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 1v4n_1_C DATA FIRST_RESID 5 DATA SEQUENCE PKEKASIGII GGSGLYDPQI LTNVKEIKVY TPYGEPSDNI ILGELEGRKV DATA SEQUENCE AFLPRHGRGH RIPPHKINYR ANIWALKSLG VKWVIAVSAV GSLRLDYKPG DATA SEQUENCE DFVVPNQFID MTKGRTYTFF DGPTVAHVSM ADPFcEHLRS IILDSAKDLG DATA SEQUENCE ITTHDKGTYI CIEGPRFSTR AESIVWKEVF KADIIGMTLV PEVNLAcEAE DATA SEQUENCE McYSVIGMVT DYDVFADIPV TAEEVTKVMA ENTAKVKKLL YEVIRRLPEK DATA SEQUENCE PDERKCScCQ ALKTALV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.308 177.300 0.013 0.000 1.155 5 P CA 0.000 63.107 63.100 0.012 0.000 0.800 5 P CB 0.000 31.707 31.700 0.012 0.000 0.726 6 K N 1.672 122.079 120.400 0.011 0.000 2.511 6 K HA 0.019 4.339 4.320 -0.000 0.000 0.277 6 K C 0.020 176.626 176.600 0.009 0.000 1.025 6 K CA 0.545 56.838 56.287 0.010 0.000 1.112 6 K CB 0.510 33.013 32.500 0.004 0.000 0.859 6 K HN 0.393 nan 8.250 nan 0.000 0.485 7 E N 3.145 123.352 120.200 0.011 0.000 2.229 7 E HA 0.148 4.498 4.350 -0.000 0.000 0.283 7 E C -0.394 176.208 176.600 0.003 0.000 1.030 7 E CA -0.281 56.125 56.400 0.010 0.000 0.836 7 E CB 0.904 30.613 29.700 0.014 0.000 1.068 7 E HN 0.185 nan 8.360 nan 0.000 0.401 8 K N 1.117 121.520 120.400 0.005 0.000 2.480 8 K HA 0.865 5.185 4.320 -0.000 0.000 0.258 8 K C -1.193 175.412 176.600 0.008 0.000 0.990 8 K CA -1.114 55.173 56.287 -0.000 0.000 0.857 8 K CB 2.324 34.825 32.500 0.001 0.000 1.384 8 K HN 0.491 nan 8.250 nan 0.000 0.446 9 A N -0.012 122.812 122.820 0.006 0.000 2.594 9 A HA 0.442 4.762 4.320 -0.000 0.000 0.296 9 A C 0.076 177.674 177.584 0.023 0.000 1.061 9 A CA -0.261 51.786 52.037 0.016 0.000 0.689 9 A CB 1.014 20.021 19.000 0.011 0.000 1.280 9 A HN 0.664 nan 8.150 nan 0.000 0.406 10 S N 0.517 116.247 115.700 0.050 0.000 2.497 10 S HA 0.332 4.802 4.470 -0.000 0.000 0.218 10 S C 0.377 175.068 174.600 0.152 0.000 1.023 10 S CA 0.243 58.502 58.200 0.098 0.000 0.913 10 S CB 0.030 63.312 63.200 0.137 0.000 0.800 10 S HN 0.556 nan 8.310 nan 0.000 0.505 11 I N 2.476 123.096 120.570 0.083 0.000 2.378 11 I HA 0.620 4.790 4.170 -0.000 0.000 0.291 11 I C 0.378 176.474 176.117 -0.035 0.000 0.992 11 I CA -0.657 60.675 61.300 0.052 0.000 1.154 11 I CB 0.808 38.782 38.000 -0.044 0.000 1.315 11 I HN 0.227 nan 8.210 nan 0.000 0.448 12 G N 6.852 115.635 108.800 -0.028 0.000 2.415 12 G HA2 0.696 4.656 3.960 -0.000 0.000 0.327 12 G HA3 0.696 4.656 3.960 -0.000 0.000 0.327 12 G C -0.757 174.048 174.900 -0.159 0.000 1.182 12 G CA -0.321 44.729 45.100 -0.084 0.000 0.924 12 G HN 0.353 nan 8.290 nan 0.000 0.470 13 I N 2.981 123.382 120.570 -0.281 0.000 2.382 13 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 13 I C -0.432 175.605 176.117 -0.134 0.000 1.002 13 I CA -0.636 60.477 61.300 -0.312 0.000 1.135 13 I CB 1.506 39.098 38.000 -0.680 0.000 1.288 13 I HN 0.309 nan 8.210 nan 0.000 0.448 14 I N 5.659 126.189 120.570 -0.067 0.000 2.382 14 I HA 0.660 4.830 4.170 -0.000 0.000 0.285 14 I C 0.564 176.688 176.117 0.011 0.000 1.007 14 I CA -0.084 61.215 61.300 -0.002 0.000 1.142 14 I CB 1.786 39.804 38.000 0.030 0.000 1.289 14 I HN 0.750 nan 8.210 nan 0.000 0.453 15 G N 3.924 112.756 108.800 0.054 0.000 2.827 15 G HA2 0.600 4.560 3.960 -0.000 0.000 0.202 15 G HA3 0.600 4.560 3.960 -0.000 0.000 0.202 15 G C -0.629 174.340 174.900 0.114 0.000 1.185 15 G CA -0.238 44.905 45.100 0.071 0.000 0.920 15 G HN 0.624 nan 8.290 nan 0.000 0.550 16 G N -0.422 108.458 108.800 0.133 0.000 2.522 16 G HA2 0.481 4.441 3.960 -0.000 0.000 0.304 16 G HA3 0.481 4.441 3.960 -0.000 0.000 0.304 16 G C 0.107 175.095 174.900 0.145 0.000 1.210 16 G CA 0.528 45.726 45.100 0.162 0.000 0.960 16 G HN 0.738 nan 8.290 nan 0.000 0.497 17 S N -1.640 114.143 115.700 0.137 0.000 2.600 17 S HA 0.495 4.964 4.470 -0.000 0.000 0.265 17 S C 1.460 176.120 174.600 0.099 0.000 1.325 17 S CA 1.247 59.517 58.200 0.116 0.000 1.002 17 S CB 0.568 63.828 63.200 0.100 0.000 0.921 17 S HN 2.055 nan 8.310 nan 0.000 0.554 18 G N 1.745 110.594 108.800 0.082 0.000 2.956 18 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.210 18 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.210 18 G C 0.711 175.628 174.900 0.028 0.000 1.316 18 G CA 0.208 45.333 45.100 0.041 0.000 0.819 18 G HN 0.655 nan 8.290 nan 0.000 0.544 19 L N 0.951 122.227 121.223 0.088 0.000 2.113 19 L HA -0.024 4.316 4.340 -0.000 0.000 0.221 19 L C 1.696 178.614 176.870 0.079 0.000 1.084 19 L CA 2.013 56.937 54.840 0.141 0.000 0.787 19 L CB -1.032 41.192 42.059 0.274 0.000 0.893 19 L HN 0.621 nan 8.230 nan 0.000 0.440 20 Y N 1.412 121.528 120.300 -0.308 0.000 2.569 20 Y HA 0.099 4.649 4.550 -0.000 0.000 0.332 20 Y C 0.285 176.012 175.900 -0.287 0.000 1.120 20 Y CA -0.919 56.700 58.100 -0.802 0.000 1.416 20 Y CB -0.139 37.789 38.460 -0.887 0.000 1.210 20 Y HN 0.094 nan 8.280 nan 0.000 0.528 21 D N 9.545 129.420 120.400 -0.876 0.000 2.460 21 D HA 0.219 4.859 4.640 -0.000 0.000 0.232 21 D C -2.019 173.748 176.300 -0.887 0.000 1.079 21 D CA -1.903 51.673 54.000 -0.707 0.000 0.864 21 D CB 1.777 42.420 40.800 -0.262 0.000 1.048 21 D HN 0.377 nan 8.370 nan 0.000 0.523 22 P HA -0.224 nan 4.420 nan 0.000 0.217 22 P C 0.048 177.221 177.300 -0.212 0.000 0.937 22 P CA 1.520 64.351 63.100 -0.448 0.000 1.028 22 P CB 0.198 31.761 31.700 -0.228 0.000 0.735 23 Q N -1.113 118.584 119.800 -0.172 0.000 2.771 23 Q HA 0.230 4.570 4.340 -0.000 0.000 0.239 23 Q C 0.027 175.940 176.000 -0.146 0.000 1.231 23 Q CA -0.004 55.731 55.803 -0.114 0.000 1.056 23 Q CB 0.476 29.169 28.738 -0.075 0.000 1.284 23 Q HN 0.260 nan 8.270 nan 0.000 0.558 24 I N -0.236 120.229 120.570 -0.175 0.000 5.347 24 I HA 0.047 4.217 4.170 -0.000 0.000 0.346 24 I C -0.401 175.606 176.117 -0.184 0.000 1.177 24 I CA 0.268 61.425 61.300 -0.238 0.000 1.553 24 I CB 0.626 38.387 38.000 -0.398 0.000 1.757 24 I HN 0.326 nan 8.210 nan 0.000 0.603 25 L N 1.388 122.553 121.223 -0.097 0.000 2.275 25 L HA 0.330 4.670 4.340 -0.000 0.000 0.288 25 L C 1.489 178.385 176.870 0.044 0.000 1.046 25 L CA 0.556 55.419 54.840 0.038 0.000 0.805 25 L CB 1.042 43.223 42.059 0.203 0.000 1.193 25 L HN 0.039 nan 8.230 nan 0.000 0.426 26 T N 1.361 115.940 114.554 0.043 0.000 3.037 26 T HA 0.092 4.442 4.350 -0.000 0.000 0.252 26 T C 0.888 175.615 174.700 0.045 0.000 1.073 26 T CA 0.582 62.702 62.100 0.034 0.000 1.091 26 T CB 0.062 68.937 68.868 0.012 0.000 0.935 26 T HN 0.406 nan 8.240 nan 0.000 0.488 27 N N 1.705 120.440 118.700 0.058 0.000 2.598 27 N HA 0.209 4.949 4.740 -0.000 0.000 0.309 27 N C -0.614 174.925 175.510 0.049 0.000 1.645 27 N CA -0.140 52.938 53.050 0.045 0.000 0.936 27 N CB 0.964 39.471 38.487 0.033 0.000 1.323 27 N HN 0.204 nan 8.380 nan 0.000 0.497 28 V N 1.088 121.041 119.914 0.065 0.000 2.726 28 V HA -0.061 4.059 4.120 -0.000 0.000 0.304 28 V C 0.161 176.262 176.094 0.012 0.000 1.115 28 V CA 0.830 63.160 62.300 0.050 0.000 1.264 28 V CB 0.103 31.985 31.823 0.098 0.000 0.867 28 V HN 0.337 nan 8.190 nan 0.000 0.498 29 K N 4.973 125.363 120.400 -0.016 0.000 2.557 29 K HA 0.406 4.725 4.320 -0.000 0.000 0.257 29 K C -1.026 175.547 176.600 -0.044 0.000 0.933 29 K CA -0.660 55.615 56.287 -0.019 0.000 0.820 29 K CB 1.691 34.192 32.500 0.000 0.000 1.330 29 K HN 0.864 nan 8.250 nan 0.000 0.432 30 E N 5.204 125.376 120.200 -0.048 0.000 2.197 30 E HA 0.419 4.769 4.350 -0.000 0.000 0.281 30 E C -0.723 175.857 176.600 -0.033 0.000 0.995 30 E CA -0.759 55.606 56.400 -0.058 0.000 0.808 30 E CB 0.884 30.544 29.700 -0.067 0.000 1.093 30 E HN 0.534 nan 8.360 nan 0.000 0.394 31 I N 0.575 121.125 120.570 -0.034 0.000 2.828 31 I HA 0.563 4.733 4.170 -0.000 0.000 0.302 31 I C -1.271 174.816 176.117 -0.051 0.000 1.101 31 I CA -1.180 60.105 61.300 -0.025 0.000 1.031 31 I CB 2.048 40.042 38.000 -0.009 0.000 1.231 31 I HN 0.333 nan 8.210 nan 0.000 0.427 32 K N 4.705 125.064 120.400 -0.068 0.000 2.206 32 K HA 0.692 5.012 4.320 -0.000 0.000 0.264 32 K C -1.494 174.968 176.600 -0.230 0.000 0.967 32 K CA -0.694 55.493 56.287 -0.166 0.000 0.844 32 K CB 2.080 34.470 32.500 -0.183 0.000 1.099 32 K HN 0.681 nan 8.250 nan 0.000 0.441 33 V N 4.846 124.600 119.914 -0.267 0.000 2.540 33 V HA 0.508 4.628 4.120 -0.000 0.000 0.302 33 V C -1.716 174.188 176.094 -0.316 0.000 1.035 33 V CA -0.573 61.618 62.300 -0.182 0.000 0.873 33 V CB 0.923 32.773 31.823 0.046 0.000 0.992 33 V HN 0.767 nan 8.190 nan 0.000 0.428 34 Y N 4.147 124.487 120.300 0.066 0.000 2.308 34 Y HA 0.695 5.245 4.550 -0.000 0.000 0.329 34 Y C 1.045 176.895 175.900 -0.083 0.000 1.111 34 Y CA 0.276 58.371 58.100 -0.009 0.000 1.179 34 Y CB 1.850 40.288 38.460 -0.036 0.000 1.201 34 Y HN 0.908 nan 8.280 nan 0.000 0.483 35 T N -0.938 113.544 114.554 -0.120 0.000 2.907 35 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 35 T C -2.391 171.911 174.700 -0.663 0.000 1.066 35 T CA -2.539 59.182 62.100 -0.631 0.000 1.012 35 T CB 1.898 70.522 68.868 -0.406 0.000 1.184 35 T HN 0.238 nan 8.240 nan 0.000 0.522 36 P HA 0.082 nan 4.420 nan 0.000 0.231 36 P C -0.042 176.690 177.300 -0.946 0.000 1.158 36 P CA 0.768 63.302 63.100 -0.943 0.000 0.763 36 P CB -0.297 30.707 31.700 -1.161 0.000 0.805 37 Y N -1.511 118.607 120.300 -0.304 0.000 2.584 37 Y HA 0.472 5.022 4.550 -0.000 0.000 0.254 37 Y C 1.610 177.441 175.900 -0.116 0.000 1.177 37 Y CA 0.161 58.167 58.100 -0.157 0.000 1.216 37 Y CB 0.236 38.640 38.460 -0.094 0.000 1.172 37 Y HN -0.015 nan 8.280 nan 0.000 0.529 38 G N 1.442 110.213 108.800 -0.049 0.000 2.472 38 