 40.800 0.210 0.000 1.334 316 D HN 0.372 nan 8.370 nan 0.000 0.621 317 T N -0.869 113.741 114.554 0.093 0.000 2.833 317 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 317 T C 1.792 176.585 174.700 0.154 0.000 1.054 317 T CA 1.978 64.181 62.100 0.171 0.000 1.135 317 T CB -0.500 68.450 68.868 0.136 0.000 0.869 317 T HN 0.558 nan 8.240 nan 0.000 0.466 318 S N 1.403 117.095 115.700 -0.013 0.000 2.368 318 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 318 S C 1.727 176.299 174.600 -0.047 0.000 1.030 318 S CA 1.343 59.502 58.200 -0.068 0.000 0.999 318 S CB -0.748 62.368 63.200 -0.140 0.000 0.844 318 S HN 0.719 nan 8.310 nan 0.000 0.459 319 H N 0.041 119.190 119.070 0.131 0.000 2.389 319 H HA 0.092 4.647 4.556 -0.000 0.000 0.299 319 H C 1.861 177.224 175.328 0.058 0.000 1.081 319 H CA 1.249 57.384 56.048 0.145 0.000 1.345 319 H CB -0.390 29.497 29.762 0.208 0.000 1.393 319 H HN 0.444 nan 8.280 nan 0.000 0.520 320 F N 2.131 122.123 119.950 0.070 0.000 2.027 320 F HA -0.307 4.220 4.527 -0.000 0.000 0.297 320 F C 2.458 178.231 175.800 -0.045 0.000 1.129 320 F CA 1.805 59.809 58.000 0.006 0.000 1.195 320 F CB -0.951 38.062 39.000 0.021 0.000 0.960 320 F HN 0.055 nan 8.300 nan 0.000 0.485 321 V N -0.826 118.926 119.914 -0.271 0.000 2.407 321 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 321 V C 2.221 178.116 176.094 -0.333 0.000 1.055 321 V CA 2.267 64.315 62.300 -0.420 0.000 1.049 321 V CB -1.111 30.584 31.823 -0.214 0.000 0.662 321 V HN 0.439 nan 8.190 nan 0.000 0.455 322 K N 0.420 120.633 120.400 -0.312 0.000 2.097 322 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 322 K C 2.283 178.582 176.600 -0.502 0.000 1.050 322 K CA 1.826 57.842 56.287 -0.451 0.000 0.938 322 K CB -0.512 31.569 32.500 -0.699 0.000 0.718 322 K HN 0.574 nan 8.250 nan 0.000 0.442 323 T N 0.998 115.302 114.554 -0.417 0.000 2.777 323 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 323 T C 2.001 176.591 174.700 -0.183 0.000 1.040 323 T CA 1.109 63.069 62.100 -0.233 0.000 1.141 323 T CB -0.186 68.624 68.868 -0.098 0.000 0.868 323 T HN -0.064 nan 8.240 nan 0.000 0.444 324 V N 1.489 121.253 119.914 -0.250 0.000 2.332 324 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 324 V C 2.728 178.704 176.094 -0.197 0.000 1.055 324 V CA 2.072 64.238 62.300 -0.223 0.000 1.038 324 V CB -0.816 30.797 31.823 -0.350 0.000 0.651 324 V HN 0.541 nan 8.190 nan 0.000 0.450 325 S N -0.398 115.169 115.700 -0.222 0.000 2.355 325 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 325 S C 1.928 176.415 174.600 -0.188 0.000 1.031 325 S CA 1.713 59.799 58.200 -0.190 0.000 0.993 325 S CB -0.334 62.758 63.200 -0.181 0.000 0.859 325 S HN 0.520 nan 8.310 nan 0.000 0.453 326 I N 1.098 121.557 120.570 -0.185 0.000 2.226 326 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 326 I C 2.638 178.645 176.117 -0.184 0.000 1.100 326 I CA 1.483 62.688 61.300 -0.158 0.000 1.374 326 I CB -0.866 37.065 