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 1mmf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRSKRFAVL AQRPVNQDGL IGEWPEEGLI AMDSPFDPVS SVKVDNGLIV DATA SEQUENCE ELDGKRRDQF DMIDRFIADY AINVERTEQA MRLEAVEIAR MLVDIHVSRE DATA SEQUENCE EIIAITTAIT PAKAVEVMAQ MNVVEMMMAL QKMRARRTPS NQCHVTNLKD DATA SEQUENCE NPVQIAADAA EAGIRGFSEQ ETTVGIARYA PFNALALLVG SQCGRPGVLT DATA SEQUENCE QCSVEEATEL ELGMRGLTSY AETVSVYGTE AVFTDGDDTP WSKAFLASAY DATA SEQUENCE ASRGLKMRYT SGTGSEALMG YSESKSMLYL ESRCIFITKG AGVQGLQNGA DATA SEQUENCE VSCIGMTGAV PSGIRAVLAE NLIASMLDLE VASANDQTFS HSDIRRTART DATA SEQUENCE LMQMLPGTDF IFSGYSAVPN YDNMFAGSNF DAEDFDDYNI LQRDLMVDGG DATA SEQUENCE LRPVTEAETI AIRQKAARAI QAVFRELGLP PIADEEVEAA TYAHGSNEMP DATA SEQUENCE PRNVVEDLSA VEEMMKRNIT GLDIVGALSR SGFEDIASNI LNMLRQRVTG DATA SEQUENCE DYLQTSAILD RQFEVVSAVN DINDYQGPGT GYRISAERWA EIKNIPGVVQ DATA SEQUENCE PD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 1.151 121.547 120.400 -0.006 0.000 7.455 2 K HA -0.072 4.130 4.320 -0.197 0.000 0.613 2 K C -1.755 174.844 176.600 -0.002 0.000 2.565 2 K CA 0.502 56.788 56.287 -0.001 0.000 1.987 2 K CB -0.122 32.380 32.500 0.004 0.000 2.328 2 K HN 0.680 nan 8.250 nan 0.000 0.309 3 R N 1.246 121.750 120.500 0.007 0.000 2.674 3 R HA 0.372 4.594 4.340 -0.197 0.000 0.266 3 R C -0.313 176.012 176.300 0.042 0.000 1.016 3 R CA -0.567 55.541 56.100 0.013 0.000 1.062 3 R CB 1.671 31.982 30.300 0.017 0.000 1.142 3 R HN 0.568 nan 8.270 nan 0.000 0.517 4 S N 0.431 116.177 115.700 0.077 0.000 2.528 4 S HA 0.035 4.387 4.470 -0.197 0.000 0.277 4 S C 1.026 175.713 174.600 0.146 0.000 1.297 4 S CA -0.390 57.897 58.200 0.144 0.000 1.052 4 S CB 0.960 64.341 63.200 0.301 0.000 0.917 4 S HN 0.675 nan 8.310 nan 0.000 0.492 5 K N 3.313 123.769 120.400 0.093 0.000 2.148 5 K HA -0.094 4.108 4.320 -0.197 0.000 0.204 5 K C 2.168 178.797 176.600 0.047 0.000 1.050 5 K CA 0.935 57.258 56.287 0.059 0.000 0.942 5 K CB -0.137 32.382 32.500 0.032 0.000 0.724 5 K HN 0.618 nan 8.250 nan 0.000 0.446 6 R N 0.295 120.823 120.500 0.046 0.000 2.103 6 R HA -0.135 4.087 4.340 -0.197 0.000 0.242 6 R C 1.676 177.872 176.300 -0.175 0.000 1.142 6 R CA 1.872 57.929 56.100 -0.072 0.000 0.960 6 R CB -0.679 29.560 30.300 -0.101 0.000 0.858 6 R HN 0.210 nan 8.270 nan 0.000 0.439 7 F N -0.234 119.714 119.950 -0.004 0.000 2.558 7 F HA 0.195 4.604 4.527 -0.197 0.000 0.298 7 F C 2.209 178.004 175.800 -0.008 0.000 1.119 7 F CA 0.742 58.739 58.000 -0.006 0.000 1.451 7 F CB -0.210 38.787 39.000 -0.005 0.000 1.091 7 F HN 0.190 nan 8.300 nan 0.000 0.563 8 A N -0.230 122.662 122.820 0.121 0.000 1.872 8 A HA -0.068 4.134 4.320 -0.197 0.000 0.214 8 A C 2.309 179.906 177.584 0.020 0.000 1.187 8 A CA 1.481 53.558 52.037 0.066 0.000 0.614 8 A CB -1.076 17.953 19.000 0.050 0.000 0.826 8 A HN 0.112 nan 8.150 nan 0.000 0.442 9 V N 0.003 119.913 119.914 -0.006 0.000 2.287 9 V HA -0.248 3.754 4.120 -0.197 0.000 0.248 9 V C 2.534 178.602 176.094 -0.043 0.000 1.053 9 V CA 1.961 64.243 62.300 -0.029 0.000 1.027 9 V CB -0.791 31.005 31.823 -0.045 0.000 0.646 9 V HN 0.468 nan 8.190 nan 0.000 0.447 10 L N 0.413 121.592 121.223 -0.072 0.000 2.017 10 L HA -0.075 4.147 4.340 -0.197 0.000 0.208 10 L C 2.650 179.502 176.870 -0.030 0.000 1.073 10 L CA 2.214 57.008 54.840 -0.077 0.000 0.745 10 L CB -1.499 40.470 42.059 -0.150 0.000 0.894 10 L HN 0.292 nan 8.230 nan 0.000 0.432 11 A N -1.015 121.808 122.820 0.005 0.000 1.986 11 A HA -0.277 3.925 4.320 -0.197 0.000 0.220 11 A C 2.138 179.716 177.584 -0.010 0.000 1.171 11 A CA 1.772 53.819 52.037 0.017 0.000 0.640 11 A CB -0.551 18.474 19.000 0.043 0.000 0.811 11 A HN 0.610 nan 8.150 nan 0.000 0.451 12 Q N -0.826 118.964 119.800 -0.016 0.000 2.451 12 Q HA 0.071 4.293 4.340 -0.197 0.000 0.206 12 Q C 0.230 176.207 176.000 -0.038 0.000 0.947 12 Q CA -0.219 55.568 55.803 -0.026 0.000 0.937 12 Q CB 0.147 28.873 28.738 -0.020 0.000 1.025 12 Q HN 0.279 nan 8.270 nan 0.000 0.511 13 R N 1.450 121.927 120.500 -0.039 0.000 2.484 13 R HA 0.005 4.227 4.340 -0.197 0.000 0.293 13 R C -1.748 174.516 176.300 -0.059 0.000 1.023 13 R CA -1.539 54.535 56.100 -0.043 0.000 1.037 13 R CB -0.084 30.192 30.300 -0.040 0.000 0.951 13 R HN 0.021 nan 8.270 nan 0.000 0.418 14 P HA -0.220 nan 4.420 nan 0.000 0.216 14 P C 1.321 178.571 177.300 -0.083 0.000 1.157 14 P CA 0.863 63.920 63.100 -0.071 0.000 0.880 14 P CB 0.146 31.842 31.700 -0.007 0.000 0.791 15 V N -0.048 119.842 119.914 -0.040 0.000 2.453 15 V HA -0.290 3.712 4.120 -0.197 0.000 0.252 15 V C 1.443 177.511 176.094 -0.043 0.000 1.068 15 V CA 2.127 64.410 62.300 -0.029 0.000 1.070 15 V CB -1.377 30.433 31.823 -0.023 0.000 0.664 15 V HN 0.168 nan 8.190 nan 0.000 0.461 16 N N -0.626 118.035 118.700 -0.064 0.000 2.609 16 N HA -0.089 4.533 4.740 -0.197 0.000 0.190 16 N C 1.400 176.847 175.510 -0.105 0.000 1.157 16 N CA 0.346 53.360 53.050 -0.059 0.000 0.918 16 N CB 0.049 38.509 38.487 -0.045 0.000 0.978 16 N HN 0.535 nan 8.380 nan 0.000 0.448 17 Q N 0.244 119.916 119.800 -0.214 0.000 2.376 17 Q HA 0.050 4.272 4.340 -0.197 0.000 0.206 17 Q C -0.380 175.549 176.000 -0.119 0.000 0.921 17 Q CA 0.524 56.109 55.803 -0.363 0.000 0.911 17 Q CB 0.082 28.148 28.738 -1.120 0.000 1.032 17 Q HN 0.325 nan 8.270 nan 0.000 0.510 18 D N 1.535 121.963 120.400 0.046 0.000 2.493 18 D HA 0.127 4.649 4.640 -0.197 0.000 0.240 18 D C 0.450 176.803 176.300 0.088 0.000 1.142 18 D CA 0.506 54.590 54.000 0.139 0.000 0.872 18 D CB 0.480 41.328 40.800 0.080 0.000 1.173 18 D HN 0.074 nan 8.370 nan 0.000 0.467 19 G N 2.367 111.230 108.800 0.105 0.000 2.439 19 G HA2 0.391 4.233 3.960 -0.197 0.000 0.298 19 G HA3 0.391 4.233 3.960 -0.197 0.000 0.298 19 G C -0.111 174.843 174.900 0.091 0.000 1.044 19 G CA -0.388 44.764 45.100 0.087 0.000 1.168 19 G HN 0.350 nan 8.290 nan 0.000 0.433 20 L N 2.601 123.870 121.223 0.076 0.000 2.330 20 L HA 0.749 4.971 4.340 -0.197 0.000 0.271 20 L C 0.309 177.222 176.870 0.073 0.000 1.013 20 L CA -1.110 53.777 54.840 0.079 0.000 0.816 20 L CB 2.005 44.105 42.059 0.070 0.000 1.287 20 L HN 0.582 nan 8.230 nan 0.000 0.435 21 I N -1.860 118.758 120.570 0.079 0.000 3.006 21 I HA 0.738 4.790 4.170 -0.197 0.000 0.306 21 I C -0.044 176.120 176.117 0.080 0.000 1.250 21 I CA -0.838 60.509 61.300 0.080 0.000 0.996 21 I CB 2.004 40.066 38.000 0.104 0.000 1.261 21 I HN 0.527 nan 8.210 nan 0.000 0.442 22 G N 1.832 110.674 108.800 0.070 0.000 2.599 22 G HA2 0.363 4.205 3.960 -0.197 0.000 0.264 22 G HA3 0.363 4.205 3.960 -0.197 0.000 0.264 22 G C -0.565 174.399 174.900 0.106 0.000 1.200 22 G CA -0.546 44.594 45.100 0.066 0.000 0.896 22 G HN 0.789 nan 8.290 nan 0.000 0.536 23 E N -0.676 119.587 120.200 0.105 0.000 2.354 23 E HA 0.136 4.368 4.350 -0.197 0.000 0.269 23 E C -1.140 175.605 176.600 0.241 0.000 1.036 23 E CA -0.209 56.282 56.400 0.151 0.000 0.876 23 E CB 1.560 31.325 29.700 0.108 0.000 1.009 23 E HN 0.430 nan 8.360 nan 0.000 0.416 24 W N 6.554 127.884 121.300 0.050 0.000 2.387 24 W HA 0.347 4.889 4.660 -0.197 0.000 0.285 24 W C -2.700 173.877 176.519 0.097 0.000 1.011 24 W CA -2.804 54.579 57.345 0.064 0.000 1.576 24 W CB 0.555 30.046 29.460 0.051 0.000 1.540 24 W HN 0.423 nan 8.180 nan 0.000 0.383 25 P HA -0.260 nan 4.420 nan 0.000 0.215 25 P C 1.306 178.791 177.300 0.309 0.000 1.157 25 P CA 2.466 65.743 63.100 0.295 0.000 0.874 25 P CB 0.523 32.369 31.700 0.244 0.000 0.790 26 E N -0.361 120.053 120.200 0.358 0.000 2.147 26 E HA -0.203 4.029 4.350 -0.197 0.000 0.199 26 E C 1.265 177.703 176.600 -0.269 0.000 1.005 26 E CA 1.238 57.683 56.400 0.074 0.000 0.810 26 E CB -0.668 29.173 29.700 0.236 0.000 0.736 26 E HN 0.361 nan 8.360 nan 0.000 0.460 27 E N -1.096 118.726 120.200 -0.630 0.000 2.496 27 E HA 0.211 4.443 4.350 -0.197 0.000 0.200 27 E C 0.694 177.086 176.600 -0.346 0.000 1.016 27 E CA 0.418 56.421 56.400 -0.662 0.000 0.962 27 E CB 0.601 29.536 29.700 -1.274 0.000 1.071 27 E HN 0.304 nan 8.360 nan 0.000 0.457 28 G N 1.549 110.259 108.800 -0.149 0.000 2.153 28 G HA2 -0.292 3.550 3.960 -0.197 0.000 0.252 28 G HA3 -0.292 3.550 3.960 -0.197 0.000 0.252 28 G C 0.460 175.355 174.900 -0.007 0.000 0.994 28 G CA 0.114 45.197 45.100 -0.027 0.000 0.698 28 G HN 0.347 nan 8.290 nan 0.000 0.521 29 L N 0.505 121.720 121.223 -0.014 0.000 2.480 29 L HA 0.622 4.844 4.340 -0.197 0.000 0.243 29 L C 0.530 177.465 176.870 0.108 0.000 1.315 29 L CA -0.002 54.876 54.840 0.062 0.000 1.231 29 L CB -0.018 42.116 42.059 0.124 0.000 1.444 29 L HN 0.398 nan 8.230 nan 0.000 0.409 30 I N -0.827 119.793 120.570 0.084 0.000 2.743 30 I HA 0.306 4.358 4.170 -0.197 0.000 0.292 30 I C 0.703 176.860 176.117 0.066 0.000 1.343 30 I CA -0.255 61.094 61.300 0.081 0.000 1.038 30 I CB 1.991 40.041 38.000 0.084 0.000 1.311 30 I HN 0.211 nan 8.210 nan 0.000 0.426 31 A N 7.352 130.205 122.820 0.056 0.000 1.855 31 A HA 0.175 4.377 4.320 -0.197 0.000 0.215 31 A C 0.783 178.398 177.584 0.052 0.000 1.191 31 A CA 1.258 53.323 52.037 0.046 0.000 0.613 31 A CB -0.081 18.939 19.000 0.035 0.000 0.829 31 A HN 0.700 nan 8.150 nan 0.000 0.442 32 M N -3.055 116.575 119.600 0.049 0.000 2.704 32 M HA 0.339 4.701 4.480 -0.197 0.000 0.284 32 M C -0.826 175.498 176.300 0.041 0.000 1.275 32 M CA -0.778 54.553 55.300 0.053 0.000 0.811 32 M CB 1.583 34.208 32.600 0.041 0.000 1.741 32 M HN 0.130 nan 8.290 nan 0.000 0.458 33 D N 1.854 122.277 120.400 0.039 0.000 3.025 33 D HA -0.153 4.369 4.640 -0.197 0.000 0.201 33 D C -0.512 175.778 176.300 -0.016 0.000 1.267 33 D CA 0.579 54.584 54.000 0.007 0.000 0.736 33 D CB -0.142 40.656 40.800 -0.003 0.000 0.883 33 D HN 0.603 nan 8.370 nan 0.000 0.388 34 S N 2.431 118.128 115.700 -0.005 0.000 2.576 34 S HA 0.305 4.657 4.470 -0.197 0.000 0.276 34 S C -1.018 173.495 174.600 -0.146 0.000 1.339 34 S CA -0.831 57.349 58.200 -0.035 0.000 1.039 34 S CB 1.268 64.505 63.200 0.063 0.000 0.902 34 S HN 0.284 nan 8.310 nan 0.000 0.516 35 P HA -0.055 nan 4.420 nan 0.000 0.228 35 P C 0.527 177.536 177.300 -0.485 0.000 1.151 35 P CA 1.213 64.041 63.100 -0.452 0.000 0.770 35 P CB -0.138 31.190 31.700 -0.620 0.000 0.786 36 F N -0.657 119.284 119.950 -0.016 0.000 2.721 36 F HA 0.174 4.583 4.527 -0.196 0.000 0.301 36 F C 0.913 176.661 175.800 -0.088 0.000 1.096 36 F CA -0.714 57.267 58.000 -0.030 0.000 1.308 36 F CB -0.243 38.753 39.000 -0.006 0.000 1.086 36 F HN -0.228 nan 8.300 nan 0.000 0.587 37 D N 2.919 123.308 120.400 -0.017 0.000 2.423 37 D HA 0.070 4.592 4.640 -0.197 0.000 0.238 37 D C -1.814 174.338 176.300 -0.247 0.000 1.142 37 D CA -1.075 52.783 54.000 -0.236 0.000 0.884 37 D CB 0.296 40.953 40.800 -0.239 0.000 1.199 37 D HN 0.020 nan 8.370 nan 0.000 0.438 38 P HA 0.135 nan 4.420 nan 0.000 0.277 38 P C -0.705 176.495 177.300 -0.168 0.000 1.271 38 P CA -0.518 62.453 63.100 -0.215 0.000 0.795 38 P CB 0.712 32.290 31.700 -0.203 0.000 1.101 39 V N 0.510 120.374 119.914 -0.083 0.000 2.509 39 V HA 0.192 4.194 4.120 -0.197 0.000 0.284 39 V C 1.026 177.100 176.094 -0.032 0.000 1.047 39 V CA -0.486 61.785 62.300 -0.049 0.000 0.952 39 V CB 0.748 32.557 31.823 -0.023 0.000 0.988 39 V HN 0.735 nan 8.190 nan 0.000 0.469 40 S N 3.479 119.169 115.700 -0.018 0.000 2.562 40 S HA 0.555 4.907 4.470 -0.197 0.000 0.281 40 S C 0.064 174.668 174.600 0.008 0.000 1.333 40 S CA 0.058 58.258 58.200 -0.001 0.000 1.052 40 S CB 0.729 63.937 63.200 0.012 0.000 0.884 40 S HN 1.565 nan 8.310 nan 0.000 0.506 41 S N 0.844 116.552 115.700 0.014 0.000 2.611 41 S HA 0.708 5.060 4.470 -0.197 0.000 0.270 41 S C -1.162 173.458 174.600 0.033 0.000 1.131 41 S CA -0.382 57.832 58.200 0.024 0.000 0.826 41 S CB 1.123 64.340 63.200 0.028 0.000 1.095 41 S HN 2.008 nan 8.310 nan 0.000 0.461 42 V N 0.532 120.470 119.914 0.040 0.000 3.167 42 V HA 0.922 4.924 4.120 -0.197 0.000 0.293 42 V C -2.218 173.907 176.094 0.052 0.000 1.379 42 V CA -0.363 61.968 62.300 0.052 0.000 1.019 42 V CB 2.265 34.113 31.823 0.042 0.000 1.115 42 V HN 1.447 nan 8.190 nan 0.000 0.442 43 K N 3.016 123.454 120.400 0.063 0.000 2.542 43 K HA 0.782 4.984 4.320 -0.197 0.000 0.259 43 K C -2.339 174.292 176.600 0.052 0.000 0.932 43 K CA -0.144 56.172 56.287 0.049 0.000 0.820 43 K CB 2.125 34.650 32.500 0.042 0.000 1.345 43 K HN 1.024 nan 8.250 nan 0.000 0.432 44 V N 2.511 122.448 119.914 0.037 0.000 2.656 44 V HA 0.695 4.697 4.120 -0.197 0.000 0.307 44 V C -1.825 174.281 176.094 0.021 0.000 1.051 44 V CA -0.349 61.971 62.300 0.033 0.000 0.893 44 V CB 1.936 33.778 31.823 0.031 0.000 0.999 44 V HN 0.921 nan 8.190 nan 0.000 0.426 45 D N 4.717 125.127 120.400 0.017 0.000 2.620 45 D HA 0.451 4.973 4.640 -0.197 0.000 0.252 45 D C -0.006 176.298 176.300 0.007 0.000 1.207 45 D CA -0.083 53.922 54.000 0.008 0.000 0.884 45 D CB 0.763 41.564 40.800 0.002 0.000 1.262 45 D HN 0.610 nan 8.370 nan 0.000 0.552 46 N N 3.288 121.991 118.700 0.005 0.000 2.740 46 N HA -0.176 4.446 4.740 -0.197 0.000 0.248 46 N C 0.808 176.320 175.510 0.004 0.000 1.062 46 N CA 1.349 54.401 53.050 0.004 0.000 0.704 46 N CB -1.164 37.323 38.487 0.001 0.000 0.968 46 N HN 0.959 nan 8.380 nan 0.000 0.547 47 G N -1.824 106.980 108.800 0.006 0.000 2.143 47 G HA2 -0.274 3.568 3.960 -0.197 0.000 0.248 47 G HA3 -0.274 3.568 3.960 -0.197 0.000 0.248 47 G C -0.372 174.533 174.900 0.009 0.000 0.991 47 G CA 0.491 45.594 45.100 0.005 0.000 0.689 47 G HN 0.367 nan 8.290 nan 0.000 0.522 48 L N 0.126 121.360 121.223 0.019 0.000 2.439 48 L HA 0.548 4.770 4.340 -0.197 0.000 0.270 48 L C 0.619 177.524 176.870 0.059 0.000 0.972 48 L CA -0.855 54.007 54.840 0.037 0.000 0.836 48 L CB 1.787 43.865 42.059 0.032 0.000 1.255 48 L HN 0.115 nan 8.230 nan 0.000 0.404 49 I N 2.968 123.595 120.570 0.094 0.000 2.752 49 I HA -0.069 3.983 4.170 -0.197 0.000 0.286 49 I C 1.133 177.349 176.117 0.164 0.000 1.180 49 I CA 0.481 61.862 61.300 0.135 0.000 1.404 49 I CB 0.883 38.983 38.000 0.166 0.000 1.389 49 I HN 0.521 nan 8.210 nan 0.000 0.549 50 V N 6.262 126.232 119.914 0.092 0.000 3.660 50 V HA 0.242 4.244 4.120 -0.197 0.000 0.276 50 V C 0.562 176.663 176.094 0.011 0.000 1.317 50 V CA 0.815 63.116 62.300 0.001 0.000 1.097 50 V CB -0.032 31.778 31.823 -0.021 0.000 0.863 50 V HN 0.778 nan 8.190 nan 0.000 0.438 51 E N 0.506 120.794 120.200 0.147 0.000 2.321 51 E HA 0.396 4.628 4.350 -0.197 0.000 0.278 51 E C -2.140 174.612 176.600 0.254 0.000 0.902 51 E CA -0.672 55.842 56.400 0.189 0.000 0.758 51 E CB 2.331 32.088 29.700 0.096 0.000 1.213 51 E HN 0.211 nan 8.360 nan 0.000 0.426 52 L N 4.472 125.876 121.223 0.302 0.000 2.504 52 L HA 0.349 4.571 4.340 -0.197 0.000 0.265 52 L C -1.279 175.641 176.870 0.083 0.000 0.975 52 L CA -0.051 54.871 54.840 0.136 0.000 0.864 52 L CB 1.128 43.176 42.059 -0.017 0.000 1.212 52 L HN 0.546 nan 8.230 nan 0.000 0.416 53 D N 4.767 125.196 120.400 0.048 0.000 2.737 53 D HA -0.170 4.352 4.640 -0.197 0.000 0.238 53 D C 1.154 177.478 176.300 0.040 0.000 1.157 53 D CA 1.691 55.708 54.000 0.029 0.000 0.694 53 D CB -0.849 39.965 40.800 0.023 0.000 1.021 53 D HN 1.237 nan 8.370 nan 0.000 0.420 54 G N -0.593 108.239 108.800 0.053 0.000 2.205 54 G HA2 -0.381 3.461 3.960 -0.197 0.000 0.261 54 G HA3 -0.381 3.461 3.960 -0.197 0.000 0.261 54 G C 0.370 175.319 174.900 0.082 0.000 0.980 54 G CA 0.845 45.976 45.100 0.053 0.000 0.632 54 G HN 0.496 nan 8.290 nan 0.000 0.533 55 K N 1.024 121.504 120.400 0.133 0.000 2.244 55 K HA 0.564 4.766 4.320 -0.197 0.000 0.260 55 K C 0.653 177.392 176.600 0.232 0.000 0.951 55 K CA -0.973 55.425 56.287 0.185 0.000 0.826 55 K CB 0.987 33.633 32.500 0.245 0.000 1.108 55 K HN 0.356 nan 8.250 nan 0.000 0.433 56 R N 2.692 123.257 120.500 0.108 0.000 2.490 56 R HA 0.199 4.421 4.340 -0.197 0.000 0.278 56 R C 0.728 176.871 176.300 -0.263 0.000 1.069 56 R CA -0.465 55.621 56.100 -0.022 0.000 1.080 56 R CB 0.264 30.538 30.300 -0.043 0.000 1.030 56 R HN 0.755 nan 8.270 nan 0.000 0.491 57 R N 1.407 121.488 120.500 -0.698 0.000 2.198 57 R HA -0.261 3.961 4.340 -0.197 0.000 0.258 57 R C 0.421 176.298 176.300 -0.706 0.000 1.173 57 R CA 2.659 57.867 56.100 -1.487 0.000 0.991 57 R CB -0.366 29.410 30.300 -0.873 0.000 0.879 57 R HN 0.791 nan 8.270 nan 0.000 0.460 58 D N -0.167 120.042 120.400 -0.318 0.000 2.133 58 D HA -0.185 4.337 4.640 -0.197 0.000 0.195 58 D C 1.273 177.543 176.300 -0.050 0.000 0.997 58 D CA 1.139 55.057 54.000 -0.136 0.000 0.840 58 D CB -0.040 40.714 40.800 -0.077 0.000 0.947 58 D HN 0.196 nan 8.370 nan 0.000 0.452 59 Q N -0.370 119.433 119.800 0.003 0.000 2.201 59 Q HA 0.122 4.344 4.340 -0.197 0.000 0.236 59 Q C -0.641 175.522 176.000 0.271 0.000 0.857 59 Q CA -0.384 55.485 55.803 0.110 0.000 1.025 59 Q CB -0.011 28.786 28.738 0.098 0.000 1.124 59 Q HN 0.173 nan 8.270 nan 0.000 0.473 60 F N 1.865 121.850 119.950 0.059 0.000 2.506 60 F HA 0.041 4.451 4.527 -0.196 0.000 0.351 60 F C 1.073 176.923 175.800 0.083 0.000 1.136 60 F CA -1.020 57.029 58.000 0.081 0.000 1.298 60 F CB 0.353 39.411 39.000 0.097 0.000 1.145 60 F HN 0.125 nan 8.300 nan 0.000 0.593 61 D N 0.654 121.199 120.400 0.242 0.000 2.442 61 D HA 0.291 4.813 4.640 -0.197 0.000 0.254 61 D C 1.074 177.483 176.300 0.182 0.000 1.069 61 D CA -0.584 53.516 54.000 0.166 0.000 1.017 61 D CB 0.527 41.399 40.800 0.120 0.000 1.172 61 D HN 0.434 nan 8.370 nan 0.000 0.561 62 M N -0.419 119.276 119.600 0.158 0.000 2.089 62 M HA -0.173 4.189 4.480 -0.197 0.000 0.257 62 M C 1.947 178.423 176.300 0.294 0.000 1.071 62 M CA 1.746 57.191 55.300 0.241 0.000 1.096 62 M CB -0.562 32.125 32.600 0.145 0.000 1.330 62 M HN 0.439 nan 8.290 nan 0.000 0.403 63 I N -0.123 120.553 120.570 0.176 0.000 2.142 63 I HA -0.323 3.729 4.170 -0.197 0.000 0.240 63 I C 2.079 178.262 176.117 0.110 0.000 1.078 63 I CA 1.254 62.648 61.300 0.157 0.000 1.343 63 I CB -0.749 37.334 38.000 0.137 0.000 1.046 63 I HN 0.279 nan 8.210 nan 0.000 0.405 64 D N 0.789 121.188 120.400 -0.002 0.000 2.108 64 D HA -0.261 4.261 4.640 -0.197 0.000 0.190 64 D C 2.171 178.276 176.300 -0.325 0.000 0.995 64 D CA 1.609 55.437 54.000 -0.288 0.000 0.834 64 D CB -0.449 40.070 40.800 -0.469 0.000 0.967 64 D HN 0.238 nan 8.370 nan 0.000 0.446 65 R N -0.350 120.127 120.500 -0.037 0.000 2.133 65 R HA -0.201 4.021 4.340 -0.197 0.000 0.247 65 R C 2.392 178.895 176.300 0.338 0.000 1.151 65 R CA 1.260 57.546 56.100 0.310 0.000 0.971 65 R CB -0.547 30.069 30.300 0.526 0.000 0.866 65 R HN 0.183 nan 8.270 nan 0.000 0.447 66 F N 0.527 120.574 119.950 0.162 0.000 2.163 66 F HA -0.039 4.369 4.527 -0.197 0.000 0.297 66 F C 1.901 177.736 175.800 0.058 0.000 1.094 66 F CA 1.379 59.359 58.000 -0.033 0.000 1.290 66 F CB -0.056 38.721 39.000 -0.372 0.000 1.017 66 F HN -0.036 nan 8.300 nan 0.000 0.483 67 I N 0.103 120.759 120.570 0.143 0.000 2.179 67 I HA -0.292 3.760 4.170 -0.197 0.000 0.242 67 I C 2.665 178.784 176.117 0.003 0.000 1.088 67 I CA 1.177 62.524 61.300 0.079 0.000 1.357 67 I CB -0.876 37.146 