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.205 38 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.205 38 G C -0.782 174.116 174.900 -0.003 0.000 1.270 38 G CA -0.521 44.574 45.100 -0.008 0.000 0.974 38 G HN 0.306 nan 8.290 nan 0.000 0.542 39 E N 0.391 120.584 120.200 -0.012 0.000 2.214 39 E HA 0.677 5.027 4.350 -0.000 0.000 0.274 39 E C -2.698 173.871 176.600 -0.051 0.000 0.977 39 E CA -1.957 54.412 56.400 -0.051 0.000 0.827 39 E CB 1.926 31.580 29.700 -0.077 0.000 1.130 39 E HN 0.326 nan 8.360 nan 0.000 0.394 40 P HA 0.006 nan 4.420 nan 0.000 0.271 40 P C 0.212 177.459 177.300 -0.087 0.000 1.233 40 P CA -0.208 62.861 63.100 -0.053 0.000 0.789 40 P CB 0.570 32.251 31.700 -0.031 0.000 0.951 41 S N -0.954 114.678 115.700 -0.114 0.000 2.462 41 S HA -0.106 4.364 4.470 -0.000 0.000 0.243 41 S C 0.586 175.132 174.600 -0.091 0.000 1.003 41 S CA 1.423 59.546 58.200 -0.129 0.000 0.970 41 S CB -0.538 62.557 63.200 -0.175 0.000 0.762 41 S HN 0.628 nan 8.310 nan 0.000 0.510 42 D N -1.196 119.160 120.400 -0.074 0.000 2.769 42 D HA 0.178 4.818 4.640 -0.000 0.000 0.309 42 D C -1.641 174.621 176.300 -0.062 0.000 1.315 42 D CA -0.692 53.271 54.000 -0.060 0.000 0.780 42 D CB 0.292 41.066 40.800 -0.043 0.000 1.312 42 D HN -0.176 nan 8.370 nan 0.000 0.437 43 N N 0.199 118.862 118.700 -0.061 0.000 2.416 43 N HA 0.272 5.012 4.740 -0.000 0.000 0.246 43 N C -0.112 175.370 175.510 -0.047 0.000 1.260 43 N CA 0.282 53.293 53.050 -0.065 0.000 0.897 43 N CB 0.389 38.839 38.487 -0.061 0.000 1.110 43 N HN 0.318 nan 8.380 nan 0.000 0.439 44 I N 1.424 121.970 120.570 -0.039 0.000 2.428 44 I HA 0.310 4.479 4.170 -0.000 0.000 0.296 44 I C 0.300 176.401 176.117 -0.027 0.000 0.985 44 I CA -0.529 60.764 61.300 -0.013 0.000 1.260 44 I CB 1.048 39.048 38.000 0.001 0.000 1.389 44 I HN 0.202 nan 8.210 nan 0.000 0.484 45 I N 6.358 126.920 120.570 -0.012 0.000 2.355 45 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 45 I C -0.835 175.306 176.117 0.041 0.000 0.999 45 I CA -0.725 60.522 61.300 -0.089 0.000 1.163 45 I CB 1.414 39.205 38.000 -0.348 0.000 1.316 45 I HN 0.232 nan 8.210 nan 0.000 0.454 46 L N 5.904 127.138 121.223 0.017 0.000 2.307 46 L HA 0.790 5.130 4.340 -0.000 0.000 0.282 46 L C 0.427 177.351 176.870 0.089 0.000 1.051 46 L CA 0.068 54.948 54.840 0.067 0.000 0.804 46 L CB 1.383 43.463 42.059 0.034 0.000 1.197 46 L HN 0.685 nan 8.230 nan 0.000 0.431 47 G N 2.371 111.264 108.800 0.156 0.000 2.660 47 G HA2 0.595 4.555 3.960 -0.000 0.000 0.290 47 G HA3 0.595 4.555 3.960 -0.000 0.000 0.290 47 G C -1.548 173.446 174.900 0.156 0.000 1.432 47 G CA -0.482 44.723 45.100 0.175 0.000 0.807 47 G HN 0.418 nan 8.290 nan 0.000 0.485 48 E N -0.716 119.559 120.200 0.125 0.000 2.212 48 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 48 E C -1.290 175.362 176.600 0.087 0.000 0.902 48 E CA -0.680 55.774 56.400 0.090 0.000 0.779 48 E CB 2.869 32.603 29.700 0.056 0.000 1.172 48 E HN 0.323 nan 8.360 nan 0.000 0.409 49 L N 3.131 124.398 121.223 0.074 0.000 2.471 49 L HA 0.257 4.597 4.340 -0.000 0.000 0.263 49 L C -0.814 176.073 176.870 0.028 0.000 0.985 49 L CA -0.109 54.763 54.840 0.053 0.000 0.868 49 L CB 0.558 42.683 42.059 0.111 0.000 1.203 49 L HN 0.645 nan 8.230 nan 0.000 0.429 50 E N 3.333 123.538 120.200 0.009 0.000 2.297 50 E HA -0.270 4.080 4.350 -0.000 0.000 0.228 50 E C 0.923 177.527 176.600 0.007 0.000 1.213 50 E CA 0.683 57.085 56.400 0.003 0.000 0.712 50 E CB -1.511 28.188 29.700 -0.001 0.000 1.202 50 E HN 1.205 nan 8.360 nan 0.000 0.376 51 G N 0.258 109.066 108.800 0.013 0.000 2.168 51 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.263 51 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.263 51 G C 0.275 175.186 174.900 0.018 0.000 0.977 51 G CA 0.710 45.819 45.100 0.015 0.000 0.659 51 G HN 0.319 nan 8.290 nan 0.000 0.533 52 R N 0.558 121.070 120.500 0.020 0.000 2.255 52 R HA 0.567 4.907 4.340 -0.000 0.000 0.326 52 R C 0.223 176.544 176.300 0.035 0.000 0.986 52 R CA -0.518 55.593 56.100 0.018 0.000 0.847 52 R CB 0.566 30.865 30.300 -0.002 0.000 1.111 52 R HN 0.203 nan 8.270 nan 0.000 0.452 53 K N 2.697 123.118 120.400 0.035 0.000 2.316 53 K HA 0.274 4.594 4.320 -0.000 0.000 0.289 53 K C -0.853 175.769 176.600 0.036 0.000 1.070 53 K CA -0.296 56.016 56.287 0.043 0.000 0.928 53 K CB 1.233 33.754 32.500 0.035 0.000 1.039 53 K HN 0.224 nan 8.250 nan 0.000 0.480 54 V N 1.982 121.927 119.914 0.053 0.000 2.769 54 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 54 V C -0.598 175.509 176.094 0.021 0.000 1.061 54 V CA -0.992 61.311 62.300 0.006 0.000 0.931 54 V CB 1.849 33.683 31.823 0.018 0.000 1.010 54 V HN 0.844 nan 8.190 nan 0.000 0.433 55 A N 3.735 126.511 122.820 -0.073 0.000 2.330 55 A HA 0.877 5.197 4.320 -0.000 0.000 0.313 55 A C -1.255 176.270 177.584 -0.098 0.000 1.124 55 A CA -0.305 51.726 52.037 -0.011 0.000 0.774 55 A CB 0.606 19.601 19.000 -0.010 0.000 1.198 55 A HN 0.574 nan 8.150 nan 0.000 0.465 56 F N 2.010 121.955 119.950 -0.008 0.000 2.436 56 F HA 0.620 5.147 4.527 -0.000 0.000 0.340 56 F C -0.133 175.653 175.800 -0.023 0.000 1.113 56 F CA -0.789 57.211 58.000 0.000 0.000 1.022 56 F CB 2.161 41.171 39.000 0.017 0.000 1.128 56 F HN 0.375 nan 8.300 nan 0.000 0.466 57 L N 7.083 128.395 121.223 0.149 0.000 2.518 57 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 57 L C -2.721 174.182 176.870 0.056 0.000 0.982 57 L CA -2.615 52.269 54.840 0.072 0.000 0.873 57 L CB 1.398 43.473 42.059 0.027 0.000 1.198 57 L HN 0.188 nan 8.230 nan 0.000 0.427 58 P HA 0.180 nan 4.420 nan 0.000 0.275 58 P C 0.309 177.570 177.300 -0.064 0.000 1.276 58 P CA -0.313 62.807 63.100 0.034 0.000 0.782 58 P CB 0.477 32.212 31.700 0.058 0.000 0.851 59 R N 3.892 124.312 120.500 -0.133 0.000 2.159 59 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 59 R C 0.924 176.941 176.300 -0.471 0.000 1.131 59 R CA 1.220 57.136 56.100 -0.308 0.000 0.982 59 R CB -0.739 29.343 30.300 -0.364 0.000 0.868 59 R HN 0.520 nan 8.270 nan 0.000 0.453 60 H N 0.329 119.264 119.070 -0.226 0.000 2.539 60 H HA 0.253 4.808 4.556 -0.000 0.000 0.269 60 H C 0.708 175.889 175.328 -0.245 0.000 0.980 60 H CA 0.807 56.641 56.048 -0.357 0.000 1.152 60 H CB 0.651 29.910 29.762 -0.839 0.000 1.407 60 H HN 0.522 nan 8.280 nan 0.000 0.564 61 G N 0.997 109.748 108.800 -0.081 0.000 2.692 61 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 61 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 61 G C 0.530 175.435 174.900 0.008 0.000 1.243 61 G CA -0.252 44.823 45.100 -0.042 0.000 0.782 61 G HN 0.274 nan 8.290 nan 0.000 0.625 62 R N 0.763 121.272 120.500 0.016 0.000 2.096 62 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 62 R C 2.635 178.973 176.300 0.064 0.000 1.139 62 R CA 2.090 58.214 56.100 0.041 0.000 0.952 62 R CB -0.277 30.038 30.300 0.026 0.000 0.854 62 R HN 0.905 nan 8.270 nan 0.000 0.436 63 G N -1.390 107.445 108.800 0.058 0.000 3.383 63 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.251 63 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.251 63 G C -0.526 174.462 174.900 0.147 0.000 1.203 63 G CA -0.189 44.959 45.100 0.081 0.000 0.852 63 G HN 0.571 nan 8.290 nan 0.000 0.531 64 H N -0.663 118.431 119.070 0.040 0.000 2.672 64 H HA -0.193 4.363 4.556 -0.000 0.000 0.325 64 H C 1.677 177.017 175.328 0.020 0.000 1.158 64 H CA 0.574 56.647 56.048 0.042 0.000 1.134 64 H CB -0.556 29.195 29.762 -0.018 0.000 1.553 64 H HN 0.467 nan 8.280 nan 0.000 0.419 65 R N 0.675 121.218 120.500 0.072 0.000 2.312 65 R HA 0.258 4.598 4.340 -0.000 0.000 0.205 65 R C 0.120 176.428 176.300 0.013 0.000 0.904 65 R CA 0.547 56.677 56.100 0.050 0.000 1.052 65 R CB 0.869 31.183 30.300 0.023 0.000 1.014 65 R HN 0.304 nan 8.270 nan 0.000 0.503 66 I N 3.306 123.864 120.570 -0.019 0.000 2.355 66 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 66 I C -2.232 173.893 176.117 0.013 0.000 0.999 66 I CA -2.620 58.646 61.300 -0.056 0.000 1.163 66 I CB 1.818 39.741 38.000 -0.128 0.000 1.316 66 I HN -0.229 nan 8.210 nan 0.000 0.454 67 P HA 0.255 nan 4.420 nan 0.000 0.276 67 P C -2.362 174.948 177.300 0.017 0.000 1.252 67 P CA -1.618 61.509 63.100 0.045 0.000 0.802 67 P CB 0.485 32.204 31.700 0.032 0.000 1.035 68 P HA -0.230 nan 4.420 nan 0.000 0.217 68 P C 1.487 178.900 177.300 0.188 0.000 1.158 68 P CA 1.919 65.153 63.100 0.222 0.000 0.887 68 P CB -0.618 31.248 31.700 0.275 0.000 0.792 69 H N -1.892 117.233 119.070 0.092 0.000 2.555 69 H HA 0.150 4.706 4.556 -0.000 0.000 0.269 69 H C 0.944 176.298 175.328 0.044 0.000 0.988 69 H CA 0.828 56.920 56.048 0.074 0.000 1.178 69 H CB -0.301 29.484 29.762 0.039 0.000 1.373 69 H HN 0.081 nan 8.280 nan 0.000 0.588 70 K N 0.977 121.138 120.400 -0.399 0.000 2.358 70 K HA 0.288 4.607 4.320 -0.000 0.000 0.200 70 K C 0.603 177.053 176.600 -0.249 0.000 1.030 70 K CA -0.383 55.720 56.287 -0.307 0.000 1.097 70 K CB 0.927 33.202 32.500 -0.375 0.000 0.862 70 K HN 0.288 nan 8.250 nan 0.000 0.534 71 I N 2.689 123.065 120.570 -0.325 0.000 2.618 71 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 71 I C 0.844 176.631 176.117 -0.550 0.000 1.146 71 I CA -0.045 60.912 61.300 -0.571 0.000 1.425 71 I CB 0.196 37.576 38.000 -1.034 0.000 1.383 71 I HN -0.053 nan 8.210 nan 0.000 0.562 72 N N 6.635 125.100 118.700 -0.391 0.000 2.895 72 N HA 0.029 4.769 4.740 -0.000 0.000 0.277 72 N C 0.567 175.922 175.510 -0.259 0.000 1.185 72 N CA 0.158 53.067 53.050 -0.234 0.000 1.106 72 N CB 0.090 