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 2gru_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTKQIcFADR cFNFAFGEHV LESVESYIPR DEFDQYIMIS DSGVPDSIVH DATA SEQUENCE YAAEYFGKLA PVHILRFQGG EEYKTLSTVT NLQERAIALG ANRRTAIVAV DATA SEQUENCE GGGLTGNVAG VAAGMMFRGI ALIHVPTTFL AASDSVLSIK QAVNLTSGKN DATA SEQUENCE LVGFYYPPRF VFADTRILSE SPPRQVKAGM CELVKNMLIL ENDNKEFTED DATA SEQUENCE DLNSANVYSP KQLETFINFC ISAKMSVLSE DIYEKKKGLI FEYGHTIGHA DATA SEQUENCE IELAEQGGIT HGEAIAVGMI YAAKIANRMN LMPEHDVSAH YWLLNKIGAL DATA SEQUENCE QDIPLKSDPD SIFHYLIHDN XXXXXXXDED NLGMILLSGV GKPAMYNQTL DATA SEQUENCE LTPVRKTLIK EVIREGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.466 174.700 -0.389 0.000 1.109 2 T CA 0.000 61.829 62.100 -0.451 0.000 1.349 2 T CB 0.000 68.346 68.868 -0.871 0.000 0.612 3 T N 4.085 118.592 114.554 -0.079 0.000 2.824 3 T HA 0.625 4.970 4.350 -0.009 0.000 0.282 3 T C -0.751 174.029 174.700 0.133 0.000 0.993 3 T CA -1.017 61.161 62.100 0.131 0.000 0.967 3 T CB 1.244 70.290 68.868 0.296 0.000 0.960 3 T HN 0.305 nan 8.240 nan 0.000 0.441 4 K N 2.627 123.154 120.400 0.211 0.000 2.345 4 K HA 0.329 4.644 4.320 -0.009 0.000 0.255 4 K C -0.443 176.206 176.600 0.081 0.000 0.934 4 K CA -0.719 55.645 56.287 0.128 0.000 0.801 4 K CB 2.849 35.411 32.500 0.103 0.000 1.137 4 K HN 0.621 nan 8.250 nan 0.000 0.424 5 Q N 3.549 123.354 119.800 0.009 0.000 2.296 5 Q HA 0.202 4.537 4.340 -0.009 0.000 0.262 5 Q C -0.613 175.263 176.000 -0.207 0.000 0.981 5 Q CA -0.183 55.573 55.803 -0.079 0.000 0.905 5 Q CB 0.561 29.266 28.738 -0.055 0.000 1.186 5 Q HN 0.392 nan 8.270 nan 0.000 0.399 6 I N 3.853 124.158 120.570 -0.441 0.000 2.404 6 I HA 0.310 4.475 4.170 -0.009 0.000 0.293 6 I C -0.673 175.081 176.117 -0.605 0.000 0.992 6 I CA -0.717 60.203 61.300 -0.634 0.000 1.149 6 I CB 1.181 38.493 38.000 -1.146 0.000 1.315 6 I HN 0.688 nan 8.210 nan 0.000 0.446 7 c N 6.460 124.789 118.600 -0.451 0.000 2.346 7 c HA 0.472 5.037 4.570 -0.009 0.000 0.326 7 c C -0.113 173.767 174.090 -0.349 0.000 1.224 7 c CA -0.621 55.541 56.329 -0.278 0.000 1.408 7 c CB 0.207 42.609 42.510 -0.180 0.000 2.089 7 c HN 0.501 nan 8.230 nan 0.000 0.456 8 F N 3.149 123.045 119.950 -0.090 0.000 2.334 8 F HA 0.509 5.032 4.527 -0.007 0.000 0.365 8 F C 1.114 176.857 175.800 -0.094 0.000 1.124 8 F CA 0.986 58.938 58.000 -0.080 0.000 1.166 8 F CB 0.354 39.333 39.000 -0.035 0.000 1.355 8 F HN 0.989 nan 8.300 nan 0.000 0.532 9 A N 2.837 125.650 122.820 -0.012 0.000 5.175 9 A HA -0.388 3.927 4.320 -0.009 0.000 0.332 9 A C 1.814 179.389 177.584 -0.016 0.000 1.800 9 A CA 1.990 54.011 52.037 -0.026 0.000 0.707 9 A CB -1.615 17.369 19.000 -0.026 0.000 1.405 9 A HN 0.733 nan 8.150 nan 0.000 0.388 10 D N 0.672 121.073 120.400 0.003 0.000 2.369 10 D HA 0.176 4.811 4.640 -0.009 0.000 0.211 10 D C 0.472 176.783 176.300 0.019 0.000 1.077 10 D CA 0.369 54.371 54.000 0.004 0.000 0.842 10 D CB -0.096 40.707 40.800 0.005 0.000 0.947 10 D HN 0.621 nan 8.370 nan 0.000 0.509 11 R N 0.415 120.944 120.500 0.049 0.000 2.233 11 R HA 0.459 4.794 4.340 -0.009 0.000 0.334 11 R C -0.662 175.715 176.300 0.128 0.000 1.037 11 R CA -0.409 55.736 56.100 0.074 0.000 0.920 11 R CB 1.216 31.556 30.300 0.067 0.000 1.137 11 R HN 0.027 nan 8.270 nan 0.000 0.492 12 c N 3.051 121.695 118.600 0.074 0.000 2.397 12 c HA 0.764 5.328 4.570 -0.009 0.000 0.343 12 c C -0.462 173.697 174.090 0.116 0.000 1.188 12 c CA -0.924 55.417 56.329 0.020 0.000 1.992 12 c CB 0.165 42.642 42.510 -0.056 0.000 2.358 12 c HN 0.847 nan 8.230 nan 0.000 0.518 13 F N -0.166 119.761 119.950 -0.038 0.000 2.631 13 F HA 0.534 5.056 4.527 -0.008 0.000 0.308 13 F C -0.709 175.076 175.800 -0.024 0.000 1.097 13 F CA -1.046 56.885 58.000 -0.115 0.000 0.952 13 F CB 0.672 39.581 39.000 -0.153 0.000 1.307 13 F HN 0.336 nan 8.300 nan 0.000 0.450 14 N N 2.468 121.251 118.700 0.139 0.000 2.470 14 N HA 0.171 4.906 4.740 -0.009 0.000 0.268 14 N C -1.516 174.197 175.510 0.338 0.000 1.136 14 N CA -0.011 53.172 53.050 0.221 0.000 0.961 14 N CB 0.963 39.648 38.487 0.330 0.000 1.067 14 N HN 0.782 nan 8.380 nan 0.000 0.468 15 F N 1.742 121.788 119.950 0.161 0.000 2.332 15 F HA 0.474 4.997 4.527 -0.008 0.000 0.368 15 F C -0.135 175.815 175.800 0.250 0.000 1.110 15 F CA -1.082 57.039 58.000 0.203 0.000 1.087 15 F CB 0.589 39.719 39.000 0.216 0.000 1.235 15 F HN 0.384 nan 8.300 nan 0.000 0.470 16 A N 7.126 130.225 122.820 0.465 0.000 2.290 16 A HA 0.653 4.968 4.320 -0.009 0.000 0.310 16 A C -1.342 176.562 177.584 0.533 0.000 1.202 16 A CA -0.427 51.771 52.037 0.268 0.000 0.837 16 A CB 0.283 19.142 19.000 -0.234 0.000 1.139 16 A HN 0.838 nan 8.150 nan 0.000 0.509 17 F N 0.224 120.267 119.950 0.155 0.000 2.604 17 F HA 0.817 5.339 4.527 -0.008 0.000 0.316 17 F C 0.065 175.920 175.800 0.091 0.000 1.136 17 F CA -0.097 57.989 58.000 0.144 0.000 0.989 17 F CB 1.303 40.332 39.000 0.049 0.000 1.258 17 F HN 1.174 nan 8.300 nan 0.000 0.451 18 G N 1.753 110.637 108.800 0.139 0.000 2.324 18 G HA2 0.294 4.249 3.960 -0.009 0.000 0.293 18 G HA3 0.294 4.249 3.960 -0.009 0.000 0.293 18 G C -2.138 172.795 174.900 0.054 0.000 1.297 18 G CA -1.144 43.979 45.100 0.039 0.000 0.853 18 G HN 0.796 nan 8.290 nan 0.000 0.535 19 E N 0.707 120.911 120.200 0.007 0.000 2.354 19 E HA 0.325 4.670 4.350 -0.009 0.000 0.269 19 E C -0.156 176.431 176.600 -0.022 0.000 1.036 19 E CA -0.480 55.864 56.400 -0.093 0.000 0.876 19 E CB 0.289 29.926 29.700 -0.105 0.000 1.009 19 E HN 0.584 nan 8.360 nan 0.000 0.416 20 H N 0.416 119.509 119.070 0.039 0.000 2.626 20 H HA -0.158 4.393 4.556 -0.009 0.000 0.317 20 H C 0.979 176.290 175.328 -0.027 0.000 1.140 20 H CA 0.375 56.438 56.048 0.024 0.000 1.134 20 H CB -1.667 28.096 29.762 0.001 0.000 1.486 20 H HN 0.325 nan 8.280 nan 0.000 0.417 21 V N 0.520 120.480 119.914 0.076 0.000 2.515 21 V HA -0.179 3.935 4.120 -0.009 0.000 0.250 21 V C 2.331 178.368 176.094 -0.093 0.000 1.058 21 V CA 1.654 63.994 62.300 0.066 0.000 1.064 21 V CB -0.204 31.719 31.823 0.167 0.000 0.675 21 V HN 0.488 nan 8.190 nan 0.000 0.461 22 L N -0.472 120.634 121.223 -0.195 0.000 2.291 22 L HA -0.119 4.216 4.340 -0.009 0.000 0.214 22 L C 2.423 178.851 176.870 -0.737 0.000 1.120 22 L CA 1.450 55.992 54.840 -0.496 0.000 0.799 22 L CB -0.569 41.247 42.059 -0.405 0.000 0.925 22 L HN 0.444 nan 8.230 nan 0.000 0.446 23 E N -0.076 119.670 120.200 -0.757 0.000 2.204 23 E HA -0.174 4.171 4.350 -0.009 0.000 0.195 23 E C 1.618 178.043 176.600 -0.291 0.000 0.990 23 E CA 1.421 57.367 56.400 -0.756 0.000 0.821 23 E CB 0.045 29.479 29.700 -0.443 0.000 0.750 23 E HN 0.397 nan 8.360 nan 0.000 0.477 24 S N -0.281 115.305 115.700 -0.190 0.000 2.561 24 S HA 0.130 4.594 4.470 -0.009 0.000 0.245 24 S C 1.388 175.979 174.600 -0.015 0.000 1.001 24 S CA -0.399 57.773 58.200 -0.047 0.000 1.002 24 S CB 0.774 64.020 63.200 0.078 0.000 0.805 24 S HN 0.074 nan 8.310 nan 0.000 0.458 25 V N 2.264 122.035 119.914 -0.238 0.000 2.490 25 V HA -0.154 3.961 4.120 -0.009 0.000 0.250 25 V C 2.046 178.045 176.094 -0.158 0.000 1.061 25 V CA 2.174 64.236 62.300 -0.398 0.000 1.064 25 V CB -0.503 30.761 31.823 -0.932 0.000 0.670 25 V HN 0.688 nan 8.190 nan 0.000 0.461 26 E N -0.180 119.944 120.200 -0.127 0.000 2.472 26 E HA -0.086 4.259 4.350 -0.009 0.000 0.200 26 E C 1.936 178.508 176.600 -0.046 0.000 1.046 26 E CA 1.011 57.369 56.400 -0.070 0.000 0.871 26 E CB -0.073 29.590 29.700 -0.061 0.000 0.806 26 E HN 0.599 nan 8.360 nan 0.000 0.533 27 S N -0.582 115.081 115.700 -0.062 0.000 2.535 27 S HA 0.081 4.546 4.470 -0.009 0.000 0.214 27 S C 0.803 175.222 174.600 -0.300 0.000 0.980 27 S CA 0.054 58.141 58.200 -0.188 0.000 0.907 27 S CB 0.150 63.188 63.200 -0.271 0.000 0.790 27 S HN 0.322 nan 8.310 nan 0.000 0.510 28 Y N 0.760 121.108 120.300 0.080 0.000 2.594 28 Y HA 0.458 5.003 4.550 -0.008 0.000 0.283 28 Y C 0.570 176.551 175.900 0.135 0.000 1.140 28 Y CA -0.432 57.786 58.100 0.196 0.000 1.261 28 Y CB 0.323 39.000 38.460 0.361 0.000 1.358 28 Y HN 0.060 nan 8.280 nan 0.000 0.513 29 I N 2.614 123.237 120.570 0.088 0.000 2.315 29 I HA 0.299 4.464 4.170 -0.009 0.000 0.291 29 I C -2.443 173.726 176.117 0.087 0.000 1.006 29 I CA -2.206 59.099 61.300 0.007 0.000 1.265 29 I CB 1.019 38.984 38.000 -0.059 0.000 1.387 29 I HN -0.143 nan 8.210 nan 0.000 0.475 30 P HA 0.118 nan 4.420 nan 0.000 0.268 30 P C 0.665 177.999 177.300 0.056 0.000 1.208 30 P CA -0.364 62.771 63.100 0.058 0.000 0.777 30 P CB 0.662 32.386 31.700 0.040 0.000 0.875 31 R N 1.840 122.366 120.500 0.044 0.000 2.096 31 R HA -0.177 4.157 4.340 -0.009 0.000 0.240 31 R C 1.646 177.969 176.300 0.038 0.000 1.139 31 R CA 2.361 58.492 56.100 0.051 0.000 0.952 31 R CB -0.788 29.530 30.300 0.030 0.000 0.854 31 R HN 0.701 nan 8.270 nan 0.000 0.436 32 D N -0.193 120.208 120.400 0.002 0.000 2.117 32 D HA -0.209 4.426 4.640 -0.009 0.000 0.197 32 D C 1.613 177.865 176.300 -0.080 0.000 0.987 32 D CA 0.930 54.915 54.000 -0.026 0.000 0.829 32 D CB -0.406 40.375 40.800 -0.031 0.000 0.961 32 D HN 0.133 nan 8.370 nan 0.000 0.460 33 E N 0.493 120.605 120.200 -0.145 0.000 2.119 33 E HA -0.194 4.150 4.350 -0.009 0.000 0.221 33 E C -0.124 176.094 176.600 -0.637 0.000 1.062 33 E CA 1.266 57.409 56.400 -0.428 0.000 0.894 33 E CB -0.235 29.172 29.700 -0.488 0.000 0.785 33 E HN 0.394 nan 8.360 nan 0.000 0.472 34 F N -0.099 119.857 119.950 0.011 0.000 2.520 34 F HA 0.219 4.741 4.527 -0.009 0.000 0.322 34 F C 0.867 176.561 175.800 -0.177 0.000 1.103 34 F CA -0.510 57.405 58.000 -0.141 0.000 0.926 34 F CB 1.588 40.373 39.000 -0.358 0.000 1.154 34 F HN -0.014 nan 8.300 nan 0.000 0.453 35 D N 0.604 121.015 120.400 0.018 0.000 2.355 35 D HA -0.028 4.607 4.640 -0.009 0.000 0.218 35 D C 0.074 176.349 176.300 -0.042 0.000 1.004 35 D CA 0.616 54.612 54.000 -0.008 0.000 0.880 35 D CB 0.704 41.503 40.800 -0.003 0.000 0.911 35 D HN 0.636 nan 8.370 nan 0.000 0.528 36 Q N -1.217 118.474 119.800 -0.180 0.000 2.736 36 Q HA 0.227 4.562 4.340 -0.009 0.000 0.273 36 Q C -2.224 173.526 176.000 -0.416 0.000 0.948 36 Q CA -0.666 55.042 55.803 -0.158 0.000 0.854 36 Q CB 1.004 29.739 28.738 -0.005 0.000 1.569 36 Q HN 0.039 nan 8.270 nan 0.000 0.405 37 Y N 2.178 122.494 120.300 0.026 0.000 2.329 37 Y HA 0.456 5.000 4.550 -0.009 0.000 0.328 37 Y C -0.276 175.604 175.900 -0.033 0.000 0.992 37 Y CA -0.796 57.271 58.100 -0.055 0.000 1.151 37 Y CB 1.537 39.950 38.460 -0.078 0.000 1.150 37 Y HN 0.422 nan 8.280 nan 0.000 0.450 38 I N 5.103 125.720 120.570 0.078 0.000 2.306 38 I HA 0.277 4.442 4.170 -0.009 0.000 0.288 38 I C -0.138 175.997 176.117 0.030 0.000 1.036 38 I CA -0.535 60.815 61.300 0.083 0.000 1.221 38 I CB 0.993 39.032 38.000 0.065 0.000 1.385 38 I HN 0.689 nan 8.210 nan 0.000 0.472 39 M N 7.889 127.510 119.600 0.035 0.000 2.077 39 M HA 0.473 4.948 4.480 -0.009 0.000 0.348 39 M C -1.070 175.259 176.300 0.048 0.000 1.252 39 M CA -0.128 55.169 55.300 -0.006 0.000 1.096 39 M CB 0.622 33.209 32.600 -0.022 0.000 1.568 39 M HN 0.381 nan 8.290 nan 0.000 0.456 40 I N 4.071 124.674 120.570 0.055 0.000 2.359 40 I HA 0.426 4.590 4.170 -0.009 0.000 0.294 40 I C -0.566 175.644 176.117 0.154 0.000 0.987 40 I CA -0.428 60.952 61.300 0.132 0.000 1.225 40 I CB 1.865 39.942 38.000 0.128 0.000 1.366 40 I HN 0.684 nan 8.210 nan 0.000 0.466 41 S N 3.480 119.269 115.700 0.148 0.000 2.572 41 S HA 0.265 4.730 4.470 -0.009 0.000 0.274 41 S C -1.022 173.419 174.600 -0.265 0.000 1.150 41 S CA -1.097 57.113 58.200 0.018 0.000 0.944 41 S CB 1.732 64.924 63.200 -0.012 0.000 1.071 41 S HN 0.769 nan 8.310 nan 0.000 0.479 42 D N 0.810 120.864 120.400 -0.576 0.000 2.361 42 D HA 0.211 4.846 4.640 -0.009 0.000 0.239 42 D C 1.329 177.311 176.300 -0.529 0.000 1.200 42 D CA -0.264 53.039 54.000 -1.163 0.000 0.915 42 D CB 0.488 40.696 40.800 -0.988 0.000 1.170 42 D HN 0.348 nan 8.370 nan 0.000 0.444 43 S N 0.111 115.532 115.700 -0.466 0.000 2.442 43 S HA -0.068 4.397 4.470 -0.009 0.000 0.236 43 S C 1.990 176.487 174.600 -0.171 0.000 1.007 43 S CA 0.400 58.452 58.200 -0.247 0.000 0.965 43 S CB -0.823 62.259 63.200 -0.197 0.000 0.773 43 S HN 0.703 nan 8.310 nan 0.000 0.504 44 G N 0.949 109.648 108.800 -0.169 0.000 2.650 44 G HA2 0.206 4.161 3.960 -0.009 0.000 0.214 44 G HA3 0.206 4.161 3.960 -0.009 0.000 0.214 44 G C 0.338 175.186 174.900 -0.086 0.000 1.136 44 G CA -0.001 45.037 45.100 -0.105 0.000 0.789 44 G HN 0.454 nan 8.290 nan 0.000 0.536 45 V N 2.309 122.162 119.914 -0.101 0.000 2.470 45 V HA 0.164 4.279 4.120 -0.009 0.000 0.276 45 V C -1.824 174.227 176.094 -0.072 0.000 1.040 45 V CA -1.596 60.662 62.300 -0.070 0.000 1.008 45 V CB 1.110 32.895 31.823 -0.063 