38.000 0.037 0.000 1.051 67 I HN 0.210 nan 8.210 nan 0.000 0.409 68 A N 0.316 123.111 122.820 -0.042 0.000 1.978 68 A HA -0.233 3.969 4.320 -0.197 0.000 0.220 68 A C 1.576 179.192 177.584 0.053 0.000 1.170 68 A CA 2.210 54.251 52.037 0.007 0.000 0.636 68 A CB -0.481 18.544 19.000 0.041 0.000 0.810 68 A HN 0.397 nan 8.150 nan 0.000 0.448 69 D N -3.408 117.027 120.400 0.057 0.000 2.369 69 D HA 0.244 4.765 4.640 -0.197 0.000 0.211 69 D C 0.320 176.418 176.300 -0.337 0.000 1.077 69 D CA 0.432 54.400 54.000 -0.054 0.000 0.842 69 D CB 0.226 41.055 40.800 0.050 0.000 0.947 69 D HN 0.577 nan 8.370 nan 0.000 0.509 70 Y N -0.803 119.312 120.300 -0.307 0.000 2.524 70 Y HA 0.391 4.823 4.550 -0.197 0.000 0.276 70 Y C 1.863 177.645 175.900 -0.198 0.000 1.155 70 Y CA -0.076 57.801 58.100 -0.373 0.000 1.165 70 Y CB 0.291 38.224 38.460 -0.879 0.000 1.306 70 Y HN -0.019 nan 8.280 nan 0.000 0.522 71 A N -0.145 122.701 122.820 0.042 0.000 2.267 71 A HA 0.383 4.585 4.320 -0.197 0.000 0.213 71 A C 0.370 178.052 177.584 0.164 0.000 1.192 71 A CA 0.367 52.487 52.037 0.138 0.000 0.851 71 A CB -0.213 18.953 19.000 0.277 0.000 0.881 71 A HN 0.222 nan 8.150 nan 0.000 0.494 72 I N 0.688 121.316 120.570 0.097 0.000 2.433 72 I HA 0.180 4.231 4.170 -0.197 0.000 0.292 72 I C -0.332 175.812 176.117 0.046 0.000 1.001 72 I CA -0.843 60.514 61.300 0.095 0.000 1.119 72 I CB 1.613 39.657 38.000 0.073 0.000 1.289 72 I HN 0.104 nan 8.210 nan 0.000 0.438 73 N N 5.994 124.722 118.700 0.048 0.000 2.410 73 N HA 0.002 4.624 4.740 -0.197 0.000 0.281 73 N C 0.930 176.454 175.510 0.023 0.000 1.241 73 N CA 0.239 53.304 53.050 0.024 0.000 0.998 73 N CB 1.016 39.519 38.487 0.026 0.000 1.376 73 N HN 0.479 nan 8.380 nan 0.000 0.490 74 V N 3.725 123.646 119.914 0.012 0.000 2.453 74 V HA -0.304 3.698 4.120 -0.197 0.000 0.252 74 V C 2.092 178.195 176.094 0.015 0.000 1.068 74 V CA 2.260 64.569 62.300 0.015 0.000 1.070 74 V CB -0.503 31.323 31.823 0.005 0.000 0.664 74 V HN 0.733 nan 8.190 nan 0.000 0.461 75 E N 0.593 120.799 120.200 0.010 0.000 2.072 75 E HA -0.210 4.022 4.350 -0.197 0.000 0.191 75 E C 2.161 178.770 176.600 0.015 0.000 0.985 75 E CA 1.157 57.563 56.400 0.010 0.000 0.801 75 E CB -0.269 29.434 29.700 0.006 0.000 0.750 75 E HN 0.464 nan 8.360 nan 0.000 0.452 76 R N 0.415 120.926 120.500 0.018 0.000 2.312 76 R HA 0.144 4.366 4.340 -0.197 0.000 0.205 76 R C 2.006 178.322 176.300 0.028 0.000 0.904 76 R CA 0.746 56.859 56.100 0.022 0.000 1.052 76 R CB 0.144 30.457 30.300 0.022 0.000 1.014 76 R HN 0.114 nan 8.270 nan 0.000 0.503 77 T N 1.035 115.608 114.554 0.032 0.000 2.635 77 T HA -0.193 4.039 4.350 -0.197 0.000 0.267 77 T C 1.345 176.065 174.700 0.033 0.000 1.040 77 T CA 1.374 63.496 62.100 0.037 0.000 1.156 77 T CB -0.111 68.781 68.868 0.040 0.000 0.863 77 T HN 0.279 nan 8.240 nan 0.000 0.430 78 E N 0.945 121.162 120.200 0.029 0.000 2.086 78 E HA -0.291 3.941 4.350 -0.197 0.000 0.205 78 E C 2.330 178.944 176.600 0.024 0.000 1.027 78 E CA 1.666 58.081 56.400 0.026 0.000 0.830 78 E CB -0.311 29.403 29.700 0.022 0.000 0.751 78 E HN 0.587 nan 8.360 nan 0.000 0.456 79 Q N -0.125 119.688 119.800 0.023 0.000 2.123 79 Q HA -0.075 4.147 4.340 -0.197 0.000 0.199 79 Q C 2.121 178.135 176.000 0.024 0.000 0.966 79 Q CA 1.063 56.878 55.803 0.021 0.000 0.845 79 Q CB -0.015 28.734 28.738 0.018 0.000 0.907 79 Q HN 0.236 nan 8.270 nan 0.000 0.439 80 A N 0.676 123.513 122.820 0.028 0.000 1.902 80 A HA -0.146 4.056 4.320 -0.197 0.000 0.217 80 A C 1.899 179.504 177.584 0.035 0.000 1.181 80 A CA 1.234 53.291 52.037 0.033 0.000 0.623 80 A CB -0.374 18.650 19.000 0.041 0.000 0.818 80 A HN 0.380 nan 8.150 nan 0.000 0.443 81 M N -1.022 118.598 119.600 0.035 0.000 2.700 81 M HA 0.034 4.396 4.480 -0.197 0.000 0.249 81 M C 1.694 178.011 176.300 0.028 0.000 1.082 81 M CA 0.897 56.217 55.300 0.033 0.000 1.077 81 M CB -1.020 31.599 32.600 0.031 0.000 1.477 81 M HN 0.340 nan 8.290 nan 0.000 0.529 82 R N -0.153 120.362 120.500 0.025 0.000 2.276 82 R HA 0.230 4.452 4.340 -0.197 0.000 0.196 82 R C 0.257 176.570 176.300 0.021 0.000 0.961 82 R CA 0.194 56.306 56.100 0.021 0.000 1.024 82 R CB 0.152 30.463 30.300 0.019 0.000 0.940 82 R HN 0.258 nan 8.270 nan 0.000 0.480 83 L N 1.713 122.951 121.223 0.024 0.000 2.371 83 L HA 0.183 4.405 4.340 -0.197 0.000 0.272 83 L C 0.077 176.962 176.870 0.025 0.000 1.124 83 L CA -0.311 54.543 54.840 0.025 0.000 0.816 83 L CB 1.161 43.236 42.059 0.028 0.000 1.129 83 L HN 0.160 nan 8.230 nan 0.000 0.448 84 E N 1.219 121.433 120.200 0.023 0.000 2.383 84 E HA 0.165 4.397 4.350 -0.197 0.000 0.264 84 E C 0.730 177.346 176.600 0.026 0.000 1.050 84 E CA -0.005 56.409 56.400 0.022 0.000 0.896 84 E CB 1.056 30.767 29.700 0.019 0.000 0.982 84 E HN 0.701 nan 8.360 nan 0.000 0.424 85 A N 3.012 125.848 122.820 0.027 0.000 1.873 85 A HA -0.223 3.979 4.320 -0.197 0.000 0.218 85 A C 2.175 179.776 177.584 0.029 0.000 1.193 85 A CA 1.980 54.036 52.037 0.031 0.000 0.629 85 A CB -0.896 18.122 19.000 0.030 0.000 0.826 85 A HN 0.521 nan 8.150 nan 0.000 0.447 86 V N -0.130 119.798 119.914 0.024 0.000 2.469 86 V HA -0.234 3.768 4.120 -0.197 0.000 0.251 86 V C 2.381 178.489 176.094 0.023 0.000 1.064 86 V CA 3.048 65.361 62.300 0.022 0.000 1.066 86 V CB -0.504 31.330 31.823 0.018 0.000 0.667 86 V HN 0.664 nan 8.190 nan 0.000 0.461 87 E N 0.282 120.496 120.200 0.024 0.000 2.153 87 E HA -0.133 4.099 4.350 -0.197 0.000 0.194 87 E C 1.854 178.470 176.600 0.027 0.000 0.988 87 E CA 1.850 58.265 56.400 0.024 0.000 0.811 87 E CB -0.398 29.316 29.700 0.023 0.000 0.746 87 E HN 0.749 nan 8.360 nan 0.000 0.466 88 I N -0.299 120.289 120.570 0.030 0.000 2.406 88 I HA -0.145 3.907 4.170 -0.197 0.000 0.249 88 I C 2.260 178.395 176.117 0.030 0.000 1.122 88 I CA 0.774 62.094 61.300 0.032 0.000 1.431 88 I CB -0.375 37.648 38.000 0.038 0.000 1.087 88 I HN 0.099 nan 8.210 nan 0.000 0.424 89 A N 1.260 124.096 122.820 0.028 0.000 1.902 89 A HA -0.204 3.998 4.320 -0.197 0.000 0.217 89 A C 2.400 179.998 177.584 0.023 0.000 1.181 89 A CA 1.493 53.544 52.037 0.024 0.000 0.623 89 A CB -0.552 18.461 19.000 0.023 0.000 0.818 89 A HN 0.313 nan 8.150 nan 0.000 0.443 90 R N -1.091 119.424 120.500 0.024 0.000 2.096 90 R HA -0.039 4.183 4.340 -0.197 0.000 0.235 90 R C 2.193 178.511 176.300 0.030 0.000 1.127 90 R CA 1.691 57.807 56.100 0.026 0.000 0.968 90 R CB -0.356 29.959 30.300 0.026 0.000 0.861 90 R HN 0.573 nan 8.270 nan 0.000 0.440 91 M N 0.251 119.869 119.600 0.031 0.000 2.200 91 M HA -0.101 4.261 4.480 -0.197 0.000 0.265 91 M C 2.102 178.422 176.300 0.033 0.000 1.066 91 M CA 1.334 56.655 55.300 0.035 0.000 1.127 91 M CB -0.156 32.464 32.600 0.033 0.000 1.379 91 M HN 0.127 nan 8.290 nan 0.000 0.420 92 L N -0.692 120.548 121.223 0.029 0.000 2.187 92 L HA -0.167 4.055 4.340 -0.197 0.000 0.213 92 L C 2.175 179.063 176.870 0.028 0.000 1.100 92 L CA 0.758 55.613 54.840 0.026 0.000 0.765 92 L CB -0.319 41.752 42.059 0.019 0.000 0.904 92 L HN 0.185 nan 8.230 nan 0.000 0.437 93 V N -1.684 118.246 119.914 0.027 0.000 3.578 93 V HA 0.078 4.080 4.120 -0.197 0.000 0.290 93 V C 0.363 176.474 176.094 0.028 0.000 1.376 93 V CA -0.060 62.258 62.300 0.028 0.000 1.083 93 V CB 0.195 32.029 31.823 0.019 0.000 0.911 93 V HN 0.210 nan 8.190 nan 0.000 0.433 94 D N 1.171 121.587 120.400 0.026 0.000 2.338 94 D HA 0.066 4.588 4.640 -0.197 0.000 0.255 94 D C 1.511 177.796 176.300 -0.024 0.000 1.237 94 D CA -0.131 53.876 54.000 0.011 0.000 0.883 94 D CB 1.004 41.831 40.800 0.045 0.000 1.087 94 D HN 0.538 nan 8.370 nan 0.000 0.485 95 I N 1.660 122.156 120.570 -0.122 0.000 3.010 95 I HA -0.143 3.909 4.170 -0.197 0.000 0.271 95 I C 0.906 176.875 176.117 -0.248 0.000 1.293 95 I CA 0.769 61.947 61.300 -0.204 0.000 1.452 95 I CB -0.183 37.638 38.000 -0.299 0.000 1.082 95 I HN 0.287 nan 8.210 nan 0.000 0.484 96 H N 0.982 120.042 119.070 -0.016 0.000 2.547 96 H HA 0.374 4.938 4.556 0.013 0.000 0.272 96 H C 0.603 175.924 175.328 -0.011 0.000 0.971 96 H CA 0.205 56.242 56.048 -0.019 0.000 1.245 96 H CB 0.345 30.099 29.762 -0.013 0.000 1.440 96 H HN 0.224 nan 8.280 nan 0.000 0.540 97 V N 2.573 122.543 119.914 0.093 0.000 2.509 97 V HA 0.171 4.173 4.120 -0.197 0.000 0.284 97 V C 0.604 176.722 176.094 0.040 0.000 1.047 97 V CA -0.624 61.713 62.300 0.061 0.000 0.952 97 V CB 1.624 33.478 31.823 0.053 0.000 0.988 97 V HN 0.320 nan 8.190 nan 0.000 0.469 98 S N 4.638 120.358 115.700 0.033 0.000 2.654 98 S HA 0.432 4.784 4.470 -0.197 0.000 0.283 98 S C 0.994 175.610 174.600 0.027 0.000 1.180 98 S CA -0.567 57.648 58.200 0.025 0.000 1.021 98 S CB 1.516 64.727 63.200 0.018 0.000 1.018 98 S HN 0.695 nan 8.310 nan 0.000 0.532 99 R N 0.846 121.364 120.500 0.030 0.000 2.112 99 R HA -0.206 4.016 4.340 -0.197 0.000 0.242 99 R C 1.589 177.898 176.300 0.015 0.000 1.137 99 R CA 2.424 58.539 56.100 0.025 0.000 0.944 99 R CB -0.609 29.707 30.300 0.027 0.000 0.857 99 R HN 0.835 nan 8.270 nan 0.000 0.435 100 E N 0.271 120.479 120.200 0.012 0.000 2.153 100 E HA -0.175 4.057 4.350 -0.197 0.000 0.194 100 E C 1.850 178.457 176.600 0.011 0.000 0.988 100 E CA 1.638 58.043 56.400 0.008 0.000 0.811 100 E CB -0.034 29.670 29.700 0.007 0.000 0.746 100 E HN 0.529 nan 8.360 nan 0.000 0.466 101 E N 0.196 120.404 120.200 0.015 0.000 2.051 101 E HA -0.170 4.062 4.350 -0.197 0.000 0.192 101 E C 2.301 178.912 176.600 0.018 0.000 0.991 101 E CA 1.328 57.738 56.400 0.017 0.000 0.799 101 E CB -0.351 29.362 29.700 0.021 0.000 0.748 101 E HN 0.445 nan 8.360 nan 0.000 0.449 102 I N -0.262 120.319 120.570 0.020 0.000 2.394 102 I HA -0.193 3.859 4.170 -0.197 0.000 0.251 102 I C 1.945 178.072 176.117 0.016 0.000 1.136 102 I CA 1.019 62.331 61.300 0.021 0.000 1.425 102 I CB -0.064 37.949 38.000 0.021 0.000 1.079 102 I HN -0.024 nan 8.210 nan 0.000 0.425 103 I N 2.382 122.957 120.570 0.009 0.000 2.163 103 I HA -0.279 3.772 4.170 -0.197 0.000 0.243 103 I C 2.973 179.095 176.117 0.009 0.000 1.085 103 I CA 1.754 63.055 61.300 0.002 0.000 1.347 103 I CB -1.918 36.080 38.000 -0.004 0.000 1.044 103 I HN 0.419 nan 8.210 nan 0.000 0.408 104 A N 0.771 123.598 122.820 0.012 0.000 1.986 104 A HA -0.198 4.004 4.320 -0.197 0.000 0.220 104 A C 2.374 179.972 177.584 0.023 0.000 1.171 104 A CA 1.652 53.698 52.037 0.015 0.000 0.640 104 A CB -0.644 18.364 19.000 0.014 0.000 0.811 104 A HN 0.436 nan 8.150 nan 0.000 0.451 105 I N -0.655 119.931 120.570 0.027 0.000 2.296 105 I HA -0.152 3.900 4.170 -0.197 0.000 0.242 105 I C 2.871 179.018 176.117 0.050 0.000 1.087 105 I CA 1.613 62.935 61.300 0.036 0.000 1.393 105 I CB -0.676 37.344 38.000 0.034 0.000 1.093 105 I HN 0.505 nan 8.210 nan 0.000 0.421 106 T N -1.551 113.031 114.554 0.047 0.000 2.833 106 T HA -0.160 4.072 4.350 -0.197 0.000 0.269 106 T C 1.726 176.475 174.700 0.081 0.000 1.054 106 T CA 1.697 63.835 62.100 0.064 0.000 1.135 106 T CB -1.070 67.817 68.868 0.032 0.000 0.869 106 T HN 0.451 nan 8.240 nan 0.000 0.466 107 T N -1.082 113.501 114.554 0.049 0.000 3.160 107 T HA 0.483 4.715 4.350 -0.197 0.000 0.257 107 T C 1.599 176.357 174.700 0.095 0.000 1.147 107 T CA 0.396 62.528 62.100 0.054 0.000 1.064 107 T CB -0.276 68.603 68.868 0.018 0.000 0.949 107 T HN 0.544 nan 8.240 nan 0.000 0.526 108 A N 0.860 123.737 122.820 0.095 0.000 2.508 108 A HA 0.622 4.824 4.320 -0.197 0.000 0.257 108 A C 0.828 178.471 177.584 0.099 0.000 1.226 108 A CA -0.716 51.372 52.037 0.086 0.000 0.947 108 A CB -0.166 18.867 19.000 0.055 0.000 1.079 108 A HN 0.754 nan 8.150 nan 0.000 0.531 109 I N -2.902 117.756 120.570 0.147 0.000 3.619 109 I HA 0.751 4.803 4.170 -0.197 0.000 0.284 109 I C 0.278 176.458 176.117 0.105 0.000 1.240 109 I CA -0.597 60.779 61.300 0.127 0.000 1.016 109 I CB 1.395 39.477 38.000 0.137 0.000 1.374 109 I HN 0.050 nan 8.210 nan 0.000 0.553 110 T N -2.874 111.672 114.554 -0.013 0.000 2.938 110 T HA 0.523 4.755 4.350 -0.197 0.000 0.285 110 T C -2.252 172.169 174.700 -0.465 0.000 1.028 110 T CA -1.845 60.088 62.100 -0.279 0.000 1.005 110 T CB 1.527 70.304 68.868 -0.151 0.000 1.157 110 T HN 0.376 nan 8.240 nan 0.000 0.550 111 P HA 0.038 nan 4.420 nan 0.000 0.217 111 P C 1.510 178.850 177.300 0.066 0.000 1.150 111 P CA 1.320 64.145 63.100 -0.458 0.000 0.832 111 P CB -0.229 31.220 31.700 -0.419 0.000 0.787 112 A N -0.707 122.184 122.820 0.120 0.000 1.929 112 A HA -0.157 4.045 4.320 -0.197 0.000 0.216 112 A C 2.225 179.861 177.584 0.087 0.000 1.176 112 A CA 1.648 53.770 52.037 0.142 0.000 0.628 112 A CB -0.919 18.102 19.000 0.035 0.000 0.816 112 A HN 0.010 nan 8.150 nan 0.000 0.444 113 K N 0.352 120.787 120.400 0.059 0.000 2.026 113 K HA 0.022 4.224 4.320 -0.197 0.000 0.208 113 K C 2.064 178.727 176.600 0.105 0.000 1.048 113 K CA 1.576 57.905 56.287 0.069 0.000 0.929 113 K CB -0.615 31.923 32.500 0.064 0.000 0.713 113 K HN 0.308 nan 8.250 nan 0.000 0.439 114 A N 0.061 122.978 122.820 0.162 0.000 1.892 114 A HA -0.170 4.032 4.320 -0.197 0.000 0.218 114 A C 2.388 180.059 177.584 0.145 0.000 1.188 114 A CA 2.102 54.256 52.037 0.195 0.000 0.631 114 A CB -0.982 18.230 19.000 0.353 0.000 0.822 114 A HN 0.148 nan 8.150 nan 0.000 0.447 115 V N -0.055 119.953 119.914 0.157 0.000 2.358 115 V HA -0.256 3.745 4.120 -0.197 0.000 0.246 115 V C 2.399 178.547 176.094 0.090 0.000 1.047 115 V CA 2.354 64.733 62.300 0.132 0.000 1.035 115 V CB -0.754 31.180 31.823 0.185 0.000 0.658 115 V HN 0.678 nan 8.190 nan 0.000 0.452 116 E N -0.516 119.731 120.200 0.079 0.000 2.209 116 E HA -0.182 4.050 4.350 -0.197 0.000 0.196 116 E C 2.154 178.782 176.600 0.047 0.000 0.993 116 E CA 1.310 57.740 56.400 0.051 0.000 0.819 116 E CB -0.135 29.588 29.700 0.039 0.000 0.745 116 E HN 0.459 nan 8.360 nan 0.000 0.477 117 V N 1.006 120.955 119.914 0.057 0.000 2.379 117 V HA -0.245 3.757 4.120 -0.197 0.000 0.245 117 V C 2.190 178.308 176.094 0.040 0.000 1.044 117 V CA 1.281 63.609 62.300 0.048 0.000 1.036 117 V CB -0.268 31.589 31.823 0.055 0.000 0.664 117 V HN 0.352 nan 8.190 nan 0.000 0.453 118 M N -0.007 119.620 119.600 0.045 0.000 2.213 118 M HA -0.101 4.260 4.480 -0.197 0.000 0.263 118 M C 2.389 178.706 176.300 0.028 0.000 1.062 118 M CA 1.976 57.296 55.300 0.034 0.000 1.105 118 M CB -1.465 31.159 32.600 0.039 0.000 1.385 118 M HN 0.401 nan 8.290 nan 0.000 0.417 119 A N -0.082 122.757 122.820 0.032 0.000 2.076 119 A HA -0.152 4.050 4.320 -0.197 0.000 0.220 119 A C 1.914 179.510 177.584 0.019 0.000 1.160 119 A CA 1.172 53.223 52.037 0.025 0.000 0.653 119 A CB -0.453 18.561 19.000 0.024 0.000 0.801 119 A HN 0.537 nan 8.150 nan 0.000 0.455 120 Q N -1.010 118.803 119.800 0.020 0.000 2.280 120 Q HA 0.281 4.503 4.340 -0.197 0.000 0.202 120 Q C -0.311 175.698 176.000 0.015 0.000 0.903 120 Q CA 0.362 56.175 55.803 0.017 0.000 0.948 120 Q CB 0.046 28.796 28.738 0.019 0.000 1.058 120 Q HN 0.716 nan 8.270 nan 0.000 0.493 121 M N 1.164 120.772 119.600 0.013 0.000 2.518 121 M HA 0.263 4.624 4.480 -0.197 0.000 0.300 121 M C -0.435 175.869 176.300 0.007 0.000 1.175 121 M CA -1.024 54.282 55.300 0.010 0.000 0.890 121 M CB 1.943 34.548 32.600 0.008 0.000 1.710 121 M HN -0.067 nan 8.290 nan 0.000 0.453 122 N N 0.752 119.454 118.700 0.004 0.000 2.447 122 N HA 0.366 4.988 4.740 -0.197 0.000 0.271 122 N C 0.721 176.229 175.510 -0.002 0.000 1.226 122 N CA -0.882 52.169 53.050 0.003 0.000 0.980 122 N CB 0.285 38.775 38.487 0.004 0.000 1.206 122 N HN 0.544 nan 8.380 nan 0.000 0.558 123 V N -2.517 117.395 119.914 -0.004 0.000 2.407 123 V HA -0.160 3.842 4.120 -0.197 0.000 0.248 123 V C 1.769 177.853 176.094 -0.016 0.000 1.055 123 V CA 1.342 63.636 62.300 -0.011 0.000 1.049 123 V CB -1.014 30.803 31.823 -0.010 0.000 0.662 123 V HN 0.454 nan 8.190 nan 0.000 0.455 124 V N 0.897 120.804 119.914 -0.012 0.000 2.332 124 V HA -0.273 3.729 4.120 -0.197 0.000 0.248 124 V C 2.772 178.856 176.094 -0.018 0.000 1.055 124 V CA 2.601 64.892 62.300 -0.015 0.000 1.038 124 V CB -0.844 30.973 31.823 -0.009 0.000 0.651 124 V HN 0.626 nan 8.190 nan 0.000 0.450 125 E N -0.461 119.732 120.200 -0.011 0.000 2.047 125 E HA -0.205 4.027 4.350 -0.197 0.000 0.191 125 E C 2.257 178.847 176.600 -0.017 0.000 0.987 125 E CA 1.465 57.859 56.400 -0.009 0.000 0.799 125 E CB -0.237 29.463 29.700 -0.001 0.000 0.752 125 E HN 0.528 nan 8.360 nan 0.000 0.449 126 M N -0.071 119.518 119.600 -0.018 0.000 2.108 126 M HA -0.195 4.167 4.480 -0.197 0.000 0.261 126 M C 2.377 178.651 176.300 -0.042 0.000 1.066 126 M CA 1.448 56.733 55.300 -0.025 0.000 1.107 126 M CB -0.216 32.370 32.600 -0.023 0.000 1.356 126 M HN 0.177 nan 8.290 nan 0.000 0.406 127 M N -0.701 118.871 119.600 -0.047 0.000 2.086 127 M HA -0.226 4.136 4.480 -0.197 0.000 0.261 127 M C 2.407 178.653 176.300 -0.089 0.000 1.067 127 M CA 1.542 56.802 55.300 -0.067 0.000 1.116 127 M CB -0.360 32.204 32.600 -0.060 0.000 1.348 127 M HN 0.282 nan 8.290 nan 0.000 0.407 128 M N 0.749 120.307 119.600 -0.071 0.000 2.073 128 M HA -0.183 4.179 4.480 -0.197 0.000 0.258 128 M C 2.156 178.402 176.300 -0.089 0.000 1.070 128 M CA 2.406 57.659 55.300 -0.078 0.000 1.103 128 M CB -0.689 31.895 32.600 -0.027 0.000 1.321 128 M HN 0.232 nan 8.290 nan 0.000 0.405 129 A N -0.372 122.419 122.820 -0.049 0.000 1.902 129 A HA -0.137 4.064 4.320 -0.197 0.000 0.217 129 A C 2.146 179.692 177.584 -0.063 0.000 1.181 129 A CA 1.831 53.847 52.037 -0.034 0.000 0.623 129 A CB -1.242 17.748 19.000 -0.016 0.000 0.818 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 L N 0.717 121.893 121.223 -0.079 0.000 2.043 130 L HA -0.257 3.965 4.340 -0.197 0.000 0.212 130 L C 2.746 179.539 176.870 -0.128 0.000 1.075 130 L CA 2.739 57.526 54.840 -0.089 0.000 0.752 130 L CB -0.802 41.206 42.059 -0.086 0.000 0.891 130 L HN 0.734 nan 8.230 nan 0.000 0.432 131 Q N -0.980 118.699 119.800 -0.203 0.000 2.508 131 Q HA -0.244 3.977 4.340 -0.197 0.000 0.214 131 Q C 1.939 177.755 176.000 -0.306 0.000 0.979 131 Q CA 1.764 57.386 55.803 -0.303 0.000 0.911 131 Q CB -0.269 28.183 28.738 -0.476 0.000 0.969 131 Q HN 0.602 nan 8.270 nan 0.000 0.504 132 K N -0.461 119.838 120.400 -0.168 0.000 2.329 132 K HA 0.108 4.310 4.320 -0.197 0.000 0.198 132 K C 1.658 178.268 176.600 0.017 0.000 1.085 132 K CA 0.144 56.443 56.287 0.020 0.000 0.961 132 K CB 0.372 32.967 32.500 0.159 0.000 0.971 132 K HN 0.132 nan 8.250 nan 0.000 0.502 133 M N 1.595 121.183 119.600 -0.019 0.000 2.492 133 M HA 0.054 4.416 4.480 -0.197 0.000 0.262 133 M C 0.655 176.934 176.300 -0.034 0.000 1.090 133 M CA 0.436 55.725 55.300 -0.019 0.000 1.110 133 M CB -0.872 31.713 32.600 -0.025 0.000 1.407 133 M HN 0.073 nan 8.290 nan 0.000 0.470 134 R N 1.046 121.515 120.500 -0.051 0.000 2.583 134 R HA 0.116 4.338 4.340 -0.197 0.000 0.274 134 R C 1.034 177.302 176.300 -0.053 0.000 0.998 134 R CA 0.502 56.564 56.100 -0.063 0.000 1.081 134 R CB 0.627 30.873 30.300 -0.090 0.000 0.940 134 R HN 0.198 nan 8.270 nan 0.000 0.413 135 A N 