38.499 38.487 -0.130 0.000 1.422 72 N HN 0.379 nan 8.380 nan 0.000 0.521 73 Y N 1.537 121.729 120.300 -0.180 0.000 2.165 73 Y HA -0.138 4.411 4.550 -0.000 0.000 0.286 73 Y C 2.229 178.000 175.900 -0.215 0.000 1.155 73 Y CA 1.379 59.358 58.100 -0.201 0.000 1.164 73 Y CB 0.097 38.397 38.460 -0.266 0.000 0.978 73 Y HN 0.373 nan 8.280 nan 0.000 0.513 74 R N -0.290 120.098 120.500 -0.187 0.000 2.081 74 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 74 R C 2.528 178.876 176.300 0.081 0.000 1.131 74 R CA 1.120 57.017 56.100 -0.338 0.000 0.960 74 R CB -0.627 29.127 30.300 -0.910 0.000 0.856 74 R HN 0.341 nan 8.270 nan 0.000 0.436 75 A N 1.590 124.464 122.820 0.090 0.000 1.902 75 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 75 A C 1.724 179.436 177.584 0.214 0.000 1.181 75 A CA 1.485 53.648 52.037 0.210 0.000 0.623 75 A CB -0.418 18.640 19.000 0.096 0.000 0.818 75 A HN 0.237 nan 8.150 nan 0.000 0.443 76 N N 0.312 119.069 118.700 0.095 0.000 2.084 76 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 76 N C 1.549 177.150 175.510 0.150 0.000 1.030 76 N CA 1.512 54.608 53.050 0.077 0.000 0.849 76 N CB -0.360 38.117 38.487 -0.017 0.000 1.012 76 N HN 0.379 nan 8.380 nan 0.000 0.423 77 I N -0.770 119.921 120.570 0.202 0.000 2.353 77 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 77 I C 2.161 178.443 176.117 0.276 0.000 1.119 77 I CA 0.478 61.922 61.300 0.240 0.000 1.417 77 I CB -1.014 37.156 38.000 0.283 0.000 1.078 77 I HN 0.248 nan 8.210 nan 0.000 0.421 78 W N 2.034 123.457 121.300 0.206 0.000 2.358 78 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 78 W C 2.645 179.192 176.519 0.046 0.000 1.208 78 W CA 2.409 59.804 57.345 0.084 0.000 1.274 78 W CB 0.010 29.590 29.460 0.199 0.000 1.138 78 W HN 0.114 nan 8.180 nan 0.000 0.515 79 A N 0.256 123.330 122.820 0.424 0.000 1.877 79 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 79 A C 2.025 179.618 177.584 0.015 0.000 1.186 79 A CA 1.896 54.084 52.037 0.251 0.000 0.620 79 A CB -1.148 17.982 19.000 0.216 0.000 0.822 79 A HN 0.369 nan 8.150 nan 0.000 0.443 80 L N -0.780 120.458 121.223 0.026 0.000 2.042 80 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 80 L C 2.613 179.427 176.870 -0.094 0.000 1.076 80 L CA 1.936 56.766 54.840 -0.017 0.000 0.749 80 L CB -0.440 41.633 42.059 0.023 0.000 0.893 80 L HN 0.378 nan 8.230 nan 0.000 0.432 81 K N 0.695 120.999 120.400 -0.160 0.000 2.057 81 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 81 K C 2.255 178.643 176.600 -0.353 0.000 1.049 81 K CA 1.847 57.982 56.287 -0.254 0.000 0.931 81 K CB -0.376 31.919 32.500 -0.342 0.000 0.714 81 K HN 0.338 nan 8.250 nan 0.000 0.440 82 S N -0.075 115.302 115.700 -0.538 0.000 2.469 82 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 82 S C 1.691 176.141 174.600 -0.251 0.000 0.998 82 S CA 0.980 58.855 58.200 -0.543 0.000 0.957 82 S CB -0.415 62.286 63.200 -0.833 0.000 0.764 82 S HN 0.346 nan 8.310 nan 0.000 0.514 83 L N 0.646 121.769 121.223 -0.167 0.000 2.591 83 L HA 0.349 4.688 4.340 -0.000 0.000 0.228 83 L C 1.836 178.662 176.870 -0.073 0.000 1.133 83 L CA 0.373 55.161 54.840 -0.086 0.000 0.880 83 L CB -0.414 41.617 42.059 -0.047 0.000 1.033 83 L HN 0.593 nan 8.230 nan 0.000 0.450 84 G N -0.093 108.647 108.800 -0.100 0.000 2.144 84 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 84 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 84 G C 0.247 175.120 174.900 -0.046 0.000 0.988 84 G CA -0.120 44.937 45.100 -0.072 0.000 0.659 84 G HN 0.051 nan 8.290 nan 0.000 0.522 85 V N 0.248 120.135 119.914 -0.044 0.000 2.599 85 V HA 0.307 4.427 4.120 -0.000 0.000 0.300 85 V C 1.488 177.569 176.094 -0.021 0.000 1.034 85 V CA 1.658 63.953 62.300 -0.007 0.000 1.115 85 V CB 1.488 33.311 31.823 0.000 0.000 0.934 85 V HN 0.387 nan 8.190 nan 0.000 0.485 86 K N 3.018 123.418 120.400 -0.000 0.000 2.387 86 K HA 0.224 4.544 4.320 -0.000 0.000 0.197 86 K C -0.447 176.038 176.600 -0.191 0.000 1.127 86 K CA 0.144 56.348 56.287 -0.139 0.000 0.950 86 K CB 0.490 32.844 32.500 -0.243 0.000 1.017 86 K HN 0.668 nan 8.250 nan 0.000 0.519 87 W N 0.617 121.899 121.300 -0.031 0.000 2.520 87 W HA 0.530 5.190 4.660 -0.000 0.000 0.323 87 W C -0.916 175.577 176.519 -0.044 0.000 1.062 87 W CA -0.813 56.509 57.345 -0.038 0.000 1.215 87 W CB 1.422 30.838 29.460 -0.075 0.000 1.340 87 W HN -0.430 nan 8.180 nan 0.000 0.516 88 V N 5.219 125.251 119.914 0.197 0.000 2.482 88 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 88 V C -0.424 175.616 176.094 -0.091 0.000 1.026 88 V CA -0.952 61.391 62.300 0.070 0.000 0.856 88 V CB 1.174 33.102 31.823 0.176 0.000 1.001 88 V HN 0.393 nan 8.190 nan 0.000 0.424 89 I N 4.429 124.918 120.570 -0.134 0.000 2.312 89 I HA 0.659 4.829 4.170 -0.000 0.000 0.290 89 I C 0.586 176.557 176.117 -0.244 0.000 1.008 89 I CA -0.166 61.008 61.300 -0.209 0.000 1.226 89 I CB 1.560 39.452 38.000 -0.180 0.000 1.371 89 I HN 0.682 nan 8.210 nan 0.000 0.468 90 A N 6.841 129.449 122.820 -0.354 0.000 2.290 90 A HA 0.765 5.085 4.320 -0.000 0.000 0.310 90 A C -0.520 176.969 177.584 -0.158 0.000 1.202 90 A CA -0.449 51.445 52.037 -0.237 0.000 0.837 90 A CB 0.869 19.688 19.000 -0.301 0.000 1.139 90 A HN 0.456 nan 8.150 nan 0.000 0.509 91 V N 2.001 121.863 119.914 -0.087 0.000 2.495 91 V HA 0.748 4.868 4.120 -0.000 0.000 0.298 91 V C 0.182 176.272 176.094 -0.006 0.000 1.031 91 V CA -0.274 61.972 62.300 -0.090 0.000 0.871 91 V CB 1.545 33.305 31.823 -0.104 0.000 0.988 91 V HN 1.001 nan 8.190 nan 0.000 0.432 92 S N 3.363 119.068 115.700 0.008 0.000 2.541 92 S HA 0.817 5.287 4.470 -0.000 0.000 0.271 92 S C -0.453 174.191 174.600 0.074 0.000 1.133 92 S CA -0.039 58.223 58.200 0.104 0.000 0.876 92 S CB 1.815 65.141 63.200 0.210 0.000 1.105 92 S HN 1.310 nan 8.310 nan 0.000 0.470 93 A N 2.463 125.343 122.820 0.101 0.000 2.388 93 A HA 0.698 5.018 4.320 -0.000 0.000 0.257 93 A C 0.143 177.771 177.584 0.073 0.000 1.095 93 A CA -0.102 51.977 52.037 0.070 0.000 0.791 93 A CB -0.031 19.020 19.000 0.085 0.000 1.029 93 A HN 1.719 nan 8.150 nan 0.000 0.489 94 V N -0.268 119.665 119.914 0.031 0.000 3.049 94 V HA 0.919 5.038 4.120 -0.000 0.000 0.309 94 V C 0.219 176.309 176.094 -0.007 0.000 1.148 94 V CA -0.230 62.057 62.300 -0.022 0.000 0.990 94 V CB 1.367 33.124 31.823 -0.109 0.000 1.039 94 V HN 1.378 nan 8.190 nan 0.000 0.430 95 G N 0.795 109.587 108.800 -0.013 0.000 2.400 95 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 95 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 95 G C -0.287 174.639 174.900 0.044 0.000 1.154 95 G CA 0.003 45.108 45.100 0.009 0.000 0.852 95 G HN 1.278 nan 8.290 nan 0.000 0.511 96 S N 0.734 116.482 115.700 0.081 0.000 2.541 96 S HA 0.392 4.862 4.470 -0.000 0.000 0.283 96 S C 0.751 175.517 174.600 0.277 0.000 1.196 96 S CA -0.815 57.487 58.200 0.170 0.000 1.062 96 S CB 0.968 64.270 63.200 0.170 0.000 1.009 96 S HN 0.413 nan 8.310 nan 0.000 0.502 97 L N 4.399 125.753 121.223 0.219 0.000 2.769 97 L HA 0.384 4.724 4.340 -0.000 0.000 0.240 97 L C 0.525 177.434 176.870 0.065 0.000 1.163 97 L CA -0.228 54.763 54.840 0.252 0.000 0.962 97 L CB -0.181 42.004 42.059 0.210 0.000 1.258 97 L HN 0.643 nan 8.230 nan 0.000 0.513 98 R N -1.063 119.462 120.500 0.042 0.000 2.564 98 R HA 0.372 4.712 4.340 -0.000 0.000 0.284 98 R C 0.212 176.549 176.300 0.062 0.000 1.031 98 R CA -0.852 55.196 56.100 -0.088 0.000 0.904 98 R CB 1.156 31.280 30.300 -0.294 0.000 1.199 98 R HN -0.077 nan 8.270 nan 0.000 0.443 99 L N 1.067 122.264 121.223 -0.044 0.000 2.187 99 L HA -0.215 4.124 4.340 -0.000 0.000 0.213 99 L C 1.350 178.319 176.870 0.164 0.000 1.100 99 L CA 1.703 56.520 54.840 -0.038 0.000 0.765 99 L CB -0.506 41.445 42.059 -0.179 0.000 0.904 99 L HN 0.785 nan 8.230 nan 0.000 0.437 100 D N -1.913 118.555 120.400 0.114 0.000 2.355 100 D HA -0.156 4.484 4.640 -0.000 0.000 0.218 100 D C 0.330 176.824 176.300 0.324 0.000 1.004 100 D CA 0.298 54.410 54.000 0.187 0.000 0.880 100 D CB -0.119 40.761 40.800 0.133 0.000 0.911 100 D HN 0.137 nan 8.370 nan 0.000 0.528 101 Y N 1.659 121.960 120.300 0.000 0.000 2.454 101 Y HA 0.382 4.931 4.550 -0.000 0.000 0.345 101 Y C 0.599 176.553 175.900 0.089 0.000 0.970 101 Y CA -1.480 56.577 58.100 -0.072 0.000 1.204 101 Y CB 0.556 38.938 38.460 -0.129 0.000 1.122 101 Y HN -0.229 nan 8.280 nan 0.000 0.514 102 K N 4.653 125.191 120.400 0.231 0.000 2.123 102 K HA 0.487 4.807 4.320 -0.000 0.000 0.248 102 K C -2.753 173.807 176.600 -0.066 0.000 0.969 102 K CA -2.119 54.199 56.287 0.052 0.000 0.882 102 K CB 0.798 33.385 32.500 0.144 0.000 1.080 102 K HN 0.226 nan 8.250 nan 0.000 0.441 103 P HA -0.099 nan 4.420 nan 0.000 0.262 103 P C 0.601 177.880 177.300 -0.034 0.000 1.182 103 P CA 1.186 64.200 63.100 -0.144 0.000 0.761 103 P CB 0.447 32.045 31.700 -0.170 0.000 0.795 104 G N 2.280 111.091 108.800 0.017 0.000 2.308 104 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.221 104 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.221 104 G C 0.045 174.945 174.900 -0.001 0.000 1.032 104 G CA -0.270 44.843 45.100 0.022 0.000 0.623 104 G HN 0.498 nan 8.290 nan 0.000 0.506 105 D N 0.718 121.135 120.400 0.029 0.000 2.357 105 D HA 0.605 5.245 4.640 -0.000 0.000 0.242 105 D C 0.356 176.787 176.300 0.218 0.000 1.153 105 D CA 0.127 54.129 54.000 0.003 0.000 0.918 105 D CB 0.455 41.319 40.800 0.107 0.000 1.181 105 D HN 0.003 nan 8.370 nan 0.000 0.435 106 F N -0.248 119.654 119.950 -0.080 0.000 2.557 