0.000 0.990 45 V HN 0.035 nan 8.190 nan 0.000 0.477 46 P HA -0.014 nan 4.420 nan 0.000 0.259 46 P C 0.314 177.551 177.300 -0.105 0.000 1.163 46 P CA 0.283 63.344 63.100 -0.065 0.000 0.760 46 P CB 0.384 32.058 31.700 -0.043 0.000 0.762 47 D N 1.478 121.784 120.400 -0.156 0.000 2.182 47 D HA -0.152 4.483 4.640 -0.009 0.000 0.201 47 D C 1.834 177.901 176.300 -0.387 0.000 0.986 47 D CA 1.746 55.544 54.000 -0.336 0.000 0.847 47 D CB -0.469 40.112 40.800 -0.364 0.000 0.942 47 D HN 0.410 nan 8.370 nan 0.000 0.467 48 S N 0.375 115.976 115.700 -0.165 0.000 2.383 48 S HA -0.149 4.316 4.470 -0.009 0.000 0.229 48 S C 2.195 176.820 174.600 0.041 0.000 1.030 48 S CA 0.624 58.797 58.200 -0.044 0.000 1.002 48 S CB -0.618 62.574 63.200 -0.013 0.000 0.829 48 S HN 0.289 nan 8.310 nan 0.000 0.467 49 I N 1.265 121.845 120.570 0.016 0.000 2.202 49 I HA -0.104 4.061 4.170 -0.009 0.000 0.242 49 I C 2.485 178.705 176.117 0.171 0.000 1.091 49 I CA 0.909 62.277 61.300 0.112 0.000 1.368 49 I CB -0.523 37.517 38.000 0.065 0.000 1.058 49 I HN 0.204 nan 8.210 nan 0.000 0.410 50 V N 0.667 120.608 119.914 0.045 0.000 2.287 50 V HA -0.311 3.803 4.120 -0.009 0.000 0.248 50 V C 2.521 178.737 176.094 0.203 0.000 1.053 50 V CA 1.977 64.320 62.300 0.073 0.000 1.027 50 V CB -1.018 30.796 31.823 -0.016 0.000 0.646 50 V HN 0.414 nan 8.190 nan 0.000 0.447 51 H N -1.534 117.607 119.070 0.118 0.000 2.389 51 H HA -0.131 4.420 4.556 -0.009 0.000 0.299 51 H C 2.046 177.456 175.328 0.137 0.000 1.081 51 H CA 1.616 57.723 56.048 0.099 0.000 1.345 51 H CB -0.747 29.061 29.762 0.078 0.000 1.393 51 H HN 0.569 nan 8.280 nan 0.000 0.520 52 Y N 1.491 121.907 120.300 0.193 0.000 2.128 52 Y HA -0.244 4.301 4.550 -0.009 0.000 0.284 52 Y C 2.632 178.690 175.900 0.262 0.000 1.154 52 Y CA 1.800 60.023 58.100 0.204 0.000 1.149 52 Y CB -0.534 38.037 38.460 0.186 0.000 0.976 52 Y HN 0.156 nan 8.280 nan 0.000 0.505 53 A N 0.485 123.421 122.820 0.193 0.000 1.898 53 A HA -0.071 4.244 4.320 -0.009 0.000 0.216 53 A C 2.443 180.133 177.584 0.176 0.000 1.181 53 A CA 1.795 53.931 52.037 0.166 0.000 0.620 53 A CB -1.546 17.600 19.000 0.243 0.000 0.819 53 A HN 0.643 nan 8.150 nan 0.000 0.442 54 A N -0.259 122.638 122.820 0.129 0.000 1.917 54 A HA -0.250 4.065 4.320 -0.009 0.000 0.219 54 A C 2.012 179.588 177.584 -0.014 0.000 1.182 54 A CA 1.972 54.054 52.037 0.074 0.000 0.633 54 A CB -0.613 18.430 19.000 0.072 0.000 0.819 54 A HN 0.683 nan 8.150 nan 0.000 0.448 55 E N -1.428 118.715 120.200 -0.096 0.000 2.058 55 E HA -0.238 4.107 4.350 -0.009 0.000 0.194 55 E C 1.741 178.078 176.600 -0.438 0.000 0.997 55 E CA 1.754 57.979 56.400 -0.292 0.000 0.801 55 E CB -0.240 29.224 29.700 -0.393 0.000 0.746 55 E HN 0.788 nan 8.360 nan 0.000 0.450 56 Y N -1.390 118.759 120.300 -0.252 0.000 2.395 56 Y HA -0.040 4.505 4.550 -0.009 0.000 0.293 56 Y C 1.847 177.496 175.900 -0.419 0.000 1.123 56 Y CA 0.571 58.459 58.100 -0.354 0.000 1.227 56 Y CB -0.032 38.131 38.460 -0.494 0.000 1.012 56 Y HN 0.075 nan 8.280 nan 0.000 0.552 57 F N -0.548 119.266 119.950 -0.227 0.000 2.234 57 F HA -0.007 4.515 4.527 -0.007 0.000 0.296 57 F C 2.512 178.162 175.800 -0.252 0.000 1.089 57 F CA 1.168 58.921 58.000 -0.411 0.000 1.343 57 F CB -0.842 37.801 39.000 -0.595 0.000 1.040 57 F HN 0.014 nan 8.300 nan 0.000 0.498 58 G N 0.062 108.856 108.800 -0.010 0.000 2.532 58 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.222 58 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.222 58 G C 1.646 176.525 174.900 -0.034 0.000 1.102 58 G CA 0.808 45.898 45.100 -0.017 0.000 0.742 58 G HN 0.290 nan 8.290 nan 0.000 0.577 59 K N -0.592 119.758 120.400 -0.083 0.000 2.439 59 K HA 0.157 4.472 4.320 -0.009 0.000 0.197 59 K C 1.999 178.591 176.600 -0.013 0.000 1.041 59 K CA 0.370 56.616 56.287 -0.068 0.000 0.970 59 K CB 0.017 32.460 32.500 -0.095 0.000 0.773 59 K HN 0.354 nan 8.250 nan 0.000 0.479 60 L N -0.867 120.377 121.223 0.034 0.000 2.467 60 L HA 0.241 4.576 4.340 -0.009 0.000 0.213 60 L C 0.517 177.530 176.870 0.238 0.000 1.053 60 L CA -0.132 54.795 54.840 0.146 0.000 0.847 60 L CB 0.512 42.696 42.059 0.208 0.000 1.075 60 L HN -0.031 nan 8.230 nan 0.000 0.479 61 A N -1.388 121.608 122.820 0.293 0.000 2.567 61 A HA 0.593 4.908 4.320 -0.009 0.000 0.291 61 A C -2.804 174.903 177.584 0.205 0.000 1.048 61 A CA -0.890 51.294 52.037 0.245 0.000 0.661 61 A CB 0.081 19.231 19.000 0.250 0.000 1.288 61 A HN -0.224 nan 8.150 nan 0.000 0.424 62 P HA 0.287 nan 4.420 nan 0.000 0.264 62 P C -0.743 176.522 177.300 -0.058 0.000 1.183 62 P CA 0.230 63.311 63.100 -0.032 0.000 0.763 62 P CB 0.490 32.158 31.700 -0.053 0.000 0.807 63 V N 4.941 124.751 119.914 -0.173 0.000 2.495 63 V HA 0.312 4.427 4.120 -0.009 0.000 0.298 63 V C -0.006 175.862 176.094 -0.376 0.000 1.031 63 V CA -0.516 61.712 62.300 -0.119 0.000 0.871 63 V CB 1.246 33.074 31.823 0.009 0.000 0.988 63 V HN 0.585 nan 8.190 nan 0.000 0.432 64 H N 4.527 123.641 119.070 0.073 0.000 2.524 64 H HA 0.578 5.129 4.556 -0.008 0.000 0.353 64 H C -0.739 174.620 175.328 0.051 0.000 1.136 64 H CA -0.573 55.505 56.048 0.049 0.000 1.193 64 H CB 2.490 32.276 29.762 0.040 0.000 1.558 64 H HN 0.456 nan 8.280 nan 0.000 0.515 65 I N 3.707 124.372 120.570 0.158 0.000 2.336 65 I HA 0.177 4.342 4.170 -0.009 0.000 0.292 65 I C -0.183 176.006 176.117 0.121 0.000 0.991 65 I CA -0.365 61.008 61.300 0.123 0.000 1.227 65 I CB 1.146 39.220 38.000 0.124 0.000 1.366 65 I HN 0.203 nan 8.210 nan 0.000 0.466 66 L N 6.841 128.132 121.223 0.114 0.000 2.319 66 L HA 0.521 4.856 4.340 -0.009 0.000 0.281 66 L C -0.327 176.629 176.870 0.143 0.000 1.005 66 L CA -0.871 54.038 54.840 0.115 0.000 0.828 66 L CB 1.100 43.221 42.059 0.104 0.000 1.227 66 L HN 0.510 nan 8.230 nan 0.000 0.415 67 R N 3.397 123.966 120.500 0.114 0.000 2.536 67 R HA 0.689 5.023 4.340 -0.009 0.000 0.279 67 R C -0.726 175.668 176.300 0.155 0.000 1.001 67 R CA -0.555 55.590 56.100 0.075 0.000 1.027 67 R CB 1.737 32.039 30.300 0.002 0.000 1.096 67 R HN 0.473 nan 8.270 nan 0.000 0.502 68 F N -2.073 117.868 119.950 -0.015 0.000 2.631 68 F HA 0.384 4.908 4.527 -0.006 0.000 0.308 68 F C -0.237 175.535 175.800 -0.046 0.000 1.097 68 F CA -1.486 56.497 58.000 -0.029 0.000 0.952 68 F CB 1.365 40.357 39.000 -0.014 0.000 1.307 68 F HN 0.361 nan 8.300 nan 0.000 0.450 69 Q N 2.002 121.824 119.800 0.036 0.000 2.255 69 Q HA 0.443 4.778 4.340 -0.009 0.000 0.280 69 Q C 0.460 176.412 176.000 -0.079 0.000 1.068 69 Q CA 0.450 56.172 55.803 -0.135 0.000 0.911 69 Q CB 0.853 29.393 28.738 -0.330 0.000 1.157 69 Q HN 1.045 nan 8.270 nan 0.000 0.380 70 G N 2.334 111.018 108.800 -0.192 0.000 2.611 70 G HA2 0.522 4.477 3.960 -0.009 0.000 0.273 70 G HA3 0.522 4.477 3.960 -0.009 0.000 0.273 70 G C -0.048 174.908 174.900 0.093 0.000 1.305 70 G CA -0.041 44.989 45.100 -0.116 0.000 1.010 70 G HN 1.140 nan 8.290 nan 0.000 0.509 71 G N -1.407 107.455 108.800 0.104 0.000 2.712 71 G HA2 -0.013 3.942 3.960 -0.009 0.000 0.686 71 G HA3 -0.013 3.942 3.960 -0.009 0.000 0.686 71 G C 0.257 175.244 174.900 0.146 0.000 1.181 71 G CA 0.482 45.664 45.100 0.136 0.000 0.762 71 G HN 0.806 nan 8.290 nan 0.000 0.641 72 E N 0.190 120.433 120.200 0.071 0.000 2.268 72 E HA 0.021 4.366 4.350 -0.009 0.000 0.195 72 E C 2.186 178.772 176.600 -0.023 0.000 0.995 72 E CA 2.013 58.430 56.400 0.029 0.000 0.836 72 E CB 0.068 29.770 29.700 0.003 0.000 0.763 72 E HN 0.650 nan 8.360 nan 0.000 0.491 73 E N -1.241 118.916 120.200 -0.070 0.000 2.274 73 E HA -0.123 4.222 4.350 -0.009 0.000 0.194 73 E C 0.565 176.837 176.600 -0.548 0.000 0.996 73 E CA 0.865 57.079 56.400 -0.310 0.000 0.840 73 E CB -0.158 29.289 29.700 -0.422 0.000 0.772 73 E HN 0.407 nan 8.360 nan 0.000 0.491 74 Y N 0.084 120.409 120.300 0.042 0.000 2.555 74 Y HA 0.263 4.808 4.550 -0.009 0.000 0.259 74 Y C 0.448 176.385 175.900 0.061 0.000 1.179 74 Y CA -0.357 57.779 58.100 0.059 0.000 1.230 74 Y CB 0.567 39.087 38.460 0.099 0.000 1.146 74 Y HN -0.197 nan 8.280 nan 0.000 0.526 75 K N 2.514 122.972 120.400 0.097 0.000 2.222 75 K HA 0.210 4.525 4.320 -0.009 0.000 0.243 75 K C -0.499 176.083 176.600 -0.030 0.000 1.160 75 K CA 0.090 56.409 56.287 0.054 0.000 1.090 75 K CB -0.292 32.240 32.500 0.053 0.000 1.694 75 K HN 0.271 nan 8.250 nan 0.000 0.361 76 T N -1.632 112.894 114.554 -0.048 0.000 2.841 76 T HA 0.285 4.630 4.350 -0.009 0.000 0.296 76 T C 1.161 175.807 174.700 -0.090 0.000 1.166 76 T CA -0.975 61.085 62.100 -0.066 0.000 1.007 76 T CB 0.933 69.773 68.868 -0.046 0.000 1.253 76 T HN 0.232 nan 8.240 nan 0.000 0.511 77 L N 0.954 122.126 121.223 -0.085 0.000 2.191 77 L HA -0.046 4.289 4.340 -0.009 0.000 0.212 77 L C 2.984 179.808 176.870 -0.077 0.000 1.103 77 L CA 1.520 56.307 54.840 -0.089 0.000 0.769 77 L CB -0.520 41.495 42.059 -0.073 0.000 0.908 77 L HN 0.913 nan 8.230 nan 0.000 0.438 78 S N -0.848 114.819 115.700 -0.054 0.000 2.399 78 S HA -0.175 4.290 4.470 -0.009 0.000 0.231 78 S C 1.927 176.501 174.600 -0.043 0.000 1.022 78 S CA 1.941 60.120 58.200 -0.036 0.000 0.983 78 S CB -0.118 63.076 63.200 -0.010 0.000 0.803 78 S HN 0.421 nan 8.310 nan 0.000 0.480 79 T N 1.292 115.809 114.554 -0.061 0.000 2.896 79 T HA 0.035 4.380 4.350 -0.009 0.000 0.263 79 T C 1.819 176.403 174.700 -0.194 0.000 1.050 79 T CA 1.174 63.208 62.100 -0.110 0.000 1.140 79 T CB -0.337 68.442 68.868 -0.147 0.000 0.877 79 T HN 0.250 nan 8.240 nan 0.000 0.457 80 V N 1.819 121.616 119.914 -0.195 0.000 2.255 80 V HA -0.223 3.892 4.120 -0.009 0.000 0.247 80 V C 2.803 178.815 176.094 -0.137 0.000 1.051 80 V CA 2.176 64.361 62.300 -0.191 0.000 1.018 80 V CB -1.184 30.539 31.823 -0.167 0.000 0.641 80 V HN 0.514 nan 8.190 nan 0.000 0.445 81 T N 0.116 114.608 114.554 -0.104 0.000 2.699 81 T HA -0.255 4.090 4.350 -0.009 0.000 0.268 81 T C 1.895 176.550 174.700 -0.074 0.000 1.036 81 T CA 1.859 63.909 62.100 -0.083 0.000 1.147 81 T CB -0.543 68.286 68.868 -0.065 0.000 0.862 81 T HN 0.587 nan 8.240 nan 0.000 0.446 82 N N 0.892 119.552 118.700 -0.067 0.000 2.166 82 N HA -0.063 4.672 4.740 -0.009 0.000 0.186 82 N C 1.957 177.435 175.510 -0.052 0.000 1.019 82 N CA 0.975 53.996 53.050 -0.048 0.000 0.856 82 N CB -0.198 38.273 38.487 -0.028 0.000 0.993 82 N HN 0.373 nan 8.380 nan 0.000 0.426 83 L N 0.823 121.997 121.223 -0.083 0.000 2.083 83 L HA -0.152 4.183 4.340 -0.009 0.000 0.209 83 L C 2.646 179.478 176.870 -0.063 0.000 1.083 83 L CA 1.111 55.906 54.840 -0.075 0.000 0.752 83 L CB -0.352 41.625 42.059 -0.137 0.000 0.899 83 L HN 0.242 nan 8.230 nan 0.000 0.433 84 Q N -0.539 119.211 119.800 -0.082 0.000 2.046 84 Q HA -0.184 4.151 4.340 -0.009 0.000 0.200 84 Q C 2.200 178.155 176.000 -0.075 0.000 0.975 84 Q CA 1.163 56.914 55.803 -0.087 0.000 0.836 84 Q CB -0.005 28.662 28.738 -0.118 0.000 0.896 84 Q HN 0.410 nan 8.270 nan 0.000 0.428 85 E N 0.788 120.947 120.200 -0.067 0.000 2.058 85 E HA -0.186 4.158 4.350 -0.009 0.000 0.194 85 E C 2.009 178.586 176.600 -0.037 0.000 0.997 85 E CA 1.107 57.475 56.400 -0.053 0.000 0.801 85 E CB -0.113 29.560 29.700 -0.045 0.000 0.746 85 E HN 0.288 nan 8.360 nan 0.000 0.450 86 R N 0.476 120.957 120.500 -0.031 0.000 2.092 86 R HA -0.049 4.285 4.340 -0.009 0.000 0.231 86 R C 2.357 178.642 176.300 -0.025 0.000 1.119 86 R CA 1.183 57.269 56.100 -0.024 0.000 0.970 86 R CB -0.281 30.013 30.300 -0.010 0.000 0.864 86 R HN 0.114 nan 8.270 nan 0.000 0.440 87 A N 1.142 123.952 122.820 -0.017 0.000 1.898 87 A HA -0.117 4.198 4.320 -0.009 0.000 0.216 87 A C 2.006 179.596 177.584 0.010 0.000 1.181 87 A CA 1.050 53.087 52.037 0.001 0.000 0.620 87 A CB -0.291 18.718 19.000 0.014 0.000 0.819 87 A HN 0.078 nan 8.150 nan 0.000 0.442 88 I N 0.144 120.716 120.570 0.004 0.000 2.179 88 I HA -0.225 3.939 4.170 -0.009 0.000 0.242 88 I C 2.934 179.055 176.117 0.007 0.000 1.088 88 I CA 1.417 62.733 61.300 0.026 0.000 1.357 88 I CB -1.651 36.347 38.000 -0.004 0.000 1.051 88 I HN 0.357 nan 8.210 nan 0.000 0.409 89 A N 0.570 123.380 122.820 -0.018 0.000 2.084 89 A HA -0.165 4.150 4.320 -0.009 0.000 0.221 89 A C 2.226 179.777 177.584 -0.056 0.000 1.161 89 A CA 1.396 53.415 52.037 -0.030 0.000 0.653 89 A CB -0.804 18.176 19.000 -0.034 0.000 0.802 89 A HN 0.483 nan 8.150 nan 0.000 0.457 90 L N -1.782 119.392 121.223 -0.080 0.000 2.592 90 L HA 0.280 4.615 4.340 -0.009 0.000 0.227 90 L C 1.511 178.323 176.870 -0.097 0.000 1.127 90 L CA 0.511 55.248 54.840 -0.171 0.000 0.884 90 L CB 0.091 41.964 42.059 -0.309 0.000 1.065 90 L HN 0.542 nan 8.230 nan 0.000 0.457 91 G N 0.031 108.819 108.800 -0.019 0.000 2.131 91 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.223 91 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.223 