5.678 128.465 122.820 -0.055 0.000 1.825 135 A HA -0.093 4.109 4.320 -0.197 0.000 0.214 135 A C 1.125 178.673 177.584 -0.060 0.000 1.206 135 A CA 0.918 52.926 52.037 -0.048 0.000 0.609 135 A CB -0.322 18.652 19.000 -0.042 0.000 0.851 135 A HN 0.795 nan 8.150 nan 0.000 0.445 136 R N -0.387 120.059 120.500 -0.090 0.000 2.543 136 R HA 0.208 4.430 4.340 -0.197 0.000 0.277 136 R C 1.257 177.476 176.300 -0.135 0.000 1.074 136 R CA -0.134 55.898 56.100 -0.114 0.000 1.076 136 R CB 0.416 30.620 30.300 -0.160 0.000 0.993 136 R HN 0.506 nan 8.270 nan 0.000 0.459 137 R N 1.024 121.454 120.500 -0.117 0.000 2.090 137 R HA -0.022 4.200 4.340 -0.197 0.000 0.228 137 R C -0.171 175.943 176.300 -0.311 0.000 1.110 137 R CA 1.163 57.194 56.100 -0.114 0.000 0.973 137 R CB 0.267 30.555 30.300 -0.020 0.000 0.869 137 R HN 0.481 nan 8.270 nan 0.000 0.440 138 T N 2.985 117.315 114.554 -0.373 0.000 2.743 138 T HA 0.342 4.574 4.350 -0.197 0.000 0.292 138 T C -2.524 171.876 174.700 -0.500 0.000 0.972 138 T CA -1.512 60.204 62.100 -0.639 0.000 0.967 138 T CB 1.854 70.482 68.868 -0.400 0.000 0.926 138 T HN 0.041 nan 8.240 nan 0.000 0.459 139 P HA 0.262 nan 4.420 nan 0.000 0.268 139 P C -0.234 176.875 177.300 -0.320 0.000 1.205 139 P CA -0.009 62.877 63.100 -0.356 0.000 0.771 139 P CB 0.777 32.321 31.700 -0.260 0.000 0.858 140 S N 1.913 117.387 115.700 -0.376 0.000 2.855 140 S HA 0.619 4.971 4.470 -0.197 0.000 0.308 140 S C -0.989 173.528 174.600 -0.138 0.000 1.077 140 S CA -0.586 57.405 58.200 -0.347 0.000 0.896 140 S CB 0.687 63.513 63.200 -0.624 0.000 1.339 140 S HN 0.525 nan 8.310 nan 0.000 0.602 141 N N 0.035 118.773 118.700 0.062 0.000 2.555 141 N HA 0.297 4.919 4.740 -0.197 0.000 0.265 141 N C -2.188 173.685 175.510 0.606 0.000 1.135 141 N CA -0.413 52.847 53.050 0.350 0.000 0.925 141 N CB 1.813 40.366 38.487 0.111 0.000 1.662 141 N HN 0.578 nan 8.380 nan 0.000 0.489 142 Q N 2.163 122.315 119.800 0.587 0.000 2.353 142 Q HA 0.709 4.931 4.340 -0.197 0.000 0.268 142 Q C -1.160 174.847 176.000 0.012 0.000 1.045 142 Q CA -0.728 55.263 55.803 0.313 0.000 0.811 142 Q CB 1.380 30.160 28.738 0.070 0.000 1.305 142 Q HN 0.777 nan 8.270 nan 0.000 0.447 143 C N 0.816 119.860 119.300 -0.427 0.000 2.771 143 C HA 0.695 5.037 4.460 -0.197 0.000 0.333 143 C C -0.473 174.331 174.990 -0.311 0.000 1.267 143 C CA -0.730 57.806 59.018 -0.804 0.000 1.721 143 C CB 0.870 27.467 27.740 -1.905 0.000 2.222 143 C HN 1.028 nan 8.230 nan 0.000 0.485 144 H N -0.477 118.432 119.070 -0.270 0.000 2.458 144 H HA 0.660 5.098 4.556 -0.196 0.000 0.330 144 H C -0.846 174.441 175.328 -0.068 0.000 1.111 144 H CA -0.634 55.347 56.048 -0.111 0.000 1.245 144 H CB 1.756 31.490 29.762 -0.047 0.000 1.456 144 H HN 0.566 nan 8.280 nan 0.000 0.488 145 V N 3.714 123.698 119.914 0.117 0.000 2.419 145 V HA 0.315 4.317 4.120 -0.197 0.000 0.287 145 V C -0.150 175.965 176.094 0.035 0.000 1.017 145 V CA -0.459 61.866 62.300 0.042 0.000 0.844 145 V CB 1.285 33.117 31.823 0.015 0.000 1.011 145 V HN 1.036 nan 8.190 nan 0.000 0.429 146 T N 1.671 116.224 114.554 -0.002 0.000 2.711 146 T HA 0.651 4.883 4.350 -0.197 0.000 0.302 146 T C -1.330 173.318 174.700 -0.087 0.000 1.373 146 T CA -0.840 61.228 62.100 -0.052 0.000 1.000 146 T CB 2.559 71.381 68.868 -0.077 0.000 1.483 146 T HN 0.784 nan 8.240 nan 0.000 0.499 147 N N -0.138 118.498 118.700 -0.107 0.000 2.935 147 N HA 0.181 4.803 4.740 -0.197 0.000 0.248 147 N C 0.058 175.515 175.510 -0.088 0.000 1.276 147 N CA -0.885 52.102 53.050 -0.104 0.000 0.906 147 N CB 1.586 40.016 38.487 -0.095 0.000 1.564 147 N HN 0.427 nan 8.380 nan 0.000 0.500 148 L N 0.814 122.013 121.223 -0.039 0.000 2.137 148 L HA -0.101 4.121 4.340 -0.197 0.000 0.213 148 L C 1.487 178.335 176.870 -0.038 0.000 1.085 148 L CA 1.916 56.749 54.840 -0.012 0.000 0.760 148 L CB -0.488 41.608 42.059 0.062 0.000 0.893 148 L HN 0.590 nan 8.230 nan 0.000 0.434 149 K N -0.239 120.129 120.400 -0.054 0.000 2.446 149 K HA 0.107 4.309 4.320 -0.197 0.000 0.203 149 K C -0.006 176.460 176.600 -0.223 0.000 1.027 149 K CA -0.028 56.210 56.287 -0.081 0.000 1.166 149 K CB -0.389 32.090 32.500 -0.036 0.000 0.869 149 K HN 0.240 nan 8.250 nan 0.000 0.504 150 D N 1.494 121.736 120.400 -0.265 0.000 2.782 150 D HA -0.225 4.297 4.640 -0.197 0.000 0.231 150 D C -0.089 175.909 176.300 -0.503 0.000 1.163 150 D CA 0.629 54.362 54.000 -0.445 0.000 0.680 150 D CB -1.007 39.342 40.800 -0.751 0.000 1.062 150 D HN 0.265 nan 8.370 nan 0.000 0.425 151 N N 1.096 119.644 118.700 -0.253 0.000 2.431 151 N HA 0.021 4.643 4.740 -0.197 0.000 0.265 151 N C -1.034 174.414 175.510 -0.105 0.000 1.184 151 N CA -1.168 51.794 53.050 -0.146 0.000 0.943 151 N CB 1.343 39.781 38.487 -0.080 0.000 1.080 151 N HN 0.028 nan 8.380 nan 0.000 0.477 152 P HA -0.115 nan 4.420 nan 0.000 0.217 152 P C 1.385 178.594 177.300 -0.151 0.000 1.151 152 P CA 0.811 63.870 63.100 -0.068 0.000 0.828 152 P CB 0.386 32.063 31.700 -0.039 0.000 0.788 153 V N 0.903 120.706 119.914 -0.185 0.000 2.343 153 V HA -0.223 3.779 4.120 -0.197 0.000 0.247 153 V C 2.962 178.989 176.094 -0.113 0.000 1.051 153 V CA 1.946 64.139 62.300 -0.179 0.000 1.036 153 V CB -1.512 30.218 31.823 -0.154 0.000 0.654 153 V HN 0.176 nan 8.190 nan 0.000 0.451 154 Q N -0.612 119.137 119.800 -0.085 0.000 2.245 154 Q HA -0.071 4.151 4.340 -0.197 0.000 0.201 154 Q C 2.238 178.202 176.000 -0.061 0.000 0.955 154 Q CA 1.154 56.919 55.803 -0.062 0.000 0.870 154 Q CB 0.026 28.733 28.738 -0.051 0.000 0.945 154 Q HN 0.645 nan 8.270 nan 0.000 0.461 155 I N 0.417 120.949 120.570 -0.064 0.000 2.163 155 I HA -0.243 3.809 4.170 -0.197 0.000 0.240 155 I C 2.426 178.519 176.117 -0.041 0.000 1.081 155 I CA 0.949 62.221 61.300 -0.046 0.000 1.353 155 I CB -0.410 37.569 38.000 -0.035 0.000 1.054 155 I HN 0.211 nan 8.210 nan 0.000 0.407 156 A N 0.917 123.703 122.820 -0.057 0.000 1.873 156 A HA -0.265 3.937 4.320 -0.197 0.000 0.218 156 A C 2.538 180.088 177.584 -0.056 0.000 1.193 156 A CA 2.245 54.246 52.037 -0.060 0.000 0.629 156 A CB -1.041 17.902 19.000 -0.095 0.000 0.826 156 A HN 0.456 nan 8.150 nan 0.000 0.447 157 A N -0.041 122.740 122.820 -0.065 0.000 1.859 157 A HA -0.264 3.938 4.320 -0.197 0.000 0.217 157 A C 1.855 179.417 177.584 -0.036 0.000 1.198 157 A CA 2.020 54.023 52.037 -0.057 0.000 0.629 157 A CB -0.870 18.094 19.000 -0.060 0.000 0.830 157 A HN 0.517 nan 8.150 nan 0.000 0.446 158 D N -0.099 120.285 120.400 -0.027 0.000 2.133 158 D HA -0.135 4.387 4.640 -0.197 0.000 0.195 158 D C 2.215 178.516 176.300 0.001 0.000 0.997 158 D CA 1.644 55.639 54.000 -0.007 0.000 0.840 158 D CB -0.440 40.352 40.800 -0.014 0.000 0.947 158 D HN 0.449 nan 8.370 nan 0.000 0.452 159 A N 0.990 123.807 122.820 -0.005 0.000 1.978 159 A HA -0.073 4.129 4.320 -0.197 0.000 0.220 159 A C 2.305 179.895 177.584 0.010 0.000 1.170 159 A CA 2.122 54.163 52.037 0.007 0.000 0.636 159 A CB -0.451 18.554 19.000 0.009 0.000 0.810 159 A HN 0.263 nan 8.150 nan 0.000 0.448 160 A N -0.404 122.412 122.820 -0.007 0.000 1.872 160 A HA -0.112 4.090 4.320 -0.197 0.000 0.214 160 A C 2.026 179.601 177.584 -0.014 0.000 1.187 160 A CA 1.587 53.617 52.037 -0.012 0.000 0.614 160 A CB -0.497 18.486 19.000 -0.029 0.000 0.826 160 A HN 0.640 nan 8.150 nan 0.000 0.442 161 E N -0.025 120.166 120.200 -0.016 0.000 2.153 161 E HA -0.097 4.135 4.350 -0.197 0.000 0.194 161 E C 2.003 178.590 176.600 -0.022 0.000 0.988 161 E CA 0.942 57.325 56.400 -0.029 0.000 0.811 161 E CB -0.213 29.478 29.700 -0.015 0.000 0.746 161 E HN 0.527 nan 8.360 nan 0.000 0.466 162 A N 0.683 123.529 122.820 0.043 0.000 1.898 162 A HA -0.029 4.172 4.320 -0.197 0.000 0.216 162 A C 2.407 180.103 177.584 0.187 0.000 1.181 162 A CA 1.451 53.588 52.037 0.166 0.000 0.620 162 A CB -1.029 18.032 19.000 0.102 0.000 0.819 162 A HN 0.433 nan 8.150 nan 0.000 0.442 163 G N -0.429 108.422 108.800 0.084 0.000 2.408 163 G HA2 -0.171 3.671 3.960 -0.197 0.000 0.217 163 G HA3 -0.171 3.671 3.960 -0.197 0.000 0.217 163 G C 1.518 176.403 174.900 -0.024 0.000 1.150 163 G CA 0.999 46.126 45.100 0.046 0.000 0.776 163 G HN 0.467 nan 8.290 nan 0.000 0.542 164 I N -0.320 120.220 120.570 -0.050 0.000 2.761 164 I HA 0.033 4.085 4.170 -0.197 0.000 0.261 164 I C 2.812 178.843 176.117 -0.143 0.000 1.198 164 I CA 0.319 61.567 61.300 -0.085 0.000 1.482 164 I CB 0.077 38.032 38.000 -0.076 0.000 1.100 164 I HN 0.084 nan 8.210 nan 0.000 0.445 165 R N 0.120 120.507 120.500 -0.188 0.000 2.153 165 R HA 0.021 4.243 4.340 -0.197 0.000 0.218 165 R C 1.477 177.549 176.300 -0.382 0.000 1.072 165 R CA 1.043 56.942 56.100 -0.335 0.000 0.990 165 R CB 0.075 30.075 30.300 -0.500 0.000 0.889 165 R HN 0.534 nan 8.270 nan 0.000 0.452 166 G N -0.940 107.676 108.800 -0.307 0.000 2.551 166 G HA2 -0.177 3.665 3.960 -0.197 0.000 0.186 166 G HA3 -0.177 3.665 3.960 -0.197 0.000 0.186 166 G C -0.045 174.689 174.900 -0.277 0.000 1.002 166 G CA -0.774 44.139 45.100 -0.313 0.000 0.723 166 G HN 0.074 nan 8.290 nan 0.000 0.481 167 F N 2.520 122.407 119.950 -0.105 0.000 2.607 167 F HA 0.361 4.770 4.527 -0.197 0.000 0.374 167 F C 1.865 177.654 175.800 -0.018 0.000 1.104 167 F CA 1.083 59.052 58.000 -0.051 0.000 1.296 167 F CB 1.275 40.246 39.000 -0.049 0.000 1.085 167 F HN 0.162 nan 8.300 nan 0.000 0.584 168 S N -0.478 115.351 115.700 0.215 0.000 2.512 168 S HA 0.233 4.585 4.470 -0.197 0.000 0.216 168 S C 0.159 174.843 174.600 0.140 0.000 1.006 168 S CA -0.324 57.954 58.200 0.130 0.000 0.915 168 S CB 0.009 63.262 63.200 0.088 0.000 0.824 168 S HN 0.673 nan 8.310 nan 0.000 0.497 169 E N 0.884 121.203 120.200 0.198 0.000 2.234 169 E HA 0.446 4.677 4.350 -0.197 0.000 0.266 169 E C -1.338 175.339 176.600 0.127 0.000 0.877 169 E CA -0.422 56.029 56.400 0.085 0.000 0.758 169 E CB 1.885 31.541 29.700 -0.073 0.000 1.170 169 E HN 0.326 nan 8.360 nan 0.000 0.415 170 Q N 1.810 121.707 119.800 0.161 0.000 2.337 170 Q HA 0.344 4.566 4.340 -0.197 0.000 0.270 170 Q C -1.171 174.921 176.000 0.154 0.000 1.043 170 Q CA -0.557 55.308 55.803 0.103 0.000 0.794 170 Q CB 2.986 31.770 28.738 0.076 0.000 1.281 170 Q HN 0.422 nan 8.270 nan 0.000 0.446 171 E N 1.595 121.861 120.200 0.111 0.000 2.222 171 E HA 0.493 4.724 4.350 -0.197 0.000 0.267 171 E C -1.441 175.256 176.600 0.160 0.000 0.884 171 E CA -0.257 56.212 56.400 0.116 0.000 0.764 171 E CB 2.122 31.879 29.700 0.095 0.000 1.169 171 E HN 0.489 nan 8.360 nan 0.000 0.413 172 T N 1.701 116.338 114.554 0.139 0.000 2.907 172 T HA 0.633 4.865 4.350 -0.197 0.000 0.290 172 T C -0.957 173.776 174.700 0.056 0.000 1.066 172 T CA -0.173 61.992 62.100 0.109 0.000 1.012 172 T CB 2.009 70.905 68.868 0.047 0.000 1.184 172 T HN 0.484 nan 8.240 nan 0.000 0.522 173 T N -0.023 114.465 114.554 -0.109 0.000 2.693 173 T HA 0.639 4.871 4.350 -0.197 0.000 0.304 173 T C -1.754 172.812 174.700 -0.223 0.000 1.471 173 T CA -0.049 61.904 62.100 -0.244 0.000 0.993 173 T CB 0.925 69.387 68.868 -0.677 0.000 1.554 173 T HN 1.044 nan 8.240 nan 0.000 0.496 174 V N -0.420 119.372 119.914 -0.203 0.000 3.007 174 V HA 0.899 4.901 4.120 -0.197 0.000 0.311 174 V C 1.033 177.054 176.094 -0.122 0.000 1.120 174 V CA 0.046 62.268 62.300 -0.131 0.000 0.980 174 V CB 1.363 33.171 31.823 -0.025 0.000 1.033 174 V HN 1.014 nan 8.190 nan 0.000 0.429 175 G N 1.727 110.473 108.800 -0.090 0.000 2.408 175 G HA2 0.193 4.035 3.960 -0.197 0.000 0.215 175 G HA3 0.193 4.035 3.960 -0.197 0.000 0.215 175 G C 0.487 175.380 174.900 -0.011 0.000 1.156 175 G CA 0.365 45.428 45.100 -0.061 0.000 0.793 175 G HN 0.669 nan 8.290 nan 0.000 0.535 176 I N 1.088 121.686 120.570 0.046 0.000 2.354 176 I HA 0.366 4.418 4.170 -0.197 0.000 0.286 176 I C 1.510 177.667 176.117 0.068 0.000 1.007 176 I CA -0.750 60.594 61.300 0.073 0.000 1.167 176 I CB 1.917 40.005 38.000 0.147 0.000 1.320 176 I HN 0.114 nan 8.210 nan 0.000 0.458 177 A N 6.577 129.406 122.820 0.016 0.000 1.894 177 A HA -0.272 3.930 4.320 -0.197 0.000 0.220 177 A C 2.195 179.783 177.584 0.008 0.000 1.237 177 A CA 1.960 54.000 52.037 0.005 0.000 0.660 177 A CB -0.563 18.430 19.000 -0.012 0.000 0.835 177 A HN 0.776 nan 8.150 nan 0.000 0.461 178 R N -2.439 118.041 120.500 -0.033 0.000 2.332 178 R HA -0.184 4.038 4.340 -0.197 0.000 0.239 178 R C 1.501 177.721 176.300 -0.133 0.000 1.160 178 R CA 1.391 57.431 56.100 -0.099 0.000 1.020 178 R CB -0.400 29.802 30.300 -0.163 0.000 0.859 178 R HN 0.707 nan 8.270 nan 0.000 0.478 179 Y N -0.090 120.155 120.300 -0.092 0.000 2.523 179 Y HA 0.092 4.524 4.550 -0.197 0.000 0.279 179 Y C 2.104 178.002 175.900 -0.004 0.000 1.139 179 Y CA -0.024 58.024 58.100 -0.087 0.000 1.296 179 Y CB -0.201 38.236 38.460 -0.038 0.000 1.045 179 Y HN 0.066 nan 8.280 nan 0.000 0.538 180 A N 1.243 124.155 122.820 0.153 0.000 1.873 180 A HA -0.293 3.909 4.320 -0.197 0.000 0.219 180 A C 0.109 177.792 177.584 0.165 0.000 1.269 180 A CA 2.449 54.559 52.037 0.121 0.000 0.671 180 A CB -1.964 17.074 19.000 0.063 0.000 0.842 180 A HN 0.297 nan 8.150 nan 0.000 0.460 181 P HA -0.209 nan 4.420 nan 0.000 0.219 181 P C 1.264 178.766 177.300 0.336 0.000 1.161 181 P CA 1.744 64.958 63.100 0.190 0.000 0.909 181 P CB -0.223 31.565 31.700 0.146 0.000 0.793 182 F N -0.281 119.753 119.950 0.141 0.000 2.069 182 F HA -0.175 4.233 4.527 -0.197 0.000 0.298 182 F C 2.204 178.109 175.800 0.175 0.000 1.113 182 F CA 1.183 59.311 58.000 0.212 0.000 1.214 182 F CB -1.691 37.545 39.000 0.394 0.000 0.978 182 F HN 0.001 nan 8.300 nan 0.000 0.474 183 N N -0.196 118.712 118.700 0.347 0.000 2.104 183 N HA -0.197 4.425 4.740 -0.197 0.000 0.190 183 N C 1.946 177.530 175.510 0.124 0.000 1.024 183 N CA 1.079 54.228 53.050 0.166 0.000 0.853 183 N CB -0.302 38.242 38.487 0.094 0.000 1.008 183 N HN 0.238 nan 8.380 nan 0.000 0.424 184 A N 1.579 124.477 122.820 0.130 0.000 1.933 184 A HA -0.111 4.091 4.320 -0.197 0.000 0.218 184 A C 2.193 179.834 177.584 0.095 0.000 1.175 184 A CA 0.875 52.972 52.037 0.100 0.000 0.628 184 A CB -0.639 18.418 19.000 0.096 0.000 0.814 184 A HN 0.266 nan 8.150 nan 0.000 0.444 185 L N -0.780 120.509 121.223 0.109 0.000 1.988 185 L HA -0.149 4.073 4.340 -0.197 0.000 0.207 185 L C 2.967 179.875 176.870 0.064 0.000 1.071 185 L CA 1.424 56.312 54.840 0.079 0.000 0.744 185 L CB -0.418 41.680 42.059 0.066 0.000 0.893 185 L HN 0.399 nan 8.230 nan 0.000 0.433 186 A N -0.496 122.366 122.820 0.070 0.000 1.933 186 A HA -0.253 3.949 4.320 -0.197 0.000 0.218 186 A C 2.126 179.721 177.584 0.019 0.000 1.175 186 A CA 1.853 53.906 52.037 0.027 0.000 0.628 186 A CB -0.842 18.162 19.000 0.006 0.000 0.814 186 A HN 0.458 nan 8.150 nan 0.000 0.444 187 L N -0.845 120.402 121.223 0.040 0.000 2.046 187 L HA -0.126 4.096 4.340 -0.197 0.000 0.208 187 L C 2.241 179.142 176.870 0.053 0.000 1.077 187 L CA 2.001 56.868 54.840 0.044 0.000 0.747 187 L CB -0.564 41.531 42.059 0.060 0.000 0.896 187 L HN 0.364 nan 8.230 nan 0.000 0.432 188 L N -1.391 119.868 121.223 0.061 0.000 1.994 188 L HA -0.142 4.080 4.340 -0.197 0.000 0.208 188 L C 2.392 179.289 176.870 0.045 0.000 1.071 188 L CA 1.857 56.736 54.840 0.066 0.000 0.745 188 L CB -0.735 41.365 42.059 0.068 0.000 0.892 188 L HN 0.099 nan 8.230 nan 0.000 0.431 189 V N 0.095 120.022 119.914 0.021 0.000 2.261 189 V HA -0.226 3.776 4.120 -0.197 0.000 0.246 189 V C 2.604 178.685 176.094 -0.021 0.000 1.047 189 V CA 1.916 64.209 62.300 -0.011 0.000 1.015 189 V CB -1.610 30.188 31.823 -0.042 0.000 0.642 189 V HN 0.637 nan 8.190 nan 0.000 0.446 190 G N 0.237 109.024 108.800 -0.022 0.000 2.446 190 G HA2 -0.320 3.522 3.960 -0.197 0.000 0.217 190 G HA3 -0.320 3.522 3.960 -0.197 0.000 0.217 190 G C 1.884 176.785 174.900 0.001 0.000 1.168 190 G CA 1.600 46.685 45.100 -0.025 0.000 0.771 190 G HN 0.647 nan 8.290 nan 0.000 0.551 191 S N 0.152 115.867 115.700 0.025 0.000 2.374 191 S HA -0.194 4.158 4.470 -0.197 0.000 0.227 191 S C 2.138 176.764 174.600 0.043 0.000 1.037 191 S CA 1.759 59.985 58.200 0.043 0.000 1.024 191 S CB -0.355 62.886 63.200 0.068 0.000 0.861 191 S HN 0.332 nan 8.310 nan 0.000 0.456 192 Q N 0.132 119.965 119.800 0.055 0.000 2.369 192 Q HA 0.160 4.382 4.340 -0.197 0.000 0.206 192 Q C 2.372 178.404 176.000 0.053 0.000 0.963 192 Q CA 0.658 56.508 55.803 0.078 0.000 0.894 192 Q CB -1.161 27.645 28.738 0.114 0.000 0.965 192 Q HN 0.697 nan 8.270 nan 0.000 0.475 193 C N -0.324 118.989 119.300 0.022 0.000 2.466 193 C HA 0.015 4.357 4.460 -0.197 0.000 0.278 193 C C 2.605 177.600 174.990 0.008 0.000 1.288 193 C CA 0.893 59.917 59.018 0.011 0.000 1.722 193 C CB -1.027 26.700 27.740 -0.023 0.000 2.017 193 C HN 0.663 nan 8.230 nan 0.000 0.488 194 G N -1.065 107.735 108.800 0.000 0.000 2.404 194 G HA2 -0.006 3.836 3.960 -0.197 0.000 0.213 194 G HA3 -0.006 3.836 3.960 -0.197 0.000 0.213 194 G C 0.900 175.790 174.900 -0.017 0.000 1.189 194 G CA 0.474 45.568 45.100 -0.010 0.000 0.796 194 G HN 0.391 nan 8.290 nan 0.000 0.532 195 R N 0.484 120.974 120.500 -0.017 0.000 2.605 195 R HA 0.261 4.483 4.340 -0.197 0.000 0.291 195 R C -3.082 173.176 176.300 -0.071 0.000 1.226 195 R CA -1.863 54.209 56.100 -0.047 0.000 0.981 195 R CB 1.966 32.232 30.300 -0.056 0.000 1.215 195 R HN 0.080 nan 8.270 nan 0.000 0.428 196 P HA 0.072 nan 4.420 nan 0.000 0.264 196 P C 0.548 177.540 177.300 -0.513 0.000 1.193 196 P CA 1.064 64.072 63.100 -0.153 0.000 0.763 196 P CB 0.784 32.459 31.700 -0.041 0.000 0.810 197 G N 1.462 109.972 108.800 -0.483 0.000 2.211 197 G HA2 -0.190 3.652 3.960 -0.197 0.000 0.201 197 G HA3 -0.190 3.652 3.960 -0.197 0.000 0.201 197 G C -0.047 174.779 174.900 -0.123 0.000 0.997 197 G CA -0.287 44.518 45.100 -0.491 0.000 0.652 197 G HN 0.526 nan 8.290 nan 0.000 0.500 198 V N 2.833 122.719 119.914 -0.047 0.000 2.540 198 V HA 0.280 4.282 4.120 -0.197 0.000 0.297 198 V C 1.285 177.419 176.094 0.068 0.000 1.024 198 V CA 0.309 62.621 62.300 0.021 0.000 1.105 198 V CB 0.943 32.792 31.823 0.044 0.000 0.938 198 V HN 0.355 nan 8.190 nan 0.000 0.482 199 L N 5.601 126.853 121.223 0.047 0.000 2.395 199 L HA 0.560 4.782 4.340 -0.197 0.000 0.269 199 L C 0.477 177.481 176.870 0.224 0.000 1.133 199 L CA -0.069 54.811 54.840 0.067 0.000 0.812 199 L CB 1.483 43.403 42.059 -0.231 0.000 1.125 199 L HN 0.829 nan 8.230 nan 0.000 0.452 200 T N -0.249 114.554 114.554 0.416 0.000 2.912 200 T HA 0.611 4.843 4.350 -0.197 0.000 0.299 200 T C -0.876 173.993 174.700 0.282 0.000 1.052 200 T CA -0.944 61.391 62.100 0.391 0.000 0.996 200 T CB 2.116 71.106 68.868 0.202 0.000 1.070 200 T HN 0.670 nan 8.240 nan 0.000 0.465 201 Q N 0.317 120.137 119.800 0.033 0.000 2.484 201 Q HA 0.757 4.979 4.340 -0.197 0.000 0.285 201 Q C -1.454 174.507 176.000 -0.065 0.000 1.097 201 Q CA -1.244 54.425 55.803 -0.225 0.000 0.802 201 Q CB 2.044 30.335 28.738 -0.744 0.000 1.444 201 Q HN 0.752 nan 8.270 nan 0.000 0.429 202 C N 1.655 120.924 119.300 -0.053 0.000 2.547 202 C HA 0.519 4.861 4.460 -0.197 0.000 