106 F HA 0.593 5.120 4.527 -0.000 0.000 0.336 106 F C 0.281 176.042 175.800 -0.065 0.000 1.058 106 F CA -1.318 56.645 58.000 -0.061 0.000 0.988 106 F CB 1.144 40.098 39.000 -0.075 0.000 1.275 106 F HN -0.098 nan 8.300 nan 0.000 0.488 107 V N 1.290 121.293 119.914 0.149 0.000 2.851 107 V HA 0.422 4.541 4.120 -0.000 0.000 0.307 107 V C -1.142 174.971 176.094 0.031 0.000 1.129 107 V CA -0.834 61.506 62.300 0.066 0.000 0.932 107 V CB 2.250 34.119 31.823 0.078 0.000 1.024 107 V HN 0.408 nan 8.190 nan 0.000 0.426 108 V N 6.058 125.978 119.914 0.010 0.000 2.266 108 V HA 0.358 4.478 4.120 -0.000 0.000 0.271 108 V C -2.152 173.906 176.094 -0.060 0.000 1.032 108 V CA -1.544 60.720 62.300 -0.060 0.000 0.806 108 V CB 1.494 33.289 31.823 -0.047 0.000 1.052 108 V HN 0.714 nan 8.190 nan 0.000 0.449 109 P HA 0.168 nan 4.420 nan 0.000 0.272 109 P C -0.030 177.204 177.300 -0.110 0.000 1.223 109 P CA 0.003 63.089 63.100 -0.023 0.000 0.784 109 P CB 1.009 32.770 31.700 0.102 0.000 0.923 110 N N 0.174 118.982 118.700 0.180 0.000 2.181 110 N HA 0.052 4.792 4.740 -0.000 0.000 0.207 110 N C 0.110 175.912 175.510 0.486 0.000 1.182 110 N CA 0.162 53.410 53.050 0.330 0.000 0.893 110 N CB 0.497 39.109 38.487 0.209 0.000 1.032 110 N HN 0.310 nan 8.380 nan 0.000 0.513 111 Q N 0.124 120.220 119.800 0.492 0.000 2.553 111 Q HA 0.486 4.826 4.340 -0.000 0.000 0.293 111 Q C -1.458 174.832 176.000 0.483 0.000 1.038 111 Q CA -0.613 55.398 55.803 0.346 0.000 0.777 111 Q CB 2.478 31.314 28.738 0.163 0.000 1.487 111 Q HN 0.232 nan 8.270 nan 0.000 0.426 112 F N -1.454 118.608 119.950 0.187 0.000 2.668 112 F HA 0.754 5.281 4.527 -0.000 0.000 0.309 112 F C -1.585 174.277 175.800 0.102 0.000 1.117 112 F CA -1.060 57.046 58.000 0.177 0.000 0.951 112 F CB 1.091 40.147 39.000 0.093 0.000 1.323 112 F HN 0.369 nan 8.300 nan 0.000 0.451 113 I N 2.112 122.953 120.570 0.452 0.000 2.447 113 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 113 I C -1.379 174.942 176.117 0.340 0.000 1.023 113 I CA -0.602 60.880 61.300 0.302 0.000 1.083 113 I CB 1.770 39.932 38.000 0.270 0.000 1.245 113 I HN 0.623 nan 8.210 nan 0.000 0.434 114 D N 7.606 128.194 120.400 0.314 0.000 2.339 114 D HA 0.268 4.908 4.640 -0.000 0.000 0.241 114 D C 0.148 176.488 176.300 0.066 0.000 1.183 114 D CA -0.093 54.012 54.000 0.174 0.000 0.859 114 D CB 0.965 41.869 40.800 0.173 0.000 1.067 114 D HN 0.275 nan 8.370 nan 0.000 0.484 115 M N 2.680 122.275 119.600 -0.008 0.000 2.589 115 M HA 0.072 4.552 4.480 -0.000 0.000 0.344 115 M C 0.377 176.673 176.300 -0.006 0.000 1.168 115 M CA -0.206 55.068 55.300 -0.044 0.000 0.956 115 M CB -0.418 32.035 32.600 -0.244 0.000 1.370 115 M HN 0.391 nan 8.290 nan 0.000 0.518 116 T N -1.045 113.528 114.554 0.030 0.000 2.726 116 T HA 0.332 4.682 4.350 -0.000 0.000 0.294 116 T C 0.948 175.716 174.700 0.114 0.000 1.013 116 T CA -0.034 62.113 62.100 0.078 0.000 0.996 116 T CB 1.626 70.565 68.868 0.120 0.000 1.016 116 T HN 0.385 nan 8.240 nan 0.000 0.529 117 K N -0.544 119.937 120.400 0.136 0.000 2.550 117 K HA 0.336 4.655 4.320 -0.000 0.000 0.205 117 K C 1.418 178.114 176.600 0.161 0.000 1.429 117 K CA 0.031 56.396 56.287 0.131 0.000 0.997 117 K CB 0.725 33.272 32.500 0.078 0.000 1.328 117 K HN 0.669 nan 8.250 nan 0.000 0.546 118 G N 1.749 110.627 108.800 0.130 0.000 4.379 118 G HA2 0.193 4.153 3.960 -0.000 0.000 0.290 118 G HA3 0.193 4.153 3.960 -0.000 0.000 0.290 118 G C -0.310 174.592 174.900 0.004 0.000 1.065 118 G CA -0.424 44.735 45.100 0.098 0.000 0.833 118 G HN -0.097 nan 8.290 nan 0.000 0.512 119 R N -0.355 120.065 120.500 -0.133 0.000 2.517 119 R HA 0.562 4.902 4.340 -0.000 0.000 0.250 119 R C -0.497 175.378 176.300 -0.709 0.000 1.213 119 R CA -0.432 55.419 56.100 -0.415 0.000 1.146 119 R CB 0.307 30.291 30.300 -0.526 0.000 1.279 119 R HN 0.016 nan 8.270 nan 0.000 0.597 120 T N 1.455 115.636 114.554 -0.622 0.000 2.743 120 T HA 0.210 4.560 4.350 -0.000 0.000 0.292 120 T C -0.006 174.269 174.700 -0.708 0.000 0.972 120 T CA -0.253 61.546 62.100 -0.501 0.000 0.967 120 T CB 0.244 68.943 68.868 -0.282 0.000 0.926 120 T HN 0.434 nan 8.240 nan 0.000 0.459 121 Y N 1.763 121.970 120.300 -0.155 0.000 2.466 121 Y HA 0.291 4.841 4.550 -0.000 0.000 0.272 121 Y C 1.612 177.392 175.900 -0.201 0.000 1.169 121 Y CA -0.275 57.715 58.100 -0.182 0.000 1.285 121 Y CB 0.765 39.159 38.460 -0.110 0.000 1.078 121 Y HN 0.528 nan 8.280 nan 0.000 0.523 122 T N -2.397 112.072 114.554 -0.142 0.000 2.769 122 T HA 0.278 4.628 4.350 -0.000 0.000 0.306 122 T C -0.541 174.006 174.700 -0.255 0.000 1.400 122 T CA -0.541 61.487 62.100 -0.119 0.000 1.007 122 T CB 0.452 69.377 68.868 0.094 0.000 1.392 122 T HN -0.133 nan 8.240 nan 0.000 0.500 123 F N 0.698 120.582 119.950 -0.111 0.000 2.746 123 F HA 0.480 5.007 4.527 -0.000 0.000 0.297 123 F C 0.443 176.020 175.800 -0.372 0.000 1.113 123 F CA -0.429 57.382 58.000 -0.314 0.000 1.367 123 F CB 0.257 38.955 39.000 -0.504 0.000 1.111 123 F HN 0.360 nan 8.300 nan 0.000 0.590 124 F N 0.804 120.849 119.950 0.158 0.000 2.329 124 F HA 0.252 4.779 4.527 -0.000 0.000 0.362 124 F C 0.691 176.518 175.800 0.045 0.000 1.113 124 F CA -0.601 57.453 58.000 0.091 0.000 1.212 124 F CB 0.065 39.083 39.000 0.031 0.000 1.509 124 F HN -0.130 nan 8.300 nan 0.000 0.546 125 D N 1.658 122.159 120.400 0.169 0.000 2.349 125 D HA 0.260 4.899 4.640 -0.000 0.000 0.214 125 D C 1.122 177.487 176.300 0.108 0.000 1.063 125 D CA 0.536 54.607 54.000 0.119 0.000 0.847 125 D CB 0.636 41.491 40.800 0.090 0.000 0.933 125 D HN 0.642 nan 8.370 nan 0.000 0.513 126 G N 2.069 110.949 108.800 0.133 0.000 2.576 126 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 126 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 126 G C -1.935 173.021 174.900 0.093 0.000 1.242 126 G CA -0.576 44.586 45.100 0.103 0.000 0.819 126 G HN -0.078 nan 8.290 nan 0.000 0.655 127 P HA 0.145 nan 4.420 nan 0.000 0.245 127 P C 0.512 177.864 177.300 0.087 0.000 1.212 127 P CA 0.631 63.775 63.100 0.073 0.000 0.774 127 P CB 0.270 32.002 31.700 0.053 0.000 0.999 128 T N 1.241 115.875 114.554 0.134 0.000 2.743 128 T HA 0.307 4.657 4.350 -0.000 0.000 0.293 128 T C 0.004 174.789 174.700 0.140 0.000 0.945 128 T CA -0.252 61.934 62.100 0.143 0.000 1.030 128 T CB 1.616 70.619 68.868 0.225 0.000 0.912 128 T HN -0.250 nan 8.240 nan 0.000 0.483 129 V N 3.195 123.123 119.914 0.022 0.000 2.394 129 V HA 0.766 4.886 4.120 -0.000 0.000 0.282 129 V C 0.204 176.146 176.094 -0.254 0.000 1.031 129 V CA -0.633 61.624 62.300 -0.071 0.000 0.881 129 V CB 1.081 32.890 31.823 -0.023 0.000 0.982 129 V HN 1.065 nan 8.190 nan 0.000 0.451 130 A N 4.088 126.612 122.820 -0.494 0.000 2.475 130 A HA 0.814 5.134 4.320 -0.000 0.000 0.301 130 A C -0.839 176.347 177.584 -0.664 0.000 1.059 130 A CA -0.568 51.082 52.037 -0.645 0.000 0.710 130 A CB 1.364 19.624 19.000 -1.232 0.000 1.288 130 A HN 0.872 nan 8.150 nan 0.000 0.408 131 H N 1.809 120.768 119.070 -0.185 0.000 2.716 131 H HA 0.239 4.795 4.556 -0.000 0.000 0.260 131 H C -0.637 174.633 175.328 -0.097 0.000 1.280 131 H CA -0.365 55.621 56.048 -0.103 0.000 1.506 131 H CB 1.206 30.924 29.762 -0.074 0.000 1.514 131 H HN 0.457 nan 8.280 nan 0.000 0.502 132 V N 2.931 122.831 119.914 -0.024 0.000 2.655 132 V HA -0.001 4.119 4.120 -0.000 0.000 0.300 132 V C 0.645 176.737 176.094 -0.003 0.000 1.044 132 V CA 0.194 62.483 62.300 -0.019 0.000 1.095 132 V CB 1.329 33.148 31.823 -0.007 0.000 0.952 132 V HN 0.746 nan 8.190 nan 0.000 0.485 133 S N 7.127 122.817 115.700 -0.016 0.000 2.545 133 S HA 0.444 4.914 4.470 -0.000 0.000 0.275 133 S C 0.073 174.648 174.600 -0.042 0.000 1.299 133 S CA -0.396 57.787 58.200 -0.028 0.000 1.048 133 S CB 0.472 63.654 63.200 -0.029 0.000 0.938 133 S HN 0.804 nan 8.310 nan 0.000 0.496 134 M N 4.287 123.846 119.600 -0.068 0.000 3.017 134 M HA 0.245 4.725 4.480 -0.000 0.000 0.423 134 M C 1.367 177.573 176.300 -0.157 0.000 1.395 134 M CA -0.370 54.866 55.300 -0.107 0.000 0.816 134 M CB 0.312 32.846 32.600 -0.109 0.000 1.440 134 M HN 0.810 nan 8.290 nan 0.000 0.506 135 A N 0.557 123.312 122.820 -0.109 0.000 1.917 135 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 135 A C 0.617 178.144 177.584 -0.095 0.000 1.182 135 A CA 1.536 53.511 52.037 -0.102 0.000 0.633 135 A CB -0.133 18.829 19.000 -0.063 0.000 0.819 135 A HN 0.468 nan 8.150 nan 0.000 0.448 136 D N -0.905 119.458 120.400 -0.062 0.000 2.432 136 D HA 0.240 4.880 4.640 -0.000 0.000 0.265 136 D C -1.971 174.305 176.300 -0.040 0.000 1.160 136 D CA -1.263 52.729 54.000 -0.012 0.000 0.911 136 D CB 1.054 41.874 40.800 0.032 0.000 1.052 136 D HN 0.242 nan 8.370 nan 0.000 0.508 137 P HA -0.117 nan 4.420 nan 0.000 0.220 137 P C 0.308 177.434 177.300 -0.290 0.000 1.148 137 P CA 0.604 63.542 63.100 -0.270 0.000 0.803 137 P CB 0.336 31.782 31.700 -0.423 0.000 0.782 138 F N -0.637 119.411 119.950 0.162 0.000 2.411 138 F HA 0.335 4.862 4.527 -0.000 0.000 0.324 138 F C 1.143 177.032 175.800 0.148 0.000 1.086 138 F CA -1.136 56.981 58.000 0.195 0.000 1.028 138 F CB 0.275 39.395 39.000 0.199 0.000 1.284 138 F HN -0.212 nan 8.300 nan 0.000 0.501 139 c N 2.584 121.414 118.600 0.383 0.000 2.322 139 c HA 0.193 4.763 4.570 -0.000 0.000 0.343 139 c C 1.713 175.952 174.090 0.249 0.000 1.190 139 c CA -0.514 55.965 56.329 0.250 0.000 1.704 139 c CB -1.161 41.480 42.510 0.217 0.000 2.293 139 c HN 0.932 nan 8.230 nan 0.000 0.523 140 E N 2.383 122.707 120.200 0.207 0.000 2.118 140 