91 G C 0.423 175.353 174.900 0.050 0.000 0.990 91 G CA -0.157 44.954 45.100 0.018 0.000 0.671 91 G HN 0.455 nan 8.290 nan 0.000 0.521 92 A N -0.063 122.804 122.820 0.077 0.000 2.561 92 A HA 0.525 4.840 4.320 -0.009 0.000 0.234 92 A C 0.658 178.336 177.584 0.156 0.000 1.055 92 A CA 1.440 53.551 52.037 0.124 0.000 0.756 92 A CB 0.025 19.120 19.000 0.158 0.000 0.986 92 A HN 1.993 nan 8.150 nan 0.000 0.505 93 N N 0.069 118.768 118.700 -0.001 0.000 3.344 93 N HA 0.352 5.087 4.740 -0.009 0.000 0.296 93 N C 0.125 175.320 175.510 -0.525 0.000 1.571 93 N CA -0.868 51.936 53.050 -0.410 0.000 0.844 93 N CB 0.526 38.835 38.487 -0.297 0.000 1.718 93 N HN 0.351 nan 8.380 nan 0.000 0.589 94 R N -0.932 119.142 120.500 -0.710 0.000 2.293 94 R HA 0.058 4.393 4.340 -0.009 0.000 0.219 94 R C 0.583 176.818 176.300 -0.109 0.000 1.091 94 R CA 1.146 57.004 56.100 -0.403 0.000 1.004 94 R CB -0.206 29.892 30.300 -0.337 0.000 0.865 94 R HN 0.446 nan 8.270 nan 0.000 0.469 95 R N -1.145 119.307 120.500 -0.079 0.000 2.397 95 R HA 0.125 4.460 4.340 -0.009 0.000 0.241 95 R C 0.047 176.426 176.300 0.132 0.000 0.914 95 R CA 0.060 56.188 56.100 0.047 0.000 1.071 95 R CB 0.874 31.170 30.300 -0.007 0.000 1.116 95 R HN -0.055 nan 8.270 nan 0.000 0.524 96 T N 0.983 115.557 114.554 0.033 0.000 2.918 96 T HA 0.457 4.802 4.350 -0.009 0.000 0.302 96 T C 0.037 174.676 174.700 -0.101 0.000 1.045 96 T CA -0.161 61.919 62.100 -0.034 0.000 1.114 96 T CB 1.390 70.255 68.868 -0.005 0.000 0.965 96 T HN 0.225 nan 8.240 nan 0.000 0.540 97 A N 3.118 125.725 122.820 -0.356 0.000 2.350 97 A HA 0.710 5.025 4.320 -0.009 0.000 0.324 97 A C -0.350 177.098 177.584 -0.226 0.000 1.118 97 A CA -0.798 50.941 52.037 -0.497 0.000 0.783 97 A CB 0.715 19.067 19.000 -1.079 0.000 1.236 97 A HN 0.743 nan 8.150 nan 0.000 0.457 98 I N 2.699 123.176 120.570 -0.156 0.000 2.342 98 I HA 0.272 4.436 4.170 -0.009 0.000 0.291 98 I C -0.535 175.497 176.117 -0.142 0.000 1.010 98 I CA -0.262 60.977 61.300 -0.100 0.000 1.308 98 I CB 1.294 39.254 38.000 -0.068 0.000 1.400 98 I HN 0.272 nan 8.210 nan 0.000 0.488 99 V N 6.164 125.990 119.914 -0.147 0.000 2.334 99 V HA 0.441 4.556 4.120 -0.009 0.000 0.281 99 V C 0.503 176.523 176.094 -0.124 0.000 1.016 99 V CA -0.725 61.432 62.300 -0.237 0.000 0.832 99 V CB 1.346 32.840 31.823 -0.547 0.000 0.999 99 V HN 0.842 nan 8.190 nan 0.000 0.439 100 A N 5.262 128.040 122.820 -0.070 0.000 2.260 100 A HA 0.696 5.011 4.320 -0.009 0.000 0.312 100 A C -0.376 177.258 177.584 0.084 0.000 1.321 100 A CA -0.342 51.718 52.037 0.039 0.000 0.928 100 A CB 0.561 19.621 19.000 0.101 0.000 1.158 100 A HN 0.665 nan 8.150 nan 0.000 0.542 101 V N 3.302 123.258 119.914 0.070 0.000 2.293 101 V HA 0.760 4.875 4.120 -0.009 0.000 0.275 101 V C 0.700 176.835 176.094 0.067 0.000 1.021 101 V CA 0.718 63.065 62.300 0.078 0.000 0.815 101 V CB 0.242 32.107 31.823 0.070 0.000 1.025 101 V HN 1.455 nan 8.190 nan 0.000 0.448 102 G N 3.215 112.055 108.800 0.068 0.000 2.333 102 G HA2 0.513 4.468 3.960 -0.009 0.000 0.288 102 G HA3 0.513 4.468 3.960 -0.009 0.000 0.288 102 G C -0.169 174.751 174.900 0.033 0.000 1.286 102 G CA 0.019 45.142 45.100 0.039 0.000 0.865 102 G HN 0.852 nan 8.290 nan 0.000 0.506 103 G N -1.192 107.617 108.800 0.016 0.000 2.531 103 G HA2 0.531 4.486 3.960 -0.009 0.000 0.253 103 G HA3 0.531 4.486 3.960 -0.009 0.000 0.253 103 G C 1.396 176.285 174.900 -0.018 0.000 1.439 103 G CA 0.646 45.745 45.100 -0.001 0.000 1.056 103 G HN 1.662 nan 8.290 nan 0.000 0.555 104 G N -0.871 107.904 108.800 -0.041 0.000 2.448 104 G HA2 -0.081 3.874 3.960 -0.009 0.000 0.218 104 G HA3 -0.081 3.874 3.960 -0.009 0.000 0.218 104 G C 1.715 176.595 174.900 -0.033 0.000 1.135 104 G CA 0.791 45.848 45.100 -0.071 0.000 0.784 104 G HN 0.361 nan 8.290 nan 0.000 0.543 105 L N 0.378 121.604 121.223 0.004 0.000 2.017 105 L HA -0.060 4.275 4.340 -0.009 0.000 0.208 105 L C 3.026 179.976 176.870 0.134 0.000 1.073 105 L CA 1.962 56.835 54.840 0.055 0.000 0.745 105 L CB -0.404 41.699 42.059 0.074 0.000 0.894 105 L HN 0.174 nan 8.230 nan 0.000 0.432 106 T N -0.558 114.088 114.554 0.153 0.000 2.746 106 T HA -0.130 4.215 4.350 -0.009 0.000 0.267 106 T C 1.637 176.431 174.700 0.157 0.000 1.039 106 T CA 1.203 63.447 62.100 0.241 0.000 1.142 106 T CB -0.735 68.231 68.868 0.163 0.000 0.866 106 T HN 0.646 nan 8.240 nan 0.000 0.444 107 G N 2.119 110.977 108.800 0.097 0.000 2.476 107 G HA2 -0.305 3.650 3.960 -0.009 0.000 0.218 107 G HA3 -0.305 3.650 3.960 -0.009 0.000 0.218 107 G C 1.677 176.628 174.900 0.085 0.000 1.164 107 G CA 0.843 46.011 45.100 0.113 0.000 0.768 107 G HN 0.410 nan 8.290 nan 0.000 0.560 108 N N 0.136 118.837 118.700 0.002 0.000 2.142 108 N HA -0.076 4.659 4.740 -0.009 0.000 0.186 108 N C 2.393 177.846 175.510 -0.094 0.000 1.023 108 N CA 1.139 54.151 53.050 -0.062 0.000 0.852 108 N CB -0.261 38.171 38.487 -0.092 0.000 0.998 108 N HN 0.201 nan 8.380 nan 0.000 0.424 109 V N 1.648 121.519 119.914 -0.071 0.000 2.307 109 V HA -0.159 3.956 4.120 -0.009 0.000 0.245 109 V C 2.415 178.409 176.094 -0.167 0.000 1.045 109 V CA 1.818 64.011 62.300 -0.178 0.000 1.024 109 V CB -0.789 30.837 31.823 -0.329 0.000 0.651 109 V HN 0.271 nan 8.190 nan 0.000 0.449 110 A N 0.293 123.069 122.820 -0.072 0.000 1.929 110 A HA -0.002 4.313 4.320 -0.009 0.000 0.216 110 A C 2.398 179.950 177.584 -0.054 0.000 1.176 110 A CA 1.653 53.657 52.037 -0.054 0.000 0.628 110 A CB -1.137 17.867 19.000 0.006 0.000 0.816 110 A HN 0.512 nan 8.150 nan 0.000 0.444 111 G N -0.168 108.619 108.800 -0.021 0.000 2.491 111 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.218 111 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.218 111 G C 1.531 176.406 174.900 -0.042 0.000 1.180 111 G CA 1.459 46.564 45.100 0.008 0.000 0.774 111 G HN 0.316 nan 8.290 nan 0.000 0.562 112 V N 1.632 121.443 119.914 -0.172 0.000 2.295 112 V HA -0.129 3.986 4.120 -0.009 0.000 0.246 112 V C 3.350 179.424 176.094 -0.033 0.000 1.049 112 V CA 2.053 64.214 62.300 -0.232 0.000 1.024 112 V CB -1.025 30.576 31.823 -0.370 0.000 0.648 112 V HN 0.513 nan 8.190 nan 0.000 0.447 113 A N 0.248 123.007 122.820 -0.100 0.000 1.873 113 A HA -0.232 4.082 4.320 -0.009 0.000 0.218 113 A C 2.437 179.964 177.584 -0.095 0.000 1.193 113 A CA 2.652 54.630 52.037 -0.099 0.000 0.629 113 A CB -1.022 17.907 19.000 -0.117 0.000 0.826 113 A HN 0.605 nan 8.150 nan 0.000 0.447 114 A N -0.839 121.921 122.820 -0.100 0.000 1.933 114 A HA 0.151 4.466 4.320 -0.009 0.000 0.218 114 A C 2.405 179.782 177.584 -0.345 0.000 1.175 114 A CA 1.877 53.840 52.037 -0.125 0.000 0.628 114 A CB -1.364 17.608 19.000 -0.047 0.000 0.814 114 A HN 0.848 nan 8.150 nan 0.000 0.444 115 G N -1.047 107.423 108.800 -0.550 0.000 2.470 115 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.220 115 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.220 115 G C 1.496 176.000 174.900 -0.659 0.000 1.121 115 G CA 1.110 45.501 45.100 -1.181 0.000 0.766 115 G HN 0.496 nan 8.290 nan 0.000 0.553 116 M N -0.526 118.908 119.600 -0.277 0.000 2.516 116 M HA 0.350 4.825 4.480 -0.009 0.000 0.259 116 M C 0.832 177.017 176.300 -0.191 0.000 1.146 116 M CA 0.104 55.281 55.300 -0.204 0.000 1.122 116 M CB 0.365 32.922 32.600 -0.072 0.000 1.341 116 M HN 0.043 nan 8.290 nan 0.000 0.478 117 M N 1.153 120.647 119.600 -0.177 0.000 2.227 117 M HA 0.079 4.553 4.480 -0.009 0.000 0.349 117 M C -0.533 175.702 176.300 -0.108 0.000 1.443 117 M CA 0.430 55.578 55.300 -0.252 0.000 1.110 117 M CB -0.067 32.451 32.600 -0.136 0.000 1.773 117 M HN 0.231 nan 8.290 nan 0.000 0.463 118 F N 1.486 121.407 119.950 -0.047 0.000 3.084 118 F HA -0.342 4.182 4.527 -0.005 0.000 0.286 118 F C 0.781 176.558 175.800 -0.039 0.000 0.855 118 F CA 0.491 58.472 58.000 -0.031 0.000 1.091 118 F CB -2.009 36.984 39.000 -0.012 0.000 1.177 118 F HN 0.767 nan 8.300 nan 0.000 0.542 119 R N -1.783 118.714 120.500 -0.004 0.000 3.758 119 R HA -0.093 4.242 4.340 -0.009 0.000 0.299 119 R C 0.624 176.905 176.300 -0.031 0.000 1.182 119 R CA 0.875 56.946 56.100 -0.049 0.000 0.809 119 R CB -2.047 28.243 30.300 -0.018 0.000 1.249 119 R HN 1.492 nan 8.270 nan 0.000 0.497 120 G N 0.424 109.217 108.800 -0.012 0.000 2.897 120 G HA2 0.158 4.113 3.960 -0.009 0.000 0.392 120 G HA3 0.158 4.113 3.960 -0.009 0.000 0.392 120 G C -0.256 174.756 174.900 0.186 0.000 1.263 120 G CA -0.394 44.726 45.100 0.034 0.000 1.185 120 G HN 0.315 nan 8.290 nan 0.000 0.573 121 I N 0.335 121.007 120.570 0.171 0.000 3.100 121 I HA 0.946 5.111 4.170 -0.009 0.000 0.312 121 I C 0.751 177.002 176.117 0.224 0.000 1.063 121 I CA -1.328 60.091 61.300 0.199 0.000 1.031 121 I CB 2.037 40.143 38.000 0.176 0.000 1.243 121 I HN 1.006 nan 8.210 nan 0.000 0.483 122 A N 3.407 126.320 122.820 0.156 0.000 2.520 122 A HA 0.357 4.672 4.320 -0.009 0.000 0.245 122 A C -0.336 177.239 177.584 -0.015 0.000 1.072 122 A CA -0.151 51.939 52.037 0.088 0.000 0.761 122 A CB -0.020 18.988 19.000 0.013 0.000 1.004 122 A HN 0.693 nan 8.150 nan 0.000 0.499 123 L N 4.043 125.267 121.223 0.002 0.000 2.307 123 L HA 0.608 4.943 4.340 -0.009 0.000 0.284 123 L C -0.945 175.797 176.870 -0.214 0.000 1.023 123 L CA -0.531 54.239 54.840 -0.117 0.000 0.810 123 L CB 1.040 43.039 42.059 -0.100 0.000 1.231 123 L HN 0.655 nan 8.230 nan 0.000 0.423 124 I N 3.678 124.106 120.570 -0.238 0.000 2.447 124 I HA 0.256 4.421 4.170 -0.009 0.000 0.287 124 I C -0.761 175.224 176.117 -0.219 0.000 1.023 124 I CA -0.608 60.612 61.300 -0.133 0.000 1.083 124 I CB 1.761 39.797 38.000 0.061 0.000 1.245 124 I HN 0.593 nan 8.210 nan 0.000 0.434 125 H N 4.853 123.880 119.070 -0.071 0.000 2.620 125 H HA 0.361 4.912 4.556 -0.009 0.000 0.313 125 H C -0.505 174.846 175.328 0.039 0.000 1.075 125 H CA -0.455 55.548 56.048 -0.074 0.000 1.397 125 H CB 1.547 31.193 29.762 -0.194 0.000 1.446 125 H HN 0.220 nan 8.280 nan 0.000 0.493 126 V N 6.654 126.697 119.914 0.215 0.000 2.235 126 V HA 0.173 4.288 4.120 -0.009 0.000 0.266 126 V C -2.233 173.958 176.094 0.162 0.000 1.055 126 V CA -1.692 60.751 62.300 0.237 0.000 0.844 126 V CB 0.366 32.346 31.823 0.262 0.000 1.097 126 V HN 0.679 nan 8.190 nan 0.000 0.453 127 P HA 0.166 nan 4.420 nan 0.000 0.276 127 P C 0.799 178.159 177.300 0.101 0.000 1.253 127 P CA 0.159 63.292 63.100 0.056 0.000 0.766 127 P CB 1.125 32.813 31.700 -0.019 0.000 0.845 128 T N -1.213 113.392 114.554 0.083 0.000 3.069 128 T HA 0.129 4.474 4.350 -0.009 0.000 0.252 128 T C 0.606 175.357 174.700 0.086 0.000 1.053 128 T CA -0.010 62.145 62.100 0.091 0.000 0.964 128 T CB -0.539 68.374 68.868 0.075 0.000 1.005 128 T HN 0.484 nan 8.240 nan 0.000 0.532 129 T N -1.595 113.007 114.554 0.079 0.000 2.908 129 T HA 0.571 4.916 4.350 -0.009 0.000 0.290 129 T C 0.377 175.161 174.700 0.139 0.000 1.034 129 T CA -0.946 61.216 62.100 0.102 0.000 1.010 129 T CB 1.484 70.390 68.868 0.063 0.000 1.068 129 T HN -0.057 nan 8.240 nan 0.000 0.481 130 F N 1.841 121.818 119.950 0.044 0.000 2.171 130 F HA 0.030 4.552 4.527 -0.008 0.000 0.300 130 F C 1.769 177.589 175.800 0.034 0.000 1.090 130 F CA 1.031 59.060 58.000 0.049 0.000 1.293 130 F CB -0.522 38.513 39.000 0.058 0.000 1.013 130 F HN 0.559 nan 8.300 nan 0.000 0.486 131 L N 0.851 122.005 121.223 -0.114 0.000 2.012 131 L HA -0.112 4.223 4.340 -0.009 0.000 0.210 131 L C 2.442 179.195 176.870 -0.194 0.000 1.073 131 L CA 2.296 57.029 54.840 -0.178 0.000 0.748 131 L CB -1.483 40.557 42.059 -0.032 0.000 0.891 131 L HN 0.156 nan 8.230 nan 0.000 0.431 132 A N -0.779 121.966 122.820 -0.124 0.000 1.898 132 A HA -0.011 4.304 4.320 -0.009 0.000 0.216 132 A C 2.416 179.910 177.584 -0.149 0.000 1.181 132 A CA 1.615 53.570 52.037 -0.137 0.000 0.620 132 A CB -1.126 17.813 19.000 -0.102 0.000 0.819 132 A HN 0.564 nan 8.150 nan 0.000 0.442 133 A N -0.051 122.709 122.820 -0.101 0.000 1.969 133 A HA -0.021 4.294 4.320 -0.009 0.000 0.218 133 A C 2.306 179.866 177.584 -0.041 0.000 1.169 133 A CA 2.213 54.248 52.037 -0.004 0.000 0.635 133 A CB -0.534 18.538 19.000 0.121 0.000 0.810 133 A HN 1.031 nan 8.150 nan 0.000 0.445 134 S N -2.797 112.722 115.700 -0.303 0.000 2.540 134 S HA 0.177 4.642 4.470 -0.009 0.000 0.222 134 S C 0.909 175.354 174.600 -0.258 0.000 1.008 134 S CA 0.624 58.613 58.200 -0.353 0.000 0.939 134 S CB 0.291 63.025 63.200 -0.776 0.000 0.865 134 S HN 0.432 nan 8.310 nan 0.000 0.499 135 D N 1.822 122.090 120.400 -0.220 0.000 3.081 135 D HA 0.091 4.726 4.640 -0.009 0.000 0.243 135 D C 1.919 178.141 176.300 -0.129 0.000 1.388 135 D CA 1.320 55.225 54.000 -0.158 0.000 1.245 135 D CB -0.071 40.657 40.800 -0.121 0.000 1.319 135 D HN 0.309 nan 