0.327 202 C C -0.670 174.319 174.990 -0.003 0.000 1.076 202 C CA -0.267 58.754 59.018 0.004 0.000 1.390 202 C CB 0.304 28.063 27.740 0.030 0.000 1.918 202 C HN 0.779 nan 8.230 nan 0.000 0.438 203 S N 4.467 120.180 115.700 0.022 0.000 2.423 203 S HA 0.455 4.807 4.470 -0.197 0.000 0.302 203 S C 0.401 175.005 174.600 0.007 0.000 1.143 203 S CA -0.194 58.026 58.200 0.033 0.000 1.080 203 S CB 0.052 63.336 63.200 0.139 0.000 1.081 203 S HN 0.984 nan 8.310 nan 0.000 0.522 204 V N -0.062 119.859 119.914 0.012 0.000 3.149 204 V HA 0.600 4.601 4.120 -0.197 0.000 0.310 204 V C -0.099 176.009 176.094 0.024 0.000 1.353 204 V CA -1.262 61.042 62.300 0.006 0.000 1.040 204 V CB 0.809 32.637 31.823 0.008 0.000 1.136 204 V HN 0.474 nan 8.190 nan 0.000 0.477 205 E N 0.460 120.674 120.200 0.023 0.000 2.417 205 E HA 0.009 4.241 4.350 -0.197 0.000 0.261 205 E C 0.825 177.456 176.600 0.051 0.000 1.000 205 E CA 0.414 56.834 56.400 0.033 0.000 0.919 205 E CB 1.249 30.962 29.700 0.023 0.000 0.955 205 E HN 0.741 nan 8.360 nan 0.000 0.455 206 E N 4.038 124.278 120.200 0.067 0.000 2.164 206 E HA -0.304 3.928 4.350 -0.197 0.000 0.233 206 E C 1.658 178.311 176.600 0.089 0.000 1.073 206 E CA 2.988 59.446 56.400 0.097 0.000 0.941 206 E CB -0.471 29.290 29.700 0.102 0.000 0.820 206 E HN 0.691 nan 8.360 nan 0.000 0.486 207 A N -0.876 121.981 122.820 0.063 0.000 1.972 207 A HA -0.193 4.009 4.320 -0.197 0.000 0.219 207 A C 2.403 180.004 177.584 0.027 0.000 1.169 207 A CA 2.222 54.283 52.037 0.041 0.000 0.635 207 A CB -0.777 18.243 19.000 0.033 0.000 0.810 207 A HN 0.353 nan 8.150 nan 0.000 0.446 208 T N -0.848 113.725 114.554 0.032 0.000 2.904 208 T HA -0.080 4.152 4.350 -0.197 0.000 0.267 208 T C 1.834 176.557 174.700 0.038 0.000 1.059 208 T CA 1.450 63.566 62.100 0.026 0.000 1.137 208 T CB -0.087 68.794 68.868 0.022 0.000 0.879 208 T HN 0.761 nan 8.240 nan 0.000 0.467 209 E N 0.598 120.835 120.200 0.062 0.000 2.107 209 E HA -0.077 4.155 4.350 -0.197 0.000 0.191 209 E C 2.096 178.762 176.600 0.110 0.000 0.982 209 E CA 0.519 56.975 56.400 0.094 0.000 0.809 209 E CB -0.173 29.600 29.700 0.121 0.000 0.756 209 E HN 0.269 nan 8.360 nan 0.000 0.459 210 L N 1.627 122.879 121.223 0.049 0.000 2.083 210 L HA -0.147 4.075 4.340 -0.197 0.000 0.209 210 L C 2.110 178.913 176.870 -0.112 0.000 1.083 210 L CA 2.125 56.859 54.840 -0.176 0.000 0.752 210 L CB -0.523 41.361 42.059 -0.290 0.000 0.899 210 L HN 0.251 nan 8.230 nan 0.000 0.433 211 E N -0.611 119.566 120.200 -0.038 0.000 2.072 211 E HA -0.192 4.040 4.350 -0.197 0.000 0.190 211 E C 2.252 178.857 176.600 0.008 0.000 0.982 211 E CA 1.103 57.492 56.400 -0.018 0.000 0.803 211 E CB -0.190 29.508 29.700 -0.005 0.000 0.755 211 E HN 0.601 nan 8.360 nan 0.000 0.453 212 L N 0.439 121.681 121.223 0.031 0.000 2.042 212 L HA -0.160 4.062 4.340 -0.197 0.000 0.210 212 L C 2.633 179.540 176.870 0.062 0.000 1.076 212 L CA 1.444 56.314 54.840 0.050 0.000 0.749 212 L CB -0.728 41.368 42.059 0.062 0.000 0.893 212 L HN 0.343 nan 8.230 nan 0.000 0.432 213 G N -0.557 108.291 108.800 0.079 0.000 2.418 213 G HA2 -0.261 3.581 3.960 -0.197 0.000 0.217 213 G HA3 -0.261 3.581 3.960 -0.197 0.000 0.217 213 G C 1.597 176.537 174.900 0.066 0.000 1.158 213 G CA 0.555 45.721 45.100 0.109 0.000 0.771 213 G HN 0.222 nan 8.290 nan 0.000 0.545 214 M N 0.168 119.776 119.600 0.014 0.000 2.267 214 M HA -0.001 4.361 4.480 -0.197 0.000 0.263 214 M C 2.027 178.339 176.300 0.020 0.000 1.063 214 M CA 0.954 56.255 55.300 0.002 0.000 1.090 214 M CB -0.091 32.491 32.600 -0.030 0.000 1.392 214 M HN 0.089 nan 8.290 nan 0.000 0.422 215 R N 0.352 120.868 120.500 0.028 0.000 2.391 215 R HA 0.174 4.396 4.340 -0.197 0.000 0.249 215 R C 0.888 177.211 176.300 0.039 0.000 0.957 215 R CA 0.383 56.501 56.100 0.029 0.000 1.093 215 R CB -0.146 30.171 30.300 0.028 0.000 1.156 215 R HN 0.525 nan 8.270 nan 0.000 0.526 216 G N 1.600 110.431 108.800 0.052 0.000 2.283 216 G HA2 -0.268 3.574 3.960 -0.197 0.000 0.280 216 G HA3 -0.268 3.574 3.960 -0.197 0.000 0.280 216 G C 0.528 175.467 174.900 0.065 0.000 1.029 216 G CA 0.159 45.296 45.100 0.061 0.000 0.840 216 G HN 0.377 nan 8.290 nan 0.000 0.505 217 L N -0.004 121.262 121.223 0.072 0.000 2.585 217 L HA 0.284 4.506 4.340 -0.197 0.000 0.226 217 L C 1.453 178.378 176.870 0.091 0.000 1.113 217 L CA 1.079 55.964 54.840 0.075 0.000 0.876 217 L CB 0.188 42.291 42.059 0.072 0.000 1.072 217 L HN 0.555 nan 8.230 nan 0.000 0.468 218 T N -5.337 109.283 114.554 0.110 0.000 2.868 218 T HA 0.298 4.530 4.350 -0.197 0.000 0.306 218 T C 0.438 175.250 174.700 0.187 0.000 1.224 218 T CA -0.083 62.097 62.100 0.134 0.000 1.012 218 T CB 1.845 70.776 68.868 0.105 0.000 1.221 218 T HN -0.039 nan 8.240 nan 0.000 0.499 219 S N -0.510 115.348 115.700 0.263 0.000 2.523 219 S HA 0.389 4.741 4.470 -0.197 0.000 0.217 219 S C 0.045 174.940 174.600 0.491 0.000 0.996 219 S CA -0.243 58.169 58.200 0.354 0.000 0.921 219 S CB -0.670 62.722 63.200 0.322 0.000 0.829 219 S HN 1.179 nan 8.310 nan 0.000 0.495 220 Y N -1.122 119.257 120.300 0.132 0.000 2.741 220 Y HA 0.783 5.215 4.550 -0.197 0.000 0.339 220 Y C -1.592 174.281 175.900 -0.044 0.000 1.226 220 Y CA -1.776 56.333 58.100 0.014 0.000 1.072 220 Y CB 0.688 39.125 38.460 -0.038 0.000 1.331 220 Y HN 0.181 nan 8.280 nan 0.000 0.453 221 A N 1.212 123.806 122.820 -0.377 0.000 2.422 221 A HA 0.641 4.843 4.320 -0.197 0.000 0.302 221 A C -0.071 177.250 177.584 -0.439 0.000 1.041 221 A CA -0.023 51.702 52.037 -0.520 0.000 0.708 221 A CB 1.589 20.255 19.000 -0.556 0.000 1.257 221 A HN 1.077 nan 8.150 nan 0.000 0.414 222 E N 0.843 120.814 120.200 -0.381 0.000 2.399 222 E HA -0.035 4.197 4.350 -0.197 0.000 0.206 222 E C 0.715 177.238 176.600 -0.129 0.000 0.812 222 E CA 0.892 57.172 56.400 -0.201 0.000 1.138 222 E CB 0.168 29.779 29.700 -0.148 0.000 1.140 222 E HN 0.610 nan 8.360 nan 0.000 0.536 223 T N 0.669 115.149 114.554 -0.123 0.000 3.667 223 T HA 0.233 4.465 4.350 -0.197 0.000 0.240 223 T C 0.234 174.900 174.700 -0.056 0.000 0.919 223 T CA -0.342 61.715 62.100 -0.072 0.000 0.928 223 T CB -0.369 68.483 68.868 -0.028 0.000 1.151 223 T HN -0.017 nan 8.240 nan 0.000 0.644 224 V N 3.197 123.082 119.914 -0.048 0.000 2.267 224 V HA 0.254 4.256 4.120 -0.197 0.000 0.254 224 V C 1.041 177.046 176.094 -0.147 0.000 1.144 224 V CA -0.802 61.491 62.300 -0.012 0.000 0.992 224 V CB -0.937 30.946 31.823 0.099 0.000 1.199 224 V HN 0.857 nan 8.190 nan 0.000 0.493 225 S N 4.122 119.705 115.700 -0.195 0.000 2.563 225 S HA 0.474 4.826 4.470 -0.197 0.000 0.284 225 S C -0.371 173.855 174.600 -0.625 0.000 1.331 225 S CA -0.434 57.521 58.200 -0.409 0.000 1.047 225 S CB 1.495 64.496 63.200 -0.332 0.000 0.859 225 S HN 0.362 nan 8.310 nan 0.000 0.514 226 V N 2.852 122.202 119.914 -0.940 0.000 2.971 226 V HA 0.566 4.568 4.120 -0.197 0.000 0.309 226 V C -1.543 173.764 176.094 -1.311 0.000 1.130 226 V CA -0.776 60.927 62.300 -0.995 0.000 0.964 226 V CB 1.913 33.323 31.823 -0.689 0.000 1.029 226 V HN 0.958 nan 8.190 nan 0.000 0.427 227 Y N 0.863 120.425 120.300 -1.230 0.000 2.570 227 Y HA 0.614 5.046 4.550 -0.196 0.000 0.345 227 Y C 1.183 176.832 175.900 -0.419 0.000 1.014 227 Y CA -0.425 57.233 58.100 -0.735 0.000 1.063 227 Y CB 2.041 40.086 38.460 -0.693 0.000 1.272 227 Y HN 0.624 nan 8.280 nan 0.000 0.477 228 G N -0.388 108.378 108.800 -0.056 0.000 2.813 228 G HA2 0.186 4.028 3.960 -0.197 0.000 0.209 228 G HA3 0.186 4.028 3.960 -0.197 0.000 0.209 228 G C 0.077 175.007 174.900 0.051 0.000 1.150 228 G CA 0.742 45.830 45.100 -0.019 0.000 0.785 228 G HN 0.618 nan 8.290 nan 0.000 0.535 229 T N -3.877 110.732 114.554 0.092 0.000 2.903 229 T HA 0.448 4.680 4.350 -0.197 0.000 0.299 229 T C 0.583 175.369 174.700 0.143 0.000 1.093 229 T CA -0.565 61.600 62.100 0.108 0.000 1.002 229 T CB 2.542 71.461 68.868 0.084 0.000 1.127 229 T HN 0.042 nan 8.240 nan 0.000 0.488 230 E N 1.074 121.343 120.200 0.116 0.000 2.038 230 E HA -0.161 4.071 4.350 -0.197 0.000 0.195 230 E C 2.472 179.063 176.600 -0.014 0.000 1.000 230 E CA 1.379 57.832 56.400 0.089 0.000 0.803 230 E CB -0.459 29.259 29.700 0.030 0.000 0.750 230 E HN 0.823 nan 8.360 nan 0.000 0.448 231 A N 1.154 123.893 122.820 -0.135 0.000 1.927 231 A HA -0.216 3.986 4.320 -0.197 0.000 0.220 231 A C 2.542 179.870 177.584 -0.428 0.000 1.185 231 A CA 1.876 53.662 52.037 -0.419 0.000 0.639 231 A CB -0.836 17.736 19.000 -0.714 0.000 0.820 231 A HN 0.146 nan 8.150 nan 0.000 0.451 232 V N -1.876 117.889 119.914 -0.249 0.000 2.379 232 V HA -0.152 3.850 4.120 -0.197 0.000 0.245 232 V C 2.227 178.061 176.094 -0.433 0.000 1.044 232 V CA 1.651 63.775 62.300 -0.294 0.000 1.036 232 V CB -0.961 30.751 31.823 -0.185 0.000 0.664 232 V HN 0.508 nan 8.190 nan 0.000 0.453 233 F N 1.789 121.553 119.950 -0.310 0.000 2.120 233 F HA -0.223 4.186 4.527 -0.197 0.000 0.300 233 F C 2.539 178.192 175.800 -0.245 0.000 1.095 233 F CA 2.216 60.082 58.000 -0.223 0.000 1.249 233 F CB -0.900 38.071 39.000 -0.048 0.000 0.995 233 F HN 0.145 nan 8.300 nan 0.000 0.480 234 T N -0.937 113.620 114.554 0.005 0.000 2.708 234 T HA -0.193 4.039 4.350 -0.197 0.000 0.266 234 T C 1.393 176.025 174.700 -0.115 0.000 1.037 234 T CA 1.689 63.752 62.100 -0.063 0.000 1.146 234 T CB -0.449 68.352 68.868 -0.113 0.000 0.865 234 T HN 0.107 nan 8.240 nan 0.000 0.435 235 D N 0.669 120.951 120.400 -0.197 0.000 2.350 235 D HA 0.049 4.571 4.640 -0.197 0.000 0.216 235 D C 2.023 178.203 176.300 -0.200 0.000 0.968 235 D CA 0.585 54.476 54.000 -0.180 0.000 0.894 235 D CB -0.376 40.315 40.800 -0.182 0.000 0.909 235 D HN 0.487 nan 8.370 nan 0.000 0.520 236 G N -0.534 108.092 108.800 -0.290 0.000 2.939 236 G HA2 -0.049 3.793 3.960 -0.197 0.000 0.210 236 G HA3 -0.049 3.793 3.960 -0.197 0.000 0.210 236 G C 0.065 174.959 174.900 -0.010 0.000 1.160 236 G CA -0.045 44.904 45.100 -0.253 0.000 0.770 236 G HN 0.057 nan 8.290 nan 0.000 0.543 237 D N 0.003 120.399 120.400 -0.007 0.000 2.775 237 D HA -0.093 4.429 4.640 -0.197 0.000 0.235 237 D C -0.588 175.761 176.300 0.082 0.000 1.120 237 D CA 0.917 54.934 54.000 0.028 0.000 0.708 237 D CB -0.794 40.017 40.800 0.018 0.000 1.084 237 D HN 0.318 nan 8.370 nan 0.000 0.434 238 D N -1.785 118.705 120.400 0.150 0.000 2.665 238 D HA 0.619 5.141 4.640 -0.197 0.000 0.287 238 D C -0.120 176.152 176.300 -0.046 0.000 1.266 238 D CA 0.056 54.146 54.000 0.149 0.000 0.830 238 D CB 1.403 42.391 40.800 0.313 0.000 1.356 238 D HN 0.093 nan 8.370 nan 0.000 0.437 239 T N -3.255 111.104 114.554 -0.325 0.000 2.883 239 T HA 0.483 4.715 4.350 -0.197 0.000 0.301 239 T C -2.379 171.851 174.700 -0.783 0.000 1.158 239 T CA -1.469 60.187 62.100 -0.740 0.000 1.007 239 T CB 2.388 71.097 68.868 -0.265 0.000 1.186 239 T HN -0.015 nan 8.240 nan 0.000 0.499 240 P HA -0.076 nan 4.420 nan 0.000 0.218 240 P C 1.089 177.932 177.300 -0.762 0.000 1.146 240 P CA 1.106 63.643 63.100 -0.940 0.000 0.813 240 P CB -0.009 30.960 31.700 -1.219 0.000 0.778 241 W N 0.802 121.853 121.300 -0.416 0.000 2.443 241 W HA -0.069 4.474 4.660 -0.195 0.000 0.296 241 W C 2.657 179.146 176.519 -0.049 0.000 1.202 241 W CA 1.708 58.959 57.345 -0.156 0.000 1.312 241 W CB -0.870 28.543 29.460 -0.078 0.000 1.120 241 W HN 0.123 nan 8.180 nan 0.000 0.536 242 S N 0.294 116.068 115.700 0.123 0.000 2.387 242 S HA -0.166 4.186 4.470 -0.197 0.000 0.226 242 S C 1.704 176.401 174.600 0.162 0.000 1.026 242 S CA 1.208 59.489 58.200 0.135 0.000 0.972 242 S CB -0.329 62.910 63.200 0.064 0.000 0.814 242 S HN -0.031 nan 8.310 nan 0.000 0.477 243 K N 2.148 122.583 120.400 0.058 0.000 2.155 243 K HA 0.331 4.533 4.320 -0.197 0.000 0.203 243 K C 2.069 178.778 176.600 0.181 0.000 1.052 243 K CA 1.122 57.463 56.287 0.089 0.000 0.948 243 K CB -0.934 31.555 32.500 -0.018 0.000 0.728 243 K HN 0.412 nan 8.250 nan 0.000 0.448 244 A N -0.326 122.542 122.820 0.079 0.000 1.929 244 A HA -0.053 4.149 4.320 -0.197 0.000 0.216 244 A C 2.105 179.786 177.584 0.161 0.000 1.176 244 A CA 1.132 53.240 52.037 0.118 0.000 0.628 244 A CB -0.758 18.227 19.000 -0.024 0.000 0.816 244 A HN 0.431 nan 8.150 nan 0.000 0.444 245 F N 0.231 120.228 119.950 0.078 0.000 2.146 245 F HA -0.112 4.297 4.527 -0.197 0.000 0.298 245 F C 1.785 177.646 175.800 0.103 0.000 1.096 245 F CA 1.555 59.610 58.000 0.092 0.000 1.275 245 F CB -0.222 38.834 39.000 0.093 0.000 1.008 245 F HN 0.202 nan 8.300 nan 0.000 0.480 246 L N 1.049 122.375 121.223 0.172 0.000 2.012 246 L HA -0.090 4.132 4.340 -0.197 0.000 0.210 246 L C 2.492 179.442 176.870 0.133 0.000 1.073 246 L CA 2.129 57.044 54.840 0.125 0.000 0.748 246 L CB -1.530 40.678 42.059 0.250 0.000 0.891 246 L HN 0.184 nan 8.230 nan 0.000 0.431 247 A N -1.399 121.527 122.820 0.176 0.000 1.892 247 A HA -0.242 3.960 4.320 -0.197 0.000 0.218 247 A C 2.396 179.995 177.584 0.026 0.000 1.188 247 A CA 2.279 54.389 52.037 0.122 0.000 0.631 247 A CB -1.129 17.880 19.000 0.015 0.000 0.822 247 A HN 0.542 nan 8.150 nan 0.000 0.447 248 S N -0.353 115.300 115.700 -0.078 0.000 2.419 248 S HA 0.025 4.377 4.470 -0.197 0.000 0.233 248 S C 2.212 176.692 174.600 -0.200 0.000 1.016 248 S CA 0.991 59.111 58.200 -0.133 0.000 0.974 248 S CB -0.414 62.690 63.200 -0.160 0.000 0.786 248 S HN 0.798 nan 8.310 nan 0.000 0.492 249 A N 0.645 123.268 122.820 -0.328 0.000 1.877 249 A HA -0.106 4.096 4.320 -0.197 0.000 0.216 249 A C 1.857 179.340 177.584 -0.169 0.000 1.186 249 A CA 1.406 53.240 52.037 -0.338 0.000 0.620 249 A CB -0.974 17.787 19.000 -0.399 0.000 0.822 249 A HN 0.508 nan 8.150 nan 0.000 0.443 250 Y N -0.110 120.131 120.300 -0.099 0.000 2.097 250 Y HA -0.151 4.282 4.550 -0.196 0.000 0.282 250 Y C 3.000 178.872 175.900 -0.046 0.000 1.152 250 Y CA 1.390 59.460 58.100 -0.050 0.000 1.136 250 Y CB -0.620 37.816 38.460 -0.041 0.000 0.975 250 Y HN 0.326 nan 8.280 nan 0.000 0.498 251 A N -0.377 122.505 122.820 0.104 0.000 1.940 251 A HA -0.236 3.966 4.320 -0.197 0.000 0.219 251 A C 2.383 179.982 177.584 0.024 0.000 1.176 251 A CA 2.057 54.118 52.037 0.040 0.000 0.631 251 A CB -1.231 17.770 19.000 0.001 0.000 0.814 251 A HN 0.504 nan 8.150 nan 0.000 0.446 252 S N -1.322 114.372 115.700 -0.011 0.000 2.500 252 S HA -0.087 4.265 4.470 -0.197 0.000 0.239 252 S C 1.571 176.173 174.600 0.002 0.000 0.989 252 S CA 1.338 59.528 58.200 -0.018 0.000 0.951 252 S CB -0.198 62.967 63.200 -0.059 0.000 0.759 252 S HN 0.418 nan 8.310 nan 0.000 0.523 253 R N 0.236 120.747 120.500 0.018 0.000 2.397 253 R HA 0.396 4.618 4.340 -0.197 0.000 0.241 253 R C 1.430 177.779 176.300 0.082 0.000 0.914 253 R CA 0.302 56.424 56.100 0.036 0.000 1.071 253 R CB 0.033 30.343 30.300 0.017 0.000 1.116 253 R HN 0.524 nan 8.270 nan 0.000 0.524 254 G N 0.508 109.366 108.800 0.096 0.000 2.137 254 G HA2 -0.259 3.583 3.960 -0.197 0.000 0.237 254 G HA3 -0.259 3.583 3.960 -0.197 0.000 0.237 254 G C -0.225 174.816 174.900 0.234 0.000 1.002 254 G CA -0.045 45.143 45.100 0.146 0.000 0.702 254 G HN 0.203 nan 8.290 nan 0.000 0.515 255 L N 0.353 121.687 121.223 0.185 0.000 2.307 255 L HA 0.469 4.691 4.340 -0.197 0.000 0.282 255 L C 0.893 177.742 176.870 -0.035 0.000 1.051 255 L CA -0.859 54.099 54.840 0.196 0.000 0.804 255 L CB 1.469 43.714 42.059 0.309 0.000 1.197 255 L HN 0.219 nan 8.230 nan 0.000 0.431 256 K N 4.550 124.739 120.400 -0.353 0.000 2.270 256 K HA 0.563 4.765 4.320 -0.197 0.000 0.276 256 K C -0.733 175.735 176.600 -0.220 0.000 1.023 256 K CA -0.374 55.620 56.287 -0.488 0.000 0.955 256 K CB 0.940 32.865 32.500 -0.957 0.000 0.975 256 K HN 0.577 nan 8.250 nan 0.000 0.471 257 M N 1.218 120.681 119.600 -0.227 0.000 2.732 257 M HA 0.428 4.790 4.480 -0.197 0.000 0.272 257 M C -1.665 174.508 176.300 -0.211 0.000 1.203 257 M CA -0.776 54.371 55.300 -0.256 0.000 0.841 257 M CB 1.513 33.768 32.600 -0.576 0.000 1.685 257 M HN 0.681 nan 8.290 nan 0.000 0.492 258 R N -0.183 120.213 120.500 -0.174 0.000 2.817 258 R HA 0.683 4.905 4.340 -0.197 0.000 0.268 258 R C -1.539 174.752 176.300 -0.015 0.000 1.027 258 R CA -0.946 55.072 56.100 -0.136 0.000 0.928 258 R CB 1.358 31.606 30.300 -0.087 0.000 1.228 258 R HN 0.831 nan 8.270 nan 0.000 0.469 259 Y N -0.018 120.206 120.300 -0.126 0.000 2.392 259 Y HA 0.370 4.802 4.550 -0.197 0.000 0.323 259 Y C 0.177 175.989 175.900 -0.146 0.000 1.291 259 Y CA -0.883 57.136 58.100 -0.134 0.000 1.345 259 Y CB 2.611 41.000 38.460 -0.119 0.000 1.320 259 Y HN 0.484 nan 8.280 nan 0.000 0.518 260 T N 1.122 115.652 114.554 -0.040 0.000 2.886 260 T HA 0.410 4.642 4.350 -0.197 0.000 0.292 260 T C -0.700 173.853 174.700 -0.245 0.000 1.012 260 T CA -0.713 61.312 62.100 -0.124 0.000 0.982 260 T CB 1.534 70.326 68.868 -0.126 0.000 1.018 260 T HN 0.795 nan 8.240 nan 0.000 0.451 261 S N 1.516 117.089 115.700 -0.212 0.000 3.888 261 S HA 0.995 5.347 4.470 -0.197 0.000 0.307 261 S C -0.137 174.355 174.600 -0.179 0.000 1.122 261 S CA -0.186 57.847 58.200 -0.277 0.000 1.197 261 S CB 1.210 64.263 63.200 -0.245 0.000 1.533 261 S HN 1.688 nan 8.310 nan 0.000 0.696 262 G N 0.811 109.525 108.800 -0.143 0.000 2.379 262 G HA2 0.414 4.256 3.960 -0.197 0.000 0.609 262 G HA3 0.414 4.256 3.960 -0.197 0.000 0.609 262 G C -0.407 174.450 174.900 -0.071 0.000 1.484 262 G CA -0.274 44.769 45.100 -0.095 0.000 0.921 262 G HN 1.634 nan 8.290 nan 0.000 0.658 263 T N -0.461 114.062 114.554 -0.052 0.000 2.946 263 T HA 0.522 4.754 4.350 -0.197 0.000 0.311 263 T C 1.737 176.426 174.700 -0.017 0.000 1.063 263 T CA 1.311 63.393 62.100 -0.030 0.000 1.139 263 T CB 1.440 70.293 68.868 -0.025 0.000 0.994 263 T HN 2.708 nan 8.240 nan 0.000 0.547 264 G N 1.917 110.717 108.800 0.000 0.000 2.195 264 G HA2 -0.363 3.479 3.960 -0.197 0.000 0.246 264 G HA3 -0.363 3.479 3.960 -0.197 0.000 0.246 264 G C 1.202 176.115 174.900 0.022 0.000 0.984 264 G CA 0.893 46.000 45.100 0.012 0.000 0.633 264 G HN 1.528 nan 8.290 nan 0.000 0.525 265 S N 0.607 116.322 115.700 0.025 0.000 2.348 265 S HA -0.057 4.295 4.470 -0.197 0.000 0.221 265 S C 1.778 176.425 174.600 0.079 0.000 1.033 265 S CA 1.945 60.184 58.200 0.065 0.000 1.010 265 S CB -0.339 62.913 63.200 0.088 0.000 0.891 265 S HN 0.501 nan 8.310 nan 0.000 0.442 266 E N 2.470 122.714 120.200 0.074 0.000 2.085 266 E HA 0.028 4.260 4.350 -0.197 0.000 0.194 266 E C 2.344 178.969 176.600 0.041 0.000 0.994 266 E CA 1.327 57.768 56.400 0.068 0.000 0.801 266 E CB -0.721 29.017 29.700 0.064 0.000 0.743 266 E HN 0.696 nan 8.360 nan 0.000 0.453 267 A N 0.651 123.479 122.820 0.014 0.000 1.898 267 A HA -0.101 4.101 4.320 -0.197 0.000 0.216 267 A C 2.109 179.673 177.584 -0.034 0.000 1.181 267 A CA 1.095 53.114 52.037 -0.030 0.000 0.620 267 A CB -0.531 18.451 19.000 -0.030 0.000 0.819 267 A HN 0.272 nan 8.150 nan 0.000 0.442 268 L N -0.886 120.336 121.223 -0.001 0.000 2.201 268 L HA 0.060 4.282 4.340 -0.197 0.000 0.212 268 L C 1.990 178.862 176.870 0.003 0.000 1.105 268 L CA 1.688 56.530 54.840 0.004 0.000 