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 140 E C 1.779 178.522 176.600 0.238 0.000 0.992 140 E CA 1.970 58.483 56.400 0.188 0.000 0.804 140 E CB -0.416 29.362 29.700 0.130 0.000 0.741 140 E HN 0.958 nan 8.360 nan 0.000 0.458 141 H N -1.233 117.930 119.070 0.156 0.000 2.290 141 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 141 H C 2.006 177.503 175.328 0.281 0.000 1.087 141 H CA 1.364 57.541 56.048 0.215 0.000 1.291 141 H CB -0.044 29.863 29.762 0.241 0.000 1.369 141 H HN 0.243 nan 8.280 nan 0.000 0.492 142 L N 1.256 122.760 121.223 0.469 0.000 2.056 142 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 142 L C 2.361 179.330 176.870 0.166 0.000 1.078 142 L CA 1.414 56.453 54.840 0.332 0.000 0.749 142 L CB -0.512 41.771 42.059 0.374 0.000 0.901 142 L HN 0.172 nan 8.230 nan 0.000 0.433 143 R N -0.518 120.078 120.500 0.160 0.000 2.083 143 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 143 R C 2.369 178.718 176.300 0.080 0.000 1.137 143 R CA 1.785 57.937 56.100 0.086 0.000 0.951 143 R CB -0.747 29.607 30.300 0.090 0.000 0.851 143 R HN 0.646 nan 8.270 nan 0.000 0.434 144 S N 0.862 116.633 115.700 0.118 0.000 2.383 144 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 144 S C 2.077 176.724 174.600 0.078 0.000 1.026 144 S CA 0.894 59.151 58.200 0.094 0.000 0.981 144 S CB -0.395 62.867 63.200 0.104 0.000 0.818 144 S HN 0.212 nan 8.310 nan 0.000 0.472 145 I N 1.448 122.073 120.570 0.092 0.000 2.315 145 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 145 I C 2.398 178.510 176.117 -0.008 0.000 1.117 145 I CA 1.223 62.540 61.300 0.028 0.000 1.404 145 I CB -0.527 37.452 38.000 -0.035 0.000 1.071 145 I HN 0.297 nan 8.210 nan 0.000 0.419 146 I N 0.803 121.368 120.570 -0.008 0.000 2.226 146 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 146 I C 2.519 178.635 176.117 -0.001 0.000 1.100 146 I CA 1.505 62.793 61.300 -0.019 0.000 1.374 146 I CB -0.258 37.726 38.000 -0.027 0.000 1.057 146 I HN 0.185 nan 8.210 nan 0.000 0.413 147 L N 0.133 121.362 121.223 0.010 0.000 2.056 147 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 147 L C 2.184 179.055 176.870 0.002 0.000 1.078 147 L CA 1.167 56.011 54.840 0.007 0.000 0.749 147 L CB -0.707 41.361 42.059 0.015 0.000 0.901 147 L HN 0.238 nan 8.230 nan 0.000 0.433 148 D N -0.232 120.173 120.400 0.009 0.000 2.104 148 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 148 D C 2.390 178.687 176.300 -0.005 0.000 0.994 148 D CA 1.614 55.617 54.000 0.005 0.000 0.830 148 D CB -0.151 40.656 40.800 0.012 0.000 0.959 148 D HN 0.169 nan 8.370 nan 0.000 0.452 149 S N 0.571 116.266 115.700 -0.009 0.000 2.382 149 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 149 S C 2.109 176.703 174.600 -0.010 0.000 1.027 149 S CA 1.047 59.240 58.200 -0.011 0.000 0.991 149 S CB -0.216 62.973 63.200 -0.018 0.000 0.823 149 S HN 0.377 nan 8.310 nan 0.000 0.469 150 A N 1.958 124.773 122.820 -0.008 0.000 1.902 150 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 150 A C 2.077 179.636 177.584 -0.042 0.000 1.181 150 A CA 1.550 53.576 52.037 -0.018 0.000 0.623 150 A CB -0.497 18.496 19.000 -0.012 0.000 0.818 150 A HN 0.370 nan 8.150 nan 0.000 0.443 151 K N -0.413 119.966 120.400 -0.035 0.000 2.002 151 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 151 K C 1.425 178.006 176.600 -0.031 0.000 1.048 151 K CA 1.881 58.146 56.287 -0.037 0.000 0.930 151 K CB -0.371 32.114 32.500 -0.024 0.000 0.714 151 K HN 0.381 nan 8.250 nan 0.000 0.438 152 D N 0.870 121.257 120.400 -0.021 0.000 2.149 152 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 152 D C 1.827 178.115 176.300 -0.022 0.000 0.990 152 D CA 0.955 54.945 54.000 -0.017 0.000 0.839 152 D CB -0.075 40.719 40.800 -0.011 0.000 0.948 152 D HN 0.260 nan 8.370 nan 0.000 0.460 153 L N -0.674 120.534 121.223 -0.025 0.000 2.554 153 L HA 0.160 4.500 4.340 -0.000 0.000 0.226 153 L C 1.405 178.246 176.870 -0.048 0.000 1.137 153 L CA 0.366 55.189 54.840 -0.029 0.000 0.863 153 L CB -0.186 41.859 42.059 -0.022 0.000 0.985 153 L HN 0.095 nan 8.230 nan 0.000 0.451 154 G N 1.256 110.022 108.800 -0.057 0.000 2.176 154 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 154 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 154 G C 0.119 174.952 174.900 -0.113 0.000 1.024 154 G CA -0.125 44.932 45.100 -0.072 0.000 0.755 154 G HN 0.324 nan 8.290 nan 0.000 0.507 155 I N 1.754 122.241 120.570 -0.138 0.000 2.304 155 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 155 I C 0.894 176.850 176.117 -0.269 0.000 1.018 155 I CA -0.573 60.585 61.300 -0.238 0.000 1.260 155 I CB 1.200 39.038 38.000 -0.271 0.000 1.390 155 I HN 0.007 nan 8.210 nan 0.000 0.475 156 T N 5.022 119.394 114.554 -0.303 0.000 2.792 156 T HA 0.072 4.422 4.350 -0.000 0.000 0.286 156 T C 0.125 174.600 174.700 -0.375 0.000 0.970 156 T CA 0.402 62.314 62.100 -0.314 0.000 1.187 156 T CB -0.214 68.490 68.868 -0.272 0.000 0.915 156 T HN 0.585 nan 8.240 nan 0.000 0.529 157 T N 4.356 118.691 114.554 -0.364 0.000 3.050 157 T HA 0.190 4.540 4.350 -0.000 0.000 0.310 157 T C -0.484 174.003 174.700 -0.355 0.000 0.978 157 T CA -0.768 61.171 62.100 -0.267 0.000 1.013 157 T CB 0.533 69.348 68.868 -0.089 0.000 1.000 157 T HN 0.553 nan 8.240 nan 0.000 0.447 158 H N 2.779 121.739 119.070 -0.184 0.000 2.764 158 H HA 0.096 4.652 4.556 -0.000 0.000 0.341 158 H C 0.624 175.896 175.328 -0.093 0.000 1.072 158 H CA -0.089 55.827 56.048 -0.220 0.000 1.444 158 H CB 1.153 30.538 29.762 -0.628 0.000 1.458 158 H HN 0.700 nan 8.280 nan 0.000 0.572 159 D N 1.295 121.737 120.400 0.070 0.000 2.319 159 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 159 D C 0.144 176.503 176.300 0.099 0.000 1.094 159 D CA -0.267 53.773 54.000 0.065 0.000 0.856 159 D CB 0.203 41.034 40.800 0.052 0.000 0.915 159 D HN 0.511 nan 8.370 nan 0.000 0.517 160 K N -2.684 117.804 120.400 0.146 0.000 2.617 160 K HA 0.741 5.061 4.320 -0.000 0.000 0.293 160 K C -0.533 176.209 176.600 0.237 0.000 1.034 160 K CA -0.827 55.560 56.287 0.167 0.000 0.884 160 K CB 1.295 33.892 32.500 0.162 0.000 1.541 160 K HN 0.092 nan 8.250 nan 0.000 0.409 161 G N -0.074 108.867 108.800 0.234 0.000 2.386 161 G HA2 0.358 4.318 3.960 -0.000 0.000 0.302 161 G HA3 0.358 4.318 3.960 -0.000 0.000 0.302 161 G C -1.640 173.422 174.900 0.269 0.000 1.629 161 G CA -0.801 44.469 45.100 0.284 0.000 0.917 161 G HN 0.554 nan 8.290 nan 0.000 0.676 162 T N 1.706 116.410 114.554 0.249 0.000 2.743 162 T HA 0.436 4.786 4.350 -0.000 0.000 0.292 162 T C -0.940 173.961 174.700 0.334 0.000 0.972 162 T CA -0.119 62.148 62.100 0.279 0.000 0.967 162 T CB 0.863 69.854 68.868 0.205 0.000 0.926 162 T HN 0.504 nan 8.240 nan 0.000 0.459 163 Y N 5.060 125.522 120.300 0.270 0.000 2.367 163 Y HA 0.533 5.083 4.550 -0.000 0.000 0.342 163 Y C -0.330 175.690 175.900 0.201 0.000 0.979 163 Y CA -1.862 56.377 58.100 0.232 0.000 1.161 163 Y CB 0.262 38.886 38.460 0.275 0.000 1.155 163 Y HN 0.622 nan 8.280 nan 0.000 0.503 164 I N 6.919 127.670 120.570 0.302 0.000 2.342 164 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 164 I C -0.892 175.324 176.117 0.163 0.000 1.010 164 I CA -0.292 61.102 61.300 0.156 0.000 1.308 164 I CB 0.267 38.175 38.000 -0.154 0.000 1.400 164 I HN 0.769 nan 8.210 nan 0.000 0.488 165 C N 8.948 128.369 119.300 0.201 0.000 2.255 165 C HA 0.567 5.026 4.460 -0.000 0.000 0.326 165 C C 0.238 175.218 174.990 -0.016 0.000 1.258 165 C CA -0.748 58.387 59.018 0.196 0.000 1.676 165 C CB -0.924 26.880 27.740 0.107 0.000 2.314 165 C HN 0.683 nan 8.230 nan 0.000 0.509 166 I N 2.942 123.493 120.570 -0.031 0.000 2.793 166 I HA 0.605 4.775 4.170 -0.000 0.000 0.313 166 I C 1.075 177.201 176.117 0.016 0.000 0.998 166 I CA -0.470 60.794 61.300 -0.060 0.000 1.140 166 I CB 0.917 38.887 38.000 -0.050 0.000 1.327 166 I HN 0.507 nan 8.210 nan 0.000 0.491 167 E N 2.782 122.995 120.200 0.022 0.000 2.072 167 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 167 E C 1.075 177.681 176.600 0.009 0.000 0.985 167 E CA 1.540 57.957 56.400 0.028 0.000 0.801 167 E CB -0.565 29.148 29.700 0.021 0.000 0.750 167 E HN 1.074 nan 8.360 nan 0.000 0.452 168 G N -0.004 108.787 108.800 -0.015 0.000 2.641 168 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 168 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 168 G C -1.378 173.438 174.900 -0.139 0.000 1.315 168 G CA 0.199 45.257 45.100 -0.070 0.000 0.907 168 G HN 0.306 nan 8.290 nan 0.000 0.572 169 P HA 0.017 nan 4.420 nan 0.000 0.229 169 P C 1.002 178.153 177.300 -0.248 0.000 1.160 169 P CA 1.063 64.083 63.100 -0.134 0.000 0.777 169 P CB -0.075 31.600 31.700 -0.042 0.000 0.814 170 R N -0.409 119.990 120.500 -0.168 0.000 2.734 170 R HA 0.203 4.543 4.340 -0.000 0.000 0.266 170 R C -0.319 175.889 176.300 -0.153 0.000 1.044 170 R CA -0.316 55.701 56.100 -0.138 0.000 1.128 170 R CB -0.178 30.103 30.300 -0.031 0.000 1.010 170 R HN -0.180 nan 8.270 nan 0.000 0.461 171 F N 0.512 120.481 119.950 0.032 0.000 2.378 171 F HA 0.206 4.733 4.527 -0.000 0.000 0.319 171 F C 0.887 176.717 175.800 0.050 0.000 1.155 171 F CA -0.286 57.738 58.000 0.040 0.000 1.157 171 F CB 1.119 40.129 39.000 0.018 0.000 1.252 171 F HN 0.577 nan 8.300 nan 0.000 0.550 172 S N 0.204 116.097 115.700 0.322 0.000 2.566 172 S HA 0.047 4.517 4.470 -0.000 0.000 0.280 172 S C 0.176 174.826 174.600 0.083 0.000 1.343 172 S CA -0.396 57.934 58.200 0.216 0.000 1.036 172 S CB 0.407 63.774 63.200 0.277 0.000 0.866 172 S HN 0.575 