38.000 -0.115 0.000 1.057 326 I HN 0.323 nan 8.210 nan 0.000 0.413 327 T N 0.381 114.839 114.554 -0.159 0.000 2.720 327 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 327 T C 2.063 176.396 174.700 -0.612 0.000 1.037 327 T CA 1.940 63.920 62.100 -0.200 0.000 1.144 327 T CB -0.383 68.483 68.868 -0.003 0.000 0.864 327 T HN 0.562 nan 8.240 nan 0.000 0.444 328 S N 1.543 116.874 115.700 -0.614 0.000 2.442 328 S HA -0.084 4.386 4.470 -0.000 0.000 0.236 328 S C 1.837 176.043 174.600 -0.657 0.000 1.007 328 S CA 0.717 58.380 58.200 -0.895 0.000 0.965 328 S CB -0.369 62.648 63.200 -0.304 0.000 0.773 328 S HN 0.478 nan 8.310 nan 0.000 0.504 329 R N 0.956 121.213 120.500 -0.405 0.000 2.317 329 R HA 0.294 4.633 4.340 -0.000 0.000 0.208 329 R C 0.199 176.360 176.300 -0.231 0.000 0.914 329 R CA 0.164 56.113 56.100 -0.251 0.000 1.060 329 R CB -0.034 30.164 30.300 -0.171 0.000 1.015 329 R HN 0.418 nan 8.270 nan 0.000 0.498 330 N N -0.511 118.000 118.700 -0.314 0.000 2.387 330 N HA 0.045 4.785 4.740 -0.000 0.000 0.259 330 N C -0.084 175.342 175.510 -0.140 0.000 1.369 330 N CA 0.014 52.942 53.050 -0.203 0.000 0.867 330 N CB 0.577 38.942 38.487 -0.203 0.000 1.341 330 N HN 0.087 nan 8.380 nan 0.000 0.495 331 Y N 1.713 121.975 120.300 -0.062 0.000 2.224 331 Y HA -0.023 4.527 4.550 -0.000 0.000 0.289 331 Y C 2.573 178.436 175.900 -0.062 0.000 1.146 331 Y CA 1.197 59.264 58.100 -0.055 0.000 1.182 331 Y CB 0.025 38.462 38.460 -0.039 0.000 0.983 331 Y HN 0.154 nan 8.280 nan 0.000 0.524 332 Q N -0.259 119.597 119.800 0.093 0.000 2.079 332 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 332 Q C 2.368 178.360 176.000 -0.014 0.000 0.974 332 Q CA 1.385 57.205 55.803 0.029 0.000 0.840 332 Q CB -0.427 28.318 28.738 0.011 0.000 0.898 332 Q HN 0.492 nan 8.270 nan 0.000 0.430 333 L N 0.260 121.457 121.223 -0.044 0.000 2.017 333 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 333 L C 2.377 179.186 176.870 -0.102 0.000 1.073 333 L CA 1.007 55.800 54.840 -0.079 0.000 0.745 333 L CB -0.447 41.547 42.059 -0.109 0.000 0.894 333 L HN 0.196 nan 8.230 nan 0.000 0.432 334 L N -0.373 120.777 121.223 -0.121 0.000 2.291 334 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 334 L C 2.773 179.603 176.870 -0.067 0.000 1.120 334 L CA 0.881 55.616 54.840 -0.176 0.000 0.799 334 L CB -0.483 41.425 42.059 -0.252 0.000 0.925 334 L HN 0.362 nan 8.230 nan 0.000 0.446 335 S N -0.144 115.551 115.700 -0.009 0.000 2.419 335 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 335 S C 1.805 176.394 174.600 -0.018 0.000 1.019 335 S CA 0.967 59.166 58.200 -0.000 0.000 0.982 335 S CB -0.352 62.847 63.200 -0.002 0.000 0.789 335 S HN 0.422 nan 8.310 nan 0.000 0.490 336 K N 0.555 120.933 120.400 -0.036 0.000 2.360 336 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 336 K C 1.467 178.051 176.600 -0.026 0.000 1.046 336 K CA 0.778 57.044 56.287 -0.036 0.000 0.945 336 K CB -0.410 32.064 32.500 -0.044 