0.775 268 L CB -0.447 41.627 42.059 0.025 0.000 0.913 268 L HN 0.416 nan 8.230 nan 0.000 0.440 269 M N -1.368 118.243 119.600 0.019 0.000 2.495 269 M HA 0.266 4.628 4.480 -0.197 0.000 0.237 269 M C 1.247 177.582 176.300 0.059 0.000 1.131 269 M CA 0.671 55.997 55.300 0.043 0.000 1.032 269 M CB 0.146 32.770 32.600 0.040 0.000 1.513 269 M HN 0.409 nan 8.290 nan 0.000 0.488 270 G N 0.643 109.406 108.800 -0.061 0.000 2.143 270 G HA2 -0.279 3.562 3.960 -0.197 0.000 0.249 270 G HA3 -0.279 3.562 3.960 -0.197 0.000 0.249 270 G C -0.442 174.134 174.900 -0.541 0.000 0.981 270 G CA -0.239 44.677 45.100 -0.307 0.000 0.665 270 G HN 0.549 nan 8.290 nan 0.000 0.528 271 Y N 0.492 120.750 120.300 -0.071 0.000 2.544 271 Y HA 0.455 4.887 4.550 -0.197 0.000 0.347 271 Y C 1.118 176.991 175.900 -0.044 0.000 1.089 271 Y CA -0.329 57.734 58.100 -0.060 0.000 1.230 271 Y CB 0.869 39.300 38.460 -0.048 0.000 1.101 271 Y HN 0.313 nan 8.280 nan 0.000 0.641 272 S N -1.242 114.480 115.700 0.037 0.000 2.548 272 S HA 0.026 4.378 4.470 -0.197 0.000 0.215 272 S C 0.603 175.235 174.600 0.053 0.000 0.976 272 S CA 0.345 58.568 58.200 0.038 0.000 0.908 272 S CB -0.152 63.043 63.200 -0.009 0.000 0.781 272 S HN 0.655 nan 8.310 nan 0.000 0.519 273 E N 1.362 121.581 120.200 0.032 0.000 2.586 273 E HA -0.210 4.022 4.350 -0.197 0.000 0.259 273 E C 0.134 176.720 176.600 -0.022 0.000 1.107 273 E CA 0.458 56.868 56.400 0.018 0.000 0.754 273 E CB -2.231 27.512 29.700 0.071 0.000 1.335 273 E HN 1.024 nan 8.360 nan 0.000 0.411 274 S N -2.513 113.148 115.700 -0.066 0.000 3.477 274 S HA -0.313 4.039 4.470 -0.197 0.000 0.357 274 S C 0.139 174.831 174.600 0.154 0.000 1.083 274 S CA 1.916 60.081 58.200 -0.059 0.000 1.042 274 S CB -0.902 62.085 63.200 -0.356 0.000 0.911 274 S HN 0.330 nan 8.310 nan 0.000 0.490 275 K N 2.141 122.629 120.400 0.145 0.000 2.095 275 K HA 0.672 4.874 4.320 -0.197 0.000 0.252 275 K C 0.634 177.344 176.600 0.184 0.000 0.977 275 K CA 0.082 56.498 56.287 0.215 0.000 0.900 275 K CB 1.340 34.023 32.500 0.305 0.000 1.060 275 K HN 0.494 nan 8.250 nan 0.000 0.449 276 S N 1.507 117.322 115.700 0.192 0.000 2.585 276 S HA 0.065 4.417 4.470 -0.197 0.000 0.273 276 S C 1.246 175.931 174.600 0.141 0.000 1.339 276 S CA -0.305 57.982 58.200 0.146 0.000 1.028 276 S CB 0.461 63.737 63.200 0.128 0.000 0.906 276 S HN 0.571 nan 8.310 nan 0.000 0.528 277 M N 1.224 120.877 119.600 0.089 0.000 2.080 277 M HA -0.091 4.271 4.480 -0.197 0.000 0.260 277 M C 2.006 178.338 176.300 0.052 0.000 1.068 277 M CA 1.490 56.825 55.300 0.058 0.000 1.109 277 M CB -0.701 31.921 32.600 0.037 0.000 1.342 277 M HN 0.727 nan 8.290 nan 0.000 0.405 278 L N -0.497 120.768 121.223 0.070 0.000 2.046 278 L HA -0.200 4.022 4.340 -0.197 0.000 0.208 278 L C 2.410 179.333 176.870 0.089 0.000 1.077 278 L CA 1.782 56.661 54.840 0.065 0.000 0.747 278 L CB -0.865 41.236 42.059 0.071 0.000 0.896 278 L HN 0.258 nan 8.230 nan 0.000 0.432 279 Y N -0.288 120.036 120.300 0.041 0.000 2.097 279 Y HA -0.257 4.174 4.550 -0.198 0.000 0.282 279 Y C 2.215 178.145 175.900 0.049 0.000 1.152 279 Y CA 1.958 60.085 58.100 0.045 0.000 1.136 279 Y CB -0.505 37.980 38.460 0.042 0.000 0.975 279 Y HN 0.158 nan 8.280 nan 0.000 0.498 280 L N 0.053 121.166 121.223 -0.183 0.000 2.042 280 L HA -0.207 4.015 4.340 -0.197 0.000 0.210 280 L C 2.497 179.258 176.870 -0.182 0.000 1.076 280 L CA 1.883 56.582 54.840 -0.235 0.000 0.749 280 L CB -0.657 41.378 42.059 -0.039 0.000 0.893 280 L HN 0.218 nan 8.230 nan 0.000 0.432 281 E N -0.090 120.053 120.200 -0.097 0.000 2.153 281 E HA -0.209 4.023 4.350 -0.197 0.000 0.194 281 E C 2.258 178.829 176.600 -0.048 0.000 0.988 281 E CA 1.520 57.878 56.400 -0.070 0.000 0.811 281 E CB -0.164 29.511 29.700 -0.042 0.000 0.746 281 E HN 0.233 nan 8.360 nan 0.000 0.466 282 S N -0.232 115.440 115.700 -0.047 0.000 2.359 282 S HA -0.208 4.144 4.470 -0.197 0.000 0.224 282 S C 1.928 176.624 174.600 0.160 0.000 1.035 282 S CA 1.597 59.844 58.200 0.079 0.000 1.018 282 S CB -0.205 63.035 63.200 0.067 0.000 0.876 282 S HN 0.355 nan 8.310 nan 0.000 0.448 283 R N -0.168 120.266 120.500 -0.110 0.000 2.096 283 R HA -0.058 4.164 4.340 -0.197 0.000 0.235 283 R C 2.604 178.952 176.300 0.080 0.000 1.127 283 R CA 1.559 57.628 56.100 -0.052 0.000 0.968 283 R CB -0.978 29.199 30.300 -0.206 0.000 0.861 283 R HN 0.448 nan 8.270 nan 0.000 0.440 284 C N 0.835 120.136 119.300 0.001 0.000 2.429 284 C HA -0.096 4.246 4.460 -0.197 0.000 0.277 284 C C 2.638 177.653 174.990 0.040 0.000 1.262 284 C CA 0.611 59.616 59.018 -0.022 0.000 1.733 284 C CB -0.783 26.887 27.740 -0.116 0.000 2.010 284 C HN 0.578 nan 8.230 nan 0.000 0.483 285 I N -0.980 119.616 120.570 0.043 0.000 2.614 285 I HA -0.075 3.977 4.170 -0.197 0.000 0.258 285 I C 1.815 177.901 176.117 -0.053 0.000 1.189 285 I CA 1.853 63.140 61.300 -0.023 0.000 1.462 285 I CB -0.548 37.393 38.000 -0.098 0.000 1.092 285 I HN 0.178 nan 8.210 nan 0.000 0.442 286 F N 0.638 120.604 119.950 0.028 0.000 2.367 286 F HA 0.134 4.542 4.527 -0.197 0.000 0.298 286 F C 2.150 178.027 175.800 0.128 0.000 1.094 286 F CA 1.074 59.108 58.000 0.056 0.000 1.409 286 F CB -0.313 38.709 39.000 0.036 0.000 1.064 286 F HN 0.030 nan 8.300 nan 0.000 0.528 287 I N -0.742 120.014 120.570 0.309 0.000 2.315 287 I HA -0.250 3.802 4.170 -0.197 0.000 0.248 287 I C 2.188 178.518 176.117 0.355 0.000 1.117 287 I CA 1.346 62.851 61.300 0.341 0.000 1.404 287 I CB -0.786 37.320 38.000 0.176 0.000 1.071 287 I HN 0.060 nan 8.210 nan 0.000 0.419 288 T N 0.495 115.214 114.554 0.275 0.000 2.746 288 T HA -0.208 4.024 4.350 -0.197 0.000 0.267 288 T C 1.865 176.595 174.700 0.050 0.000 1.039 288 T CA 1.485 63.724 62.100 0.230 0.000 1.142 288 T CB -0.143 68.813 68.868 0.147 0.000 0.866 288 T HN 0.131 nan 8.240 nan 0.000 0.444 289 K N 1.299 121.721 120.400 0.037 0.000 1.965 289 K HA 0.023 4.225 4.320 -0.197 0.000 0.214 289 K C 2.504 179.142 176.600 0.062 0.000 1.046 289 K CA 1.793 58.075 56.287 -0.007 0.000 0.944 289 K CB -1.218 31.244 32.500 -0.064 0.000 0.726 289 K HN 0.247 nan 8.250 nan 0.000 0.441 290 G N -0.073 108.813 108.800 0.143 0.000 2.550 290 G HA2 -0.310 3.532 3.960 -0.197 0.000 0.222 290 G HA3 -0.310 3.532 3.960 -0.197 0.000 0.222 290 G C 1.543 176.546 174.900 0.171 0.000 1.113 290 G CA 1.374 46.558 45.100 0.140 0.000 0.748 290 G HN 0.495 nan 8.290 nan 0.000 0.585 291 A N -0.581 122.400 122.820 0.268 0.000 2.119 291 A HA 0.418 4.620 4.320 -0.197 0.000 0.217 291 A C 2.234 179.851 177.584 0.055 0.000 1.153 291 A CA 1.445 53.615 52.037 0.222 0.000 0.692 291 A CB -0.412 18.716 19.000 0.214 0.000 0.799 291 A HN 1.698 nan 8.150 nan 0.000 0.458 292 G N -2.070 106.732 108.800 0.003 0.000 2.176 292 G HA2 -0.194 3.648 3.960 -0.197 0.000 0.232 292 G HA3 -0.194 3.648 3.960 -0.197 0.000 0.232 292 G C 0.203 175.031 174.900 -0.120 0.000 0.986 292 G CA 0.023 45.100 45.100 -0.037 0.000 0.643 292 G HN 0.807 nan 8.290 nan 0.000 0.522 293 V N 2.111 121.885 119.914 -0.233 0.000 2.585 293 V HA 0.251 4.253 4.120 -0.197 0.000 0.296 293 V C 1.784 177.742 176.094 -0.228 0.000 1.035 293 V CA 1.246 63.332 62.300 -0.357 0.000 1.084 293 V CB 1.347 32.696 31.823 -0.791 0.000 0.953 293 V HN 0.702 nan 8.190 nan 0.000 0.483 294 Q N 4.313 124.004 119.800 -0.182 0.000 2.230 294 Q HA 0.166 4.388 4.340 -0.197 0.000 0.202 294 Q C 0.826 176.763 176.000 -0.105 0.000 0.963 294 Q CA 1.311 57.041 55.803 -0.122 0.000 0.866 294 Q CB -0.010 28.667 28.738 -0.102 0.000 0.931 294 Q HN 0.751 nan 8.270 nan 0.000 0.452 295 G N -0.122 108.603 108.800 -0.124 0.000 2.605 295 G HA2 0.628 4.470 3.960 -0.197 0.000 0.296 295 G HA3 0.628 4.470 3.960 -0.197 0.000 0.296 295 G C -2.054 172.799 174.900 -0.078 0.000 1.304 295 G CA -0.744 44.309 45.100 -0.079 0.000 0.941 295 G HN 0.149 nan 8.290 nan 0.000 0.475 296 L N -0.375 120.822 121.223 -0.043 0.000 2.431 296 L HA 0.594 4.816 4.340 -0.197 0.000 0.266 296 L C -0.510 176.342 176.870 -0.031 0.000 0.978 296 L CA -0.701 54.123 54.840 -0.026 0.000 0.822 296 L CB 2.374 44.415 42.059 -0.030 0.000 1.310 296 L HN 0.587 nan 8.230 nan 0.000 0.409 297 Q N 4.301 124.077 119.800 -0.039 0.000 2.400 297 Q HA 0.480 4.702 4.340 -0.197 0.000 0.255 297 Q C -1.288 174.673 176.000 -0.064 0.000 1.008 297 Q CA -0.415 55.355 55.803 -0.055 0.000 0.841 297 Q CB 0.719 29.415 28.738 -0.072 0.000 1.220 297 Q HN 0.833 nan 8.270 nan 0.000 0.474 298 N N 1.714 120.378 118.700 -0.060 0.000 2.972 298 N HA 0.597 5.219 4.740 -0.197 0.000 0.262 298 N C -0.564 174.904 175.510 -0.069 0.000 1.478 298 N CA 0.018 53.026 53.050 -0.070 0.000 0.841 298 N CB 1.245 39.691 38.487 -0.069 0.000 1.512 298 N HN 0.512 nan 8.380 nan 0.000 0.548 299 G N -1.593 107.162 108.800 -0.074 0.000 2.610 299 G HA2 0.468 4.310 3.960 -0.197 0.000 0.136 299 G HA3 0.468 4.310 3.960 -0.197 0.000 0.136 299 G C 0.653 175.497 174.900 -0.094 0.000 1.070 299 G CA 0.815 45.864 45.100 -0.085 0.000 0.812 299 G HN 1.777 nan 8.290 nan 0.000 0.495 300 A N -2.377 120.395 122.820 -0.080 0.000 2.617 300 A HA -0.032 4.170 4.320 -0.197 0.000 0.236 300 A C 2.887 180.436 177.584 -0.059 0.000 0.551 300 A CA 3.189 55.184 52.037 -0.071 0.000 1.144 300 A CB -1.911 17.034 19.000 -0.091 0.000 1.384 300 A HN 2.418 nan 8.150 nan 0.000 0.694 301 V N -2.820 117.054 119.914 -0.066 0.000 0.690 301 V HA -0.474 3.528 4.120 -0.197 0.000 0.092 301 V C 1.856 177.942 176.094 -0.013 0.000 0.791 301 V CA 3.017 65.289 62.300 -0.046 0.000 3.101 301 V CB -1.965 29.827 31.823 -0.052 0.000 0.196 301 V HN 1.474 nan 8.190 nan 0.000 0.102 302 S N -1.045 114.661 115.700 0.010 0.000 2.442 302 S HA -0.144 4.208 4.470 -0.197 0.000 0.236 302 S C 1.020 175.645 174.600 0.042 0.000 1.007 302 S CA 1.663 59.891 58.200 0.047 0.000 0.965 302 S CB -0.401 62.839 63.200 0.067 0.000 0.773 302 S HN 0.707 nan 8.310 nan 0.000 0.504 303 C N 1.050 120.361 119.300 0.019 0.000 2.614 303 C HA 0.376 4.718 4.460 -0.197 0.000 0.299 303 C C 1.975 176.973 174.990 0.013 0.000 1.293 303 C CA -0.950 58.082 59.018 0.023 0.000 1.713 303 C CB -1.909 25.842 27.740 0.018 0.000 1.890 303 C HN 0.569 nan 8.230 nan 0.000 0.602 304 I N 2.348 122.918 120.570 -0.001 0.000 2.479 304 I HA -0.141 3.911 4.170 -0.197 0.000 0.258 304 I C 2.236 178.373 176.117 0.034 0.000 1.165 304 I CA 1.931 63.204 61.300 -0.044 0.000 1.422 304 I CB -0.398 37.552 38.000 -0.083 0.000 1.087 304 I HN 0.363 nan 8.210 nan 0.000 0.441 305 G N -0.208 108.647 108.800 0.091 0.000 2.471 305 G HA2 -0.160 3.682 3.960 -0.197 0.000 0.219 305 G HA3 -0.160 3.682 3.960 -0.197 0.000 0.219 305 G C 1.425 176.386 174.900 0.101 0.000 1.125 305 G CA 0.693 45.871 45.100 0.131 0.000 0.775 305 G HN 0.271 nan 8.290 nan 0.000 0.548 306 M N 0.155 119.793 119.600 0.064 0.000 2.094 306 M HA 0.034 4.396 4.480 -0.197 0.000 0.256 306 M C 2.706 179.035 176.300 0.049 0.000 1.096 306 M CA 1.491 56.823 55.300 0.055 0.000 1.133 306 M CB -1.609 31.013 32.600 0.037 0.000 1.284 306 M HN 0.194 nan 8.290 nan 0.000 0.424 307 T N 0.527 115.094 114.554 0.021 0.000 2.802 307 T HA -0.137 4.095 4.350 -0.197 0.000 0.269 307 T C 1.626 176.333 174.700 0.012 0.000 1.062 307 T CA 1.865 63.969 62.100 0.007 0.000 1.133 307 T CB -0.494 68.357 68.868 -0.028 0.000 0.852 307 T HN 0.588 nan 8.240 nan 0.000 0.485 308 G N -0.359 108.455 108.800 0.024 0.000 2.511 308 G HA2 0.176 4.018 3.960 -0.197 0.000 0.217 308 G HA3 0.176 4.018 3.960 -0.197 0.000 0.217 308 G C 1.796 176.781 174.900 0.142 0.000 1.133 308 G CA 0.738 45.886 45.100 0.080 0.000 0.792 308 G HN 0.615 nan 8.290 nan 0.000 0.539 309 A N 0.269 123.161 122.820 0.120 0.000 1.930 309 A HA 0.302 4.504 4.320 -0.197 0.000 0.217 309 A C 1.605 179.247 177.584 0.096 0.000 1.175 309 A CA 1.354 53.459 52.037 0.114 0.000 0.627 309 A CB -0.645 18.417 19.000 0.104 0.000 0.815 309 A HN 0.752 nan 8.150 nan 0.000 0.443 310 V N -4.171 115.793 119.914 0.083 0.000 3.134 310 V HA 0.527 4.529 4.120 -0.197 0.000 0.313 310 V C -2.838 173.295 176.094 0.065 0.000 1.069 310 V CA -2.789 59.556 62.300 0.075 0.000 1.048 310 V CB 0.219 32.086 31.823 0.074 0.000 1.119 310 V HN 0.085 nan 8.190 nan 0.000 0.461 311 P HA 0.147 nan 4.420 nan 0.000 0.269 311 P C 0.514 177.838 177.300 0.040 0.000 1.209 311 P CA 0.859 63.988 63.100 0.048 0.000 0.776 311 P CB 0.744 32.470 31.700 0.043 0.000 0.876 312 S N 1.533 117.255 115.700 0.036 0.000 3.477 312 S HA -0.207 4.145 4.470 -0.197 0.000 0.357 312 S C 1.555 176.166 174.600 0.018 0.000 1.083 312 S CA 1.062 59.278 58.200 0.026 0.000 1.042 312 S CB -1.678 61.535 63.200 0.023 0.000 0.911 312 S HN 0.776 nan 8.310 nan 0.000 0.490 313 G N 0.631 109.443 108.800 0.020 0.000 2.430 313 G HA2 0.013 3.855 3.960 -0.197 0.000 0.216 313 G HA3 0.013 3.855 3.960 -0.197 0.000 0.216 313 G C 1.235 176.115 174.900 -0.033 0.000 1.146 313 G CA 0.912 46.014 45.100 0.003 0.000 0.793 313 G HN 0.604 nan 8.290 nan 0.000 0.537 314 I N 0.836 121.386 120.570 -0.034 0.000 2.406 314 I HA 0.019 4.071 4.170 -0.197 0.000 0.249 314 I C 2.518 178.604 176.117 -0.051 0.000 1.122 314 I CA 0.674 61.930 61.300 -0.073 0.000 1.431 314 I CB -0.950 37.021 38.000 -0.049 0.000 1.087 314 I HN 0.211 nan 8.210 nan 0.000 0.424 315 R N 1.543 122.030 120.500 -0.022 0.000 2.115 315 R HA -0.106 4.116 4.340 -0.197 0.000 0.230 315 R C 2.312 178.600 176.300 -0.020 0.000 1.111 315 R CA 1.469 57.559 56.100 -0.016 0.000 0.976 315 R CB -0.068 30.231 30.300 -0.002 0.000 0.870 315 R HN 0.267 nan 8.270 nan 0.000 0.445 316 A N 0.504 123.313 122.820 -0.018 0.000 1.877 316 A HA -0.107 4.095 4.320 -0.197 0.000 0.216 316 A C 2.256 179.821 177.584 -0.032 0.000 1.186 316 A CA 1.664 53.693 52.037 -0.014 0.000 0.620 316 A CB -0.690 18.307 19.000 -0.006 0.000 0.822 316 A HN 0.210 nan 8.150 nan 0.000 0.443 317 V N -0.107 119.772 119.914 -0.057 0.000 2.252 317 V HA -0.286 3.716 4.120 -0.197 0.000 0.249 317 V C 2.517 178.570 176.094 -0.069 0.000 1.056 317 V CA 2.173 64.425 62.300 -0.079 0.000 1.022 317 V CB -0.943 30.805 31.823 -0.126 0.000 0.641 317 V HN 0.598 nan 8.190 nan 0.000 0.445 318 L N 0.899 122.084 121.223 -0.064 0.000 2.012 318 L HA -0.112 4.110 4.340 -0.197 0.000 0.210 318 L C 2.468 179.313 176.870 -0.041 0.000 1.073 318 L CA 2.430 57.236 54.840 -0.057 0.000 0.748 318 L CB -1.100 40.929 42.059 -0.050 0.000 0.891 318 L HN 0.235 nan 8.230 nan 0.000 0.431 319 A N -0.200 122.603 122.820 -0.028 0.000 1.940 319 A HA -0.257 3.945 4.320 -0.197 0.000 0.219 319 A C 2.180 179.756 177.584 -0.013 0.000 1.176 319 A CA 1.802 53.831 52.037 -0.013 0.000 0.631 319 A CB -0.791 18.210 19.000 0.002 0.000 0.814 319 A HN 0.757 nan 8.150 nan 0.000 0.446 320 E N -0.163 120.024 120.200 -0.021 0.000 2.208 320 E HA -0.167 4.065 4.350 -0.197 0.000 0.193 320 E C 1.517 178.095 176.600 -0.037 0.000 0.988 320 E CA 1.177 57.563 56.400 -0.023 0.000 0.828 320 E CB -0.542 29.140 29.700 -0.030 0.000 0.763 320 E HN 0.773 nan 8.360 nan 0.000 0.478 321 N N 0.462 119.135 118.700 -0.044 0.000 2.106 321 N HA -0.115 4.507 4.740 -0.197 0.000 0.188 321 N C 1.842 177.324 175.510 -0.046 0.000 1.029 321 N CA 0.857 53.878 53.050 -0.049 0.000 0.848 321 N CB -0.068 38.385 38.487 -0.056 0.000 1.007 321 N HN 0.076 nan 8.380 nan 0.000 0.423 322 L N 1.530 122.729 121.223 -0.040 0.000 2.056 322 L HA -0.010 4.212 4.340 -0.197 0.000 0.207 322 L C 1.762 178.611 176.870 -0.035 0.000 1.078 322 L CA 1.306 56.125 54.840 -0.036 0.000 0.749 322 L CB -0.463 41.579 42.059 -0.027 0.000 0.901 322 L HN 0.215 nan 8.230 nan 0.000 0.433 323 I N -0.429 120.125 120.570 -0.028 0.000 2.264 323 I HA -0.326 3.726 4.170 -0.197 0.000 0.248 323 I C 2.534 178.599 176.117 -0.087 0.000 1.111 323 I CA 1.200 62.480 61.300 -0.032 0.000 1.382 323 I CB -0.630 37.371 38.000 0.002 0.000 1.060 323 I HN 0.369 nan 8.210 nan 0.000 0.418 324 A N 0.033 122.803 122.820 -0.084 0.000 1.898 324 A HA -0.173 4.029 4.320 -0.197 0.000 0.216 324 A C 2.497 180.025 177.584 -0.094 0.000 1.181 324 A CA 2.107 54.082 52.037 -0.105 0.000 0.620 324 A CB -0.630 18.325 19.000 -0.076 0.000 0.819 324 A HN 0.378 nan 8.150 nan 0.000 0.442 325 S N 0.129 115.788 115.700 -0.068 0.000 2.345 325 S HA -0.175 4.177 4.470 -0.197 0.000 0.220 325 S C 2.080 176.646 174.600 -0.057 0.000 1.031 325 S CA 1.742 59.907 58.200 -0.058 0.000 0.996 325 S CB -0.539 62.631 63.200 -0.049 0.000 0.882 325 S HN 0.793 nan 8.310 nan 0.000 0.445 326 M N 0.130 119.700 119.600 -0.051 0.000 2.539 326 M HA 0.076 4.438 4.480 -0.197 0.000 0.261 326 M C 1.221 177.486 176.300 -0.058 0.000 1.069 326 M CA 1.319 56.596 55.300 -0.039 0.000 1.081 326 M CB -0.378 32.209 32.600 -0.021 0.000 1.412 326 M HN 0.130 nan 8.290 nan 0.000 0.482 327 L N 1.279 122.442 121.223 -0.101 0.000 2.611 327 L HA 0.173 4.395 4.340 -0.197 0.000 0.229 327 L C -0.036 176.766 176.870 -0.114 0.000 1.137 327 L CA 0.877 55.627 54.840 -0.150 0.000 0.901 327 L CB -0.447 41.438 42.059 -0.290 0.000 1.098 327 L HN 0.518 nan 8.230 nan 0.000 0.456 328 D N -0.682 119.670 120.400 -0.079 0.000 2.835 328 D HA -0.221 4.300 4.640 -0.197 0.000 0.230 328 D C -0.473 175.788 176.300 -0.066 0.000 1.130 328 D CA 0.674 54.637 54.000 -0.061 0.000 0.738 328 D CB -1.171 39.600 40.800 -0.048 0.000 1.090 328 D HN 0.193 nan 8.370 nan 0.000 0.433 329 L N 0.251 121.430 121.223 -0.073 0.000 2.322 329 L HA 0.451 4.673 4.340 -0.197 0.000 0.269 329 L C 0.960 177.803 176.870 -0.045 0.000 1.012 329 L CA -1.005 53.795 54.840 -0.068 0.000 0.815 329 L CB 1.512 43.521 42.059 -0.083 0.000 1.295 329 L HN 0.109 nan 8.230 nan 0.000 0.438 330 E N 1.154 121.335 120.200 -0.030 0.000 2.398 330 E HA 0.277 4.509 4.350 -0.197 0.000 0.263 330 E C -1.572 175.041 176.600 0.022 0.000 1.046 330 E CA -0.381 56.024 56.400 0.009 0.000 0.908 330 E CB 1.267 30.990 29.700 0.038 0.000 0.963 330 E HN 0.295 nan 8.360 nan 0.000 0.431 331 V N 2.981 122.931 119.914 0.059 0.000 2.482 331 V HA 0.430 4.432 4.120 -0.197 0.000 0.295 331 V C -0.457 175.723 176.094 0.143 0.000 1.026 331 V CA -0.679 61.654 62.300 0.055 0.000 0.856 331 V CB 1.350 33.176 31.823 0.005 0.000 1.001 331 V HN 0.771 nan 8.190 nan 0.000 0.424 332 A N 3.284 126.171 122.820 0.112 0.000 2.478 332 A HA 0.541 4.742 4.320 -0.197 0.000 0.327 332 A C 0.805 178.415 177.584 0.044 0.000 1.431 332 A CA -0.206 51.907 52.037 0.126 0.000 1.014 332 A CB 0.229 19.182 19.000 -0.079 0.000 1.143 332 A HN 1.066 nan 8.150 nan 0.000 0.532 333 S N 2.567 118.298 115.700 0.051 0.000 3.811 333 S HA 0.464 4.816 4.470 -0.197 0.000 0.205 333 S C 1.139 175.698 174.600 -0.067 0.000 1.445 333 S CA 0.157 58.343 58.200 -0.023 0.000 1.097 333 S CB -1.130 62.044 63.200 -0.043 0.000 1.350 333 S HN 2.226 nan 8.310 nan 0.000 0.471 334 A N 2.608 125.394 122.820 -0.057 0.000 5.324 334 A HA -0.415 3.787 4.320 -0.197 0.000 0.337 334 A C 1.391 178.912 177.584 -0.105 0.000 1.730 334 A CA 1.343 53.334 52.037 -0.077 0.000 0.711 334 A CB -1.939 17.006 19.000 -0.093 0.000 1.434 334 A HN 1.085 nan 8.150 nan 