nan 8.310 nan 0.000 0.526 173 T N 1.178 115.740 114.554 0.012 0.000 2.904 173 T HA 0.177 4.527 4.350 -0.000 0.000 0.290 173 T C 1.578 176.207 174.700 -0.117 0.000 1.018 173 T CA -0.491 61.581 62.100 -0.047 0.000 1.075 173 T CB 0.602 69.436 68.868 -0.057 0.000 0.986 173 T HN 0.633 nan 8.240 nan 0.000 0.523 174 R N 2.109 122.540 120.500 -0.115 0.000 2.091 174 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 174 R C 2.288 178.501 176.300 -0.145 0.000 1.136 174 R CA 1.740 57.754 56.100 -0.143 0.000 0.959 174 R CB -0.514 29.724 30.300 -0.104 0.000 0.856 174 R HN 0.701 nan 8.270 nan 0.000 0.437 175 A N 0.711 123.446 122.820 -0.142 0.000 1.969 175 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 175 A C 1.823 179.212 177.584 -0.325 0.000 1.169 175 A CA 1.488 53.423 52.037 -0.169 0.000 0.635 175 A CB -0.303 18.620 19.000 -0.129 0.000 0.810 175 A HN 0.513 nan 8.150 nan 0.000 0.445 176 E N -0.757 119.186 120.200 -0.429 0.000 2.072 176 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 176 E C 2.229 178.046 176.600 -1.306 0.000 0.985 176 E CA 1.103 56.948 56.400 -0.925 0.000 0.801 176 E CB -0.171 29.121 29.700 -0.681 0.000 0.750 176 E HN 0.555 nan 8.360 nan 0.000 0.452 177 S N 0.324 115.639 115.700 -0.642 0.000 2.383 177 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 177 S C 1.908 176.493 174.600 -0.026 0.000 1.026 177 S CA 0.634 58.648 58.200 -0.310 0.000 0.981 177 S CB -0.042 63.059 63.200 -0.165 0.000 0.818 177 S HN 0.097 nan 8.310 nan 0.000 0.472 178 I N 1.544 122.097 120.570 -0.028 0.000 2.226 178 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 178 I C 2.379 178.473 176.117 -0.039 0.000 1.100 178 I CA 0.830 62.170 61.300 0.067 0.000 1.374 178 I CB -1.545 36.467 38.000 0.020 0.000 1.057 178 I HN 0.170 nan 8.210 nan 0.000 0.413 179 V N -0.314 119.461 119.914 -0.231 0.000 2.358 179 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 179 V C 2.349 178.452 176.094 0.015 0.000 1.047 179 V CA 1.616 63.808 62.300 -0.180 0.000 1.035 179 V CB -0.739 30.837 31.823 -0.411 0.000 0.658 179 V HN 0.429 nan 8.190 nan 0.000 0.452 180 W N 0.274 121.524 121.300 -0.083 0.000 2.355 180 W HA -0.189 4.471 4.660 -0.000 0.000 0.309 180 W C 2.593 179.162 176.519 0.084 0.000 1.206 180 W CA 1.155 58.446 57.345 -0.090 0.000 1.284 180 W CB -0.205 29.227 29.460 -0.047 0.000 1.145 180 W HN 0.129 nan 8.180 nan 0.000 0.502 181 K N 1.131 121.722 120.400 0.319 0.000 1.991 181 K HA -0.152 4.167 4.320 -0.000 0.000 0.207 181 K C 1.729 178.395 176.600 0.110 0.000 1.045 181 K CA 1.632 58.026 56.287 0.178 0.000 0.937 181 K CB -0.260 32.289 32.500 0.081 0.000 0.720 181 K HN 0.078 nan 8.250 nan 0.000 0.438 182 E N -0.074 120.174 120.200 0.080 0.000 2.285 182 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 182 E C 1.823 178.489 176.600 0.111 0.000 0.997 182 E CA 0.669 57.102 56.400 0.056 0.000 0.845 182 E CB 0.512 30.223 29.700 0.017 0.000 0.782 182 E HN 0.123 nan 8.360 nan 0.000 0.491 183 V N -0.149 119.888 119.914 0.205 0.000 2.599 183 V HA -0.063 4.057 4.120 -0.000 0.000 0.237 183 V C 1.518 177.818 176.094 0.343 0.000 1.081 183 V CA 0.761 63.218 62.300 0.261 0.000 1.107 183 V CB -0.245 31.777 31.823 0.331 0.000 0.808 183 V HN 0.118 nan 8.190 nan 0.000 0.486 184 F N 0.736 120.780 119.950 0.157 0.000 2.407 184 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 184 F C 1.594 177.464 175.800 0.115 0.000 1.097 184 F CA 0.594 58.689 58.000 0.158 0.000 1.422 184 F CB -0.639 38.508 39.000 0.245 0.000 1.067 184 F HN 0.149 nan 8.300 nan 0.000 0.539 185 K N -0.978 119.596 120.400 0.291 0.000 3.230 185 K HA -0.185 4.135 4.320 -0.000 0.000 0.285 185 K C 0.337 177.034 176.600 0.163 0.000 1.196 185 K CA 0.171 56.556 56.287 0.164 0.000 0.838 185 K CB -1.730 30.828 32.500 0.096 0.000 1.262 185 K HN 0.249 nan 8.250 nan 0.000 0.492 186 A N 0.699 123.659 122.820 0.233 0.000 2.406 186 A HA 0.115 4.435 4.320 -0.000 0.000 0.243 186 A C 0.938 178.593 177.584 0.118 0.000 1.082 186 A CA 0.314 52.467 52.037 0.194 0.000 0.786 186 A CB 0.260 19.383 19.000 0.205 0.000 1.029 186 A HN 0.264 nan 8.150 nan 0.000 0.495 187 D N -0.639 119.819 120.400 0.097 0.000 2.463 187 D HA 0.179 4.819 4.640 -0.000 0.000 0.237 187 D C 0.582 176.920 176.300 0.065 0.000 1.013 187 D CA 1.154 55.158 54.000 0.006 0.000 0.910 187 D CB 0.216 41.018 40.800 0.003 0.000 1.080 187 D HN 0.667 nan 8.370 nan 0.000 0.498 188 I N -1.799 118.830 120.570 0.098 0.000 3.074 188 I HA 0.570 4.740 4.170 -0.000 0.000 0.310 188 I C -1.307 174.726 176.117 -0.141 0.000 1.153 188 I CA -1.247 60.069 61.300 0.027 0.000 0.993 188 I CB 3.244 41.267 38.000 0.039 0.000 1.237 188 I HN -0.281 nan 8.210 nan 0.000 0.443 189 I N 1.694 122.129 120.570 -0.225 0.000 2.686 189 I HA 0.884 5.054 4.170 -0.000 0.000 0.295 189 I C -0.531 175.356 176.117 -0.383 0.000 1.114 189 I CA -0.116 61.000 61.300 -0.308 0.000 1.038 189 I CB 2.008 39.972 38.000 -0.061 0.000 1.238 189 I HN 0.981 nan 8.210 nan 0.000 0.420 190 G N 5.209 113.756 108.800 -0.421 0.000 2.706 190 G HA2 0.442 4.402 3.960 -0.000 0.000 0.307 190 G HA3 0.442 4.402 3.960 -0.000 0.000 0.307 190 G C -0.680 174.328 174.900 0.180 0.000 1.307 190 G CA -0.529 44.520 45.100 -0.085 0.000 0.790 190 G HN 0.542 nan 8.290 nan 0.000 0.503 191 M N 0.027 119.781 119.600 0.256 0.000 2.231 191 M HA 0.160 4.640 4.480 -0.000 0.000 0.347 191 M C 1.652 178.074 176.300 0.204 0.000 0.901 191 M CA 0.722 56.141 55.300 0.198 0.000 1.064 191 M CB 1.367 34.051 32.600 0.141 0.000 1.861 191 M HN 0.564 nan 8.290 nan 0.000 0.638 192 T N -1.983 112.722 114.554 0.252 0.000 3.044 192 T HA 0.244 4.594 4.350 -0.000 0.000 0.260 192 T C 1.479 176.211 174.700 0.054 0.000 1.019 192 T CA -0.288 61.937 62.100 0.209 0.000 0.921 192 T CB 0.280 69.297 68.868 0.248 0.000 1.053 192 T HN 0.238 nan 8.240 nan 0.000 0.533 193 L N 1.433 122.609 121.223 -0.078 0.000 2.012 193 L HA 0.122 4.462 4.340 -0.000 0.000 0.210 193 L C 0.353 176.934 176.870 -0.481 0.000 1.073 193 L CA 1.309 55.927 54.840 -0.370 0.000 0.748 193 L CB -0.092 41.365 42.059 -1.005 0.000 0.891 193 L HN 0.185 nan 8.230 nan 0.000 0.431 194 V N 1.049 120.659 119.914 -0.508 0.000 2.472 194 V HA 0.228 4.348 4.120 -0.000 0.000 0.290 194 V C -1.539 174.166 176.094 -0.649 0.000 1.037 194 V CA -0.954 61.020 62.300 -0.542 0.000 0.908 194 V CB 1.212 32.789 31.823 -0.410 0.000 0.985 194 V HN 0.195 nan 8.190 nan 0.000 0.454 195 P HA 0.063 nan 4.420 nan 0.000 0.257 195 P C 0.971 177.929 177.300 -0.569 0.000 1.281 195 P CA 0.213 62.955 63.100 -0.598 0.000 0.826 195 P CB 0.587 31.939 31.700 -0.581 0.000 1.237 196 E N 0.476 120.318 120.200 -0.596 0.000 2.086 196 E HA -0.171 4.178 4.350 -0.000 0.000 0.200 196 E C 1.797 178.085 176.600 -0.519 0.000 1.012 196 E CA 1.242 57.476 56.400 -0.276 0.000 0.812 196 E CB -0.373 29.324 29.700 -0.005 0.000 0.743 196 E HN -0.021 nan 8.360 nan 0.000 0.453 197 V N 1.240 120.755 119.914 -0.665 0.000 2.515 197 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 197 V C 1.453 177.242 176.094 -0.507 0.000 1.058 197 V CA 2.016 63.793 62.300 -0.871 0.000 1.064 197 V CB -0.420 30.989 31.823 -0.691 0.000 0.675 197 V HN 0.313 nan 8.190 nan 0.000 0.461 198 N N 0.358 118.844 118.700 -0.357 0.000 2.142 198 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 198 N C 1.662 177.081 175.510 -0.153 0.000 1.023 198 N CA 1.759 54.703 53.050 -0.176 0.000 0.852 198 N CB -0.493 37.925 38.487 -0.115 0.000 0.998 198 N HN 0.445 nan 8.380 nan 0.000 0.424 199 L N 0.316 121.393 121.223 -0.242 0.000 2.109 199 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 199 L C 2.357 179.251 176.870 0.039 0.000 1.086 199 L CA 1.010 55.738 54.840 -0.188 0.000 0.760 199 L CB -0.513 41.293 42.059 -0.421 0.000 0.910 199 L HN 0.106 nan 8.230 nan 0.000 0.437 200 A N -0.904 121.843 122.820 -0.122 0.000 1.933 200 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 200 A C 2.483 180.066 177.584 -0.002 0.000 1.175 200 A CA 1.811 53.816 52.037 -0.053 0.000 0.628 200 A CB -1.229 17.642 19.000 -0.215 0.000 0.814 200 A HN 0.575 nan 8.150 nan 0.000 0.444 201 c N -0.187 118.381 118.600 -0.054 0.000 2.446 201 c HA -0.066 4.504 4.570 -0.000 0.000 0.277 201 c C 2.527 176.662 174.090 0.074 0.000 1.275 201 c CA 1.441 57.770 56.329 -0.001 0.000 1.727 201 c CB -1.270 41.220 42.510 -0.034 0.000 2.010 201 c HN 0.696 nan 8.230 nan 0.000 0.486 202 E N 0.367 120.656 120.200 0.149 0.000 2.204 202 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 202 E C 1.993 178.757 176.600 0.272 0.000 0.989 202 E CA 1.117 57.693 56.400 0.292 0.000 0.824 202 E CB -0.171 29.839 29.700 0.517 0.000 0.756 202 E HN 0.737 nan 8.360 nan 0.000 0.477 203 A N 0.833 123.777 122.820 0.206 0.000 2.259 203 A HA -0.040 4.280 4.320 -0.000 0.000 0.208 203 A C 0.118 177.716 177.584 0.023 0.000 1.201 203 A CA 0.110 52.187 52.037 0.067 0.000 0.824 203 A CB -0.304 18.724 19.000 0.046 0.000 0.838 203 A HN 0.224 nan 8.150 nan 0.000 0.485 204 E N -1.358 118.869 120.200 0.045 0.000 2.389 204 E HA -0.210 4.140 4.350 -0.000 0.000 0.243 204 E C -0.380 176.207 176.600 -0.022 0.000 1.154 204 E CA 0.661 57.065 56.400 0.007 0.000 0.723 204 E CB -1.681 28.016 29.700 -0.006 0.000 1.261 204 E HN 0.749 nan 8.360 nan 0.000 0.390 205 M N -0.121 119.480 119.600 0.002 0.000 2.528 205 M HA 0.314 4.794 4.480 -0.000 0.000 0.318 205 M C 0.397 176.705 176.300 0.014 0.000 1.195 205 M CA -0.726 54.570 55.300 -0.008 0.000 1.000 205 M CB 1.629 34.258 32.600 0.047 0.000 1.615 205 M