0.000 0.750 336 K HN 0.260 nan 8.250 nan 0.000 0.464 337 L N 0.824 122.032 121.223 -0.026 0.000 2.201 337 L HA -0.044 4.295 4.340 -0.000 0.000 0.212 337 L C 0.843 177.735 176.870 0.036 0.000 1.105 337 L CA 1.144 55.987 54.840 0.004 0.000 0.775 337 L CB -0.269 41.795 42.059 0.010 0.000 0.913 337 L HN 0.100 nan 8.230 nan 0.000 0.440 338 I N 0.250 120.839 120.570 0.031 0.000 2.329 338 I HA -0.018 4.152 4.170 -0.000 0.000 0.295 338 I C 1.290 177.419 176.117 0.020 0.000 1.109 338 I CA 0.072 61.398 61.300 0.044 0.000 1.297 338 I CB 0.462 38.485 38.000 0.037 0.000 1.433 338 I HN 0.191 nan 8.210 nan 0.000 0.509 339 T N 0.730 115.315 114.554 0.052 0.000 3.037 339 T HA 0.151 4.501 4.350 -0.000 0.000 0.251 339 T C 0.381 174.923 174.700 -0.263 0.000 1.079 339 T CA 0.337 62.408 62.100 -0.048 0.000 1.067 339 T CB -0.058 68.847 68.868 0.062 0.000 0.948 339 T HN 0.494 nan 8.240 nan 0.000 0.496 340 H N 0.161 119.239 119.070 0.013 0.000 2.954 340 H HA 0.674 5.230 4.556 -0.000 0.000 0.361 340 H C -0.877 174.471 175.328 0.033 0.000 1.122 340 H CA -0.813 55.244 56.048 0.016 0.000 1.217 340 H CB 1.494 31.257 29.762 0.002 0.000 1.776 340 H HN 0.047 nan 8.280 nan 0.000 0.533 341 R N 2.434 123.032 120.500 0.163 0.000 2.476 341 R HA 0.518 4.857 4.340 -0.000 0.000 0.305 341 R C -1.455 174.987 176.300 0.236 0.000 0.965 341 R CA -0.949 55.273 56.100 0.204 0.000 0.867 341 R CB 1.612 32.039 30.300 0.212 0.000 1.176 341 R HN 0.202 nan 8.270 nan 0.000 0.447 342 L N 3.900 125.172 121.223 0.081 0.000 2.370 342 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 342 L C -2.289 174.194 176.870 -0.645 0.000 1.002 342 L CA -2.494 52.264 54.840 -0.137 0.000 0.818 342 L CB 1.565 43.549 42.059 -0.124 0.000 1.325 342 L HN 0.418 nan 8.230 nan 0.000 0.418 343 P HA 0.025 nan 4.420 nan 0.000 0.269 343 P C 0.895 177.926 177.300 -0.448 0.000 1.209 343 P CA -0.379 62.161 63.100 -0.932 0.000 0.776 343 P CB 0.708 32.137 31.700 -0.451 0.000 0.876 344 L N 3.591 124.633 121.223 -0.302 0.000 2.051 344 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 344 L C 2.022 178.864 176.870 -0.046 0.000 1.076 344 L CA 2.055 56.827 54.840 -0.113 0.000 0.758 344 L CB -1.086 41.012 42.059 0.065 0.000 0.890 344 L HN 0.310 nan 8.230 nan 0.000 0.433 345 K N -0.422 119.968 120.400 -0.016 0.000 2.360 345 K HA -0.119 4.200 4.320 -0.000 0.000 0.201 345 K C 0.981 177.553 176.600 -0.047 0.000 1.046 345 K CA 1.058 57.346 56.287 0.002 0.000 0.940 345 K CB -0.109 32.341 32.500 -0.083 0.000 0.748 345 K HN 0.503 nan 8.250 nan 0.000 0.465 346 E N 0.002 120.139 120.200 -0.105 0.000 2.370 346 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 346 E C 1.124 177.644 176.600 -0.133 0.000 1.057 346 E CA -0.072 56.263 56.400 -0.109 0.000 1.011 346 E CB 0.619 30.245 29.700 -0.123 0.000 1.132 346 E HN 0.225 nan 8.360 nan 0.000 0.450 347 A N 1.601 124.337 122.820 -0.140 0.000 1.972 347 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 