0.000 0.400 335 N N -0.755 117.857 118.700 -0.146 0.000 2.800 335 N HA -0.209 4.413 4.740 -0.197 0.000 0.250 335 N C 0.210 175.731 175.510 0.018 0.000 1.078 335 N CA 1.688 54.617 53.050 -0.201 0.000 0.804 335 N CB -0.989 37.087 38.487 -0.684 0.000 1.135 335 N HN 0.974 nan 8.380 nan 0.000 0.565 336 D N -1.181 119.218 120.400 -0.002 0.000 2.379 336 D HA 0.013 4.535 4.640 -0.197 0.000 0.208 336 D C 0.304 176.632 176.300 0.047 0.000 1.065 336 D CA 0.703 54.684 54.000 -0.032 0.000 0.848 336 D CB 0.311 41.023 40.800 -0.146 0.000 0.949 336 D HN 0.169 nan 8.370 nan 0.000 0.509 337 Q N 0.795 120.636 119.800 0.068 0.000 2.377 337 Q HA 0.334 4.556 4.340 -0.197 0.000 0.271 337 Q C -0.289 175.798 176.000 0.146 0.000 1.077 337 Q CA -0.441 55.426 55.803 0.107 0.000 0.820 337 Q CB 2.142 30.934 28.738 0.090 0.000 1.347 337 Q HN 0.153 nan 8.270 nan 0.000 0.444 338 T N -0.560 114.073 114.554 0.131 0.000 2.926 338 T HA 0.382 4.614 4.350 -0.197 0.000 0.307 338 T C 0.520 175.349 174.700 0.216 0.000 1.059 338 T CA -0.193 61.981 62.100 0.124 0.000 1.122 338 T CB 0.174 69.049 68.868 0.011 0.000 0.972 338 T HN 0.676 nan 8.240 nan 0.000 0.545 339 F N -1.436 118.486 119.950 -0.047 0.000 2.959 339 F HA 0.535 4.945 4.527 -0.196 0.000 0.393 339 F C -0.091 175.686 175.800 -0.038 0.000 0.957 339 F CA -0.540 57.443 58.000 -0.028 0.000 1.049 339 F CB 0.175 39.174 39.000 -0.001 0.000 1.189 339 F HN 0.710 nan 8.300 nan 0.000 0.563 340 S N -0.198 114.988 115.700 -0.856 0.000 2.569 340 S HA 0.400 4.752 4.470 -0.197 0.000 0.280 340 S C -0.100 174.225 174.600 -0.458 0.000 1.111 340 S CA -0.438 57.316 58.200 -0.742 0.000 0.887 340 S CB 0.765 63.289 63.200 -1.127 0.000 1.095 340 S HN 0.363 nan 8.310 nan 0.000 0.476 341 H N 1.292 120.218 119.070 -0.240 0.000 2.539 341 H HA 0.198 4.635 4.556 -0.197 0.000 0.267 341 H C 0.523 175.763 175.328 -0.147 0.000 0.982 341 H CA 0.263 56.220 56.048 -0.152 0.000 1.146 341 H CB 0.363 30.066 29.762 -0.099 0.000 1.382 341 H HN 0.408 nan 8.280 nan 0.000 0.577 342 S N 0.835 116.484 115.700 -0.084 0.000 2.451 342 S HA 0.095 4.447 4.470 -0.197 0.000 0.301 342 S C 0.583 175.122 174.600 -0.103 0.000 1.116 342 S CA -0.837 57.317 58.200 -0.077 0.000 1.093 342 S CB 1.436 64.598 63.200 -0.063 0.000 1.017 342 S HN 0.045 nan 8.310 nan 0.000 0.482 343 D N 4.244 124.601 120.400 -0.071 0.000 2.144 343 D HA -0.043 4.479 4.640 -0.197 0.000 0.200 343 D C 1.770 178.063 176.300 -0.012 0.000 0.978 343 D CA 1.174 55.133 54.000 -0.068 0.000 0.833 343 D CB -0.115 40.654 40.800 -0.052 0.000 0.961 343 D HN 0.652 nan 8.370 nan 0.000 0.470 344 I N 0.513 121.083 120.570 0.000 0.000 2.127 344 I HA -0.266 3.786 4.170 -0.197 0.000 0.241 344 I C 2.647 178.795 176.117 0.052 0.000 1.075 344 I CA 1.063 62.382 61.300 0.030 0.000 1.334 344 I CB -0.181 37.831 38.000 0.020 0.000 1.040 344 I HN -0.069 nan 8.210 nan 0.000 0.405 345 R N 1.247 121.760 120.500 0.022 0.000 2.075 345 R HA -0.166 4.056 4.340 -0.197 0.000 0.232 345 R C 2.544 178.951 176.300 0.178 0.000 1.126 345 R CA 1.501 57.639 56.100 0.063 0.000 0.963 345 R CB -0.136 30.141 30.300 -0.038 0.000 0.858 345 R HN 0.426 nan 8.270 nan 0.000 0.435 346 R N -0.948 119.601 120.500 0.082 0.000 2.148 346 R HA 0.001 4.223 4.340 -0.197 0.000 0.223 346 R C 1.495 178.015 176.300 0.366 0.000 1.088 346 R CA 1.588 57.862 56.100 0.290 0.000 0.985 346 R CB -0.411 29.930 30.300 0.069 0.000 0.880 346 R HN 0.010 nan 8.270 nan 0.000 0.451 347 T N 1.231 115.950 114.554 0.275 0.000 2.812 347 T HA 0.033 4.265 4.350 -0.197 0.000 0.264 347 T C 2.045 176.876 174.700 0.219 0.000 1.042 347 T CA 1.341 63.640 62.100 0.333 0.000 1.140 347 T CB -0.126 68.893 68.868 0.252 0.000 0.870 347 T HN 0.480 nan 8.240 nan 0.000 0.445 348 A N 1.940 124.862 122.820 0.171 0.000 1.969 348 A HA -0.065 4.137 4.320 -0.197 0.000 0.218 348 A C 2.318 179.959 177.584 0.094 0.000 1.169 348 A CA 1.147 53.253 52.037 0.115 0.000 0.635 348 A CB -0.482 18.581 19.000 0.105 0.000 0.810 348 A HN 0.239 nan 8.150 nan 0.000 0.445 349 R N -0.245 120.340 120.500 0.141 0.000 2.081 349 R HA -0.104 4.118 4.340 -0.197 0.000 0.235 349 R C 1.860 178.143 176.300 -0.028 0.000 1.131 349 R CA 2.233 58.354 56.100 0.035 0.000 0.960 349 R CB -0.951 29.353 30.300 0.006 0.000 0.856 349 R HN 0.454 nan 8.270 nan 0.000 0.436 350 T N 1.795 116.362 114.554 0.021 0.000 2.851 350 T HA -0.059 4.173 4.350 -0.197 0.000 0.262 350 T C 1.753 176.383 174.700 -0.117 0.000 1.043 350 T CA 0.641 62.666 62.100 -0.125 0.000 1.140 350 T CB -0.149 68.626 68.868 -0.156 0.000 0.872 350 T HN 0.046 nan 8.240 nan 0.000 0.446 351 L N 1.415 122.620 121.223 -0.030 0.000 2.137 351 L HA -0.097 4.125 4.340 -0.197 0.000 0.213 351 L C 2.309 179.149 176.870 -0.051 0.000 1.085 351 L CA 1.521 56.343 54.840 -0.030 0.000 0.760 351 L CB -0.787 41.278 42.059 0.010 0.000 0.893 351 L HN 0.261 nan 8.230 nan 0.000 0.434 352 M N -1.664 117.904 119.600 -0.053 0.000 2.106 352 M HA -0.257 4.105 4.480 -0.197 0.000 0.259 352 M C 2.118 178.370 176.300 -0.079 0.000 1.068 352 M CA 1.785 57.049 55.300 -0.060 0.000 1.100 352 M CB -1.030 31.532 32.600 -0.063 0.000 1.351 352 M HN 0.307 nan 8.290 nan 0.000 0.404 353 Q N -1.396 118.341 119.800 -0.105 0.000 2.349 353 Q HA 0.172 4.394 4.340 -0.197 0.000 0.209 353 Q C 1.951 177.896 176.000 -0.091 0.000 0.920 353 Q CA 0.486 56.225 55.803 -0.107 0.000 0.901 353 Q CB -0.082 28.575 28.738 -0.135 0.000 1.021 353 Q HN 0.432 nan 8.270 nan 0.000 0.519 354 M N 0.155 119.700 119.600 -0.093 0.000 2.059 354 M HA -0.175 4.187 4.480 -0.197 0.000 0.259 354 M C 1.616 177.887 176.300 -0.047 0.000 1.072 354 M CA 1.573 56.847 55.300 -0.044 0.000 1.117 354 M CB -0.161 32.417 32.600 -0.036 0.000 1.320 354 M HN 0.276 nan 8.290 nan 0.000 0.408 355 L N 0.302 121.491 121.223 -0.056 0.000 1.997 355 L HA -0.227 3.994 4.340 -0.197 0.000 0.216 355 L C -0.344 176.486 176.870 -0.067 0.000 1.074 355 L CA 1.824 56.631 54.840 -0.056 0.000 0.763 355 L CB -2.557 39.471 42.059 -0.051 0.000 0.890 355 L HN 0.334 nan 8.230 nan 0.000 0.434 356 P HA 0.048 nan 4.420 nan 0.000 0.219 356 P C 0.603 177.839 177.300 -0.106 0.000 1.154 356 P CA 1.408 64.442 63.100 -0.110 0.000 0.826 356 P CB 0.235 31.865 31.700 -0.116 0.000 0.795 357 G N 0.190 108.937 108.800 -0.088 0.000 2.895 357 G HA2 0.079 3.921 3.960 -0.197 0.000 0.686 357 G HA3 0.079 3.921 3.960 -0.197 0.000 0.686 357 G C -0.342 174.495 174.900 -0.104 0.000 1.108 357 G CA -0.335 44.711 45.100 -0.091 0.000 0.761 357 G HN 0.558 nan 8.290 nan 0.000 0.611 358 T N -1.361 113.135 114.554 -0.095 0.000 2.864 358 T HA 0.679 4.911 4.350 -0.197 0.000 0.289 358 T C 0.852 175.474 174.700 -0.130 0.000 1.082 358 T CA 0.233 62.281 62.100 -0.087 0.000 1.009 358 T CB 1.983 70.826 68.868 -0.041 0.000 1.234 358 T HN 0.372 nan 8.240 nan 0.000 0.526 359 D N -0.175 120.154 120.400 -0.119 0.000 2.158 359 D HA -0.058 4.464 4.640 -0.197 0.000 0.197 359 D C -0.271 175.698 176.300 -0.552 0.000 0.995 359 D CA 1.764 55.610 54.000 -0.257 0.000 0.846 359 D CB -0.046 40.721 40.800 -0.056 0.000 0.941 359 D HN 0.480 nan 8.370 nan 0.000 0.456 360 F N -0.447 119.488 119.950 -0.026 0.000 3.094 360 F HA 0.273 4.683 4.527 -0.196 0.000 0.385 360 F C 1.097 176.919 175.800 0.038 0.000 1.231 360 F CA -0.565 57.447 58.000 0.020 0.000 1.207 360 F CB 0.639 39.656 39.000 0.029 0.000 1.703 360 F HN -0.295 nan 8.300 nan 0.000 0.610 361 I N 0.485 121.149 120.570 0.157 0.000 2.103 361 I HA -0.311 3.741 4.170 -0.197 0.000 0.241 361 I C 0.447 176.608 176.117 0.073 0.000 1.036 361 I CA 1.925 63.286 61.300 0.102 0.000 1.300 361 I CB -0.144 37.968 38.000 0.186 0.000 1.010 361 I HN 0.207 nan 8.210 nan 0.000 0.406 362 F N -0.059 119.972 119.950 0.136 0.000 2.450 362 F HA 0.226 4.636 4.527 -0.196 0.000 0.332 362 F C 0.907 176.765 175.800 0.096 0.000 1.093 362 F CA -0.612 57.447 58.000 0.098 0.000 1.003 362 F CB 1.452 40.551 39.000 0.165 0.000 1.151 362 F HN -0.176 nan 8.300 nan 0.000 0.474 363 S N 0.992 116.784 115.700 0.154 0.000 2.525 363 S HA 0.574 4.926 4.470 -0.197 0.000 0.242 363 S C 0.198 174.740 174.600 -0.097 0.000 1.164 363 S CA 0.049 58.264 58.200 0.024 0.000 1.154 363 S CB -0.022 63.159 63.200 -0.033 0.000 0.875 363 S HN 1.129 nan 8.310 nan 0.000 0.482 364 G N 1.010 109.715 108.800 -0.158 0.000 3.643 364 G HA2 0.056 3.898 3.960 -0.197 0.000 0.232 364 G HA3 0.056 3.898 3.960 -0.197 0.000 0.232 364 G C -0.778 173.678 174.900 -0.740 0.000 3.381 364 G CA -0.817 43.811 45.100 -0.787 0.000 0.783 364 G HN 0.406 nan 8.290 nan 0.000 0.357 365 Y N 1.937 121.971 120.300 -0.444 0.000 2.442 365 Y HA 0.582 5.013 4.550 -0.198 0.000 0.330 365 Y C 0.809 176.423 175.900 -0.477 0.000 1.129 365 Y CA -0.319 57.523 58.100 -0.430 0.000 1.365 365 Y CB 1.482 39.578 38.460 -0.607 0.000 1.233 365 Y HN 0.258 nan 8.280 nan 0.000 0.529 366 S N 5.166 120.808 115.700 -0.096 0.000 2.443 366 S HA 0.387 4.739 4.470 -0.197 0.000 0.284 366 S C 0.657 175.311 174.600 0.090 0.000 1.206 366 S CA -0.149 58.055 58.200 0.006 0.000 1.074 366 S CB -0.211 62.974 63.200 -0.025 0.000 0.963 366 S HN 0.867 nan 8.310 nan 0.000 0.501 367 A N 4.640 127.474 122.820 0.023 0.000 2.327 367 A HA 0.495 4.697 4.320 -0.197 0.000 0.228 367 A C 0.412 178.059 177.584 0.105 0.000 1.275 367 A CA -0.235 51.881 52.037 0.131 0.000 0.875 367 A CB -0.161 18.844 19.000 0.007 0.000 0.925 367 A HN 0.839 nan 8.150 nan 0.000 0.493 368 V N -0.195 119.709 119.914 -0.016 0.000 3.178 368 V HA 0.462 4.464 4.120 -0.197 0.000 0.302 368 V C -2.806 173.146 176.094 -0.238 0.000 1.262 368 V CA -2.186 60.035 62.300 -0.132 0.000 1.030 368 V CB 2.733 34.466 31.823 -0.150 0.000 1.074 368 V HN 0.162 nan 8.190 nan 0.000 0.438 369 P HA 0.054 nan 4.420 nan 0.000 0.266 369 P C 0.098 177.190 177.300 -0.346 0.000 1.193 369 P CA 0.303 63.163 63.100 -0.399 0.000 0.770 369 P CB 0.493 31.825 31.700 -0.614 0.000 0.836 370 N N 1.373 119.977 118.700 -0.160 0.000 2.272 370 N HA -0.192 4.430 4.740 -0.197 0.000 0.185 370 N C 1.722 177.203 175.510 -0.048 0.000 1.014 370 N CA 1.239 54.239 53.050 -0.083 0.000 0.870 370 N CB -0.900 37.568 38.487 -0.031 0.000 0.975 370 N HN 0.603 nan 8.380 nan 0.000 0.433 371 Y N -0.073 120.210 120.300 -0.029 0.000 2.483 371 Y HA 0.004 4.436 4.550 -0.196 0.000 0.291 371 Y C 1.247 177.128 175.900 -0.031 0.000 1.143 371 Y CA 0.757 58.843 58.100 -0.024 0.000 1.289 371 Y CB -0.460 37.989 38.460 -0.017 0.000 0.983 371 Y HN -0.149 nan 8.280 nan 0.000 0.556 372 D N 0.111 120.267 120.400 -0.408 0.000 2.367 372 D HA -0.003 4.519 4.640 -0.197 0.000 0.207 372 D C -0.286 175.927 176.300 -0.145 0.000 1.034 372 D CA 0.043 53.859 54.000 -0.306 0.000 0.861 372 D CB -0.339 40.147 40.800 -0.524 0.000 0.943 372 D HN 0.407 nan 8.370 nan 0.000 0.515 373 N N 0.949 119.593 118.700 -0.093 0.000 2.416 373 N HA -0.062 4.559 4.740 -0.197 0.000 0.271 373 N C 0.923 176.427 175.510 -0.010 0.000 1.245 373 N CA 0.023 53.075 53.050 0.004 0.000 0.940 373 N CB 0.317 38.849 38.487 0.074 0.000 1.175 373 N HN -0.202 nan 8.380 nan 0.000 0.483 374 M N 3.133 122.678 119.600 -0.093 0.000 2.682 374 M HA 0.035 4.397 4.480 -0.197 0.000 0.235 374 M C -0.212 175.865 176.300 -0.370 0.000 1.114 374 M CA 0.503 55.667 55.300 -0.227 0.000 1.053 374 M CB -0.908 31.506 32.600 -0.311 0.000 1.599 374 M HN 0.531 nan 8.290 nan 0.000 0.520 375 F N 0.159 120.033 119.950 -0.127 0.000 2.684 375 F HA 0.456 4.865 4.527 -0.195 0.000 0.298 375 F C 1.340 177.121 175.800 -0.033 0.000 1.120 375 F CA 0.147 58.077 58.000 -0.117 0.000 1.332 375 F CB -0.050 38.819 39.000 -0.217 0.000 0.986 375 F HN 0.303 nan 8.300 nan 0.000 0.524 376 A N -0.241 122.630 122.820 0.085 0.000 2.952 376 A HA 0.159 4.361 4.320 -0.197 0.000 0.252 376 A C 0.959 178.591 177.584 0.081 0.000 1.323 376 A CA 0.621 52.699 52.037 0.067 0.000 0.957 376 A CB -1.965 17.074 19.000 0.065 0.000 1.130 376 A HN 1.568 nan 8.150 nan 0.000 0.799 377 G N -2.540 106.325 108.800 0.110 0.000 2.712 377 G HA2 0.436 4.278 3.960 -0.197 0.000 0.686 377 G HA3 0.436 4.278 3.960 -0.197 0.000 0.686 377 G C -0.361 174.610 174.900 0.118 0.000 1.181 377 G CA 0.503 45.654 45.100 0.085 0.000 0.762 377 G HN 2.099 nan 8.290 nan 0.000 0.641 378 S N -0.631 115.116 115.700 0.078 0.000 2.664 378 S HA 0.549 4.901 4.470 -0.197 0.000 0.304 378 S C 1.496 176.117 174.600 0.035 0.000 1.099 378 S CA 0.144 58.380 58.200 0.060 0.000 1.003 378 S CB 1.538 64.728 63.200 -0.017 0.000 1.092 378 S HN 0.824 nan 8.310 nan 0.000 0.525 379 N N 0.289 119.057 118.700 0.115 0.000 2.289 379 N HA -0.036 4.586 4.740 -0.197 0.000 0.184 379 N C -0.811 174.770 175.510 0.118 0.000 1.016 379 N CA 1.013 54.183 53.050 0.201 0.000 0.872 379 N CB 0.059 38.745 38.487 0.332 0.000 0.973 379 N HN 0.437 nan 8.380 nan 0.000 0.433 380 F N 0.047 119.888 119.950 -0.182 0.000 2.581 380 F HA 0.258 4.668 4.527 -0.195 0.000 0.311 380 F C -0.376 174.986 175.800 -0.730 0.000 1.113 380 F CA -1.109 56.623 58.000 -0.447 0.000 0.935 380 F CB 1.726 40.322 39.000 -0.675 0.000 1.232 380 F HN -0.022 nan 8.300 nan 0.000 0.445 381 D N 1.121 121.287 120.400 -0.389 0.000 2.714 381 D HA 0.532 5.054 4.640 -0.197 0.000 0.278 381 D C 0.739 176.869 176.300 -0.283 0.000 1.102 381 D CA -0.361 53.468 54.000 -0.284 0.000 1.108 381 D CB 0.810 41.505 40.800 -0.174 0.000 1.444 381 D HN 0.513 nan 8.370 nan 0.000 0.568 382 A N -0.272 122.359 122.820 -0.314 0.000 1.986 382 A HA -0.225 3.977 4.320 -0.197 0.000 0.220 382 A C 1.592 179.066 177.584 -0.182 0.000 1.171 382 A CA 1.690 53.423 52.037 -0.506 0.000 0.640 382 A CB -0.926 18.081 19.000 0.011 0.000 0.811 382 A HN 0.652 nan 8.150 nan 0.000 0.451 383 E N -0.357 119.833 120.200 -0.017 0.000 2.511 383 E HA -0.077 4.155 4.350 -0.197 0.000 0.196 383 E C 0.257 176.892 176.600 0.059 0.000 1.066 383 E CA 0.567 57.014 56.400 0.078 0.000 0.871 383 E CB -0.023 29.735 29.700 0.096 0.000 0.863 383 E HN 0.587 nan 8.360 nan 0.000 0.520 384 D N -0.360 120.050 120.400 0.017 0.000 2.379 384 D HA 0.007 4.529 4.640 -0.197 0.000 0.208 384 D C 1.231 177.733 176.300 0.338 0.000 1.065 384 D CA 0.023 54.121 54.000 0.164 0.000 0.848 384 D CB 0.068 40.999 40.800 0.218 0.000 0.949 384 D HN 0.067 nan 8.370 nan 0.000 0.509 385 F N 2.185 122.319 119.950 0.306 0.000 2.085 385 F HA -0.213 4.196 4.527 -0.198 0.000 0.299 385 F C 2.037 177.956 175.800 0.198 0.000 1.096 385 F CA 1.183 59.314 58.000 0.218 0.000 1.227 385 F CB -0.717 38.350 39.000 0.112 0.000 0.983 385 F HN -0.074 nan 8.300 nan 0.000 0.482 386 D N -0.292 120.320 120.400 0.354 0.000 2.144 386 D HA -0.145 4.377 4.640 -0.197 0.000 0.199 386 D C 2.048 178.482 176.300 0.223 0.000 0.984 386 D CA 1.253 55.391 54.000 0.229 0.000 0.834 386 D CB -0.390 40.506 40.800 0.160 0.000 0.955 386 D HN 0.287 nan 8.370 nan 0.000 0.465 387 D N -0.658 119.900 120.400 0.264 0.000 2.084 387 D HA -0.165 4.357 4.640 -0.197 0.000 0.196 387 D C 1.916 178.389 176.300 0.288 0.000 0.985 387 D CA 0.657 54.809 54.000 0.253 0.000 0.826 387 D CB -0.268 40.700 40.800 0.281 0.000 0.978 387 D HN 0.255 nan 8.370 nan 0.000 0.456 388 Y N 2.099 122.565 120.300 0.277 0.000 2.241 388 Y HA -0.240 4.192 4.550 -0.196 0.000 0.286 388 Y C 2.005 177.994 175.900 0.148 0.000 1.166 388 Y CA 1.450 59.691 58.100 0.234 0.000 1.203 388 Y CB -0.025 38.610 38.460 0.291 0.000 0.977 388 Y HN -0.061 nan 8.280 nan 0.000 0.529 389 N N 0.243 119.097 118.700 0.257 0.000 2.135 389 N HA -0.138 4.484 4.740 -0.197 0.000 0.186 389 N C 1.896 177.438 175.510 0.053 0.000 1.027 389 N CA 1.761 54.888 53.050 0.128 0.000 0.849 389 N CB -0.413 38.141 38.487 0.112 0.000 1.002 389 N HN 0.416 nan 8.380 nan 0.000 0.425 390 I N 1.039 121.653 120.570 0.073 0.000 2.361 390 I HA -0.208 3.844 4.170 -0.197 0.000 0.251 390 I C 1.997 178.132 176.117 0.029 0.000 1.133 390 I CA 0.653 61.981 61.300 0.047 0.000 1.413 390 I CB -0.169 37.868 38.000 0.063 0.000 1.073 390 I HN 0.099 nan 8.210 nan 0.000 0.424 391 L N 0.115 121.339 121.223 0.002 0.000 2.027 391 L HA -0.227 3.995 4.340 -0.197 0.000 0.206 391 L C 2.704 179.549 176.870 -0.042 0.000 1.074 391 L CA 1.562 56.381 54.840 -0.035 0.000 0.745 391 L CB -0.730 41.263 42.059 -0.110 0.000 0.898 391 L HN 0.341 nan 8.230 nan 0.000 0.433 392 Q N -0.336 119.413 119.800 -0.085 0.000 2.112 392 Q HA -0.281 3.941 4.340 -0.197 0.000 0.206 392 Q C 2.283 178.373 176.000 0.149 0.000 0.987 392 Q CA 1.683 57.483 55.803 -0.005 0.000 0.858 392 Q CB -0.265 28.470 28.738 -0.006 0.000 0.905 392 Q HN 0.420 nan 8.270 nan 0.000 0.420 393 R N 0.567 121.134 120.500 0.111 0.000 2.090 393 R HA -0.136 4.086 4.340 -0.197 0.000 0.228 393 R C 1.443 177.853 176.300 0.183 0.000 1.110 393 R CA 1.357 57.535 56.100 0.129 0.000 0.973 393 R CB 0.111 30.400 30.300 -0.017 0.000 0.869 393 R HN 0.175 nan 8.270 nan 0.000 0.440 394 D N 0.541 121.004 120.400 0.104 0.000 2.097 394 D HA -0.126 4.396 4.640 -0.197 0.000 0.195 394 D C 1.515 177.871 176.300 0.093 0.000 0.989 394 D CA 1.327 55.378 54.000 0.085 0.000 0.827 394 D CB 0.108 40.938 40.800 0.049 0.000 0.966 394 D HN 0.289 nan 8.370 nan 0.000 0.456 395 L N -0.532 120.736 121.223 0.074 0.000 2.693 395 L HA 0.326 4.548 4.340 -0.197 0.000 0.235 395 L C 0.752 177.619 176.870 -0.004 0.000 1.127 395 L CA -0.255 54.602 54.840 0.030 0.000 0.914 395 L CB 0.052 42.110 42.059 -0.002 0.000 1.193 395 L HN -0.068 nan 8.230 nan 0.000 0.502 396 M N 1.311 120.941 119.600 0.050 0.000 2.253 396 M HA -0.173 4.189 4.480 -0.197 0.000 0.195 396 M C -1.569 174.638 176.300 -0.154 0.000 0.512 396 M CA 0.361 55.540 55.300 -0.201 0.000 0.442 396 M CB -0.639 31.656 32.600 -0.507 0.000 1.189 396 M HN -0.002 nan 8.290 nan 0.000 0.923 397 V N 1.539 121.440 119.914 -0.021 0.000 2.419 397 V HA 0.278 4.280 4.120 -0.197 0.000 0.287 397 V C 0.041 176.153 176.094 0.031 0.000 1.017 397 V CA -0.654 61.635 62.300 -0.018 0.000 0.844 397 V CB 1.622 33.424 31.823 -0.035 0.000 1.011 397 V HN 0.444 nan 8.190 nan 0.000 0.429 398 D N 4.014 124.462 120.400 0.080 0.000 2.389 398 D HA 0.060 4.582 4.640 -0.197 0.000 0.263 398 D C 1.198 177.546 176.300 0.081 0.000 1.255 398 D CA 0.776 54.847 54.000 0.118 0.000 0.914 398 D CB 1.720 42.648 40.800 0.212 0.000 1.116 398 D HN 0.678 nan 8.370 nan 0.000 0.502 399 G N 2.261 111.110 108.800 0.083 0.000 3.042 399 G HA2 0.282 4.124 3.960 -0.197 0.000 0.212 399 G HA3 0.282 4.124 3.960 -0.197 0.000 0.212 399 G C 1.094 176.153 174.900 0.264 0.000 1.166 399 G CA 0.206 45.420 45.100 0.191 0.000 0.767 399 G HN 0.926 nan 8.290 nan 0.000 0.546 400 G N -0.652 108.209 108.800 0.101 0.000 2.132 400 G HA2 -0.214 3.628 3.960 -0.197 0.000 0.234 400 G HA3 -0.214 3.628 3.960 -0.197 0.000 0.234 400 G C 0.008 174.814 174.900 -0.155 0.000 0.989 400 G CA 0.290 45.375 45.100 -0.026 0.000 0.676 400 G HN 0.522 nan 8.290 nan 0.000 0.522 401 L N -0.729 120.444 121.223 -0.083 0.000 2.424 401 L HA 0.755 4.977 4.340 -0.197 0.000 0.258 401 L C 0.322 177.127 176.870 -0.109 0.000 0.995 401 L CA -1.440 53.261 54.840 -0.231 