8.370 nan 0.000 0.377 136 S N -0.124 115.490 115.700 -0.143 0.000 2.453 136 S HA -0.023 4.442 4.470 -0.009 0.000 0.231 136 S C 1.946 176.427 174.600 -0.198 0.000 1.005 136 S CA 0.826 58.933 58.200 -0.154 0.000 0.949 136 S CB -0.155 62.947 63.200 -0.163 0.000 0.774 136 S HN 0.112 nan 8.310 nan 0.000 0.510 137 V N 0.990 120.765 119.914 -0.230 0.000 3.306 137 V HA 0.284 4.399 4.120 -0.009 0.000 0.264 137 V C 0.931 176.999 176.094 -0.044 0.000 1.149 137 V CA 0.839 62.962 62.300 -0.296 0.000 1.143 137 V CB -0.432 31.147 31.823 -0.405 0.000 0.767 137 V HN 0.523 nan 8.190 nan 0.000 0.476 138 L N 0.505 121.743 121.223 0.024 0.000 2.923 138 L HA 0.429 4.764 4.340 -0.009 0.000 0.231 138 L C 0.073 177.047 176.870 0.174 0.000 1.300 138 L CA 0.264 55.203 54.840 0.164 0.000 1.184 138 L CB 0.259 42.336 42.059 0.030 0.000 1.511 138 L HN 0.192 nan 8.230 nan 0.000 0.448 139 S N 0.313 116.116 115.700 0.172 0.000 2.578 139 S HA 0.338 4.803 4.470 -0.009 0.000 0.285 139 S C 0.137 174.617 174.600 -0.200 0.000 1.126 139 S CA -0.732 57.494 58.200 0.044 0.000 0.878 139 S CB 1.097 64.291 63.200 -0.009 0.000 1.091 139 S HN 0.391 nan 8.310 nan 0.000 0.450 140 I N 0.540 120.883 120.570 -0.379 0.000 3.875 140 I HA 0.478 4.643 4.170 -0.009 0.000 0.329 140 I C 0.362 176.469 176.117 -0.016 0.000 1.295 140 I CA -0.481 60.635 61.300 -0.306 0.000 1.129 140 I CB -0.171 37.522 38.000 -0.512 0.000 1.008 140 I HN 0.283 nan 8.210 nan 0.000 0.413 141 K N 2.853 123.242 120.400 -0.019 0.000 2.412 141 K HA 0.244 4.559 4.320 -0.009 0.000 0.281 141 K C -0.326 176.173 176.600 -0.168 0.000 1.027 141 K CA 0.037 56.235 56.287 -0.150 0.000 0.989 141 K CB 0.561 32.994 32.500 -0.111 0.000 0.935 141 K HN 0.279 nan 8.250 nan 0.000 0.475 142 Q N 1.069 120.710 119.800 -0.265 0.000 2.372 142 Q HA 0.710 5.044 4.340 -0.009 0.000 0.273 142 Q C -1.249 174.503 176.000 -0.413 0.000 1.078 142 Q CA -0.862 54.763 55.803 -0.297 0.000 0.806 142 Q CB 2.453 30.980 28.738 -0.353 0.000 1.332 142 Q HN 0.707 nan 8.270 nan 0.000 0.435 143 A N 0.701 123.320 122.820 -0.336 0.000 2.599 143 A HA 0.782 5.097 4.320 -0.009 0.000 0.294 143 A C -1.031 176.414 177.584 -0.232 0.000 1.055 143 A CA -0.397 51.455 52.037 -0.309 0.000 0.683 143 A CB 1.147 20.002 19.000 -0.241 0.000 1.278 143 A HN 0.618 nan 8.150 nan 0.000 0.412 144 V N -1.057 118.733 119.914 -0.205 0.000 3.156 144 V HA 0.780 4.895 4.120 -0.009 0.000 0.311 144 V C -0.718 175.309 176.094 -0.112 0.000 1.208 144 V CA -1.320 60.893 62.300 -0.145 0.000 1.063 144 V CB 1.892 33.625 31.823 -0.150 0.000 1.098 144 V HN 0.804 nan 8.190 nan 0.000 0.452 145 N N 0.761 119.411 118.700 -0.082 0.000 2.492 145 N HA 0.694 5.429 4.740 -0.009 0.000 0.289 145 N C -0.992 174.481 175.510 -0.063 0.000 1.133 145 N CA -0.314 52.698 53.050 -0.063 0.000 0.961 145 N CB 1.557 40.014 38.487 -0.049 0.000 1.186 145 N HN 0.613 nan 8.380 nan 0.000 0.493 146 L N 0.430 121.624 121.223 -0.049 0.000 2.334 146 L HA 0.346 4.681 4.340 -0.009 0.000 0.272 146 L C 1.743 178.591 176.870 -0.036 0.000 1.020 146 L CA -0.027 54.787 54.840 -0.043 0.000 0.812 146 L CB 1.078 43.116 42.059 -0.035 0.000 1.264 146 L HN 0.601 nan 8.230 nan 0.000 0.439 147 T N 0.328 114.860 114.554 -0.037 0.000 2.653 147 T HA -0.223 4.122 4.350 -0.009 0.000 0.267 147 T C 1.503 176.196 174.700 -0.012 0.000 1.037 147 T CA 2.384 64.466 62.100 -0.031 0.000 1.159 147 T CB -0.125 68.727 68.868 -0.027 0.000 0.859 147 T HN 0.781 nan 8.240 nan 0.000 0.449 148 S N 0.143 115.840 115.700 -0.005 0.000 2.603 148 S HA 0.425 4.890 4.470 -0.009 0.000 0.229 148 S C 0.938 175.556 174.600 0.029 0.000 0.972 148 S CA 0.111 58.318 58.200 0.012 0.000 0.935 148 S CB 0.141 63.344 63.200 0.005 0.000 0.769 148 S HN 0.864 nan 8.310 nan 0.000 0.536 149 G N 0.448 109.260 108.800 0.020 0.000 2.336 149 G HA2 0.259 4.214 3.960 -0.009 0.000 0.300 149 G HA3 0.259 4.214 3.960 -0.009 0.000 0.300 149 G C -1.795 173.120 174.900 0.025 0.000 1.375 149 G CA -1.152 43.974 45.100 0.043 0.000 0.885 149 G HN 0.091 nan 8.290 nan 0.000 0.599 150 K N 0.527 120.964 120.400 0.061 0.000 2.276 150 K HA 0.314 4.629 4.320 -0.009 0.000 0.283 150 K C 0.339 176.925 176.600 -0.023 0.000 1.044 150 K CA -0.173 56.138 56.287 0.041 0.000 0.944 150 K CB 0.134 32.724 32.500 0.151 0.000 1.012 150 K HN 0.529 nan 8.250 nan 0.000 0.472 151 N N 2.528 121.195 118.700 -0.055 0.000 2.735 151 N HA -0.207 4.527 4.740 -0.009 0.000 0.248 151 N C 0.194 175.643 175.510 -0.102 0.000 1.083 151 N CA 0.601 53.593 53.050 -0.097 0.000 0.703 151 N CB -1.236 37.186 38.487 -0.109 0.000 1.005 151 N HN 0.595 nan 8.380 nan 0.000 0.550 152 L N -1.207 119.967 121.223 -0.080 0.000 2.509 152 L HA 0.097 4.432 4.340 -0.009 0.000 0.222 152 L C 0.721 177.542 176.870 -0.083 0.000 1.123 152 L CA 0.374 55.172 54.840 -0.070 0.000 0.856 152 L CB 0.213 42.246 42.059 -0.044 0.000 0.985 152 L HN 0.196 nan 8.230 nan 0.000 0.456 153 V N -2.698 117.149 119.914 -0.111 0.000 2.525 153 V HA 0.990 5.105 4.120 -0.009 0.000 0.299 153 V C -0.138 175.829 176.094 -0.212 0.000 1.034 153 V CA -0.219 62.007 62.300 -0.123 0.000 0.863 153 V CB 0.994 32.760 31.823 -0.096 0.000 0.999 153 V HN 0.111 nan 8.190 nan 0.000 0.423 154 G N 3.524 112.180 108.800 -0.239 0.000 2.364 154 G HA2 0.805 4.760 3.960 -0.009 0.000 0.286 154 G HA3 0.805 4.760 3.960 -0.009 0.000 0.286 154 G C -1.416 173.284 174.900 -0.334 0.000 1.241 154 G CA 0.129 44.941 45.100 -0.481 0.000 0.887 154 G HN 1.872 nan 8.290 nan 0.000 0.484 155 F N -2.768 117.049 119.950 -0.222 0.000 3.332 155 F HA 0.734 5.254 4.527 -0.012 0.000 0.327 155 F C -2.182 173.427 175.800 -0.318 0.000 1.128 155 F CA -2.409 55.469 58.000 -0.203 0.000 0.854 155 F CB 0.531 39.512 39.000 -0.031 0.000 1.500 155 F HN 0.514 nan 8.300 nan 0.000 0.485 156 Y N 0.568 121.145 120.300 0.461 0.000 2.331 156 Y HA 0.635 5.180 4.550 -0.009 0.000 0.338 156 Y C -1.150 174.990 175.900 0.400 0.000 0.992 156 Y CA -0.870 57.432 58.100 0.338 0.000 1.121 156 Y CB 1.625 40.292 38.460 0.345 0.000 1.184 156 Y HN 0.655 nan 8.280 nan 0.000 0.469 157 Y N 5.590 126.033 120.300 0.239 0.000 2.313 157 Y HA 0.371 4.918 4.550 -0.007 0.000 0.320 157 Y C -2.955 172.944 175.900 -0.003 0.000 1.171 157 Y CA -2.329 55.855 58.100 0.139 0.000 1.093 157 Y CB 2.060 40.671 38.460 0.251 0.000 1.224 157 Y HN 0.386 nan 8.280 nan 0.000 0.421 158 P HA 0.348 nan 4.420 nan 0.000 0.281 158 P C -2.953 174.059 177.300 -0.479 0.000 1.249 158 P CA -1.685 61.172 63.100 -0.403 0.000 0.810 158 P CB 1.555 33.109 31.700 -0.244 0.000 1.008 159 P HA 0.352 nan 4.420 nan 0.000 0.280 159 P C 0.448 177.465 177.300 -0.471 0.000 1.272 159 P CA -0.461 62.325 63.100 -0.523 0.000 0.819 159 P CB 1.577 32.870 31.700 -0.678 0.000 1.122 160 R N -0.206 120.128 120.500 -0.277 0.000 2.156 160 R HA 0.283 4.618 4.340 -0.009 0.000 0.207 160 R C 0.225 176.204 176.300 -0.534 0.000 1.040 160 R CA 0.845 56.807 56.100 -0.230 0.000 1.013 160 R CB -0.272 30.076 30.300 0.079 0.000 0.931 160 R HN 0.513 nan 8.270 nan 0.000 0.465 161 F N -1.405 118.489 119.950 -0.092 0.000 2.645 161 F HA 0.417 4.939 4.527 -0.009 0.000 0.310 161 F C -0.666 174.897 175.800 -0.396 0.000 1.102 161 F CA -1.100 56.797 58.000 -0.173 0.000 0.952 161 F CB 2.054 40.980 39.000 -0.123 0.000 1.326 161 F HN -0.472 nan 8.300 nan 0.000 0.456 162 V N 2.204 121.914 119.914 -0.339 0.000 2.623 162 V HA 0.480 4.595 4.120 -0.009 0.000 0.304 162 V C -1.341 174.435 176.094 -0.531 0.000 1.054 162 V CA -0.975 61.061 62.300 -0.440 0.000 0.882 162 V CB 1.961 33.370 31.823 -0.691 0.000 1.002 162 V HN 0.538 nan 8.190 nan 0.000 0.424 163 F N 2.906 122.927 119.950 0.118 0.000 2.460 163 F HA 0.783 5.305 4.527 -0.009 0.000 0.341 163 F C 0.369 176.304 175.800 0.224 0.000 1.130 163 F CA -0.630 57.478 58.000 0.179 0.000 0.962 163 F CB 1.990 41.068 39.000 0.130 0.000 1.171 163 F HN 0.544 nan 8.300 nan 0.000 0.436 164 A N 2.558 125.682 122.820 0.507 0.000 2.285 164 A HA 0.385 4.700 4.320 -0.009 0.000 0.310 164 A C -0.952 176.850 177.584 0.363 0.000 1.266 164 A CA -0.641 51.653 52.037 0.428 0.000 0.832 164 A CB 0.497 19.813 19.000 0.526 0.000 1.163 164 A HN 0.616 nan 8.150 nan 0.000 0.499 165 D N 3.370 123.927 120.400 0.261 0.000 2.352 165 D HA 0.106 4.740 4.640 -0.009 0.000 0.245 165 D C 1.527 177.904 176.300 0.128 0.000 1.224 165 D CA 0.652 54.754 54.000 0.170 0.000 0.879 165 D CB 1.038 41.921 40.800 0.138 0.000 1.057 165 D HN 0.569 nan 8.370 nan 0.000 0.491 166 T N 1.915 116.540 114.554 0.118 0.000 3.007 166 T HA -0.171 4.173 4.350 -0.009 0.000 0.270 166 T C 1.780 176.487 174.700 0.012 0.000 1.107 166 T CA 0.601 62.757 62.100 0.093 0.000 1.118 166 T CB 0.184 69.111 68.868 0.099 0.000 0.889 166 T HN 0.257 nan 8.240 nan 0.000 0.506 167 R N 1.418 121.878 120.500 -0.067 0.000 2.062 167 R HA 0.191 4.526 4.340 -0.009 0.000 0.231 167 R C 2.296 178.548 176.300 -0.080 0.000 1.136 167 R CA 1.243 57.268 56.100 -0.125 0.000 0.948 167 R CB -0.927 29.185 30.300 -0.313 0.000 0.845 167 R HN 0.477 nan 8.270 nan 0.000 0.430 168 I N 0.591 121.119 120.570 -0.070 0.000 2.151 168 I HA -0.338 3.827 4.170 -0.009 0.000 0.243 168 I C 2.067 178.196 176.117 0.020 0.000 1.080 168 I CA 1.478 62.760 61.300 -0.029 0.000 1.339 168 I CB -0.312 37.691 38.000 0.005 0.000 1.039 168 I HN 0.212 nan 8.210 nan 0.000 0.409 169 L N 0.233 121.492 121.223 0.060 0.000 2.093 169 L HA -0.169 4.166 4.340 -0.009 0.000 0.208 169 L C 2.747 179.653 176.870 0.059 0.000 1.085 169 L CA 1.543 56.444 54.840 0.101 0.000 0.755 169 L CB -0.715 41.450 42.059 0.175 0.000 0.904 169 L HN 0.382 nan 8.230 nan 0.000 0.435 170 S N -0.593 115.123 115.700 0.027 0.000 2.474 170 S HA -0.161 4.304 4.470 -0.009 0.000 0.235 170 S C 1.413 176.014 174.600 0.002 0.000 0.997 170 S CA 0.973 59.179 58.200 0.011 0.000 0.949 170 S CB -0.223 62.975 63.200 -0.004 0.000 0.766 170 S HN 0.544 nan 8.310 nan 0.000 0.517 171 E N 1.649 121.848 120.200 -0.001 0.000 2.501 171 E HA 0.155 4.500 4.350 -0.009 0.000 0.201 171 E C 0.166 176.767 176.600 0.002 0.000 1.016 171 E CA -0.025 56.370 56.400 -0.009 0.000 0.920 171 E CB 0.743 30.429 29.700 -0.023 0.000 1.023 171 E HN 0.692 nan 8.360 nan 0.000 0.474 172 S N 1.412 117.124 115.700 0.021 0.000 2.593 172 S HA 0.252 4.716 4.470 -0.009 0.000 0.269 172 S C -2.379 172.236 174.600 0.025 0.000 1.334 172 S CA -1.444 56.775 58.200 0.032 0.000 1.015 172 S CB 0.386 63.624 63.200 0.063 0.000 0.912 172 S HN -0.204 nan 8.310 nan 0.000 0.541 173 P HA 0.157 nan 4.420 nan 0.000 0.264 173 P C -1.918 175.395 177.300 0.022 0.000 1.183 173 P CA -1.001 62.108 63.100 0.015 0.000 0.763 173 P CB -0.175 31.534 31.700 0.014 0.000 0.807 174 P HA -0.150 nan 4.420 nan 0.000 0.216 174 P C 1.496 178.808 177.300 0.020 0.000 1.150 174 P CA 1.377 64.478 63.100 0.003 0.000 0.843 174 P CB 0.028 31.714 31.700 -0.024 0.000 0.787 175 R N -0.239 120.271 120.500 0.017 0.000 2.120 175 R HA -0.123 4.212 4.340 -0.009 0.000 0.234 175 R C 2.308 178.634 176.300 0.044 0.000 1.123 175 R CA 1.240 57.353 56.100 0.022 0.000 0.975 175 R CB -0.292 30.015 30.300 0.011 0.000 0.866 175 R HN 0.248 nan 8.270 nan 0.000 0.446 176 Q N -0.491 119.343 119.800 0.056 0.000 2.083 176 Q HA -0.098 4.237 4.340 -0.009 0.000 0.198 176 Q C 2.144 178.229 176.000 0.143 0.000 0.969 176 Q CA 1.470 57.323 55.803 0.083 0.000 0.838 176 Q CB 0.159 28.940 28.738 0.072 0.000 0.900 176 Q HN 0.234 nan 8.270 nan 0.000 0.436 177 V N 1.760 121.760 119.914 0.144 0.000 2.295 177 V HA -0.289 3.826 4.120 -0.009 0.000 0.246 177 V C 2.396 178.615 176.094 0.208 0.000 1.049 177 V CA 1.975 64.390 62.300 0.191 0.000 1.024 177 V CB -0.623 31.248 31.823 0.081 0.000 0.648 177 V HN 0.351 nan 8.190 nan 0.000 0.447 178 K N 0.393 120.865 120.400 0.120 0.000 2.074 178 K HA -0.259 4.056 4.320 -0.009 0.000 0.209 178 K C 2.194 178.851 176.600 0.095 0.000 1.048 178 K CA 1.825 58.164 56.287 0.087 0.000 0.926 178 K CB -0.383 32.140 32.500 0.038 0.000 0.713 178 K HN 0.435 nan 8.250 nan 0.000 0.444 179 A N 0.615 123.495 122.820 0.100 0.000 1.883 179 A HA -0.112 4.203 4.320 -0.009 0.000 0.217 179 A C 2.375 180.026 177.584 0.112 0.000 1.186 179 A CA 2.060 54.149 52.037 0.086 0.000 0.624 179 A CB -1.205 17.848 19.000 0.088 0.000 0.822 179 A HN 0.578 nan 8.150 nan 0.000 0.444 180 G N -1.481 107.429 108.800 0.183 0.000 2.421 180 G HA2 -0.091 3.863 3.960 -0.009 0.000 0.217 180 G HA3 -0.091 3.863 3.960 -0.009 0.000 0.217 180 G C 1.438 176.456 174.900 0.196 0.000 1.143 180 G CA 1.002 46.167 45.100 0.109 0.000 0.784 180 G HN 0.313 nan 8.290 nan 0.000 0.541 181 M N 0.597 120.380 119.600 0.304 0.000 2.213 181 M HA -0.037 4.438 4.480 -0.009 0.000 0.263 181 M C 2.631 178.945 176.300 0.024 0.000 1.062 181 