HN 0.255 nan 8.290 nan 0.000 0.469 206 c N 3.326 121.898 118.600 -0.046 0.000 2.225 206 c HA 0.484 5.054 4.570 -0.000 0.000 0.328 206 c C -1.043 173.148 174.090 0.168 0.000 1.187 206 c CA -0.336 55.983 56.329 -0.017 0.000 1.665 206 c CB -1.206 41.111 42.510 -0.321 0.000 2.253 206 c HN 0.739 nan 8.230 nan 0.000 0.497 207 Y N 4.805 125.170 120.300 0.107 0.000 2.409 207 Y HA 0.659 5.209 4.550 -0.000 0.000 0.343 207 Y C -0.236 175.829 175.900 0.274 0.000 0.973 207 Y CA -0.134 58.065 58.100 0.164 0.000 1.064 207 Y CB 1.684 40.221 38.460 0.128 0.000 1.207 207 Y HN 0.690 nan 8.280 nan 0.000 0.452 208 S N 5.438 121.028 115.700 -0.183 0.000 2.536 208 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 208 S C -1.695 172.663 174.600 -0.403 0.000 1.134 208 S CA -0.485 57.655 58.200 -0.101 0.000 0.897 208 S CB 0.700 63.887 63.200 -0.022 0.000 1.094 208 S HN 1.118 nan 8.310 nan 0.000 0.473 209 V N 2.737 122.431 119.914 -0.366 0.000 2.532 209 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 209 V C -0.748 175.217 176.094 -0.216 0.000 1.041 209 V CA -0.781 61.358 62.300 -0.267 0.000 0.926 209 V CB 1.306 33.073 31.823 -0.093 0.000 0.992 209 V HN 0.746 nan 8.190 nan 0.000 0.457 210 I N 4.419 124.884 120.570 -0.176 0.000 2.330 210 I HA 0.567 4.737 4.170 -0.000 0.000 0.289 210 I C 0.865 176.884 176.117 -0.162 0.000 1.001 210 I CA -0.131 61.058 61.300 -0.186 0.000 1.193 210 I CB 0.832 38.671 38.000 -0.269 0.000 1.345 210 I HN 0.946 nan 8.210 nan 0.000 0.461 211 G N 7.153 115.901 108.800 -0.087 0.000 2.322 211 G HA2 0.578 4.538 3.960 -0.000 0.000 0.309 211 G HA3 0.578 4.538 3.960 -0.000 0.000 0.309 211 G C -0.294 174.550 174.900 -0.093 0.000 1.121 211 G CA -0.606 44.479 45.100 -0.024 0.000 0.886 211 G HN 0.493 nan 8.290 nan 0.000 0.447 212 M N 3.037 122.560 119.600 -0.128 0.000 2.063 212 M HA 0.185 4.664 4.480 -0.000 0.000 0.348 212 M C -0.056 176.278 176.300 0.057 0.000 1.180 212 M CA -0.575 54.682 55.300 -0.071 0.000 1.059 212 M CB 1.802 34.304 32.600 -0.164 0.000 1.544 212 M HN 0.105 nan 8.290 nan 0.000 0.447 213 V N 3.692 123.678 119.914 0.119 0.000 2.540 213 V HA -0.016 4.104 4.120 -0.000 0.000 0.297 213 V C 0.957 177.064 176.094 0.022 0.000 1.024 213 V CA 0.825 63.160 62.300 0.059 0.000 1.105 213 V CB 0.793 32.652 31.823 0.059 0.000 0.938 213 V HN 0.938 nan 8.190 nan 0.000 0.482 214 T N 3.442 117.985 114.554 -0.018 0.000 2.978 214 T HA 0.182 4.532 4.350 -0.000 0.000 0.248 214 T C 0.043 174.688 174.700 -0.092 0.000 1.018 214 T CA 0.706 62.787 62.100 -0.031 0.000 1.026 214 T CB 0.101 68.967 68.868 -0.003 0.000 1.032 214 T HN 1.029 nan 8.240 nan 0.000 0.485 215 D N -1.221 119.092 120.400 -0.146 0.000 2.710 215 D HA 0.314 4.954 4.640 -0.000 0.000 0.276 215 D C -1.633 174.529 176.300 -0.230 0.000 1.267 215 D CA -0.855 53.032 54.000 -0.188 0.000 0.772 215 D CB 0.354 41.073 40.800 -0.134 0.000 1.299 215 D HN -0.092 nan 8.370 nan 0.000 0.421 216 Y N 0.240 120.550 120.300 0.017 0.000 2.300 216 Y HA 0.263 4.813 4.550 -0.000 0.000 0.328 216 Y C 1.264 177.150 175.900 -0.022 0.000 1.270 216 Y CA -0.281 57.857 58.100 0.064 0.000 1.352 216 Y CB 1.018 39.542 38.460 0.108 0.000 1.286 216 Y HN 0.616 nan 8.280 nan 0.000 0.536 217 D N 0.115 120.601 120.400 0.144 0.000 2.049 217 D HA -0.140 4.500 4.640 -0.000 0.000 0.240 217 D C 1.565 177.706 176.300 -0.265 0.000 0.979 217 D CA 2.118 56.075 54.000 -0.072 0.000 0.915 217 D CB -0.179 40.618 40.800 -0.006 0.000 1.050 217 D HN 0.281 nan 8.370 nan 0.000 0.444 218 V N -1.772 117.769 119.914 -0.622 0.000 3.085 218 V HA 0.283 4.403 4.120 -0.000 0.000 0.245 218 V C 0.540 176.281 176.094 -0.589 0.000 1.114 218 V CA 0.023 61.963 62.300 -0.601 0.000 1.108 218 V CB -0.913 30.544 31.823 -0.609 0.000 0.798 218 V HN 0.113 nan 8.190 nan 0.000 0.471 219 F N 2.486 122.439 119.950 0.005 0.000 2.423 219 F HA 0.888 5.414 4.527 -0.000 0.000 0.356 219 F C 0.323 176.097 175.800 -0.044 0.000 1.170 219 F CA -0.483 57.498 58.000 -0.033 0.000 1.163 219 F CB -0.614 38.350 39.000 -0.061 0.000 1.318 219 F HN 0.316 nan 8.300 nan 0.000 0.569 220 A N 1.691 124.552 122.820 0.068 0.000 2.544 220 A HA 0.413 4.733 4.320 -0.000 0.000 0.291 220 A C 0.285 177.891 177.584 0.038 0.000 1.055 220 A CA -0.842 51.239 52.037 0.072 0.000 0.651 220 A CB 0.537 19.645 19.000 0.181 0.000 1.296 220 A HN 0.334 nan 8.150 nan 0.000 0.431 221 D N -0.289 120.138 120.400 0.045 0.000 2.321 221 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 221 D C 0.856 177.161 176.300 0.008 0.000 1.013 221 D CA 2.952 56.967 54.000 0.025 0.000 0.863 221 D CB -0.149 40.670 40.800 0.032 0.000 1.011 221 D HN 0.706 nan 8.370 nan 0.000 0.457 222 I N 0.272 120.846 120.570 0.006 0.000 2.354 222 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 222 I C -2.524 173.570 176.117 -0.038 0.000 0.989 222 I CA -2.643 58.647 61.300 -0.016 0.000 1.188 222 I CB 1.500 39.492 38.000 -0.014 0.000 1.342 222 I HN -0.207 nan 8.210 nan 0.000 0.457 223 P HA 0.018 nan 4.420 nan 0.000 0.270 223 P C -0.668 176.531 177.300 -0.168 0.000 1.221 223 P CA -0.287 62.741 63.100 -0.121 0.000 0.788 223 P CB 0.302 31.928 31.700 -0.124 0.000 0.904 224 V N 1.556 121.308 119.914 -0.270 0.000 2.788 224 V HA 0.084 4.204 4.120 -0.000 0.000 0.307 224 V C 0.142 175.924 176.094 -0.521 0.000 1.069 224 V CA 1.219 63.263 62.300 -0.427 0.000 1.173 224 V CB 0.254 31.677 31.823 -0.666 0.000 0.925 224 V HN 0.580 nan 8.190 nan 0.000 0.492 225 T N 4.928 119.253 114.554 -0.381 0.000 2.906 225 T HA 0.647 4.997 4.350 -0.000 0.000 0.295 225 T C 0.779 175.451 174.700 -0.046 0.000 1.075 225 T CA 0.123 62.113 62.100 -0.184 0.000 1.005 225 T CB 1.821 70.644 68.868 -0.075 0.000 1.136 225 T HN 0.957 nan 8.240 nan 0.000 0.498 226 A N 1.092 124.030 122.820 0.195 0.000 1.930 226 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 226 A C 1.955 179.582 177.584 0.070 0.000 1.175 226 A CA 1.776 53.951 52.037 0.230 0.000 0.627 226 A CB -0.539 18.575 19.000 0.191 0.000 0.815 226 A HN 0.925 nan 8.150 nan 0.000 0.443 227 E N -0.550 119.671 120.200 0.036 0.000 2.077 227 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 227 E C 1.984 178.580 176.600 -0.007 0.000 0.989 227 E CA 1.371 57.773 56.400 0.004 0.000 0.800 227 E CB -0.066 29.635 29.700 0.003 0.000 0.746 227 E HN 0.562 nan 8.360 nan 0.000 0.452 228 E N 0.048 120.238 120.200 -0.018 0.000 2.110 228 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 228 E C 1.923 178.508 176.600 -0.024 0.000 0.988 228 E CA 1.148 57.529 56.400 -0.031 0.000 0.804 228 E CB -0.124 29.540 29.700 -0.060 0.000 0.745 228 E HN 0.136 nan 8.360 nan 0.000 0.458 229 V N 0.066 119.972 119.914 -0.013 0.000 2.261 229 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 229 V C 2.327 178.425 176.094 0.006 0.000 1.047 229 V CA 2.233 64.539 62.300 0.010 0.000 1.015 229 V CB -1.027 30.841 31.823 0.074 0.000 0.642 229 V HN 0.324 nan 8.190 nan 0.000 0.446 230 T N -0.247 114.303 114.554 -0.007 0.000 2.759 230 T HA -0.260 4.090 4.350 -0.000 0.000 0.269 230 T C 1.919 176.615 174.700 -0.008 0.000 1.042 230 T CA 2.008 64.094 62.100 -0.022 0.000 1.140 230 T CB -0.214 68.627 68.868 -0.046 0.000 0.864 230 T HN 0.541 nan 8.240 nan 0.000 0.455 231 K N 0.820 121.216 120.400 -0.006 0.000 2.002 231 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 231 K C 2.148 178.751 176.600 0.005 0.000 1.048 231 K CA 1.300 57.586 56.287 -0.002 0.000 0.930 231 K CB -0.313 32.184 32.500 -0.005 0.000 0.714 231 K HN 0.151 nan 8.250 nan 0.000 0.438 232 V N 1.538 121.455 119.914 0.004 0.000 2.626 232 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 232 V C 2.515 178.629 176.094 0.032 0.000 1.067 232 V CA 1.162 63.470 62.300 0.013 0.000 1.081 232 V CB -0.363 31.460 31.823 0.001 0.000 0.686 232 V HN 0.428 nan 8.190 nan 0.000 0.468 233 M N 0.304 119.921 119.600 0.029 0.000 2.065 233 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 233 M C 2.396 178.723 176.300 0.046 0.000 1.069 233 M CA 2.427 57.751 55.300 0.040 0.000 1.110 233 M CB -1.201 31.417 32.600 0.029 0.000 1.328 233 M HN 0.400 nan 8.290 nan 0.000 0.405 234 A N -0.092 122.747 122.820 0.032 0.000 1.902 234 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 234 A C 1.857 179.464 177.584 0.038 0.000 1.181 234 A CA 1.796 53.852 52.037 0.031 0.000 0.623 234 A CB -0.821 18.191 19.000 0.019 0.000 0.818 234 A HN 0.646 nan 8.150 nan 0.000 0.443 235 E N -0.040 120.181 120.200 0.035 0.000 2.401 235 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 235 E C 0.545 177.176 176.600 0.052 0.000 1.023 235 E CA 0.920 57.340 56.400 0.034 0.000 0.859 235 E CB -0.075 29.640 29.700 0.024 0.000 0.780 235 E HN 0.613 nan 8.360 nan 0.000 0.523 236 N N -0.874 117.877 118.700 0.086 0.000 2.143 236 N HA 0.056 4.796 4.740 -0.000 0.000 0.222 236 N C 0.732 176.350 175.510 0.179 0.000 1.264 236 N CA 0.147 53.289 53.050 0.153 0.000 0.897 236 N CB 0.942 39.570 38.487 0.236 0.000 1.092 236 N HN -0.038 nan 8.380 nan 0.000 0.516 237 T N 1.083 115.700 114.554 0.105 0.000 2.821 237 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 237 T C 2.100 176.857 174.700 0.094 0.000 1.046 237 T CA 1.337 63.486 62.100 0.083 0.000 1.139 237 T CB 0.034 68.936 68.868 0.056 0.000 0.871 237 T HN 0.306 nan 8.240 nan 0.000 0.454 238 A N 1.737 124.608 122.820 0.084 0.000 1.883 238 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 238 A C 2.267 179.911 177.584 0.100 0.000 1.186 238 A CA 1.676 53.759 52.037 0.077 0.000 0.624 238 A CB -0.454 18.576 19.000 