0.000 0.821 401 L CB 2.229 44.066 42.059 -0.369 0.000 1.383 401 L HN 0.412 nan 8.230 nan 0.000 0.410 402 R N 0.885 121.283 120.500 -0.171 0.000 2.854 402 R HA 0.749 4.971 4.340 -0.197 0.000 0.271 402 R C -2.909 173.308 176.300 -0.137 0.000 0.996 402 R CA -1.848 54.184 56.100 -0.114 0.000 0.961 402 R CB 1.371 31.607 30.300 -0.107 0.000 1.182 402 R HN 0.198 nan 8.270 nan 0.000 0.479 403 P HA 0.170 nan 4.420 nan 0.000 0.276 403 P C -0.748 176.489 177.300 -0.106 0.000 1.252 403 P CA -0.547 62.498 63.100 -0.092 0.000 0.802 403 P CB 1.388 33.056 31.700 -0.053 0.000 1.035 404 V N -2.908 116.944 119.914 -0.103 0.000 2.971 404 V HA 0.529 4.531 4.120 -0.197 0.000 0.309 404 V C -0.253 175.805 176.094 -0.060 0.000 1.130 404 V CA -0.667 61.578 62.300 -0.092 0.000 0.964 404 V CB 1.430 33.178 31.823 -0.124 0.000 1.029 404 V HN 0.446 nan 8.190 nan 0.000 0.427 405 T N 1.949 116.475 114.554 -0.046 0.000 2.904 405 T HA 0.212 4.444 4.350 -0.197 0.000 0.290 405 T C 1.078 175.765 174.700 -0.022 0.000 1.018 405 T CA 0.622 62.705 62.100 -0.028 0.000 1.075 405 T CB 1.500 70.354 68.868 -0.023 0.000 0.986 405 T HN 1.033 nan 8.240 nan 0.000 0.523 406 E N 1.532 121.729 120.200 -0.005 0.000 2.085 406 E HA -0.210 4.022 4.350 -0.197 0.000 0.194 406 E C 2.225 178.826 176.600 0.001 0.000 0.994 406 E CA 1.283 57.687 56.400 0.007 0.000 0.801 406 E CB -0.139 29.577 29.700 0.026 0.000 0.743 406 E HN 0.738 nan 8.360 nan 0.000 0.453 407 A N 1.148 123.970 122.820 0.003 0.000 1.877 407 A HA -0.247 3.955 4.320 -0.197 0.000 0.216 407 A C 1.917 179.492 177.584 -0.016 0.000 1.186 407 A CA 1.798 53.836 52.037 0.002 0.000 0.620 407 A CB -0.585 18.419 19.000 0.006 0.000 0.822 407 A HN 0.354 nan 8.150 nan 0.000 0.443 408 E N -1.194 118.993 120.200 -0.023 0.000 2.085 408 E HA -0.185 4.047 4.350 -0.197 0.000 0.194 408 E C 2.165 178.741 176.600 -0.041 0.000 0.994 408 E CA 1.610 57.992 56.400 -0.031 0.000 0.801 408 E CB -0.400 29.277 29.700 -0.039 0.000 0.743 408 E HN 0.673 nan 8.360 nan 0.000 0.453 409 T N 0.670 115.196 114.554 -0.047 0.000 2.770 409 T HA -0.094 4.138 4.350 -0.197 0.000 0.263 409 T C 1.970 176.625 174.700 -0.076 0.000 1.039 409 T CA 0.831 62.897 62.100 -0.056 0.000 1.142 409 T CB -0.213 68.625 68.868 -0.050 0.000 0.868 409 T HN 0.074 nan 8.240 nan 0.000 0.435 410 I N 1.452 121.970 120.570 -0.087 0.000 2.208 410 I HA -0.178 3.874 4.170 -0.197 0.000 0.245 410 I C 3.013 179.037 176.117 -0.157 0.000 1.097 410 I CA 1.428 62.625 61.300 -0.171 0.000 1.363 410 I CB -0.589 37.327 38.000 -0.141 0.000 1.051 410 I HN 0.365 nan 8.210 nan 0.000 0.413 411 A N 0.499 123.271 122.820 -0.082 0.000 1.898 411 A HA -0.197 4.005 4.320 -0.197 0.000 0.216 411 A C 2.258 179.815 177.584 -0.044 0.000 1.181 411 A CA 1.453 53.460 52.037 -0.050 0.000 0.620 411 A CB -0.690 18.297 19.000 -0.021 0.000 0.819 411 A HN 0.345 nan 8.150 nan 0.000 0.442 412 I N -0.191 120.352 120.570 -0.046 0.000 2.315 412 I HA -0.177 3.875 4.170 -0.197 0.000 0.248 412 I C 2.437 178.523 176.117 -0.050 0.000 1.117 412 I CA 1.264 62.543 61.300 -0.036 0.000 1.404 412 I CB -0.205 37.773 38.000 -0.037 0.000 1.071 412 I HN 0.234 nan 8.210 nan 0.000 0.419 413 R N -0.547 119.907 120.500 -0.077 0.000 2.148 413 R HA -0.159 4.063 4.340 -0.197 0.000 0.223 413 R C 2.165 178.406 176.300 -0.099 0.000 1.088 413 R CA 1.216 57.261 56.100 -0.090 0.000 0.985 413 R CB -0.329 29.904 30.300 -0.112 0.000 0.880 413 R HN 0.535 nan 8.270 nan 0.000 0.451 414 Q N 1.426 121.165 119.800 -0.102 0.000 2.062 414 Q HA -0.153 4.069 4.340 -0.197 0.000 0.196 414 Q C 2.060 178.046 176.000 -0.023 0.000 0.967 414 Q CA 1.371 57.130 55.803 -0.073 0.000 0.832 414 Q CB 0.125 28.823 28.738 -0.067 0.000 0.899 414 Q HN 0.113 nan 8.270 nan 0.000 0.442 415 K N -0.135 120.267 120.400 0.003 0.000 2.032 415 K HA -0.178 4.024 4.320 -0.197 0.000 0.209 415 K C 1.871 178.439 176.600 -0.054 0.000 1.048 415 K CA 1.455 57.776 56.287 0.057 0.000 0.927 415 K CB -0.257 32.292 32.500 0.082 0.000 0.712 415 K HN 0.279 nan 8.250 nan 0.000 0.441 416 A N 0.600 123.370 122.820 -0.082 0.000 1.968 416 A HA 0.032 4.234 4.320 -0.197 0.000 0.217 416 A C 2.248 179.738 177.584 -0.156 0.000 1.169 416 A CA 1.453 53.409 52.037 -0.134 0.000 0.638 416 A CB -0.575 18.372 19.000 -0.088 0.000 0.812 416 A HN 0.480 nan 8.150 nan 0.000 0.446 417 A N -0.126 122.624 122.820 -0.117 0.000 1.930 417 A HA -0.107 4.095 4.320 -0.197 0.000 0.217 417 A C 2.248 179.758 177.584 -0.123 0.000 1.175 417 A CA 1.425 53.393 52.037 -0.116 0.000 0.627 417 A CB -0.348 18.602 19.000 -0.084 0.000 0.815 417 A HN 0.534 nan 8.150 nan 0.000 0.443 418 R N -0.713 119.729 120.500 -0.096 0.000 2.075 418 R HA 0.084 4.306 4.340 -0.197 0.000 0.226 418 R C 2.542 178.711 176.300 -0.217 0.000 1.114 418 R CA 0.954 57.027 56.100 -0.046 0.000 0.972 418 R CB -0.415 29.965 30.300 0.134 0.000 0.869 418 R HN 0.473 nan 8.270 nan 0.000 0.437 419 A N 1.489 123.973 122.820 -0.559 0.000 1.892 419 A HA -0.218 3.984 4.320 -0.197 0.000 0.218 419 A C 2.087 179.407 177.584 -0.440 0.000 1.188 419 A CA 1.521 52.948 52.037 -1.015 0.000 0.631 419 A CB -0.506 17.928 19.000 -0.944 0.000 0.822 419 A HN 0.264 nan 8.150 nan 0.000 0.447 420 I N -0.145 120.257 120.570 -0.280 0.000 2.394 420 I HA -0.237 3.815 4.170 -0.197 0.000 0.251 420 I C 2.470 178.504 176.117 -0.138 0.000 1.136 420 I CA 2.053 63.251 61.300 -0.170 0.000 1.425 420 I CB -0.454 37.427 38.000 -0.199 0.000 1.079 420 I HN 0.599 nan 8.210 nan 0.000 0.425 421 Q N 0.503 120.203 119.800 -0.167 0.000 2.096 421 Q HA -0.237 3.985 4.340 -0.197 0.000 0.204 421 Q C 2.211 178.224 176.000 0.022 0.000 0.982 421 Q CA 2.084 57.823 55.803 -0.107 0.000 0.850 421 Q CB -0.272 28.424 28.738 -0.068 0.000 0.901 421 Q HN 0.595 nan 8.270 nan 0.000 0.422 422 A N 0.138 122.975 122.820 0.028 0.000 1.902 422 A HA -0.133 4.069 4.320 -0.197 0.000 0.217 422 A C 2.234 179.879 177.584 0.102 0.000 1.181 422 A CA 1.571 53.669 52.037 0.102 0.000 0.623 422 A CB -0.791 18.328 19.000 0.198 0.000 0.818 422 A HN 0.317 nan 8.150 nan 0.000 0.443 423 V N -1.222 118.740 119.914 0.080 0.000 2.332 423 V HA -0.261 3.741 4.120 -0.197 0.000 0.248 423 V C 2.298 178.474 176.094 0.137 0.000 1.055 423 V CA 2.065 64.422 62.300 0.095 0.000 1.038 423 V CB -1.042 30.831 31.823 0.084 0.000 0.651 423 V HN 0.522 nan 8.190 nan 0.000 0.450 424 F N 0.377 120.278 119.950 -0.083 0.000 2.234 424 F HA -0.054 4.355 4.527 -0.197 0.000 0.299 424 F C 2.469 178.251 175.800 -0.029 0.000 1.087 424 F CA 1.066 59.017 58.000 -0.082 0.000 1.340 424 F CB -0.521 38.421 39.000 -0.097 0.000 1.031 424 F HN 0.038 nan 8.300 nan 0.000 0.500 425 R N 0.053 120.652 120.500 0.165 0.000 2.092 425 R HA -0.190 4.032 4.340 -0.197 0.000 0.226 425 R C 2.073 178.409 176.300 0.059 0.000 1.140 425 R CA 1.710 57.870 56.100 0.100 0.000 0.910 425 R CB -0.892 29.462 30.300 0.090 0.000 0.822 425 R HN 0.066 nan 8.270 nan 0.000 0.433 426 E N 0.983 121.216 120.200 0.055 0.000 2.169 426 E HA -0.186 4.046 4.350 -0.197 0.000 0.202 426 E C 1.790 178.394 176.600 0.006 0.000 1.016 426 E CA 1.352 57.772 56.400 0.033 0.000 0.817 426 E CB -0.171 29.553 29.700 0.040 0.000 0.736 426 E HN 0.273 nan 8.360 nan 0.000 0.462 427 L N -1.466 119.745 121.223 -0.021 0.000 2.558 427 L HA 0.185 4.407 4.340 -0.197 0.000 0.225 427 L C 1.203 178.039 176.870 -0.057 0.000 1.128 427 L CA 0.255 55.060 54.840 -0.059 0.000 0.868 427 L CB -0.135 41.846 42.059 -0.130 0.000 1.006 427 L HN 0.344 nan 8.230 nan 0.000 0.454 428 G N 1.205 109.988 108.800 -0.028 0.000 2.272 428 G HA2 -0.256 3.586 3.960 -0.197 0.000 0.280 428 G HA3 -0.256 3.586 3.960 -0.197 0.000 0.280 428 G C -0.079 174.809 174.900 -0.021 0.000 1.067 428 G CA -0.016 45.079 45.100 -0.008 0.000 0.902 428 G HN 0.229 nan 8.290 nan 0.000 0.500 429 L N -0.780 120.406 121.223 -0.063 0.000 2.358 429 L HA 0.511 4.733 4.340 -0.197 0.000 0.268 429 L C -1.778 175.170 176.870 0.131 0.000 1.032 429 L CA -2.689 52.104 54.840 -0.079 0.000 0.805 429 L CB 1.059 42.754 42.059 -0.606 0.000 1.253 429 L HN -0.153 nan 8.230 nan 0.000 0.452 430 P HA -0.038 nan 4.420 nan 0.000 0.255 430 P C -2.263 175.232 177.300 0.326 0.000 1.161 430 P CA -0.416 62.844 63.100 0.266 0.000 0.768 430 P CB -0.377 31.509 31.700 0.310 0.000 0.746 431 P HA -0.058 nan 4.420 nan 0.000 0.266 431 P C -0.348 177.012 177.300 0.100 0.000 1.180 431 P CA 0.815 64.008 63.100 0.155 0.000 0.765 431 P CB 0.666 32.425 31.700 0.099 0.000 0.806 432 I N 1.679 122.263 120.570 0.024 0.000 2.388 432 I HA 0.254 4.306 4.170 -0.197 0.000 0.281 432 I C 0.949 177.050 176.117 -0.027 0.000 1.046 432 I CA -0.846 60.410 61.300 -0.075 0.000 1.187 432 I CB 0.977 38.836 38.000 -0.235 0.000 1.351 432 I HN 0.370 nan 8.210 nan 0.000 0.472 433 A N 4.066 126.884 122.820 -0.003 0.000 2.507 433 A HA 0.007 4.209 4.320 -0.197 0.000 0.235 433 A C 0.903 178.490 177.584 0.005 0.000 1.070 433 A CA 0.023 52.066 52.037 0.011 0.000 0.768 433 A CB 0.145 19.157 19.000 0.019 0.000 1.011 433 A HN 0.748 nan 8.150 nan 0.000 0.502 434 D N 0.635 121.045 120.400 0.017 0.000 2.221 434 D HA -0.103 4.419 4.640 -0.197 0.000 0.204 434 D C 1.510 177.827 176.300 0.027 0.000 0.982 434 D CA 1.885 55.898 54.000 0.023 0.000 0.857 434 D CB -0.021 40.797 40.800 0.030 0.000 0.934 434 D HN 0.750 nan 8.370 nan 0.000 0.475 435 E N 0.212 120.427 120.200 0.025 0.000 2.268 435 E HA -0.111 4.121 4.350 -0.197 0.000 0.195 435 E C 1.715 178.333 176.600 0.029 0.000 0.995 435 E CA 0.665 57.083 56.400 0.030 0.000 0.836 435 E CB 0.053 29.768 29.700 0.026 0.000 0.763 435 E HN 0.419 nan 8.360 nan 0.000 0.491 436 E N -0.389 119.819 120.200 0.012 0.000 2.060 436 E HA -0.082 4.150 4.350 -0.197 0.000 0.189 436 E C 2.032 178.628 176.600 -0.007 0.000 0.974 436 E CA 0.924 57.322 56.400 -0.003 0.000 0.808 436 E CB 0.122 29.803 29.700 -0.032 0.000 0.768 436 E HN 0.070 nan 8.360 nan 0.000 0.453 437 V N 1.817 121.723 119.914 -0.014 0.000 2.469 437 V HA -0.269 3.733 4.120 -0.197 0.000 0.251 437 V C 2.353 178.461 176.094 0.024 0.000 1.064 437 V CA 2.082 64.372 62.300 -0.016 0.000 1.066 437 V CB -0.535 31.282 31.823 -0.009 0.000 0.667 437 V HN 0.255 nan 8.190 nan 0.000 0.461 438 E N 1.352 121.589 120.200 0.062 0.000 2.015 438 E HA -0.162 4.070 4.350 -0.197 0.000 0.191 438 E C 2.165 178.871 176.600 0.177 0.000 0.991 438 E CA 1.821 58.303 56.400 0.137 0.000 0.802 438 E CB -0.654 29.114 29.700 0.113 0.000 0.759 438 E HN 0.419 nan 8.360 nan 0.000 0.447 439 A N 1.178 124.066 122.820 0.113 0.000 1.873 439 A HA -0.141 4.061 4.320 -0.197 0.000 0.218 439 A C 2.515 180.160 177.584 0.102 0.000 1.193 439 A CA 2.652 54.758 52.037 0.114 0.000 0.629 439 A CB -1.383 17.657 19.000 0.067 0.000 0.826 439 A HN 0.479 nan 8.150 nan 0.000 0.447 440 A N -0.613 122.233 122.820 0.043 0.000 2.125 440 A HA -0.040 4.162 4.320 -0.197 0.000 0.219 440 A C 2.266 179.832 177.584 -0.031 0.000 1.156 440 A CA 2.288 54.327 52.037 0.004 0.000 0.671 440 A CB -1.142 17.839 19.000 -0.032 0.000 0.794 440 A HN 0.791 nan 8.150 nan 0.000 0.459 441 T N -4.322 110.193 114.554 -0.066 0.000 2.978 441 T HA -0.021 4.211 4.350 -0.197 0.000 0.262 441 T C 1.179 175.638 174.700 -0.403 0.000 1.063 441 T CA 1.094 63.029 62.100 -0.275 0.000 1.140 441 T CB -0.431 68.174 68.868 -0.440 0.000 0.886 441 T HN 0.492 nan 8.240 nan 0.000 0.470 442 Y N 1.537 121.856 120.300 0.032 0.000 2.584 442 Y HA 0.732 5.164 4.550 -0.197 0.000 0.254 442 Y C 1.131 177.068 175.900 0.062 0.000 1.177 442 Y CA -1.292 56.833 58.100 0.042 0.000 1.216 442 Y CB -0.119 38.361 38.460 0.033 0.000 1.172 442 Y HN 0.336 nan 8.280 nan 0.000 0.529 443 A N -0.337 122.582 122.820 0.164 0.000 2.286 443 A HA 0.343 4.545 4.320 -0.197 0.000 0.286 443 A C 0.516 178.214 177.584 0.189 0.000 1.097 443 A CA -0.076 52.057 52.037 0.161 0.000 0.821 443 A CB 0.539 19.607 19.000 0.113 0.000 1.076 443 A HN 0.477 nan 8.150 nan 0.000 0.490 444 H N 0.372 119.499 119.070 0.095 0.000 2.393 444 H HA 0.411 4.848 4.556 -0.197 0.000 0.307 444 H C 0.843 176.208 175.328 0.061 0.000 1.038 444 H CA 1.298 57.400 56.048 0.090 0.000 1.351 444 H CB 0.251 30.084 29.762 0.118 0.000 1.464 444 H HN 0.845 nan 8.280 nan 0.000 0.575 445 G N -1.268 107.561 108.800 0.049 0.000 2.866 445 G HA2 0.309 4.151 3.960 -0.197 0.000 0.289 445 G HA3 0.309 4.151 3.960 -0.197 0.000 0.289 445 G C 0.354 175.326 174.900 0.120 0.000 1.396 445 G CA -0.104 44.958 45.100 -0.064 0.000 0.848 445 G HN 0.308 nan 8.290 nan 0.000 0.515 446 S N -1.106 114.668 115.700 0.123 0.000 2.571 446 S HA -0.123 4.229 4.470 -0.197 0.000 0.245 446 S C 1.334 176.029 174.600 0.159 0.000 0.976 446 S CA 1.414 59.693 58.200 0.131 0.000 0.954 446 S CB -0.509 62.753 63.200 0.104 0.000 0.756 446 S HN 0.583 nan 8.310 nan 0.000 0.535 447 N N 1.052 119.885 118.700 0.221 0.000 2.396 447 N HA -0.017 4.605 4.740 -0.197 0.000 0.180 447 N C 0.845 176.406 175.510 0.085 0.000 1.028 447 N CA 1.047 54.159 53.050 0.103 0.000 0.893 447 N CB -0.015 38.503 38.487 0.052 0.000 0.967 447 N HN 0.461 nan 8.380 nan 0.000 0.440 448 E N -0.159 120.107 120.200 0.110 0.000 2.463 448 E HA 0.158 4.390 4.350 -0.197 0.000 0.193 448 E C -0.485 176.158 176.600 0.070 0.000 1.041 448 E CA 0.199 56.653 56.400 0.090 0.000 0.879 448 E CB 0.360 30.129 29.700 0.115 0.000 0.997 448 E HN 0.175 nan 8.360 nan 0.000 0.478 449 M N 2.458 122.095 119.600 0.061 0.000 2.088 449 M HA 0.306 4.668 4.480 -0.197 0.000 0.346 449 M C -2.324 173.996 176.300 0.035 0.000 1.111 449 M CA -2.896 52.428 55.300 0.041 0.000 1.017 449 M CB 0.517 33.134 32.600 0.029 0.000 1.568 449 M HN -0.148 nan 8.290 nan 0.000 0.445 450 P HA 0.272 nan 4.420 nan 0.000 0.269 450 P C -2.612 174.706 177.300 0.030 0.000 1.209 450 P CA -0.773 62.344 63.100 0.029 0.000 0.776 450 P CB -0.446 31.270 31.700 0.027 0.000 0.876 451 P HA 0.216 nan 4.420 nan 0.000 0.271 451 P C -0.029 177.302 177.300 0.051 0.000 1.238 451 P CA 0.154 63.278 63.100 0.040 0.000 0.794 451 P CB 0.493 32.216 31.700 0.038 0.000 0.959 452 R N -0.183 120.359 120.500 0.071 0.000 2.808 452 R HA 0.317 4.539 4.340 -0.197 0.000 0.272 452 R C -0.500 175.862 176.300 0.103 0.000 0.995 452 R CA -0.874 55.284 56.100 0.097 0.000 0.917 452 R CB 1.375 31.756 30.300 0.136 0.000 1.217 452 R HN 0.368 nan 8.270 nan 0.000 0.471 453 N N 0.677 119.439 118.700 0.104 0.000 2.508 453 N HA 0.041 4.663 4.740 -0.197 0.000 0.253 453 N C 1.010 176.574 175.510 0.089 0.000 1.145 453 N CA -0.224 52.875 53.050 0.082 0.000 0.973 453 N CB 0.654 39.181 38.487 0.068 0.000 1.305 453 N HN 0.329 nan 8.380 nan 0.000 0.506 454 V N 3.023 122.991 119.914 0.090 0.000 2.220 454 V HA -0.330 3.672 4.120 -0.197 0.000 0.250 454 V C 2.213 178.286 176.094 -0.035 0.000 1.056 454 V CA 1.748 64.093 62.300 0.075 0.000 1.016 454 V CB -0.735 31.137 31.823 0.082 0.000 0.639 454 V HN 0.528 nan 8.190 nan 0.000 0.446 455 V N -0.097 119.801 119.914 -0.026 0.000 2.277 455 V HA -0.401 3.601 4.120 -0.197 0.000 0.255 455 V C 2.562 178.617 176.094 -0.064 0.000 1.074 455 V CA 2.671 64.940 62.300 -0.052 0.000 1.058 455 V CB -0.810 30.998 31.823 -0.024 0.000 0.656 455 V HN 0.650 nan 8.190 nan 0.000 0.449 456 E N 0.135 120.323 120.200 -0.021 0.000 2.038 456 E HA -0.224 4.008 4.350 -0.197 0.000 0.195 456 E C 1.869 178.453 176.600 -0.028 0.000 1.000 456 E CA 1.800 58.200 56.400 -0.001 0.000 0.803 456 E CB -0.340 29.389 29.700 0.049 0.000 0.750 456 E HN 0.639 nan 8.360 nan 0.000 0.448 457 D N -0.162 120.218 120.400 -0.033 0.000 2.078 457 D HA -0.154 4.367 4.640 -0.197 0.000 0.193 457 D C 2.113 178.121 176.300 -0.486 0.000 0.990 457 D CA 1.083 55.003 54.000 -0.134 0.000 0.827 457 D CB -0.399 40.372 40.800 -0.048 0.000 0.975 457 D HN 0.206 nan 8.370 nan 0.000 0.451 458 L N 0.383 121.292 121.223 -0.522 0.000 2.013 458 L HA -0.227 3.995 4.340 -0.197 0.000 0.212 458 L C 2.602 179.267 176.870 -0.340 0.000 1.073 458 L CA 1.174 55.698 54.840 -0.528 0.000 0.753 458 L CB -0.556 41.273 42.059 -0.383 0.000 0.890 458 L HN 0.016 nan 8.230 nan 0.000 0.432 459 S N -0.622 114.947 115.700 -0.218 0.000 2.359 459 S HA -0.230 4.121 4.470 -0.197 0.000 0.224 459 S C 2.113 176.636 174.600 -0.129 0.000 1.035 459 S CA 1.408 59.526 58.200 -0.137 0.000 1.018 459 S CB -0.158 62.992 63.200 -0.084 0.000 0.876 459 S HN 0.473 nan 8.310 nan 0.000 0.448 460 A N 0.800 123.546 122.820 -0.122 0.000 1.877 460 A HA -0.043 4.159 4.320 -0.197 0.000 0.216 460 A C 2.326 179.850 177.584 -0.099 0.000 1.186 460 A CA 1.845 53.848 52.037 -0.057 0.000 0.620 460 A CB -1.180 17.856 19.000 0.060 0.000 0.822 460 A HN 0.430 nan 8.150 nan 0.000 0.443 461 V N 0.137 119.868 119.914 -0.306 0.000 2.250 461 V HA -0.354 3.648 4.120 -0.197 0.000 0.250 461 V C 2.562 178.568 176.094 -0.148 0.000 1.060 461 V CA 2.562 64.672 62.300 -0.317 0.000 1.030 461 V CB -0.801 30.664 31.823 -0.598 0.000 0.643 461 V HN 0.764 nan 8.190 nan 0.000 0.445 462 E N -0.507 119.597 120.200 -0.159 0.000 2.058 462 E HA -0.275 3.957 4.350 -0.197 0.000 0.194 462 E C 2.324 178.887 176.600 -0.062 0.000 0.997 462 E CA 1.410 57.751 56.400 -0.100 0.000 0.801 462 E CB -0.064 29.576 29.700 -0.099 0.000 0.746 462 E HN 0.524 nan 8.360 nan 0.000 0.450 463 E N 0.401 120.567 120.200 -0.056 0.000 2.077 463 E HA -0.213 4.019 4.350 -0.197 0.000 0.193 463 E C 1.978 178.566 176.600 -0.019 0.000 0.989 463 E CA 1.091 57.471 56.400 -0.032 0.000 0.800 463 E CB -0.308 29.377 29.700 -0.025 0.000 0.746 463 E HN 0.384 nan 8.360 nan 0.000 0.452 464 M N -0.435 119.159 119.600 -0.010 0.000 2.117 464 M HA -0.151 4.211 4.480 -0.197 0.000 0.262 464 M C 1.776 178.078 176.300 0.002 0.000 1.065 464 M CA 1.289 56.593 55.300 0.005 0.000 1.114 464 M CB 0.044 32.672 32.600 0.045 0.000 1.361 464 M HN 0.004 nan 8.290 nan 0.000 0.408 465 M N -0.146 119.451 119.600 -0.005 0.000 2.549 465 M HA -0.098 4.264 4.480 -0.197 0.000 0.260 465 M C 1.495 177.790 176.300 -0.009 0.000 1.076 465 M CA 1.209 56.506 55.300 -0.005 0.000 1.090 465 M CB -0.890 31.702 32.600 -0.014 0.000 1.418 465 M HN 0.128 nan 8.290 nan 0.000 0.486 466 K N 0.023 120.415 120.400 -0.013 0.000 2.099 466 K HA 0.046 4.248 4.320 -0.197 0.000 0.203 466 K C 1.889 178.484 176.600 -0.008 0.000 1.047 466 K CA 0.738 57.017 56.287 -0.013 0.000 0.963 466 K CB -0.288 32.203 32.500 -0.016 0.000 0.759 466 K HN 0.023 nan 8.250 nan 0.000 0.451 467 R N 1.314 121.810 120.500 -0.008 0.000 2.293 467 R HA 0.006 4.228 4.340 -0.197 0.000 0.219 467 R C -0.616 175.682 176.300 -0.004 0.000 1.091 467 R CA 0.731 56.827 56.100 -0.006 0.000 1.004 467 R CB -0.639 29.656 30.300 -0.008 0.000 0.865 467 R HN 0.402 nan 8.270 nan 0.000 0.469 468 N N -0.701 117.998 118.700 -0.002 0.000 2.726 468 N HA -0.196 4.426 4.740 -0.197 0.000 0.253 468 N C -1.227 174.285 175.510 0.003 0.000 1.059 468 N CA 0.066 53.116 53.050 0.001 0.000 0.701 468 N CB -0.793 37.694 38.487 0.001 0.000 0.899 468 N HN 0.052 nan 8.380 nan 0.000 0.548 469 I N 0.750 121.323 120.570 0.004 0.000 2.634 469 I HA 0.156 4.208 