347 A C 1.927 179.412 177.584 -0.165 0.000 1.169 347 A CA 1.111 53.017 52.037 -0.220 0.000 0.635 347 A CB -0.223 18.620 19.000 -0.262 0.000 0.810 347 A HN 0.199 nan 8.150 nan 0.000 0.446 348 N N -0.051 118.589 118.700 -0.101 0.000 2.084 348 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 348 N C 1.781 177.199 175.510 -0.152 0.000 1.030 348 N CA 1.676 54.651 53.050 -0.126 0.000 0.849 348 N CB -0.339 38.111 38.487 -0.061 0.000 1.012 348 N HN 0.679 nan 8.380 nan 0.000 0.423 349 K N 1.183 121.511 120.400 -0.120 0.000 2.063 349 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 349 K C 2.026 178.536 176.600 -0.150 0.000 1.048 349 K CA 1.316 57.531 56.287 -0.119 0.000 0.928 349 K CB -0.083 32.360 32.500 -0.094 0.000 0.713 349 K HN 0.088 nan 8.250 nan 0.000 0.442 350 A N 1.268 123.990 122.820 -0.163 0.000 1.908 350 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 350 A C 2.117 179.603 177.584 -0.164 0.000 1.181 350 A CA 1.442 53.375 52.037 -0.174 0.000 0.627 350 A CB -0.619 18.264 19.000 -0.194 0.000 0.818 350 A HN 0.344 nan 8.150 nan 0.000 0.445 351 L N -0.921 120.197 121.223 -0.175 0.000 2.093 351 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 351 L C 2.599 179.362 176.870 -0.179 0.000 1.085 351 L CA 1.576 56.311 54.840 -0.175 0.000 0.755 351 L CB -0.537 41.353 42.059 -0.281 0.000 0.904 351 L HN 0.475 nan 8.230 nan 0.000 0.435 352 E N 0.192 120.281 120.200 -0.185 0.000 2.051 352 E HA -0.233 4.116 4.350 -0.000 0.000 0.192 352 E C 2.303 178.827 176.600 -0.128 0.000 0.991 352 E CA 1.201 57.514 56.400 -0.145 0.000 0.799 352 E CB -0.193 29.432 29.700 -0.126 0.000 0.748 352 E HN 0.413 nan 8.360 nan 0.000 0.449 353 L N 0.237 121.366 121.223 -0.157 0.000 2.042 353 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 353 L C 2.551 179.334 176.870 -0.144 0.000 1.076 353 L CA 0.759 55.485 54.840 -0.190 0.000 0.749 353 L CB -0.365 41.493 42.059 -0.335 0.000 0.893 353 L HN 0.247 nan 8.230 nan 0.000 0.432 354 M N -0.699 118.831 119.600 -0.118 0.000 2.156 354 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 354 M C 2.206 178.471 176.300 -0.058 0.000 1.067 354 M CA 1.521 56.780 55.300 -0.069 0.000 1.131 354 M CB -0.958 31.616 32.600 -0.044 0.000 1.368 354 M HN 0.276 nan 8.290 nan 0.000 0.416 355 E N 0.658 120.813 120.200 -0.075 0.000 2.058 355 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 355 E C 1.880 178.450 176.600 -0.051 0.000 0.997 355 E CA 2.067 58.425 56.400 -0.069 0.000 0.801 355 E CB 0.092 29.744 29.700 -0.080 0.000 0.746 355 E HN 0.514 nan 8.360 nan 0.000 0.450 356 S N -0.144 115.524 115.700 -0.053 0.000 2.515 356 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 356 S C 0.841 175.426 174.600 -0.025 0.000 0.987 356 S CA 0.742 58.920 58.200 -0.037 0.000 0.936 356 S CB -0.268 62.907 63.200 -0.042 0.000 0.766 356 S HN 0.362 nan 8.310 nan 0.000 0.528 357 R N 0.182 120.666 120.500 -0.027 0.000 3.875 357 R HA -0.227 4.113 4.340 -0.000 