0.050 0.000 0.822 238 A HN 0.417 nan 8.150 nan 0.000 0.444 239 K N -0.478 119.999 120.400 0.128 0.000 2.057 239 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 239 K C 1.836 178.599 176.600 0.273 0.000 1.049 239 K CA 1.577 57.954 56.287 0.151 0.000 0.931 239 K CB -0.314 32.232 32.500 0.077 0.000 0.714 239 K HN 0.419 nan 8.250 nan 0.000 0.440 240 V N 1.051 121.158 119.914 0.322 0.000 2.548 240 V HA -0.182 3.937 4.120 -0.000 0.000 0.249 240 V C 1.887 177.999 176.094 0.030 0.000 1.055 240 V CA 1.482 63.882 62.300 0.165 0.000 1.065 240 V CB -0.474 31.300 31.823 -0.082 0.000 0.681 240 V HN 0.225 nan 8.190 nan 0.000 0.462 241 K N 0.587 121.013 120.400 0.044 0.000 2.057 241 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 241 K C 2.290 178.930 176.600 0.066 0.000 1.050 241 K CA 1.329 57.611 56.287 -0.008 0.000 0.935 241 K CB -0.211 32.376 32.500 0.146 0.000 0.715 241 K HN 0.401 nan 8.250 nan 0.000 0.439 242 K N 0.661 121.139 120.400 0.131 0.000 2.057 242 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 242 K C 2.085 178.740 176.600 0.092 0.000 1.049 242 K CA 1.049 57.421 56.287 0.142 0.000 0.931 242 K CB -0.199 32.356 32.500 0.092 0.000 0.714 242 K HN 0.014 nan 8.250 nan 0.000 0.440 243 L N 1.295 122.560 121.223 0.071 0.000 2.017 243 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 243 L C 2.020 178.875 176.870 -0.026 0.000 1.073 243 L CA 1.418 56.288 54.840 0.050 0.000 0.745 243 L CB -0.624 41.518 42.059 0.138 0.000 0.894 243 L HN 0.072 nan 8.230 nan 0.000 0.432 244 L N -1.166 119.986 121.223 -0.118 0.000 1.990 244 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 244 L C 2.385 179.108 176.870 -0.245 0.000 1.072 244 L CA 1.995 56.674 54.840 -0.269 0.000 0.755 244 L CB -0.966 40.799 42.059 -0.491 0.000 0.889 244 L HN 0.333 nan 8.230 nan 0.000 0.432 245 Y N -0.618 119.692 120.300 0.018 0.000 2.242 245 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 245 Y C 2.618 178.506 175.900 -0.021 0.000 1.137 245 Y CA 1.309 59.414 58.100 0.008 0.000 1.181 245 Y CB -0.652 37.824 38.460 0.026 0.000 0.989 245 Y HN 0.326 nan 8.280 nan 0.000 0.527 246 E N 0.260 120.523 120.200 0.105 0.000 2.072 246 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 246 E C 2.151 178.740 176.600 -0.017 0.000 0.985 246 E CA 1.293 57.717 56.400 0.040 0.000 0.801 246 E CB -0.457 29.259 29.700 0.026 0.000 0.750 246 E HN 0.188 nan 8.360 nan 0.000 0.452 247 V N 0.755 120.639 119.914 -0.051 0.000 2.343 247 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 247 V C 2.390 178.386 176.094 -0.163 0.000 1.051 247 V CA 1.874 64.106 62.300 -0.113 0.000 1.036 247 V CB -0.449 31.291 31.823 -0.137 0.000 0.654 247 V HN 0.328 nan 8.190 nan 0.000 0.451 248 I N -0.442 120.054 120.570 -0.123 0.000 2.226 248 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 248 I C 2.721 178.769 176.117 -0.116 0.000 1.100 248 I CA 1.609 62.826 61.300 -0.138 0.000 1.374 248 I CB -0.485 37.497 38.000 -0.030 0.000 1.057 248 I HN 0.214 nan 8.210 nan 0.000 0.413 249 R N 0.682 121.154 120.500 -0.046 0.000 2.117 249 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 249 R C 2.179 178.433 176.300 -0.078 0.000 1.143 249 R CA 1.376 57.452 56.100 -0.040 0.000 0.968 249 R CB -0.288 30.006 30.300 -0.010 0.000 0.863 249 R HN 0.427 nan 8.270 nan 0.000 0.444 250 R N 0.391 120.826 120.500 -0.109 0.000 2.297 250 R HA 0.132 4.472 4.340 -0.000 0.000 0.197 250 R C 0.216 176.392 176.300 -0.207 0.000 0.943 250 R CA 0.047 56.074 56.100 -0.123 0.000 1.038 250 R CB 0.036 30.275 30.300 -0.101 0.000 0.957 250 R HN 0.127 nan 8.270 nan 0.000 0.484 251 L N 3.237 124.255 121.223 -0.340 0.000 2.462 251 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 251 L C -1.959 174.716 176.870 -0.325 0.000 1.166 251 L CA -1.817 52.669 54.840 -0.589 0.000 0.880 251 L CB 0.012 41.447 42.059 -1.040 0.000 1.142 251 L HN -0.223 nan 8.230 nan 0.000 0.473 252 P HA 0.015 nan 4.420 nan 0.000 0.273 252 P C 0.604 178.021 177.300 0.195 0.000 1.250 252 P CA -0.409 62.738 63.100 0.077 0.000 0.793 252 P CB 0.654 32.486 31.700 0.220 0.000 1.011 253 E N 0.258 120.568 120.200 0.183 0.000 2.097 253 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 253 E C -0.095 176.700 176.600 0.325 0.000 1.000 253 E CA 1.470 57.992 56.400 0.202 0.000 0.804 253 E CB 0.129 29.900 29.700 0.119 0.000 0.740 253 E HN 0.308 nan 8.360 nan 0.000 0.454 254 K N 0.245 120.815 120.400 0.284 0.000 2.469 254 K HA 0.352 4.671 4.320 -0.000 0.000 0.254 254 K C -2.667 173.964 176.600 0.052 0.000 0.939 254 K CA -2.216 54.131 56.287 0.100 0.000 0.812 254 K CB 2.244 34.751 32.500 0.012 0.000 1.301 254 K HN -0.062 nan 8.250 nan 0.000 0.433 255 P HA -0.021 nan 4.420 nan 0.000 0.274 255 P C -0.971 176.348 177.300 0.032 0.000 1.231 255 P CA -0.142 62.645 63.100 -0.522 0.000 0.790 255 P CB 0.565 31.597 31.700 -1.113 0.000 0.951 256 D N 1.520 122.172 120.400 0.420 0.000 2.339 256 D HA -0.003 4.637 4.640 -0.000 0.000 0.256 256 D C 1.088 177.427 176.300 0.065 0.000 1.214 256 D CA 0.074 54.177 54.000 0.171 0.000 0.877 256 D CB 0.499 41.312 40.800 0.023 0.000 1.111 256 D HN 0.266 nan 8.370 nan 0.000 0.478 257 E N 2.812 123.021 120.200 0.016 0.000 2.160 257 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 257 E C 1.515 178.114 176.600 -0.002 0.000 0.991 257 E CA 0.879 57.275 56.400 -0.006 0.000 0.810 257 E CB 0.175 29.867 29.700 -0.014 0.000 0.742 257 E HN 0.480 nan 8.360 nan 0.000 0.466 258 R N 0.656 121.153 120.500 -0.006 0.000 2.285 258 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 258 R C 1.116 177.409 176.300 -0.011 0.000 1.068 258 R CA 0.785 56.879 56.100 -0.010 0.000 1.004 258 R CB 0.059 30.349 30.300 -0.017 0.000 0.873 258 R HN -0.017 nan 8.270 nan 0.000 0.467 259 K N -0.503 119.891 120.400 -0.009 0.000 2.564 259 K HA 0.174 4.494 4.320 -0.000 0.000 0.205 259 K C -0.813 175.829 176.600 0.069 0.000 1.053 259 K CA -0.212 56.079 56.287 0.008 0.000 1.072 259 K CB 1.255 33.707 32.500 -0.080 0.000 0.822 259 K HN -0.004 nan 8.250 nan 0.000 0.497 260 C N 1.774 121.101 119.300 0.045 0.000 2.654 260 C HA 0.188 4.648 4.460 -0.000 0.000 0.315 260 C C 1.750 176.754 174.990 0.024 0.000 1.054 260 C CA -0.558 58.484 59.018 0.040 0.000 1.419 260 C CB -0.397 27.338 27.740 -0.010 0.000 1.889 260 C HN 0.641 nan 8.230 nan 0.000 0.447 261 S N 1.841 117.565 115.700 0.040 0.000 2.419 261 S HA -0.155 4.314 4.470 -0.000 0.000 0.235 261 S C 1.226 175.831 174.600 0.008 0.000 1.019 261 S CA 1.893 60.107 58.200 0.022 0.000 0.982 261 S CB -0.471 62.745 63.200 0.026 0.000 0.789 261 S HN 0.853 nan 8.310 nan 0.000 0.490 262 c N 0.151 118.758 118.600 0.012 0.000 2.926 262 c HA 0.382 4.952 4.570 -0.000 0.000 0.272 262 c C 2.530 176.616 174.090 -0.006 0.000 1.249 262 c CA -0.832 55.500 56.329 0.004 0.000 1.691 262 c CB -1.673 40.844 42.510 0.013 0.000 1.983 262 c HN 0.696 nan 8.230 nan 0.000 0.615 263 C N 0.480 119.768 119.300 -0.020 0.000 2.422 263 C HA -0.082 4.378 4.460 -0.000 0.000 0.286 263 C C 1.991 176.962 174.990 -0.031 0.000 1.412 263 C CA 1.455 60.448 59.018 -0.042 0.000 1.786 263 C CB -1.063 26.637 27.740 -0.066 0.000 1.835 263 C HN 0.636 nan 8.230 nan 0.000 0.533 264 Q N -1.316 118.473 119.800 -0.019 0.000 2.063 264 Q HA 0.428 4.768 4.340 -0.000 0.000 0.245 264 Q C 1.239 177.231 176.000 -0.013 0.000 0.828 264 Q CA 0.346 56.139 55.803 -0.017 0.000 1.089 264 Q CB 0.009 28.737 28.738 -0.017 0.000 1.232 264 Q HN 0.405 nan 8.270 nan 0.000 0.445 265 A N 0.144 122.959 122.820 -0.009 0.000 1.917 265 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 265 A C 1.601 179.170 177.584 -0.025 0.000 1.182 265 A CA 1.449 53.479 52.037 -0.011 0.000 0.633 265 A CB -0.436 18.566 19.000 0.004 0.000 0.819 265 A HN 0.490 nan 8.150 nan 0.000 0.448 266 L N -1.192 120.020 121.223 -0.018 0.000 2.156 266 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 266 L C 2.350 179.195 176.870 -0.041 0.000 1.095 266 L CA 0.920 55.736 54.840 -0.041 0.000 0.770 266 L CB -0.498 41.561 42.059 -0.001 0.000 0.914 266 L HN 0.209 nan 8.230 nan 0.000 0.439 267 K N -0.530 119.855 120.400 -0.025 0.000 2.160 267 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 267 K C 1.943 178.527 176.600 -0.027 0.000 1.047 267 K CA 1.497 57.771 56.287 -0.022 0.000 0.930 267 K CB -0.563 31.928 32.500 -0.016 0.000 0.720 267 K HN 0.165 nan 8.250 nan 0.000 0.450 268 T N -1.062 113.473 114.554 -0.032 0.000 3.010 268 T HA 0.294 4.644 4.350 -0.000 0.000 0.257 268 T C 1.215 175.892 174.700 -0.037 0.000 1.020 268 T CA 0.489 62.571 62.100 -0.030 0.000 0.938 268 T CB 0.197 69.051 68.868 -0.024 0.000 1.049 268 T HN 0.194 nan 8.240 nan 0.000 0.522 269 A N 0.696 123.479 122.820 -0.061 0.000 2.132 269 A HA 0.437 4.756 4.320 -0.000 0.000 0.213 269 A C 0.741 178.254 177.584 -0.118 0.000 1.154 269 A CA 0.106 52.093 52.037 -0.084 0.000 0.753 269 A CB -0.141 18.782 19.000 -0.127 0.000 0.826 269 A HN 0.476 nan 8.150 nan 0.000 0.469 270 L N 0.789 121.939 121.223 -0.122 0.000 2.397 270 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 270 L C 0.093 176.937 176.870 -0.044 0.000 1.148 270 L CA -0.461 54.306 54.840 -0.121 0.000 0.825 270 L CB 1.160 43.160 42.059 -0.097 0.000 1.117 270 L HN 0.003 nan 8.230 nan 0.000 0.456 271 V N 0.000 119.901 119.914 -0.021 0.000 2.409 271 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 271 V CA 0.000 62.309 62.300 0.015 0.000 1.235 271 V CB 0.000 31.855 31.823 0.053 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556