M CA 0.486 55.852 55.300 0.110 0.000 1.105 181 M CB -1.428 31.178 32.600 0.009 0.000 1.385 181 M HN 0.277 nan 8.290 nan 0.000 0.417 182 C N 0.505 119.825 119.300 0.034 0.000 2.425 182 C HA -0.125 4.330 4.460 -0.009 0.000 0.277 182 C C 2.592 177.606 174.990 0.041 0.000 1.280 182 C CA 0.721 59.743 59.018 0.007 0.000 1.744 182 C CB -0.840 26.885 27.740 -0.024 0.000 1.989 182 C HN 0.525 nan 8.230 nan 0.000 0.491 183 E N 0.341 120.582 120.200 0.068 0.000 2.158 183 E HA -0.071 4.274 4.350 -0.009 0.000 0.191 183 E C 2.059 178.736 176.600 0.128 0.000 0.982 183 E CA 0.428 56.897 56.400 0.115 0.000 0.823 183 E CB -0.508 29.255 29.700 0.104 0.000 0.766 183 E HN 0.676 nan 8.360 nan 0.000 0.468 184 L N 0.837 122.120 121.223 0.100 0.000 1.994 184 L HA -0.177 4.157 4.340 -0.009 0.000 0.208 184 L C 2.363 179.350 176.870 0.195 0.000 1.071 184 L CA 1.045 55.986 54.840 0.170 0.000 0.745 184 L CB -0.188 41.904 42.059 0.054 0.000 0.892 184 L HN -0.086 nan 8.230 nan 0.000 0.431 185 V N 0.412 120.373 119.914 0.079 0.000 2.392 185 V HA -0.350 3.764 4.120 -0.009 0.000 0.249 185 V C 2.619 178.782 176.094 0.114 0.000 1.059 185 V CA 2.262 64.598 62.300 0.059 0.000 1.051 185 V CB -0.786 31.026 31.823 -0.018 0.000 0.658 185 V HN 0.539 nan 8.190 nan 0.000 0.455 186 K N 0.271 120.760 120.400 0.147 0.000 2.057 186 K HA -0.232 4.083 4.320 -0.009 0.000 0.207 186 K C 1.972 178.703 176.600 0.218 0.000 1.049 186 K CA 1.889 58.301 56.287 0.209 0.000 0.931 186 K CB -0.226 32.426 32.500 0.253 0.000 0.714 186 K HN 0.460 nan 8.250 nan 0.000 0.440 187 N N 1.042 119.894 118.700 0.255 0.000 2.120 187 N HA -0.159 4.576 4.740 -0.009 0.000 0.188 187 N C 1.861 177.550 175.510 0.299 0.000 1.024 187 N CA 1.680 54.894 53.050 0.274 0.000 0.852 187 N CB -0.296 38.331 38.487 0.233 0.000 1.003 187 N HN 0.314 nan 8.380 nan 0.000 0.424 188 M N -0.234 119.583 119.600 0.361 0.000 2.149 188 M HA -0.114 4.361 4.480 -0.009 0.000 0.261 188 M C 1.319 177.697 176.300 0.130 0.000 1.064 188 M CA 1.063 56.525 55.300 0.271 0.000 1.102 188 M CB -0.116 32.583 32.600 0.164 0.000 1.369 188 M HN 0.042 nan 8.290 nan 0.000 0.408 189 L N 0.102 121.370 121.223 0.075 0.000 2.270 189 L HA 0.003 4.338 4.340 -0.009 0.000 0.210 189 L C 2.127 178.959 176.870 -0.064 0.000 1.104 189 L CA 1.394 56.220 54.840 -0.024 0.000 0.804 189 L CB -0.575 41.433 42.059 -0.084 0.000 0.937 189 L HN 0.360 nan 8.230 nan 0.000 0.450 190 I N -4.660 115.880 120.570 -0.051 0.000 3.462 190 I HA 0.114 4.279 4.170 -0.009 0.000 0.290 190 I C 0.364 176.424 176.117 -0.095 0.000 1.236 190 I CA 0.168 61.376 61.300 -0.154 0.000 1.418 190 I CB 0.325 38.203 38.000 -0.203 0.000 1.102 190 I HN -0.146 nan 8.210 nan 0.000 0.441 191 L N 1.466 122.684 121.223 -0.008 0.000 2.342 191 L HA 0.475 4.810 4.340 -0.009 0.000 0.271 191 L C -0.362 176.536 176.870 0.047 0.000 1.008 191 L CA -0.544 54.303 54.840 0.011 0.000 0.818 191 L CB 2.212 44.296 42.059 0.041 0.000 1.296 191 L HN 0.000 nan 8.230 nan 0.000 0.427 192 E N 2.079 122.299 120.200 0.033 0.000 2.289 192 E HA 0.229 4.574 4.350 -0.009 0.000 0.278 192 E C -0.813 175.825 176.600 0.064 0.000 1.032 192 E CA -0.056 56.370 56.400 0.043 0.000 0.854 192 E CB 0.642 30.356 29.700 0.024 0.000 1.046 192 E HN 0.325 nan 8.360 nan 0.000 0.409 193 N N 3.445 122.190 118.700 0.075 0.000 2.664 193 N HA 0.088 4.823 4.740 -0.009 0.000 0.268 193 N C -1.256 174.277 175.510 0.038 0.000 1.222 193 N CA -0.275 52.826 53.050 0.085 0.000 0.805 193 N CB 0.907 39.505 38.487 0.185 0.000 1.399 193 N HN 0.375 nan 8.380 nan 0.000 0.547 194 D N 0.798 121.212 120.400 0.023 0.000 2.340 194 D HA 0.132 4.767 4.640 -0.009 0.000 0.220 194 D C -0.334 175.959 176.300 -0.012 0.000 1.039 194 D CA 0.454 54.454 54.000 0.001 0.000 0.866 194 D CB 0.336 41.139 40.800 0.005 0.000 0.913 194 D HN 0.404 nan 8.370 nan 0.000 0.523 195 N N 1.086 119.785 118.700 -0.001 0.000 2.642 195 N HA 0.080 4.815 4.740 -0.009 0.000 0.308 195 N C -0.363 175.145 175.510 -0.002 0.000 1.914 195 N CA -0.163 52.885 53.050 -0.002 0.000 0.893 195 N CB 1.235 39.733 38.487 0.019 0.000 1.322 195 N HN 0.034 nan 8.380 nan 0.000 0.490 196 K N 0.485 120.829 120.400 -0.093 0.000 2.202 196 K HA 0.150 4.465 4.320 -0.009 0.000 0.264 196 K C 0.719 177.232 176.600 -0.145 0.000 1.010 196 K CA -0.004 56.161 56.287 -0.205 0.000 0.940 196 K CB 1.290 33.353 32.500 -0.728 0.000 0.983 196 K HN 0.206 nan 8.250 nan 0.000 0.475 197 E N 1.467 121.661 120.200 -0.010 0.000 2.403 197 E HA 0.051 4.396 4.350 -0.009 0.000 0.187 197 E C -0.677 176.015 176.600 0.154 0.000 1.073 197 E CA -0.000 56.450 56.400 0.083 0.000 0.888 197 E CB -0.197 29.599 29.700 0.161 0.000 1.035 197 E HN 0.362 nan 8.360 nan 0.000 0.471 198 F N -1.915 118.031 119.950 -0.007 0.000 2.686 198 F HA 0.542 5.064 4.527 -0.009 0.000 0.311 198 F C -0.421 175.372 175.800 -0.011 0.000 1.128 198 F CA -1.225 56.777 58.000 0.003 0.000 0.946 198 F CB 0.984 40.015 39.000 0.051 0.000 1.336 198 F HN -0.219 nan 8.300 nan 0.000 0.457 199 T N -2.262 112.359 114.554 0.112 0.000 2.883 199 T HA 0.425 4.770 4.350 -0.009 0.000 0.284 199 T C 0.313 175.123 174.700 0.183 0.000 1.041 199 T CA -0.383 61.728 62.100 0.018 0.000 1.007 199 T CB 1.718 70.612 68.868 0.044 0.000 1.220 199 T HN 0.673 nan 8.240 nan 0.000 0.552 200 E N 0.343 120.599 120.200 0.095 0.000 2.153 200 E HA -0.073 4.271 4.350 -0.009 0.000 0.194 200 E C 1.434 178.061 176.600 0.046 0.000 0.988 200 E CA 1.165 57.584 56.400 0.031 0.000 0.811 200 E CB -0.336 29.324 29.700 -0.067 0.000 0.746 200 E HN 0.595 nan 8.360 nan 0.000 0.466 201 D N 0.579 121.037 120.400 0.097 0.000 2.265 201 D HA -0.128 4.507 4.640 -0.009 0.000 0.208 201 D C 0.732 177.099 176.300 0.112 0.000 0.977 201 D CA 0.858 54.914 54.000 0.093 0.000 0.871 201 D CB -0.117 40.740 40.800 0.095 0.000 0.925 201 D HN 0.210 nan 8.370 nan 0.000 0.485 202 D N -0.283 120.223 120.400 0.175 0.000 2.340 202 D HA 0.036 4.671 4.640 -0.009 0.000 0.220 202 D C 0.470 176.945 176.300 0.291 0.000 1.039 202 D CA 0.063 54.199 54.000 0.227 0.000 0.866 202 D CB 0.640 41.616 40.800 0.294 0.000 0.913 202 D HN 0.238 nan 8.370 nan 0.000 0.523 203 L N 1.808 123.146 121.223 0.191 0.000 2.292 203 L HA 0.237 4.572 4.340 -0.009 0.000 0.284 203 L C 0.301 177.235 176.870 0.106 0.000 1.065 203 L CA -0.733 54.203 54.840 0.160 0.000 0.806 203 L CB 0.759 42.809 42.059 -0.015 0.000 1.175 203 L HN -0.103 nan 8.230 nan 0.000 0.431 204 N N -0.551 118.211 118.700 0.105 0.000 2.328 204 N HA 0.339 5.074 4.740 -0.009 0.000 0.299 204 N C 0.292 175.761 175.510 -0.069 0.000 1.179 204 N CA -0.554 52.466 53.050 -0.051 0.000 0.793 204 N CB 1.612 40.004 38.487 -0.158 0.000 1.366 204 N HN 0.439 nan 8.380 nan 0.000 0.493 205 S N -0.816 114.839 115.700 -0.075 0.000 2.501 205 S HA 0.100 4.565 4.470 -0.009 0.000 0.220 205 S C 1.576 176.133 174.600 -0.071 0.000 0.997 205 S CA 0.204 58.367 58.200 -0.060 0.000 0.919 205 S CB -0.506 62.666 63.200 -0.047 0.000 0.778 205 S HN 0.719 nan 8.310 nan 0.000 0.523 206 A N 2.074 124.831 122.820 -0.106 0.000 2.067 206 A HA 0.170 4.485 4.320 -0.009 0.000 0.217 206 A C 0.916 178.418 177.584 -0.136 0.000 1.156 206 A CA 0.401 52.371 52.037 -0.111 0.000 0.683 206 A CB -0.600 18.327 19.000 -0.121 0.000 0.808 206 A HN 0.578 nan 8.150 nan 0.000 0.455 207 N N -0.978 117.604 118.700 -0.198 0.000 2.756 207 N HA -0.127 4.608 4.740 -0.009 0.000 0.248 207 N C -0.877 174.493 175.510 -0.233 0.000 1.062 207 N CA 0.913 53.865 53.050 -0.162 0.000 0.696 207 N CB -1.221 37.266 38.487 0.001 0.000 0.946 207 N HN 0.220 nan 8.380 nan 0.000 0.548 208 V N 1.852 121.477 119.914 -0.482 0.000 2.378 208 V HA 0.502 4.617 4.120 -0.009 0.000 0.288 208 V C -0.237 175.489 176.094 -0.614 0.000 1.016 208 V CA -0.434 61.648 62.300 -0.363 0.000 0.840 208 V CB 1.088 32.776 31.823 -0.226 0.000 0.994 208 V HN 0.156 nan 8.190 nan 0.000 0.431 209 Y N 1.599 121.853 120.300 -0.077 0.000 2.605 209 Y HA 0.591 5.136 4.550 -0.009 0.000 0.343 209 Y C 0.739 176.579 175.900 -0.100 0.000 1.036 209 Y CA -0.838 57.205 58.100 -0.096 0.000 1.065 209 Y CB 2.244 40.629 38.460 -0.126 0.000 1.288 209 Y HN 0.636 nan 8.280 nan 0.000 0.481 210 S N 0.508 116.248 115.700 0.066 0.000 2.632 210 S HA 0.295 4.759 4.470 -0.009 0.000 0.267 210 S C -2.235 172.356 174.600 -0.016 0.000 1.276 210 S CA -1.117 57.085 58.200 0.003 0.000 0.998 210 S CB 1.486 64.677 63.200 -0.015 0.000 0.953 210 S HN 0.404 nan 8.310 nan 0.000 0.547 211 P HA -0.088 nan 4.420 nan 0.000 0.216 211 P C 1.163 178.443 177.300 -0.033 0.000 1.153 211 P CA 1.266 64.354 63.100 -0.020 0.000 0.858 211 P CB 0.019 31.704 31.700 -0.025 0.000 0.789 212 K N -0.373 119.999 120.400 -0.046 0.000 2.097 212 K HA -0.132 4.183 4.320 -0.009 0.000 0.206 212 K C 2.258 178.769 176.600 -0.148 0.000 1.049 212 K CA 1.448 57.696 56.287 -0.065 0.000 0.933 212 K CB -0.698 31.771 32.500 -0.051 0.000 0.717 212 K HN 0.204 nan 8.250 nan 0.000 0.442 213 Q N -0.128 119.544 119.800 -0.213 0.000 2.050 213 Q HA -0.111 4.224 4.340 -0.009 0.000 0.202 213 Q C 2.018 177.554 176.000 -0.773 0.000 0.980 213 Q CA 1.389 56.900 55.803 -0.487 0.000 0.840 213 Q CB -0.175 28.351 28.738 -0.353 0.000 0.898 213 Q HN 0.261 nan 8.270 nan 0.000 0.424 214 L N 0.543 121.511 121.223 -0.425 0.000 2.083 214 L HA -0.209 4.126 4.340 -0.009 0.000 0.209 214 L C 2.482 179.340 176.870 -0.021 0.000 1.083 214 L CA 1.212 55.901 54.840 -0.251 0.000 0.752 214 L CB -0.456 41.547 42.059 -0.094 0.000 0.899 214 L HN 0.351 nan 8.230 nan 0.000 0.433 215 E N -0.046 120.165 120.200 0.019 0.000 2.077 215 E HA -0.202 4.143 4.350 -0.009 0.000 0.193 215 E C 1.979 178.683 176.600 0.173 0.000 0.989 215 E CA 1.762 58.292 56.400 0.216 0.000 0.800 215 E CB 0.102 29.896 29.700 0.157 0.000 0.746 215 E HN 0.353 nan 8.360 nan 0.000 0.452 216 T N 0.343 114.873 114.554 -0.039 0.000 2.720 216 T HA -0.145 4.199 4.350 -0.009 0.000 0.268 216 T C 1.438 176.187 174.700 0.082 0.000 1.037 216 T CA 1.470 63.555 62.100 -0.026 0.000 1.144 216 T CB -0.404 68.352 68.868 -0.187 0.000 0.864 216 T HN 0.244 nan 8.240 nan 0.000 0.444 217 F N 0.699 120.622 119.950 -0.044 0.000 2.113 217 F HA 0.001 4.523 4.527 -0.009 0.000 0.297 217 F C 2.306 178.192 175.800 0.142 0.000 1.103 217 F CA 0.471 58.464 58.000 -0.011 0.000 1.248 217 F CB -0.436 38.513 39.000 -0.085 0.000 0.999 217 F HN 0.091 nan 8.300 nan 0.000 0.475 218 I N 0.432 121.149 120.570 0.244 0.000 2.127 218 I HA -0.377 3.788 4.170 -0.009 0.000 0.241 218 I C 2.182 178.164 176.117 -0.225 0.000 1.075 218 I CA 1.756 62.990 61.300 -0.109 0.000 1.334 218 I CB -0.634 37.118 38.000 -0.414 0.000 1.040 218 I HN 0.160 nan 8.210 nan 0.000 0.405 219 N N 0.821 119.474 118.700 -0.078 0.000 2.094 219 N HA -0.284 4.451 4.740 -0.009 0.000 0.191 219 N C 1.798 177.371 175.510 0.105 0.000 1.023 219 N CA 1.541 54.618 53.050 0.046 0.000 0.857 219 N CB -0.311 38.324 38.487 0.246 0.000 1.013 219 N HN 0.320 nan 8.380 nan 0.000 0.426 220 F N 0.539 120.559 119.950 0.117 0.000 2.134 220 F HA -0.152 4.370 4.527 -0.008 0.000 0.299 220 F C 2.174 178.032 175.800 0.097 0.000 1.097 220 F CA 1.126 59.238 58.000 0.187 0.000 1.264 220 F CB -0.811 38.434 39.000 0.408 0.000 1.001 220 F HN 0.123 nan 8.300 nan 0.000 0.479 221 C N 0.626 119.819 119.300 -0.178 0.000 2.440 221 C HA -0.089 4.365 4.460 -0.009 0.000 0.278 221 C C 2.834 177.648 174.990 -0.294 0.000 1.295 221 C CA 0.867 59.699 59.018 -0.309 0.000 1.738 221 C CB -1.297 26.352 27.740 -0.151 0.000 1.987 221 C HN 0.534 nan 8.230 nan 0.000 0.492 222 I N 1.158 121.585 120.570 -0.239 0.000 2.127 222 I HA -0.243 3.922 4.170 -0.009 0.000 0.241 222 I C 2.554 178.552 176.117 -0.198 0.000 1.075 222 I CA 1.817 62.990 61.300 -0.211 0.000 1.334 222 I CB -0.559 37.303 38.000 -0.229 0.000 1.040 222 I HN 0.270 nan 8.210 nan 0.000 0.405 223 S N 0.707 116.303 115.700 -0.173 0.000 2.356 223 S HA -0.189 4.276 4.470 -0.009 0.000 0.223 223 S C 2.223 176.717 174.600 -0.176 0.000 1.032 223 S CA 1.360 59.476 58.200 -0.140 0.000 1.005 223 S CB -0.485 62.676 63.200 -0.064 0.000 0.867 223 S HN 0.555 nan 8.310 nan 0.000 0.449 224 A N 2.046 124.681 122.820 -0.309 0.000 1.858 224 A HA -0.127 4.188 4.320 -0.009 0.000 0.216 224 A C 2.089 179.620 177.584 -0.088 0.000 1.190 224 A CA 1.490 53.377 52.037 -0.250 0.000 0.617 224 A CB -0.451 18.253 19.000 -0.494 0.000 0.827 224 A HN 0.461 nan 8.150 nan 0.000 0.443 225 K N -1.143 119.113 120.400 -0.240 0.000 2.062 225 K HA -0.013 4.302 4.320 -0.009 0.000 0.205 225 K C 1.857 178.321 176.600 -0.227 0.000 1.051 225 K CA 1.314 57.348 56.287 -0.422 0.000 0.941 225 K CB -0.237 31.850 32.500 -0.689 0.000 0.719 225 K HN 0.312 nan 8.250 nan 0.000 0.440 226 M N 1.155 120.619 119.600 -0.226 0.000 2.476 226 M HA -0.053 4.422 4.480 -0.009 0.000 0.262 226 M C 2.147 178.351 176.300 -0.159 0.000 1.079 226 M CA 1.218 56.369 55.300 -0.249 0.000 1.104 226 M CB -1.022 31.400 32.600 -0.296 0.000 1.409 226 M HN 0.106 nan 8.290 nan 0.000 0.467 227 S N -0.811 114.838 115.700 -0.086 0.000 2.469 227 S HA -0.033 4.432 4.470 -0.009 0.000 0.238 227 S C 1.749 176.344 174.600 -0.008 0.000 0.998 227 S CA 0.989 59.163 58.200 -0.043 0.000 0.957 227 S CB -0.411 62.779 63.200 -0.017 0.000 0.764 227 S HN 0.293 nan 8.310 nan 0.000 0.514 228 V N 0.530 120.471 119.914 0.044 0.000 3.013 228 V HA 0.288 4.403 4.120 -0.009 0.000 0.238 228 V C 2.132 178.267 176.094 0.068 0.000 1.161 228 V CA 0.383 62.743 62.300 0.101 0.000 1.170 228 V CB -0.282 31.696 31.823 0.259 0.000 0.917 228 V HN 0.387 nan 8.190 nan 0.000 0.478 229 L N -0.075 121.164 121.223 0.027 0.000 2.395 229 L HA -0.026 4.309 4.340 -0.009 0.000 0.218 229 L C 2.471 179.248 176.870 -0.156 0.000 1.130 229 L CA 0.771 55.602 54.840 -0.016 0.000 0.826 229 L CB -0.481 41.572 42.059 -0.010 0.000 0.941 229 L HN 0.290 nan 8.230 nan 0.000 0.451 230 S N 0.123 115.676 115.700 -0.245 0.000 2.383 230 S HA -0.191 4.274 4.470 -0.009 0.000 0.229 230 S C 1.795 176.310 174.600 -0.142 0.000 1.030 230 S CA 1.512 59.549 58.200 -0.272 0.000 1.002 230 S CB -0.027 63.039 63.200 -0.222 0.000 0.829 230 S HN 0.531 nan 8.310 nan 0.000 0.467 231 E N 0.191 120.340 120.200 -0.086 0.000 2.099 231 E HA 0.017 4.361 4.350 -0.009 0.000 0.191 231 E C 0.343 176.920 176.600 -0.039 0.000 0.962 231 E CA 0.321 56.691 56.400 -0.052 0.000 0.826 231 E CB 0.020 29.701 29.700 -0.032 0.000 0.788 231 E HN 0.178 nan 8.360 nan 0.000 0.461 232 D N 0.657 121.051 120.400 -0.010 0.000 2.558 232 D HA 0.076 4.711 4.640 -0.009 0.000 0.221 232 D C 0.420 176.721 176.300 0.000 0.000 1.143 232 D CA -0.047 53.961 54.000 0.013 0.000 1.010 232 D CB 0.093 40.928 40.800 0.059 0.000 1.068 232 D HN -0.027 nan 8.370 nan 0.000 0.511 233 I N 1.472 121.958 120.570 -0.141 0.000 2.546 233 I HA -0.179 3.986 4.170 -0.009 0.000 0.255 233 I C 1.180 177.110 176.117 -0.311 0.000 1.163 233 I CA 0.988 62.175 61.300 -0.189 0.000 1.457 233 I CB -0.182 37.567 38.000 -0.418 0.000 1.092 233 I HN 0.438 nan 8.210 nan 0.000 0.434 234 Y N 0.445 120.680 120.300 -0.107 0.000 2.466 234 Y HA 0.117 4.662 4.550 -0.007 0.000 0.272 234 Y C 0.457 176.365 175.900 0.013 0.000 1.169 234 Y CA -0.338 57.569 58.100 -0.322 0.000 1.285 234 Y CB -0.219 37.959 38.460 -0.470 0.000 1.078 234 Y HN 0.128 nan 8.280 nan 0.000 0.523 235 E N 0.305 120.611 120.200 0.176 0.000 2.320 235 E HA -0.271 4.074 4.350 -0.009 0.000 0.234 235 E C 0.294 176.996 176.600 0.171 0.000 1.183 235 E CA 0.464 56.986 56.400 0.202 0.000 0.713 235 E CB -1.358 28.488 29.700 0.243 0.000 1.226 235 E HN 0.602 nan 8.360 nan 0.000 0.382 236 K N -0.385 120.100 120.400 0.143 0.000 2.373 236 K HA 0.160 4.475 4.320 -0.009 0.000 0.200 236 K C 1.168 177.817 176.600 0.081 0.000 1.054 236 K CA 0.201 56.555 56.287 0.112 0.000 1.065 236 K CB 0.604 33.167 32.500 0.106 0.000 0.886 236 K HN 0.069 nan 8.250 nan 0.000 0.546 237 K N 0.550 120.995 120.400 0.075 0.000 4.650 237 K HA 0.231 4.546 4.320 -0.009 0.000 0.256 237 K C 1.207 177.827 176.600 0.033 0.000 1.139 237 K CA -0.449 55.869 56.287 0.051 0.000 1.927 237 K CB 0.124 32.653 32.500 0.047 0.000 2.928 237 K HN -0.256 nan 8.250 nan 0.000 0.661 238 K N 1.073 121.487 120.400 0.023 0.000 2.209 238 K HA -0.056 4.259 4.320 -0.009 0.000 0.204 238 K C 1.847 178.427 176.600 -0.032 0.000 1.048 238 K CA 1.290 57.570 56.287 -0.012 0.000 0.940 238 K CB -0.316 32.177 32.500 -0.012 0.000 0.729 238 K HN 0.527 nan 8.250 nan 0.000 0.451 239 G N 0.750 109.587 108.800 0.062 0.000 2.559 239 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.216 239 G HA3 -0.191 3.764 3.960 -0.009 0.000 0.216 239 G C 1.246 176.220 174.900 0.123 0.000 1.126 239 G CA 0.206 45.416 45.100 0.183 0.000 0.778 239 G HN 0.160 nan 8.290 nan 0.000 0.543 240 L N 0.211 121.457 121.223 0.037 0.000 2.261 240 L HA -0.049 4.286 4.340 -0.009 0.000 0.216 240 L C 2.603 179.435 176.870 -0.063 0.000 1.114 240 L CA 0.435 55.285 54.840 0.016 0.000 0.777 240 L CB -0.263 41.809 42.059 0.022 0.000 0.910 240 L HN 0.254 nan 8.230 nan 0.000 0.440 241 I N -0.228 120.208 120.570 -0.224 0.000 2.315 241 I HA -0.349 3.816 4.170 -0.009 0.000 0.251 241 I C 1.874 177.772 176.117 -0.365 0.000 1.125 241 I CA 1.654 62.734 61.300 -0.366 0.000 1.392 241 I CB -0.058 37.614 38.000 -0.547 0.000 1.065 241 I HN 0.171 nan 8.210 nan 0.000 0.424 242 F N 0.297 120.252 119.950 0.008 0.000 2.771 242 F HA -0.090 4.431 4.527 -0.009 0.000 0.299 242 F C 1.955 177.651 175.800 -0.175 0.000 1.177 242 F CA 0.279 58.261 58.000 -0.030 0.000 1.450 242 F CB -0.154 38.827 39.000 -0.031 0.000 1.114 242 F HN 0.047 nan 8.300 nan 0.000 0.587 243 E N -0.744 119.425 120.200 -0.050 0.000 2.463 243 E HA -0.031 4.314 4.350 -0.009 0.000 0.193 243 E C -0.090 176.584 176.600 0.123 0.000 1.041 243 E CA -0.314 55.981 56.400 -0.175 0.000 0.879 243 E CB -0.079 29.594 29.700 -0.045 0.000 0.997 243 E HN 0.265 nan 8.360 nan 0.000 0.478 244 Y N 0.252 120.586 120.300 0.056 0.000 2.717 244 Y HA 0.204 4.749 4.550 -0.009 0.000 0.330 244 Y C 1.524 177.577 175.900 0.256 0.000 1.217 244 Y CA 1.371 59.547 58.100 0.126 0.000 1.506 244 Y CB 0.351 38.862 38.460 0.086 0.000 1.268 244 Y HN 0.208 nan 8.280 nan 0.000 0.561 245 G N 3.757 112.364 108.800 -0.321 0.000 2.212 245 G HA2 -0.397 3.558 3.960 -0.009 0.000 0.266 245 G HA3 -0.397 3.558 3.960 -0.009 0.000 0.266 245 G C 0.897 175.756 174.900 -0.069 0.000 0.978 245 G CA 0.893 45.837 45.100 -0.260 0.000 0.632 245 G HN 0.783 nan 8.290 nan 0.000 0.537 246 H N 0.112 119.154 119.070 -0.046 0.000 2.512 246 H HA 0.191 4.741 4.556 -0.009 0.000 0.279 246 H C 2.754 178.113 175.328 0.052 0.000 0.999 246 H CA 1.797 57.856 56.048 0.018 0.000 1.283 246 H CB -0.012 29.796 29.762 0.077 0.000 1.421 246 H HN 0.423 nan 8.280 nan 0.000 0.554 247 T N 1.131 115.776 114.554 0.152 0.000 2.643 247 T HA -0.107 4.238 4.350 -0.009 0.000 0.264 247 T C 1.846 176.609 174.700 0.105 0.000 1.045 247 T CA 1.396 63.567 62.100 0.118 0.000 1.155 247 T CB -0.053 68.869 68.868 0.090 0.000 0.863 247 T HN 0.172 nan 8.240 nan 0.000 0.420 248 I N 1.561 122.181 120.570 0.083 0.000 2.406 248 I HA 0.065 4.230 4.170 -0.009 0.000 0.249 248 I C 2.894 179.039 176.117 0.048 0.000 1.122 248 I CA 0.836 62.195 61.300 0.099 0.000 1.431 248 I CB -2.205 35.903 38.000 0.181 0.000 1.087 248 I HN 0.296 nan 8.210 nan 0.000 0.424 249 G N 1.058 109.842 108.800 -0.026 0.000 2.599 249 G HA2 -0.395 3.560 3.960 -0.009 0.000 0.219 249 G HA3 -0.395 3.560 3.960 -0.009 0.000 0.219 249 G C 1.688 176.546 174.900 -0.070 0.000 1.193 249 G CA 1.751 46.774 45.100 -0.129 0.000 0.778 249 G HN 0.471 nan 8.290 nan 0.000 0.589 250 H N 1.262 120.294 119.070 -0.062 0.000 2.390 250 H HA 0.063 4.614 4.556 -0.009 0.000 0.298 250 H C 2.610 177.911 175.328 -0.044 0.000 1.106 250 H CA 2.141 58.180 56.048 -0.015 0.000 1.297 250 H CB -0.335 29.456 29.762 0.049 0.000 1.375 250 H HN 0.327 nan 8.280 nan 0.000 0.509 251 A N 0.158 122.922 122.820 -0.092 0.000 1.930 251 A HA 0.011 4.325 4.320 -0.009 0.000 0.215 251 A C 2.539 180.037 177.584 -0.143 0.000 1.176 251 A CA 1.175 53.138 52.037 -0.124 0.000 0.632 251 A CB -0.557 18.469 19.000 0.043 0.000 0.819 251 A HN 0.484 nan 8.150 nan 0.000 0.445 252 I N -0.467 120.055 120.570 -0.079 0.000 2.286 252 I HA -0.248 3.916 4.170 -0.009 0.000 0.248 252 I C 2.503 178.528 176.117 -0.154 0.000 1.115 252 I CA 1.725 62.980 61.300 -0.075 0.000 1.392 252 I CB -0.269 37.702 38.000 -0.047 0.000 1.065 252 I HN 0.506 nan 8.210 nan 0.000 0.418 253 E N 1.415 121.501 120.200 -0.189 0.000 2.051 253 E HA -0.212 4.132 4.350 -0.009 0.000 0.192 253 E C 2.380 178.814 176.600 -0.275 0.000 0.991 253 E CA 1.174 57.463 56.400 -0.185 0.000 0.799 253 E CB -0.016 29.613 29.700 -0.119 0.000 0.748 253 E HN 0.418 nan 8.360 nan 0.000 0.449 254 L N 0.528 121.473 121.223 -0.463 0.000 1.989 254 L HA -0.232 4.103 4.340 -0.009 0.000 0.211 254 L C 2.736 179.142 176.870 -0.772 0.000 1.071 254 L CA 1.351 55.769 54.840 -0.703 0.000 0.749 254 L CB -0.611 40.830 42.059 -1.030 0.000 0.890 254 L HN 0.234 nan 8.230 nan 0.000 0.431 255 A N -0.567 121.859 122.820 -0.656 0.000 1.948 255 A HA -0.202 4.113 4.320 -0.009 0.000 0.220 255 A C 2.109 179.623 177.584 -0.117 0.000 1.177 255 A CA 1.650 53.532 52.037 -0.258 0.000 0.636 255 A CB -0.352 18.660 19.000 0.021 0.000 0.815 255 A HN 0.401 nan 8.150 nan 0.000 0.449 256 E N -0.942 119.178 120.200 -0.134 0.000 2.435 256 E HA -0.032 4.313 4.350 -0.009 0.000 0.195 256 E C 0.161 176.716 176.600 -0.074 0.000 1.029 256 E CA 0.465 56.819 56.400 -0.076 0.000 0.865 256 E CB -0.164 29.495 29.700 -0.068 0.000 0.833 256 E HN 0.723 nan 8.360 nan 0.000 0.510 257 Q N -1.553 118.179 119.800 -0.114 0.000 2.494 257 Q HA -0.264 4.071 4.340 -0.009 0.000 0.266 257 Q C 0.687 176.654 176.000 -0.054 0.000 1.053 257 Q CA 0.357 56.112 55.803 -0.081 0.000 1.029 257 Q CB -1.678 27.036 28.738 -0.040 0.000 1.423 257 Q HN 0.482 nan 8.270 nan 0.000 0.516 258 G N -2.787 105.979 108.800 -0.057 0.000 2.218 258 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.216 258 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.216 258 G C 0.525 175.410 174.900 -0.026 0.000 0.994 258 G CA 0.194 45.274 45.100 -0.034 0.000 0.637 258 G HN 0.721 nan 8.290 nan 0.000 0.505 259 G N 0.443 109.224 108.800 -0.031 0.000 2.484 259 G HA2 0.378 4.332 3.960 -0.009 0.000 0.218 259 G HA3 0.378 4.332 3.960 -0.009 0.000 0.218 259 G C 0.906 175.790 174.900 -0.025 0.000 1.130 259 G CA 1.281 46.367 45.100 -0.024 0.000 0.784 259 G HN 1.480 nan 8.290 nan 0.000 0.543 260 I N -2.233 118.316 120.570 -0.034 0.000 2.892 260 I HA 0.645 4.810 4.170 -0.009 0.000 0.306 260 I C 0.200 176.300 176.117 -0.027 0.000 1.078 260 I CA -1.113 60.166 61.300 -0.035 0.000 1.032 260 I CB 1.995 39.964 38.000 -0.052 0.000 1.229 260 I HN -0.046 nan 8.210 nan 0.000 0.435 261 T N -1.286 113.258 114.554 -0.018 0.000 2.816 261 T HA 0.167 4.512 4.350 -0.009 0.000 0.282 261 T C 0.930 175.635 174.700 0.008 0.000 0.993 261 T CA 0.365 62.471 62.100 0.010 0.000 0.994 261 T CB 0.834 69.716 68.868 0.022 0.000 1.025 261 T HN 0.878 nan 8.240 nan 0.000 0.529 262 H N 1.146 120.188 119.070 -0.047 0.000 2.352 262 H HA 0.032 4.583 4.556 -0.008 0.000 0.299 262 H C 2.273 177.547 175.328 -0.089 0.000 1.097 262 H CA 2.478 58.487 56.048 -0.064 0.000 1.311 262 H CB -0.841 28.900 29.762 -0.036 0.000 1.377 262 H HN 0.792 nan 8.280 nan 0.000 0.504 263 G N -0.066 108.701 108.800 -0.056 0.000 2.421 263 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.216 263 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.216 263 G C 1.594 176.396 174.900 -0.164 0.000 1.171 263 G CA 0.868 45.898 45.100 -0.117 0.000 0.775 263 G HN 0.531 nan 8.290 nan 0.000 0.543 264 E N 0.512 120.641 120.200 -0.118 0.000 2.058 264 E HA -0.075 4.270 4.350 -0.009 0.000 0.194 264 E C 2.922 179.414 176.600 -0.180 0.000 0.997 264 E CA 0.948 57.274 56.400 -0.124 0.000 0.801 264 E CB -0.225 29.425 29.700 -0.083 0.000 0.746 264 E HN 0.406 nan 8.360 nan 0.000 0.450 265 A N 0.906 123.601 122.820 -0.209 0.000 1.883 265 A HA -0.211 4.104 4.320 -0.009 0.000 0.217 265 A C 2.145 179.549 177.584 -0.301 0.000 1.186 265 A CA 1.337 53.234 52.037 -0.233 0.000 0.624 265 A CB -0.563 18.302 19.000 -0.224 0.000 0.822 265 A HN 0.135 nan 8.150 nan 0.000 0.444 266 I N 0.153 120.471 120.570 -0.420 0.000 2.208 266 I HA -0.272 3.893 4.170 -0.009 0.000 0.245 266 I C 2.851 178.797 176.117 -0.285 0.000 1.097 266 I CA 1.282 62.316 61.300 -0.443 0.000 1.363 266 I CB -0.606 37.025 38.000 -0.615 0.000 1.051 266 I HN 0.344 nan 8.210 nan 0.000 0.413 267 A N -0.344 122.335 122.820 -0.235 0.000 1.858 267 A HA -0.162 4.153 4.320 -0.009 0.000 0.216 267 A C 2.441 179.869 177.584 -0.260 0.000 1.190 267 A CA 2.127 54.049 52.037 -0.192 0.000 0.617 267 A CB -1.146 17.761 19.000 -0.155 0.000 0.827 267 A HN 0.234 nan 8.150 nan 0.000 0.443 268 V N -0.019 119.710 119.914 -0.309 0.000 2.427 268 V HA -0.150 3.965 4.120 -0.009 0.000 0.248 268 V C 2.747 178.510 176.094 -0.553 0.000 1.051 268 V CA 1.826 63.844 62.300 -0.470 0.000 1.048 268 V CB -1.407 30.151 31.823 -0.441 0.000 0.666 268 V HN 0.626 nan 8.190 nan 0.000 0.456 269 G N -1.046 107.544 108.800 -0.350 0.000 2.443 269 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.219 269 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.219 269 G C 1.582 176.333 174.900 -0.249 0.000 1.131 269 G CA 0.655 45.620 45.100 -0.226 0.000 0.775 269 