0.000 0.321 357 R C 0.981 177.279 176.300 -0.004 0.000 1.196 357 R CA 1.117 57.211 56.100 -0.009 0.000 0.868 357 R CB -2.337 27.966 30.300 0.006 0.000 1.333 357 R HN 0.782 nan 8.270 nan 0.000 0.522 358 E N 1.051 121.235 120.200 -0.027 0.000 2.150 358 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 358 E C 0.581 177.199 176.600 0.031 0.000 0.985 358 E CA 1.099 57.496 56.400 -0.005 0.000 0.814 358 E CB 0.205 29.883 29.700 -0.037 0.000 0.752 358 E HN 0.488 nan 8.360 nan 0.000 0.466 359 A N 0.299 123.078 122.820 -0.068 0.000 2.306 359 A HA 0.364 4.684 4.320 -0.000 0.000 0.330 359 A C 0.397 178.017 177.584 0.059 0.000 1.146 359 A CA -0.580 51.467 52.037 0.016 0.000 0.827 359 A CB 1.191 20.081 19.000 -0.183 0.000 1.178 359 A HN 0.304 nan 8.150 nan 0.000 0.490 360 L N 0.179 121.467 121.223 0.108 0.000 2.145 360 L HA 0.392 4.732 4.340 -0.000 0.000 0.201 360 L C 0.470 177.387 176.870 0.079 0.000 1.075 360 L CA 1.800 56.687 54.840 0.078 0.000 0.773 360 L CB -0.235 41.868 42.059 0.074 0.000 0.936 360 L HN 0.672 nan 8.230 nan 0.000 0.451 361 K N -0.737 119.723 120.400 0.099 0.000 2.535 361 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 361 K C -1.821 174.839 176.600 0.100 0.000 0.942 361 K CA -0.480 55.858 56.287 0.086 0.000 0.798 361 K CB 1.830 34.386 32.500 0.094 0.000 1.267 361 K HN -0.170 nan 8.250 nan 0.000 0.434 362 V N 5.065 125.014 119.914 0.058 0.000 2.483 362 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 362 V C -0.241 175.873 176.094 0.033 0.000 1.035 362 V CA -0.910 61.421 62.300 0.052 0.000 0.896 362 V CB 1.357 33.165 31.823 -0.025 0.000 0.986 362 V HN 0.616 nan 8.190 nan 0.000 0.447 363 I N 5.290 125.893 120.570 0.054 0.000 2.377 363 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 363 I C -0.068 176.074 176.117 0.041 0.000 0.987 363 I CA -0.639 60.691 61.300 0.050 0.000 1.185 363 I CB 1.570 39.618 38.000 0.080 0.000 1.341 363 I HN 0.416 nan 8.210 nan 0.000 0.455 364 L N 6.956 128.169 121.223 -0.017 0.000 2.325 364 L HA 0.438 4.777 4.340 -0.000 0.000 0.279 364 L C -0.880 176.013 176.870 0.038 0.000 1.054 364 L CA -0.944 53.843 54.840 -0.087 0.000 0.804 364 L CB 1.112 43.050 42.059 -0.203 0.000 1.200 364 L HN 0.505 nan 8.230 nan 0.000 0.436 365 Y N 1.168 121.461 120.300 -0.011 0.000 2.391 365 Y HA 0.667 5.217 4.550 -0.000 0.000 0.341 365 Y C -2.835 173.086 175.900 0.035 0.000 0.965 365 Y CA -3.629 54.474 58.100 0.005 0.000 1.067 365 Y CB 0.681 39.142 38.460 0.002 0.000 1.199 365 Y HN 0.323 nan 8.280 nan 0.000 0.450 366 P HA 0.186 nan 4.420 nan 0.000 0.269 366 P C -0.799 176.658 177.300 0.261 0.000 1.209 366 P CA 0.525 63.725 63.100 0.167 0.000 0.776 366 P CB 0.582 32.313 31.700 0.052 0.000 0.876 367 E N 0.000 120.366 120.200 0.277 0.000 2.725 367 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 367 E CA 0.000 56.534 56.400 0.223 0.000 0.976 367 E CB 0.000 29.825 29.700 0.208 0.000 0.812 367 E HN 0.000 nan 8.360 nan 0.000 0.440