G HN 0.414 nan 8.290 nan 0.000 0.547 270 M N 0.102 119.516 119.600 -0.309 0.000 2.193 270 M HA 0.103 4.578 4.480 -0.009 0.000 0.265 270 M C 2.391 178.583 176.300 -0.180 0.000 1.071 270 M CA 0.752 55.836 55.300 -0.359 0.000 1.140 270 M CB -0.165 32.323 32.600 -0.186 0.000 1.369 270 M HN 0.094 nan 8.290 nan 0.000 0.423 271 I N -0.419 120.017 120.570 -0.222 0.000 2.179 271 I HA -0.309 3.856 4.170 -0.009 0.000 0.242 271 I C 2.220 178.297 176.117 -0.068 0.000 1.088 271 I CA 1.965 63.107 61.300 -0.264 0.000 1.357 271 I CB -1.446 36.257 38.000 -0.495 0.000 1.051 271 I HN 0.369 nan 8.210 nan 0.000 0.409 272 Y N 0.999 121.223 120.300 -0.127 0.000 2.224 272 Y HA -0.189 4.356 4.550 -0.009 0.000 0.289 272 Y C 2.730 178.587 175.900 -0.072 0.000 1.146 272 Y CA 0.523 58.580 58.100 -0.071 0.000 1.182 272 Y CB -0.220 38.212 38.460 -0.048 0.000 0.983 272 Y HN 0.159 nan 8.280 nan 0.000 0.524 273 A N 0.379 123.220 122.820 0.036 0.000 1.933 273 A HA -0.157 4.158 4.320 -0.009 0.000 0.218 273 A C 2.386 179.997 177.584 0.045 0.000 1.175 273 A CA 1.554 53.597 52.037 0.010 0.000 0.628 273 A CB -0.951 17.962 19.000 -0.145 0.000 0.814 273 A HN 0.422 nan 8.150 nan 0.000 0.444 274 A N -0.054 122.731 122.820 -0.059 0.000 1.873 274 A HA -0.146 4.169 4.320 -0.009 0.000 0.215 274 A C 2.117 179.671 177.584 -0.049 0.000 1.186 274 A CA 1.751 53.678 52.037 -0.182 0.000 0.616 274 A CB -0.430 18.172 19.000 -0.664 0.000 0.823 274 A HN 0.529 nan 8.150 nan 0.000 0.442 275 K N -0.407 119.999 120.400 0.009 0.000 2.026 275 K HA -0.088 4.227 4.320 -0.009 0.000 0.208 275 K C 1.858 178.483 176.600 0.042 0.000 1.048 275 K CA 1.560 57.880 56.287 0.055 0.000 0.929 275 K CB -0.432 32.131 32.500 0.105 0.000 0.713 275 K HN 0.522 nan 8.250 nan 0.000 0.439 276 I N 1.166 121.762 120.570 0.044 0.000 2.118 276 I HA -0.330 3.835 4.170 -0.009 0.000 0.241 276 I C 2.538 178.683 176.117 0.046 0.000 1.070 276 I CA 1.420 62.744 61.300 0.040 0.000 1.327 276 I CB -0.450 37.580 38.000 0.049 0.000 1.034 276 I HN 0.185 nan 8.210 nan 0.000 0.405 277 A N 0.438 123.293 122.820 0.058 0.000 1.972 277 A HA -0.260 4.055 4.320 -0.009 0.000 0.219 277 A C 2.157 179.772 177.584 0.052 0.000 1.169 277 A CA 2.015 54.090 52.037 0.064 0.000 0.635 277 A CB -0.956 18.095 19.000 0.086 0.000 0.810 277 A HN 0.582 nan 8.150 nan 0.000 0.446 278 N N -0.374 118.352 118.700 0.043 0.000 2.058 278 N HA -0.195 4.540 4.740 -0.009 0.000 0.191 278 N C 1.671 177.203 175.510 0.038 0.000 1.037 278 N CA 1.230 54.305 53.050 0.042 0.000 0.848 278 N CB -0.191 38.322 38.487 0.043 0.000 1.021 278 N HN 0.257 nan 8.380 nan 0.000 0.422 279 R N 0.532 121.051 120.500 0.033 0.000 2.200 279 R HA -0.051 4.283 4.340 -0.009 0.000 0.234 279 R C 1.561 177.877 176.300 0.028 0.000 1.127 279 R CA 0.761 56.876 56.100 0.026 0.000 0.989 279 R CB -0.653 29.657 30.300 0.017 0.000 0.869 279 R HN 0.500 nan 8.270 nan 0.000 0.459 280 M N 1.037 120.658 119.600 0.035 0.000 2.505 280 M HA 0.106 4.580 4.480 -0.009 0.000 0.230 280 M C -0.373 175.955 176.300 0.046 0.000 1.153 280 M CA -0.013 55.311 55.300 0.040 0.000 0.997 280 M CB 0.128 32.755 32.600 0.044 0.000 1.606 280 M HN 0.086 nan 8.290 nan 0.000 0.481 281 N N 0.203 118.928 118.700 0.042 0.000 2.714 281 N HA -0.200 4.535 4.740 -0.009 0.000 0.250 281 N C 0.324 175.862 175.510 0.047 0.000 1.117 281 N CA 0.806 53.881 53.050 0.042 0.000 0.719 281 N CB -1.895 36.614 38.487 0.037 0.000 1.081 281 N HN 0.448 nan 8.380 nan 0.000 0.557 282 L N -1.022 120.233 121.223 0.053 0.000 2.316 282 L HA 0.265 4.600 4.340 -0.009 0.000 0.207 282 L C 1.252 178.156 176.870 0.057 0.000 1.070 282 L CA 0.637 55.512 54.840 0.057 0.000 0.820 282 L CB 0.128 42.227 42.059 0.066 0.000 0.992 282 L HN 0.179 nan 8.230 nan 0.000 0.466 283 M N 1.012 120.647 119.600 0.059 0.000 2.167 283 M HA 0.427 4.902 4.480 -0.009 0.000 0.333 283 M C -2.511 173.829 176.300 0.067 0.000 1.030 283 M CA -1.942 53.398 55.300 0.066 0.000 0.963 283 M CB 2.106 34.744 32.600 0.064 0.000 1.589 283 M HN -0.299 nan 8.290 nan 0.000 0.431 284 P HA 0.035 nan 4.420 nan 0.000 0.269 284 P C -0.111 177.250 177.300 0.100 0.000 1.215 284 P CA 0.126 63.276 63.100 0.084 0.000 0.780 284 P CB 0.584 32.340 31.700 0.093 0.000 0.898 285 E N 1.493 121.747 120.200 0.090 0.000 2.171 285 E HA -0.287 4.058 4.350 -0.009 0.000 0.197 285 E C 1.680 178.347 176.600 0.111 0.000 0.997 285 E CA 1.581 58.033 56.400 0.087 0.000 0.810 285 E CB -0.819 28.922 29.700 0.067 0.000 0.738 285 E HN 0.513 nan 8.360 nan 0.000 0.467 286 H N 0.063 119.160 119.070 0.046 0.000 2.387 286 H HA -0.099 4.452 4.556 -0.009 0.000 0.299 286 H C 0.863 176.244 175.328 0.089 0.000 1.090 286 H CA 1.893 57.968 56.048 0.044 0.000 1.332 286 H CB 0.098 29.868 29.762 0.013 0.000 1.386 286 H HN 0.237 nan 8.280 nan 0.000 0.516 287 D N -0.064 120.425 120.400 0.148 0.000 2.219 287 D HA -0.095 4.540 4.640 -0.009 0.000 0.205 287 D C 2.473 178.899 176.300 0.210 0.000 0.970 287 D CA 0.958 55.064 54.000 0.176 0.000 0.851 287 D CB 0.183 41.115 40.800 0.220 0.000 0.943 287 D HN 0.171 nan 8.370 nan 0.000 0.488 288 V N 0.474 120.457 119.914 0.115 0.000 2.261 288 V HA -0.243 3.872 4.120 -0.009 0.000 0.246 288 V C 2.325 178.579 176.094 0.268 0.000 1.047 288 V CA 1.769 64.131 62.300 0.104 0.000 1.015 288 V CB -0.683 31.200 31.823 0.099 0.000 0.642 288 V HN 0.178 nan 8.190 nan 0.000 0.446 289 S N 0.618 116.421 115.700 0.172 0.000 2.383 289 S HA -0.208 4.257 4.470 -0.009 0.000 0.229 289 S C 2.229 176.960 174.600 0.218 0.000 1.030 289 S CA 1.415 59.719 58.200 0.174 0.000 1.002 289 S CB -0.621 62.565 63.200 -0.025 0.000 0.829 289 S HN 0.659 nan 8.310 nan 0.000 0.467 290 A N 1.754 124.623 122.820 0.081 0.000 1.940 290 A HA -0.208 4.107 4.320 -0.009 0.000 0.219 290 A C 1.851 179.650 177.584 0.359 0.000 1.176 290 A CA 1.495 53.646 52.037 0.190 0.000 0.631 290 A CB -0.910 18.134 19.000 0.073 0.000 0.814 290 A HN 0.629 nan 8.150 nan 0.000 0.446 291 H N -2.486 116.698 119.070 0.191 0.000 2.293 291 H HA -0.179 4.372 4.556 -0.009 0.000 0.300 291 H C 2.075 177.455 175.328 0.088 0.000 1.082 291 H CA 2.157 58.275 56.048 0.116 0.000 1.308 291 H CB -0.268 29.515 29.762 0.035 0.000 1.375 291 H HN 0.671 nan 8.280 nan 0.000 0.495 292 Y N -0.491 119.950 120.300 0.235 0.000 2.165 292 Y HA -0.285 4.260 4.550 -0.008 0.000 0.286 292 Y C 2.649 178.647 175.900 0.165 0.000 1.155 292 Y CA 1.392 59.583 58.100 0.152 0.000 1.164 292 Y CB -0.476 38.062 38.460 0.130 0.000 0.978 292 Y HN 0.322 nan 8.280 nan 0.000 0.513 293 W N -0.079 121.332 121.300 0.185 0.000 2.381 293 W HA -0.187 4.468 4.660 -0.009 0.000 0.301 293 W C 1.843 178.402 176.519 0.067 0.000 1.205 293 W CA 1.216 58.621 57.345 0.101 0.000 1.285 293 W CB -0.563 28.932 29.460 0.059 0.000 1.133 293 W HN 0.034 nan 8.180 nan 0.000 0.521 294 L N 0.432 121.623 121.223 -0.053 0.000 2.131 294 L HA 0.011 4.346 4.340 -0.009 0.000 0.206 294 L C 2.333 179.073 176.870 -0.216 0.000 1.087 294 L CA 1.701 56.335 54.840 -0.343 0.000 0.767 294 L CB -1.153 40.824 42.059 -0.137 0.000 0.917 294 L HN 0.046 nan 8.230 nan 0.000 0.441 295 L N -0.594 120.575 121.223 -0.090 0.000 2.093 295 L HA -0.176 4.159 4.340 -0.009 0.000 0.208 295 L C 2.126 178.953 176.870 -0.072 0.000 1.085 295 L CA 0.805 55.598 54.840 -0.078 0.000 0.755 295 L CB -0.638 41.379 42.059 -0.069 0.000 0.904 295 L HN 0.309 nan 8.230 nan 0.000 0.435 296 N N 0.058 118.730 118.700 -0.046 0.000 2.309 296 N HA -0.139 4.596 4.740 -0.009 0.000 0.182 296 N C 1.650 177.102 175.510 -0.098 0.000 1.018 296 N CA 0.837 53.866 53.050 -0.036 0.000 0.876 296 N CB -0.097 38.409 38.487 0.033 0.000 0.972 296 N HN 0.312 nan 8.380 nan 0.000 0.434 297 K N 0.933 121.211 120.400 -0.204 0.000 2.152 297 K HA -0.099 4.216 4.320 -0.009 0.000 0.206 297 K C 1.748 178.275 176.600 -0.121 0.000 1.048 297 K CA 0.921 57.079 56.287 -0.215 0.000 0.933 297 K CB -0.133 32.153 32.500 -0.358 0.000 0.721 297 K HN 0.455 nan 8.250 nan 0.000 0.447 298 I N -3.829 116.680 120.570 -0.102 0.000 3.976 298 I HA 0.316 4.481 4.170 -0.009 0.000 0.337 298 I C 0.730 176.821 176.117 -0.043 0.000 1.359 298 I CA 0.145 61.410 61.300 -0.058 0.000 1.098 298 I CB 0.395 38.358 38.000 -0.061 0.000 1.027 298 I HN 0.091 nan 8.210 nan 0.000 0.394 299 G N 1.666 110.438 108.800 -0.047 0.000 2.160 299 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.251 299 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.251 299 G C 1.072 175.954 174.900 -0.030 0.000 1.008 299 G CA 0.477 45.558 45.100 -0.033 0.000 0.724 299 G HN 0.741 nan 8.290 nan 0.000 0.514 300 A N -0.519 122.278 122.820 -0.039 0.000 1.940 300 A HA 0.164 4.479 4.320 -0.009 0.000 0.219 300 A C 2.264 179.818 177.584 -0.049 0.000 1.176 300 A CA 1.766 53.774 52.037 -0.047 0.000 0.631 300 A CB -0.222 18.739 19.000 -0.064 0.000 0.814 300 A HN 0.970 nan 8.150 nan 0.000 0.446 301 L N -0.781 120.420 121.223 -0.037 0.000 2.591 301 L HA -0.026 4.309 4.340 -0.009 0.000 0.228 301 L C 2.337 179.198 176.870 -0.014 0.000 1.133 301 L CA 0.101 54.923 54.840 -0.029 0.000 0.880 301 L CB -0.400 41.657 42.059 -0.004 0.000 1.033 301 L HN 0.473 nan 8.230 nan 0.000 0.450 302 Q N 0.483 120.274 119.800 -0.014 0.000 1.990 302 Q HA -0.142 4.193 4.340 -0.009 0.000 0.200 302 Q C 0.829 176.823 176.000 -0.011 0.000 0.980 302 Q CA 1.415 57.212 55.803 -0.009 0.000 0.832 302 Q CB 0.030 28.761 28.738 -0.012 0.000 0.897 302 Q HN 0.477 nan 8.270 nan 0.000 0.427 303 D N 0.060 120.450 120.400 -0.015 0.000 2.319 303 D HA 0.080 4.714 4.640 -0.009 0.000 0.230 303 D C 0.114 176.404 176.300 -0.016 0.000 1.094 303 D CA 0.209 54.201 54.000 -0.014 0.000 0.856 303 D CB 0.355 41.147 40.800 -0.013 0.000 0.915 303 D HN 0.182 nan 8.370 nan 0.000 0.517 304 I N 3.404 123.962 120.570 -0.020 0.000 2.505 304 I HA 0.057 4.221 4.170 -0.009 0.000 0.287 304 I C -2.045 174.063 176.117 -0.014 0.000 1.104 304 I CA -1.045 60.240 61.300 -0.026 0.000 1.387 304 I CB 0.852 38.829 38.000 -0.038 0.000 1.404 304 I HN -0.230 nan 8.210 nan 0.000 0.528 305 P HA 0.320 nan 4.420 nan 0.000 0.235 305 P C -0.245 177.055 177.300 -0.000 0.000 1.706 305 P CA -0.491 62.607 63.100 -0.004 0.000 1.212 305 P CB 0.583 32.280 31.700 -0.005 0.000 1.520 306 L N 2.362 123.590 121.223 0.009 0.000 3.053 306 L HA 0.039 4.374 4.340 -0.009 0.000 0.244 306 L C 1.676 178.562 176.870 0.027 0.000 1.430 306 L CA -0.010 54.845 54.840 0.024 0.000 1.143 306 L CB -0.484 41.603 42.059 0.047 0.000 1.539 306 L HN 0.208 nan 8.230 nan 0.000 0.442 307 K N 0.247 120.658 120.400 0.017 0.000 2.588 307 K HA -0.124 4.191 4.320 -0.009 0.000 0.196 307 K C 0.816 177.432 176.600 0.026 0.000 1.044 307 K CA 0.419 56.717 56.287 0.018 0.000 0.934 307 K CB -0.036 32.470 32.500 0.010 0.000 0.773 307 K HN 0.523 nan 8.250 nan 0.000 0.489 308 S N 0.695 116.416 115.700 0.035 0.000 2.565 308 S HA 0.254 4.719 4.470 -0.009 0.000 0.290 308 S C -0.594 174.038 174.600 0.053 0.000 1.150 308 S CA -1.213 57.017 58.200 0.050 0.000 1.058 308 S CB 1.449 64.687 63.200 0.063 0.000 1.032 308 S HN 0.207 nan 8.310 nan 0.000 0.510 309 D N 1.015 121.445 120.400 0.051 0.000 2.313 309 D HA 0.265 4.900 4.640 -0.009 0.000 0.247 309 D C -2.127 174.209 176.300 0.060 0.000 1.094 309 D CA -1.943 52.082 54.000 0.043 0.000 0.925 309 D CB 0.371 41.186 40.800 0.025 0.000 1.188 309 D HN 0.182 nan 8.370 nan 0.000 0.430 310 P HA -0.140 nan 4.420 nan 0.000 0.218 310 P C 0.691 178.044 177.300 0.088 0.000 1.146 310 P CA 1.109 64.240 63.100 0.051 0.000 0.813 310 P CB 0.257 31.951 31.700 -0.010 0.000 0.778 311 D N -1.323 119.111 120.400 0.058 0.000 2.162 311 D HA -0.097 4.537 4.640 -0.009 0.000 0.203 311 D C 2.078 178.437 176.300 0.099 0.000 0.967 311 D CA 1.238 55.277 54.000 0.064 0.000 0.840 311 D CB -0.621 40.174 40.800 -0.008 0.000 0.972 311 D HN 0.160 nan 8.370 nan 0.000 0.482 312 S N 0.724 116.478 115.700 0.089 0.000 2.356 312 S HA -0.130 4.335 4.470 -0.009 0.000 0.223 312 S C 2.235 176.982 174.600 0.244 0.000 1.032 312 S CA 0.629 58.903 58.200 0.123 0.000 1.005 312 S CB -0.337 62.946 63.200 0.137 0.000 0.867 312 S HN 0.154 nan 8.310 nan 0.000 0.449 313 I N 0.172 120.883 120.570 0.235 0.000 2.127 313 I HA -0.142 4.023 4.170 -0.009 0.000 0.241 313 I C 2.257 178.526 176.117 0.254 0.000 1.075 313 I CA 1.811 63.258 61.300 0.245 0.000 1.334 313 I CB -0.481 37.634 38.000 0.192 0.000 1.040 313 I HN 0.331 nan 8.210 nan 0.000 0.405 314 F N 0.680 120.689 119.950 0.098 0.000 2.186 314 F HA -0.233 4.289 4.527 -0.007 0.000 0.299 314 F C 2.618 178.493 175.800 0.124 0.000 1.090 314 F CA 1.738 59.790 58.000 0.087 0.000 1.307 314 F CB -0.513 38.515 39.000 0.045 0.000 1.019 314 F HN 0.095 nan 8.300 nan 0.000 0.489 315 H N -1.690 117.389 119.070 0.014 0.000 2.319 315 H HA -0.234 4.317 4.556 -0.008 0.000 0.299 315 H C 2.220 177.374 175.328 -0.290 0.000 1.092 315 H CA 2.094 58.027 56.048 -0.192 0.000 1.302 315 H CB -0.386 29.191 29.762 -0.309 0.000 1.373 315 H HN 0.322 nan 8.280 nan 0.000 0.497 316 Y N -0.123 120.105 120.300 -0.120 0.000 2.256 316 Y HA -0.231 4.313 4.550 -0.010 0.000 0.288 316 Y C 2.593 178.436 175.900 -0.095 0.000 1.155 316 Y CA 0.692 58.704 58.100 -0.145 0.000 1.203 316 Y CB -0.076 38.317 38.460 -0.112 0.000 0.980 316 Y HN 0.208 nan 8.280 nan 0.000 0.530 317 L N 0.841 122.079 121.223 0.025 0.000 2.027 317 L HA -0.170 4.165 4.340 -0.009 0.000 0.206 317 L C 2.193 178.981 176.870 -0.137 0.000 1.074 317 L CA 1.722 56.522 54.840 -0.067 0.000 0.745 317 L CB -0.813 41.141 42.059 -0.174 0.000 0.898 317 L HN 0.383 nan 8.230 nan 0.000 0.433 318 I N -3.827 116.592 120.570 -0.252 0.000 2.830 318 I HA -0.187 3.978 4.170 -0.009 0.000 0.263 318 I C 1.750 177.857 176.117 -0.016 0.000 1.230 318 I CA 1.386 62.587 61.300 -0.164 0.000 1.480 318 I CB -0.720 37.159 38.000 -0.201 0.000 1.095 318 I HN 0.326 nan 8.210 nan 0.000 0.455 319 H N 0.159 119.121 119.070 -0.180 0.000 2.553 319 H HA 0.134 4.685 4.556 -0.009 0.000 0.265 319 H C 0.020 175.325 175.328 -0.038 0.000 0.964 319 H CA -0.260 55.705 56.048 -0.138 0.000 1.156 319 H CB 0.300 29.932 29.762 -0.216 0.000 1.411 319 H HN 0.362 nan 8.280 nan 0.000 0.558 320 D N 2.289 122.755 120.400 0.110 0.000 2.339 320 D HA -0.020 4.615 4.640 -0.009 0.000 0.256 320 D C -0.080 176.253 176.300 0.055 0.000 1.214 320 D CA -0.247 53.829 54.000 0.128 0.000 0.877 320 D CB 0.395 41.310 40.800 0.191 0.000 1.111 320 D HN 0.358 nan 8.370 nan 0.000 0.478 330 E N -0.211 119.998 120.200 0.016 0.000 2.442 330 E HA -0.027 4.318 4.350 -0.009 0.000 0.195 330 E C -0.170 176.451 176.600 0.035 0.000 1.030 330 E CA 0.745 57.158 56.400 0.021 0.000 0.869 330 E CB -0.056 29.656 29.700 0.020 0.000 0.857 330 E HN 0.470 nan 8.360 nan 0.000 0.505 331 D N 0.525 120.945 120.400 0.033 0.000 2.389 331 D HA 0.117 4.752 4.640 -0.009 0.000 0.206 331 D C -0.034 176.294 176.300 0.047 0.000 1.055 331 D CA 0.086 54.112 54.000 0.044 0.000 0.856 331 D CB 0.345 41.165 40.800 0.034 0.000 0.957 331 D HN 0.100 nan 8.370 nan 0.000 0.509 332 N N 0.508 119.226 118.700 0.030 0.000 2.292 332 N HA 0.473 5.207 4.740 -0.009 0.000 0.303 332 N C -0.659 174.858 175.510 0.011 0.000 1.140 332 N CA -0.407 52.653 53.050 0.017 0.000 0.788 332 N CB 2.787 41.267 38.487 -0.012 0.000 1.361 332 N HN -0.091 nan 8.380 nan 0.000 0.489 333 L N 0.186 121.414 121.223 0.008 0.000 2.401 333 L HA 0.549 4.883 4.340 -0.009 0.000 0.266 333 L C 0.724 177.586 176.870 -0.013 0.000 0.991 333 L CA -1.099 53.742 54.840 0.001 0.000 0.818 333 L CB 2.176 44.242 42.059 0.012 0.000 1.321 333 L HN 0.512 nan 8.230 nan 0.000 0.413 334 G N 2.661 111.451 108.800 -0.016 0.000 2.390 334 G HA2 0.614 4.569 3.960 -0.009 0.000 0.270 334 G HA3 0.614 4.569 3.960 -0.009 0.000 0.270 334 G C -0.601 174.302 174.900 0.006 0.000 1.211 334 G CA -0.342 44.742 45.100 -0.027 0.000 0.842 334 G HN 0.440 nan 8.290 nan 0.000 0.519 335 M N 1.849 121.454 119.600 0.009 0.000 2.530 335 M HA 0.341 4.816 4.480 -0.009 0.000 0.307 335 M C -0.648 175.698 176.300 0.077 0.000 1.161 335 M CA -0.948 54.384 55.300 0.053 0.000 0.903 335 M CB 2.512 35.150 32.600 0.063 0.000 1.711 335 M HN 0.180 nan 8.290 nan 0.000 0.451 336 I N 4.103 124.750 120.570 0.128 0.000 2.436 336 I HA 0.306 4.470 4.170 -0.009 0.000 0.289 336 I C -0.299 175.979 176.117 0.269 0.000 1.083 336 I CA 0.168 61.570 61.300 0.169 0.000 1.372 336 I CB -0.606 37.519 38.000 0.207 0.000 1.408 336 I HN 0.588 nan 8.210 nan 0.000 0.516 337 L N 6.576 127.907 121.223 0.180 0.000 2.279 337 L HA 0.660 4.995 4.340 -0.009 0.000 0.262 337 L C -0.356 176.560 176.870 0.077 0.000 1.019 337 L CA -0.913 54.053 54.840 0.209 0.000 0.823 337 L CB 2.195 44.339 42.059 0.141 0.000 1.358 337 L HN 0.320 nan 8.230 nan 0.000 0.432 338 L N -0.404 120.857 121.223 0.064 0.000 2.341 338 L HA 0.417 4.751 4.340 -0.009 0.000 0.267 338 L C 0.767 177.665 176.870 0.046 0.000 1.009 338 L CA -0.474 54.356 54.840 -0.017 0.000 0.819 338 L CB 2.081 44.085 42.059 -0.092 0.000 1.323 338 L HN 0.749 nan 8.230 nan 0.000 0.425 339 S N -0.618 115.104 115.700 0.035 0.000 2.528 339 S HA 0.376 4.841 4.470 -0.009 0.000 0.219 339 S C 0.607 175.247 174.600 0.066 0.000 0.985 339 S CA 0.218 58.448 58.200 0.051 0.000 0.914 339 S CB 0.294 63.519 63.200 0.041 0.000 0.776 339 S HN 0.927 nan 8.310 nan 0.000 0.526 340 G N 0.134 108.977 108.800 0.072 0.000 2.368 340 G HA2 0.414 4.369 3.960 -0.009 0.000 0.293 340 G HA3 0.414 4.369 3.960 -0.009 0.000 0.293 340 G C -1.282 173.676 174.900 0.096 0.000 1.467 340 G CA -0.730 44.432 45.100 0.103 0.000 0.804 340 G HN 0.188 nan 8.290 nan 0.000 0.535 341 V N 1.187 121.176 119.914 0.126 0.000 2.557 341 V HA 0.353 4.468 4.120 -0.009 0.000 0.301 341 V C 1.851 177.970 176.094 0.042 0.000 1.026 341 V CA 2.196 64.547 62.300 0.086 0.000 1.137 341 V CB 0.581 32.469 31.823 0.107 0.000 0.917 341 V HN 2.527 nan 8.190 nan 0.000 0.484 342 G N 4.254 113.055 108.800 0.001 0.000 2.162 342 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.260 342 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.260 342 G C 0.216 175.101 174.900 -0.025 0.000 0.976 342 G CA 0.399 45.494 45.100 -0.009 0.000 0.655 342 G HN 0.686 nan 8.290 nan 0.000 0.533 343 K N 1.067 121.449 120.400 -0.030 0.000 2.562 343 K HA 0.357 4.672 4.320 -0.009 0.000 0.206 343 K C -2.859 173.713 176.600 -0.047 0.000 1.033 343 K CA -1.886 54.386 56.287 -0.025 0.000 1.029 343 K CB 2.104 34.607 32.500 0.005 0.000 1.393 343 K HN 0.063 nan 8.250 nan 0.000 0.539 344 P HA -0.088 nan 4.420 nan 0.000 0.264 344 P C -0.675 176.610 177.300 -0.025 0.000 1.193 344 P CA 0.060 63.112 63.100 -0.080 0.000 0.763 344 P CB 0.713 32.356 31.700 -0.094 0.000 0.810 345 A N 5.400 128.220 122.820 0.000 0.000 2.347 345 A HA 0.381 4.696 4.320 -0.009 0.000 0.287 345 A C 0.278 177.899 177.584 0.061 0.000 1.199 345 A CA -0.235 51.826 52.037 0.041 0.000 0.851 345 A CB -0.458 18.582 19.000 0.066 0.000 1.118 345 A HN 0.391 nan 8.150 nan 0.000 0.525 346 M N 1.964 121.600 119.600 0.060 0.000 2.250 346 M HA 0.268 4.743 4.480 -0.009 0.000 0.344 346 M C -0.799 175.588 176.300 0.144 0.000 1.150 346 M CA 0.048 55.393 55.300 0.076 0.000 1.147 346 M CB 0.679 33.300 32.600 0.035 0.000 1.498 346 M HN 0.689 nan 8.290 nan 0.000 0.461 347 Y N 1.967 122.275 120.300 0.012 0.000 2.361 347 Y HA 0.205 4.750 4.550 -0.009 0.000 0.328 347 Y C 0.458 176.366 175.900 0.014 0.000 1.044 347 Y CA -0.400 57.709 58.100 0.016 0.000 1.085 347 Y CB 1.019 39.492 38.460 0.022 0.000 1.194 347 Y HN 0.909 nan 8.280 nan 0.000 0.438 348 N N 4.866 123.420 118.700 -0.243 0.000 2.714 348 N HA -0.316 4.418 4.740 -0.009 0.000 0.252 348 N C -0.055 175.452 175.510 -0.006 0.000 1.014 348 N CA 1.294 54.250 53.050 -0.157 0.000 0.735 348 N CB -0.224 38.184 38.487 -0.132 0.000 0.924 348 N HN 0.998 nan 8.380 nan 0.000 0.540 349 Q N -2.296 117.501 119.800 -0.005 0.000 2.342 349 Q HA -0.149 4.186 4.340 -0.009 0.000 0.196 349 Q C -0.791 175.232 176.000 0.040 0.000 0.629 349 Q CA 2.081 57.893 55.803 0.015 0.000 1.365 349 Q CB -1.226 27.517 28.738 0.009 0.000 1.406 349 Q HN 0.614 nan 8.270 nan 0.000 0.840 350 T N -1.244 113.353 114.554 0.072 0.000 2.901 350 T HA 0.580 4.925 4.350 -0.009 0.000 0.293 350 T C 0.710 175.462 174.700 0.087 0.000 1.084 350 T CA -0.658 61.489 62.100 0.078 0.000 1.008 350 T CB 1.135 70.058 68.868 0.093 0.000 1.170 350 T HN 0.122 nan 8.240 nan 0.000 0.509 351 L N 1.003 122.262 121.223 0.061 0.000 2.591 351 L HA 0.327 4.661 4.340 -0.009 0.000 0.228 351 L C 0.281 177.187 176.870 0.060 0.000 1.133 351 L CA 0.400 55.270 54.840 0.050 0.000 0.880 351 L CB 0.021 42.090 42.059 0.016 0.000 1.033 351 L HN 0.267 nan 8.230 nan 0.000 0.450 352 L N 0.572 121.833 121.223 0.064 0.000 2.260 352 L HA 0.232 4.567 4.340 -0.009 0.000 0.289 352 L C -0.267 176.595 176.870 -0.013 0.000 1.057 352 L CA 0.084 54.944 54.840 0.033 0.000 0.811 352 L CB 1.279 43.356 42.059 0.029 0.000 1.184 352 L HN -0.007 nan 8.230 nan 0.000 0.429 353 T N 5.101 119.604 114.554 -0.084 0.000 2.771 353 T HA 0.384 4.728 4.350 -0.009 0.000 0.281 353 T C -2.445 172.064 174.700 -0.319 0.000 0.982 353 T CA -1.366 60.560 62.100 -0.290 0.000 0.978 353 T CB 1.773 70.579 68.868 -0.103 0.000 0.930 353 T HN 0.292 nan 8.240 nan 0.000 0.447 354 P HA 0.394 nan 4.420 nan 0.000 0.276 354 P C -1.132 176.063 177.300 -0.174 0.000 1.230 354 P CA -0.412 62.518 63.100 -0.283 0.000 0.776 354 P CB 0.666 32.185 31.700 -0.302 0.000 0.888 355 V N 4.279 124.148 119.914 -0.074 0.000 2.686 355 V HA 0.344 4.459 4.120 -0.009 0.000 0.306 355 V C 0.272 176.372 176.094 0.011 0.000 1.065 355 V CA -0.905 61.381 62.300 -0.023 0.000 0.894 355 V CB 2.059 33.886 31.823 0.007 0.000 1.004 355 V HN 0.437 nan 8.190 nan 0.000 0.424 356 R N 2.959 123.471 120.500 0.020 0.000 2.484 356 R HA 0.162 4.497 4.340 -0.009 0.000 0.293 356 R C 1.058 177.405 176.300 0.078 0.000 1.023 356 R CA -0.216 55.907 56.100 0.039 0.000 1.037 356 R CB 0.659 30.974 30.300 0.025 0.000 0.951 356 R HN 0.630 nan 8.270 nan 0.000 0.418 357 K N 1.084 121.560 120.400 0.127 0.000 2.089 357 K HA -0.221 4.093 4.320 -0.009 0.000 0.210 357 K C 1.978 178.679 176.600 0.169 0.000 1.048 357 K CA 2.405 58.856 56.287 0.273 0.000 0.926 357 K CB -0.197 32.505 32.500 0.336 0.000 0.714 357 K HN 0.735 nan 8.250 nan 0.000 0.448 358 T N 0.090 114.668 114.554 0.040 0.000 2.915 358 T HA -0.115 4.230 4.350 -0.009 0.000 0.269 358 T C 1.793 176.439 174.700 -0.090 0.000 1.071 358 T CA 0.847 62.900 62.100 -0.079 0.000 1.132 358 T CB -0.139 68.700 68.868 -0.049 0.000 0.878 358 T HN 0.066 nan 8.240 nan 0.000 0.479 359 L N 0.690 121.897 121.223 -0.028 0.000 2.068 359 L HA 0.178 4.513 4.340 -0.009 0.000 0.204 359 L C 2.145 178.992 176.870 -0.038 0.000 1.076 359 L CA 1.206 56.028 54.840 -0.031 0.000 0.753 359 L CB -0.785 41.272 42.059 -0.004 0.000 0.910 359 L HN 0.084 nan 8.230 nan 0.000 0.439 360 I N 0.367 120.953 120.570 0.026 0.000 2.151 360 I HA -0.344 3.821 4.170 -0.009 0.000 0.243 360 I C 2.548 178.646 176.117 -0.033 0.000 1.080 360 I CA 1.616 62.957 61.300 0.069 0.000 1.339 360 I CB -1.500 36.664 38.000 0.273 0.000 1.039 360 I HN 0.407 nan 8.210 nan 0.000 0.409 361 K N 0.406 120.682 120.400 -0.205 0.000 2.057 361 K HA -0.223 4.091 4.320 -0.009 0.000 0.207 361 K C 2.082 178.501 176.600 -0.302 0.000 1.049 361 K CA 1.429 57.411 56.287 -0.508 0.000 0.931 361 K CB 0.039 31.914 32.500 -1.041 0.000 0.714 361 K HN 0.049 nan 8.250 nan 0.000 0.440 362 E N -0.044 120.021 120.200 -0.225 0.000 2.152 362 E HA -0.087 4.258 4.350 -0.009 0.000 0.192 362 E C 1.689 178.192 176.600 -0.162 0.000 0.983 362 E CA 0.682 56.982 56.400 -0.166 0.000 0.818 362 E CB 0.121 29.749 29.700 -0.119 0.000 0.758 362 E HN 0.096 nan 8.360 nan 0.000 0.467 363 V N 0.444 120.248 119.914 -0.184 0.000 2.379 363 V HA -0.202 3.913 4.120 -0.009 0.000 0.245 363 V C 2.195 178.003 176.094 -0.476 0.000 1.044 363 V CA 1.394 63.548 62.300 -0.243 0.000 1.036 363 V CB -0.351 31.351 31.823 -0.202 0.000 0.664 363 V HN 0.282 nan 8.190 nan 0.000 0.453 364 I N -0.407 119.853 120.570 -0.516 0.000 2.179 364 I HA -0.259 3.906 4.170 -0.009 0.000 0.242 364 I C 2.777 178.737 176.117 -0.261 0.000 1.088 364 I CA 1.609 62.572 61.300 -0.561 0.000 1.357 364 I CB -0.477 37.385 38.000 -0.230 0.000 1.051 364 I HN 0.210 nan 8.210 nan 0.000 0.409 365 R N 0.628 121.022 120.500 -0.177 0.000 2.103 365 R HA -0.217 4.118 4.340 -0.009 0.000 0.242 365 R C 2.148 178.409 176.300 -0.066 0.000 1.142 365 R CA 1.652 57.692 56.100 -0.100 0.000 0.960 365 R CB -0.357 29.881 30.300 -0.105 0.000 0.858 365 R HN 0.481 nan 8.270 nan 0.000 0.439 366 E N -0.301 119.849 120.200 -0.083 0.000 2.204 366 E HA -0.023 4.322 4.350 -0.009 0.000 0.194 366 E C 0.943 177.564 176.600 0.035 0.000 0.989 366 E CA 0.483 56.867 56.400 -0.027 0.000 0.824 366 E CB 0.060 29.743 29.700 -0.029 0.000 0.756 366 E HN 0.452 nan 8.360 nan 0.000 0.477 367 G N 0.373 109.208 108.800 0.058 0.000 2.642 367 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.231 367 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.231 367 G C -0.213 174.878 174.900 0.318 0.000 1.338 367 G CA -0.362 44.867 45.100 0.215 0.000 0.883 367 G HN 0.121 nan 8.290 nan 0.000 0.570 368 L N 0.000 121.384 121.223 0.268 0.000 2.949 368 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 368 L CA 0.000 55.006 54.840 0.277 0.000 0.813 368 L CB 0.000 42.171 42.059 0.186 0.000 0.961 368 L HN 0.000 nan 8.230 nan 0.000 0.502