4.170 -0.197 0.000 0.284 469 I C 1.210 177.333 176.117 0.011 0.000 1.124 469 I CA 0.755 62.058 61.300 0.004 0.000 1.417 469 I CB 1.264 39.265 38.000 0.000 0.000 1.396 469 I HN 0.129 nan 8.210 nan 0.000 0.571 470 T N 3.803 118.362 114.554 0.009 0.000 2.907 470 T HA 0.403 4.635 4.350 -0.197 0.000 0.290 470 T C 1.142 175.851 174.700 0.015 0.000 1.066 470 T CA -0.108 62.001 62.100 0.014 0.000 1.012 470 T CB 1.622 70.497 68.868 0.012 0.000 1.184 470 T HN 0.739 nan 8.240 nan 0.000 0.522 471 G N 0.384 109.197 108.800 0.021 0.000 2.442 471 G HA2 -0.105 3.737 3.960 -0.197 0.000 0.219 471 G HA3 -0.105 3.737 3.960 -0.197 0.000 0.219 471 G C 1.432 176.339 174.900 0.011 0.000 1.141 471 G CA 0.684 45.796 45.100 0.021 0.000 0.763 471 G HN 0.621 nan 8.290 nan 0.000 0.554 472 L N 0.646 121.873 121.223 0.008 0.000 2.079 472 L HA -0.091 4.131 4.340 -0.197 0.000 0.210 472 L C 2.410 179.282 176.870 0.003 0.000 1.081 472 L CA 1.210 56.051 54.840 0.002 0.000 0.752 472 L CB -0.374 41.685 42.059 0.001 0.000 0.896 472 L HN 0.140 nan 8.230 nan 0.000 0.433 473 D N 0.145 120.547 120.400 0.003 0.000 2.178 473 D HA -0.152 4.370 4.640 -0.197 0.000 0.201 473 D C 2.187 178.489 176.300 0.002 0.000 0.980 473 D CA 1.077 55.078 54.000 0.001 0.000 0.842 473 D CB 0.034 40.832 40.800 -0.003 0.000 0.948 473 D HN 0.275 nan 8.370 nan 0.000 0.472 474 I N 0.756 121.328 120.570 0.003 0.000 2.286 474 I HA -0.148 3.904 4.170 -0.197 0.000 0.245 474 I C 2.585 178.710 176.117 0.013 0.000 1.104 474 I CA 0.471 61.775 61.300 0.005 0.000 1.397 474 I CB -1.257 36.748 38.000 0.008 0.000 1.072 474 I HN -0.093 nan 8.210 nan 0.000 0.417 475 V N 1.928 121.848 119.914 0.011 0.000 2.219 475 V HA -0.276 3.726 4.120 -0.197 0.000 0.248 475 V C 2.805 178.911 176.094 0.021 0.000 1.053 475 V CA 2.425 64.732 62.300 0.012 0.000 1.009 475 V CB -1.711 30.111 31.823 -0.001 0.000 0.636 475 V HN 0.507 nan 8.190 nan 0.000 0.445 476 G N -0.440 108.369 108.800 0.016 0.000 2.514 476 G HA2 -0.298 3.544 3.960 -0.197 0.000 0.217 476 G HA3 -0.298 3.544 3.960 -0.197 0.000 0.217 476 G C 1.781 176.701 174.900 0.033 0.000 1.198 476 G CA 1.454 46.566 45.100 0.020 0.000 0.780 476 G HN 0.701 nan 8.290 nan 0.000 0.565 477 A N 0.232 123.070 122.820 0.030 0.000 1.997 477 A HA -0.024 4.178 4.320 -0.197 0.000 0.221 477 A C 2.456 180.085 177.584 0.074 0.000 1.172 477 A CA 1.587 53.649 52.037 0.042 0.000 0.645 477 A CB -0.374 18.642 19.000 0.026 0.000 0.813 477 A HN 0.405 nan 8.150 nan 0.000 0.454 478 L N -0.984 120.285 121.223 0.077 0.000 2.109 478 L HA -0.105 4.117 4.340 -0.197 0.000 0.207 478 L C 2.826 179.789 176.870 0.154 0.000 1.086 478 L CA 1.288 56.209 54.840 0.134 0.000 0.760 478 L CB -0.297 41.823 42.059 0.102 0.000 0.910 478 L HN 0.352 nan 8.230 nan 0.000 0.437 479 S N -0.187 115.567 115.700 0.089 0.000 2.355 479 S HA -0.157 4.195 4.470 -0.197 0.000 0.222 479 S C 1.962 176.592 174.600 0.051 0.000 1.031 479 S CA 1.144 59.381 58.200 0.062 0.000 0.993 479 S CB -0.183 63.038 63.200 0.035 0.000 0.859 479 S HN 0.320 nan 8.310 nan 0.000 0.453 480 R N 1.102 121.633 120.500 0.052 0.000 2.285 480 R HA 0.174 4.396 4.340 -0.197 0.000 0.213 480 R C 1.642 177.975 176.300 0.055 0.000 1.068 480 R CA 0.752 56.877 56.100 0.042 0.000 1.004 480 R CB -0.058 30.264 30.300 0.037 0.000 0.873 480 R HN 0.166 nan 8.270 nan 0.000 0.467 481 S N -1.252 114.508 115.700 0.101 0.000 2.556 481 S HA 0.214 4.566 4.470 -0.197 0.000 0.216 481 S C 1.175 175.815 174.600 0.067 0.000 0.970 481 S CA 0.450 58.739 58.200 0.149 0.000 0.912 481 S CB 1.270 64.638 63.200 0.280 0.000 0.790 481 S HN 0.613 nan 8.310 nan 0.000 0.504 482 G N 1.308 110.099 108.800 -0.015 0.000 2.234 482 G HA2 -0.240 3.602 3.960 -0.197 0.000 0.235 482 G HA3 -0.240 3.602 3.960 -0.197 0.000 0.235 482 G C 0.107 174.836 174.900 -0.285 0.000 0.997 482 G CA -0.439 44.542 45.100 -0.199 0.000 0.623 482 G HN 0.495 nan 8.290 nan 0.000 0.514 483 F N 2.296 122.252 119.950 0.009 0.000 2.660 483 F HA 0.517 4.926 4.527 -0.197 0.000 0.342 483 F C 1.535 177.341 175.800 0.009 0.000 1.195 483 F CA -0.031 57.975 58.000 0.010 0.000 1.300 483 F CB 0.513 39.520 39.000 0.013 0.000 1.616 483 F HN 0.082 nan 8.300 nan 0.000 0.592 484 E N 0.354 120.610 120.200 0.092 0.000 2.085 484 E HA -0.219 4.013 4.350 -0.197 0.000 0.194 484 E C 1.677 178.323 176.600 0.077 0.000 0.994 484 E CA 1.491 57.930 56.400 0.064 0.000 0.801 484 E CB -0.078 29.636 29.700 0.023 0.000 0.743 484 E HN 0.408 nan 8.360 nan 0.000 0.453 485 D N -0.353 120.101 120.400 0.091 0.000 2.137 485 D HA -0.185 4.337 4.640 -0.197 0.000 0.189 485 D C 1.640 178.004 176.300 0.107 0.000 0.998 485 D CA 1.197 55.254 54.000 0.095 0.000 0.839 485 D CB -0.153 40.711 40.800 0.106 0.000 0.962 485 D HN 0.081 nan 8.370 nan 0.000 0.446 486 I N 0.727 121.379 120.570 0.138 0.000 2.286 486 I HA -0.185 3.867 4.170 -0.197 0.000 0.248 486 I C 2.330 178.489 176.117 0.071 0.000 1.115 486 I CA 0.966 62.328 61.300 0.103 0.000 1.392 486 I CB -0.749 37.291 38.000 0.068 0.000 1.065 486 I HN -0.025 nan 8.210 nan 0.000 0.418 487 A N 0.448 123.312 122.820 0.073 0.000 1.883 487 A HA -0.235 3.967 4.320 -0.197 0.000 0.217 487 A C 2.531 180.114 177.584 -0.001 0.000 1.186 487 A CA 2.429 54.490 52.037 0.039 0.000 0.624 487 A CB -1.121 17.909 19.000 0.050 0.000 0.822 487 A HN 0.529 nan 8.150 nan 0.000 0.444 488 S N 0.112 115.808 115.700 -0.007 0.000 2.428 488 S HA -0.151 4.201 4.470 -0.197 0.000 0.230 488 S C 1.552 176.060 174.600 -0.153 0.000 1.014 488 S CA 1.237 59.396 58.200 -0.068 0.000 0.957 488 S CB -0.849 62.323 63.200 -0.047 0.000 0.784 488 S HN 0.730 nan 8.310 nan 0.000 0.499 489 N N 1.687 120.353 118.700 -0.057 0.000 2.106 489 N HA 0.086 4.707 4.740 -0.197 0.000 0.188 489 N C 1.715 177.175 175.510 -0.083 0.000 1.029 489 N CA 1.508 54.543 53.050 -0.024 0.000 0.848 489 N CB -0.381 38.276 38.487 0.283 0.000 1.007 489 N HN 0.345 nan 8.380 nan 0.000 0.423 490 I N 0.798 121.364 120.570 -0.007 0.000 2.226 490 I HA -0.233 3.819 4.170 -0.197 0.000 0.245 490 I C 2.270 178.345 176.117 -0.070 0.000 1.100 490 I CA 0.723 62.023 61.300 0.000 0.000 1.374 490 I CB -0.193 37.816 38.000 0.016 0.000 1.057 490 I HN 0.188 nan 8.210 nan 0.000 0.413 491 L N 1.271 122.427 121.223 -0.111 0.000 2.042 491 L HA -0.212 4.009 4.340 -0.197 0.000 0.210 491 L C 2.129 178.870 176.870 -0.215 0.000 1.076 491 L CA 1.922 56.684 54.840 -0.130 0.000 0.749 491 L CB -0.871 41.118 42.059 -0.117 0.000 0.893 491 L HN 0.228 nan 8.230 nan 0.000 0.432 492 N N -0.966 117.487 118.700 -0.412 0.000 2.244 492 N HA -0.143 4.479 4.740 -0.197 0.000 0.183 492 N C 1.730 177.024 175.510 -0.360 0.000 1.016 492 N CA 1.365 54.057 53.050 -0.598 0.000 0.866 492 N CB -0.193 37.389 38.487 -1.508 0.000 0.980 492 N HN 0.350 nan 8.380 nan 0.000 0.430 493 M N 0.825 120.305 119.600 -0.199 0.000 2.077 493 M HA -0.024 4.338 4.480 -0.197 0.000 0.261 493 M C 2.247 178.495 176.300 -0.087 0.000 1.070 493 M CA 0.988 56.271 55.300 -0.028 0.000 1.125 493 M CB -1.192 31.453 32.600 0.075 0.000 1.339 493 M HN 0.072 nan 8.290 nan 0.000 0.409 494 L N -0.672 120.514 121.223 -0.062 0.000 2.079 494 L HA -0.230 3.992 4.340 -0.197 0.000 0.210 494 L C 2.599 179.431 176.870 -0.063 0.000 1.081 494 L CA 1.154 55.972 54.840 -0.036 0.000 0.752 494 L CB -0.672 41.373 42.059 -0.023 0.000 0.896 494 L HN 0.324 nan 8.230 nan 0.000 0.433 495 R N -0.379 120.059 120.500 -0.103 0.000 2.127 495 R HA -0.181 4.041 4.340 -0.197 0.000 0.238 495 R C 2.291 178.531 176.300 -0.100 0.000 1.134 495 R CA 0.959 57.002 56.100 -0.095 0.000 0.975 495 R CB -0.309 29.918 30.300 -0.121 0.000 0.865 495 R HN 0.422 nan 8.270 nan 0.000 0.447 496 Q N 0.663 120.354 119.800 -0.182 0.000 2.217 496 Q HA -0.200 4.022 4.340 -0.197 0.000 0.209 496 Q C 1.900 177.832 176.000 -0.113 0.000 0.988 496 Q CA 1.560 57.181 55.803 -0.302 0.000 0.878 496 Q CB -0.318 27.895 28.738 -0.876 0.000 0.909 496 Q HN 0.448 nan 8.270 nan 0.000 0.424 497 R N -0.154 120.336 120.500 -0.018 0.000 2.193 497 R HA -0.044 4.178 4.340 -0.197 0.000 0.229 497 R C 2.230 178.575 176.300 0.076 0.000 1.110 497 R CA 0.951 57.118 56.100 0.112 0.000 0.988 497 R CB -0.180 30.183 30.300 0.105 0.000 0.871 497 R HN 0.090 nan 8.270 nan 0.000 0.458 498 V N 0.485 120.417 119.914 0.030 0.000 2.446 498 V HA -0.170 3.832 4.120 -0.197 0.000 0.244 498 V C 2.590 178.703 176.094 0.033 0.000 1.039 498 V CA 2.164 64.479 62.300 0.025 0.000 1.045 498 V CB -0.464 31.360 31.823 0.003 0.000 0.681 498 V HN 0.478 nan 8.190 nan 0.000 0.459 499 T N -1.866 112.705 114.554 0.029 0.000 2.896 499 T HA 0.116 4.348 4.350 -0.197 0.000 0.263 499 T C 1.731 176.472 174.700 0.068 0.000 1.050 499 T CA 1.201 63.324 62.100 0.038 0.000 1.140 499 T CB -0.180 68.704 68.868 0.027 0.000 0.877 499 T HN 1.090 nan 8.240 nan 0.000 0.457 500 G N 1.455 110.323 108.800 0.113 0.000 2.153 500 G HA2 -0.258 3.584 3.960 -0.197 0.000 0.252 500 G HA3 -0.258 3.584 3.960 -0.197 0.000 0.252 500 G C 0.466 175.461 174.900 0.158 0.000 0.994 500 G CA 0.482 45.675 45.100 0.155 0.000 0.698 500 G HN 0.525 nan 8.290 nan 0.000 0.521 501 D N -0.569 119.926 120.400 0.158 0.000 2.149 501 D HA -0.027 4.495 4.640 -0.197 0.000 0.201 501 D C 1.925 178.343 176.300 0.197 0.000 0.972 501 D CA 1.335 55.415 54.000 0.134 0.000 0.835 501 D CB -0.230 40.625 40.800 0.092 0.000 0.966 501 D HN 0.752 nan 8.370 nan 0.000 0.476 502 Y N 0.533 120.846 120.300 0.023 0.000 2.473 502 Y HA 0.279 4.711 4.550 -0.197 0.000 0.329 502 Y C 1.122 177.031 175.900 0.014 0.000 1.207 502 Y CA -0.245 57.866 58.100 0.018 0.000 1.266 502 Y CB -1.082 37.392 38.460 0.024 0.000 1.091 502 Y HN -0.084 nan 8.280 nan 0.000 0.501 503 L N -0.512 120.712 121.223 0.003 0.000 2.513 503 L HA 0.101 4.323 4.340 -0.197 0.000 0.222 503 L C 0.919 177.749 176.870 -0.067 0.000 1.096 503 L CA -0.026 54.746 54.840 -0.113 0.000 0.857 503 L CB -0.115 41.919 42.059 -0.040 0.000 1.026 503 L HN 0.115 nan 8.230 nan 0.000 0.469 504 Q N 0.668 120.459 119.800 -0.016 0.000 2.454 504 Q HA 0.094 4.316 4.340 -0.197 0.000 0.247 504 Q C 0.119 176.103 176.000 -0.028 0.000 1.028 504 Q CA 0.214 56.007 55.803 -0.016 0.000 0.910 504 Q CB 0.305 29.046 28.738 0.005 0.000 1.276 504 Q HN 0.040 nan 8.270 nan 0.000 0.489 505 T N 2.021 116.557 114.554 -0.030 0.000 2.867 505 T HA -0.037 4.195 4.350 -0.197 0.000 0.290 505 T C 0.480 175.172 174.700 -0.013 0.000 1.025 505 T CA 0.900 62.983 62.100 -0.029 0.000 1.146 505 T CB -0.072 68.777 68.868 -0.031 0.000 1.024 505 T HN 0.675 nan 8.240 nan 0.000 0.519 506 S N -0.193 115.512 115.700 0.009 0.000 3.521 506 S HA -0.196 4.156 4.470 -0.197 0.000 0.328 506 S C 0.557 175.175 174.600 0.030 0.000 1.165 506 S CA 0.300 58.523 58.200 0.038 0.000 0.941 506 S CB -1.721 61.464 63.200 -0.025 0.000 0.951 506 S HN 1.202 nan 8.310 nan 0.000 0.539 507 A N 0.755 123.594 122.820 0.033 0.000 2.440 507 A HA 0.710 4.912 4.320 -0.197 0.000 0.251 507 A C 0.500 178.135 177.584 0.085 0.000 1.089 507 A CA 0.015 52.081 52.037 0.048 0.000 0.779 507 A CB 0.075 19.110 19.000 0.059 0.000 1.022 507 A HN 1.020 nan 8.150 nan 0.000 0.492 508 I N -1.157 119.455 120.570 0.070 0.000 3.354 508 I HA 0.749 4.801 4.170 -0.197 0.000 0.316 508 I C -1.210 174.933 176.117 0.044 0.000 1.182 508 I CA -1.228 60.114 61.300 0.070 0.000 0.942 508 I CB 1.753 39.771 38.000 0.030 0.000 1.299 508 I HN 0.458 nan 8.210 nan 0.000 0.473 509 L N 1.121 122.348 121.223 0.006 0.000 2.323 509 L HA 0.556 4.778 4.340 -0.197 0.000 0.265 509 L C -1.111 175.695 176.870 -0.107 0.000 1.012 509 L CA -0.763 54.051 54.840 -0.043 0.000 0.820 509 L CB 1.998 44.022 42.059 -0.059 0.000 1.334 509 L HN 0.773 nan 8.230 nan 0.000 0.427 510 D N -0.219 120.100 120.400 -0.135 0.000 2.595 510 D HA 0.276 4.798 4.640 -0.197 0.000 0.268 510 D C 0.748 176.883 176.300 -0.275 0.000 1.181 510 D CA -0.616 53.291 54.000 -0.155 0.000 1.085 510 D CB 0.624 41.368 40.800 -0.094 0.000 1.186 510 D HN 0.333 nan 8.370 nan 0.000 0.621 511 R N -1.057 119.314 120.500 -0.215 0.000 2.120 511 R HA -0.067 4.154 4.340 -0.197 0.000 0.234 511 R C 1.234 177.381 176.300 -0.256 0.000 1.123 511 R CA 1.029 56.979 56.100 -0.250 0.000 0.975 511 R CB -0.247 29.978 30.300 -0.124 0.000 0.866 511 R HN 0.436 nan 8.270 nan 0.000 0.446 512 Q N 0.081 119.808 119.800 -0.121 0.000 2.247 512 Q HA 0.086 4.308 4.340 -0.197 0.000 0.205 512 Q C -0.243 175.865 176.000 0.180 0.000 0.896 512 Q CA -0.092 55.743 55.803 0.052 0.000 0.950 512 Q CB -0.112 28.656 28.738 0.051 0.000 1.054 512 Q HN 0.250 nan 8.270 nan 0.000 0.482 513 F N 0.441 120.379 119.950 -0.021 0.000 3.074 513 F HA -0.239 4.170 4.527 -0.196 0.000 0.289 513 F C 0.154 175.933 175.800 -0.034 0.000 0.863 513 F CA 0.423 58.403 58.000 -0.034 0.000 1.121 513 F CB -1.713 37.262 39.000 -0.042 0.000 1.169 513 F HN 0.047 nan 8.300 nan 0.000 0.570 514 E N -0.217 120.016 120.200 0.055 0.000 2.216 514 E HA 0.597 4.829 4.350 -0.197 0.000 0.279 514 E C -0.182 176.430 176.600 0.020 0.000 0.997 514 E CA -0.601 55.823 56.400 0.040 0.000 0.817 514 E CB 1.386 31.099 29.700 0.022 0.000 1.096 514 E HN 0.048 nan 8.360 nan 0.000 0.393 515 V N 3.260 123.195 119.914 0.034 0.000 2.811 515 V HA 0.187 4.189 4.120 -0.197 0.000 0.302 515 V C -0.211 175.895 176.094 0.020 0.000 1.063 515 V CA -0.230 62.095 62.300 0.042 0.000 1.088 515 V CB 1.091 32.955 31.823 0.068 0.000 0.982 515 V HN 0.411 nan 8.190 nan 0.000 0.485 516 V N 4.133 124.054 119.914 0.012 0.000 2.498 516 V HA 0.551 4.553 4.120 -0.197 0.000 0.283 516 V C -0.181 175.903 176.094 -0.018 0.000 1.015 516 V CA -0.203 62.090 62.300 -0.013 0.000 0.867 516 V CB 1.258 33.059 31.823 -0.038 0.000 1.025 516 V HN 1.054 nan 8.190 nan 0.000 0.441 517 S N 2.999 118.691 115.700 -0.013 0.000 2.732 517 S HA 0.811 5.163 4.470 -0.197 0.000 0.293 517 S C 1.015 175.599 174.600 -0.027 0.000 1.159 517 S CA -0.107 58.082 58.200 -0.018 0.000 0.847 517 S CB 2.004 65.207 63.200 0.005 0.000 1.169 517 S HN 1.123 nan 8.310 nan 0.000 0.501 518 A N 0.115 122.917 122.820 -0.030 0.000 2.272 518 A HA 0.150 4.352 4.320 -0.197 0.000 0.213 518 A C 1.489 179.062 177.584 -0.018 0.000 1.183 518 A CA 1.215 53.234 52.037 -0.031 0.000 0.719 518 A CB -1.034 17.947 19.000 -0.031 0.000 0.771 518 A HN 0.733 nan 8.150 nan 0.000 0.484 519 V N 1.016 120.923 119.914 -0.011 0.000 2.492 519 V HA -0.066 3.936 4.120 -0.197 0.000 0.241 519 V C 1.820 177.912 176.094 -0.003 0.000 1.041 519 V CA 1.552 63.850 62.300 -0.005 0.000 1.057 519 V CB -0.465 31.359 31.823 0.002 0.000 0.711 519 V HN 0.858 nan 8.190 nan 0.000 0.468 520 N N -0.675 118.024 118.700 -0.002 0.000 2.214 520 N HA 0.057 4.678 4.740 -0.197 0.000 0.214 520 N C -0.293 175.214 175.510 -0.005 0.000 1.132 520 N CA 0.331 53.380 53.050 -0.001 0.000 0.856 520 N CB 0.670 39.159 38.487 0.004 0.000 1.020 520 N HN 0.475 nan 8.380 nan 0.000 0.509 521 D N 0.373 120.766 120.400 -0.012 0.000 3.220 521 D HA 0.246 4.768 4.640 -0.197 0.000 0.309 521 D C -0.997 175.291 176.300 -0.021 0.000 1.276 521 D CA -0.465 53.525 54.000 -0.017 0.000 0.736 521 D CB -0.101 40.679 40.800 -0.033 0.000 1.304 521 D HN -0.015 nan 8.370 nan 0.000 0.582 522 I N 1.368 121.932 120.570 -0.010 0.000 2.710 522 I HA 0.111 4.163 4.170 -0.197 0.000 0.286 522 I C 1.011 177.128 176.117 0.000 0.000 1.181 522 I CA -0.120 61.176 61.300 -0.008 0.000 1.430 522 I CB 0.196 38.196 38.000 -0.001 0.000 1.367 522 I HN 0.200 nan 8.210 nan 0.000 0.577 523 N N 4.479 123.177 118.700 -0.003 0.000 2.530 523 N HA 0.156 4.778 4.740 -0.197 0.000 0.273 523 N C -0.487 175.046 175.510 0.039 0.000 1.173 523 N CA -0.353 52.708 53.050 0.017 0.000 0.967 523 N CB 0.679 39.167 38.487 0.001 0.000 1.109 523 N HN 0.633 nan 8.380 nan 0.000 0.453 524 D N 0.890 121.330 120.400 0.066 0.000 2.785 524 D HA 0.022 4.544 4.640 -0.197 0.000 0.324 524 D C -0.702 175.635 176.300 0.062 0.000 1.523 524 D CA -0.489 53.541 54.000 0.051 0.000 0.789 524 D CB -1.269 39.545 40.800 0.022 0.000 1.171 524 D HN 0.430 nan 8.370 nan 0.000 0.447 525 Y N 1.298 121.595 120.300 -0.005 0.000 2.620 525 Y HA 0.230 4.649 4.550 -0.218 0.000 0.330 525 Y C 0.601 176.490 175.900 -0.019 0.000 1.186 525 Y CA 0.809 58.904 58.100 -0.009 0.000 1.467 525 Y CB 0.935 39.389 38.460 -0.009 0.000 1.262 525 Y HN 0.035 nan 8.280 nan 0.000 0.550 526 Q N 4.299 123.649 119.800 -0.750 0.000 2.074 526 Q HA 0.372 4.594 4.340 -0.197 0.000 0.265 526 Q C -0.352 175.250 176.000 -0.664 0.000 0.855 526 Q CA 0.416 55.909 55.803 -0.516 0.000 1.083 526 Q CB 0.625 29.217 28.738 -0.243 0.000 1.260 526 Q HN 1.105 nan 8.270 nan 0.000 0.427 527 G N 0.567 108.598 108.800 -1.282 0.000 2.661 527 G HA2 -0.151 3.691 3.960 -0.197 0.000 0.685 527 G HA3 -0.151 3.691 3.960 -0.197 0.000 0.685 527 G C -2.689 171.949 174.900 -0.437 0.000 1.298 527 G CA -0.972 43.748 45.100 -0.633 0.000 0.855 527 G HN 0.102 nan 8.290 nan 0.000 0.560 528 P HA 0.309 nan 4.420 nan 0.000 0.264 528 P C 1.197 178.424 177.300 -0.122 0.000 1.173 528 P CA 2.514 65.562 63.100 -0.086 0.000 0.761 528 P CB 0.438 32.110 31.700 -0.047 0.000 0.794 529 G N 0.610 109.354 108.800 -0.092 0.000 2.195 529 G HA2 -0.184 3.658 3.960 -0.197 0.000 0.246 529 G HA3 -0.184 3.658 3.960 -0.197 0.000 0.246 529 G C 0.278 175.119 174.900 -0.099 0.000 0.984 529 G CA 0.387 45.434 45.100 -0.088 0.000 0.633 529 G HN 0.913 nan 8.290 nan 0.000 0.525 530 T N -3.009 111.465 114.554 -0.134 0.000 2.696 530 T HA 0.883 5.115 4.350 -0.197 0.000 0.291 530 T C 1.071 175.743 174.700 -0.047 0.000 1.095 530 T CA 0.731 62.759 62.100 -0.120 0.000 1.026 530 T CB 1.697 70.454 68.868 -0.185 0.000 1.390 530 T HN 2.281 nan 8.240 nan 0.000 0.513 531 G N 0.157 108.968 108.800 0.018 0.000 2.752 531 G HA2 -0.084 3.758 3.960 -0.197 0.000 0.234 531 G HA3 -0.084 3.758 3.960 -0.197 0.000 0.234 531 G C -0.583 174.420 174.900 0.171 0.000 1.367 531 G CA -0.133 45.072 45.100 0.176 0.000 0.879 531 G HN 1.492 nan 8.290 nan 0.000 0.563 532 Y N 1.835 122.174 120.300 0.066 0.000 2.578 532 Y HA 0.543 4.972 4.550 -0.201 0.000 0.339 532 Y C 0.865 176.763 175.900 -0.003 0.000 1.231 532 Y CA 0.263 58.369 58.100 0.010 0.000 1.461 532 Y CB 0.569 39.020 38.460 -0.016 0.000 1.323 532 Y HN 0.644 nan 8.280 nan 0.000 0.590 533 R N 6.467 126.507 120.500 -0.766 0.000 2.515 533 R HA 0.294 4.516 4.340 -0.197 0.000 0.278 533 R C -1.214 174.527 176.300 -0.933 0.000 1.107 533 R CA -0.912 54.796 56.100 -0.653 0.000 0.945 533 R CB 1.000 31.105 30.300 -0.324 0.000 1.219 533 R HN 0.820 nan 8.270 nan 0.000 0.434 534 I N 2.103 122.197 120.570 -0.795 0.000 2.826 534 I HA -0.131 3.921 4.170 -0.197 0.000 0.295 534 I C 1.406 177.352 176.117 -0.284 0.000 1.213 534 I CA 0.650 61.656 61.300 -0.490 0.000 1.436 534 I CB 0.150 38.010 38.000 -0.235 0.000 1.348 534 I HN 0.601 nan 8.210 nan 0.000 0.570 535 S N 5.057 120.671 115.700 -0.142 0.000 2.593 535 S HA 0.344 4.696 4.470 -0.197 0.000 0.269 535 S C 1.256 175.870 174.600 0.024 0.000 1.334 535 S CA -0.302 57.864 58.200 -0.056 0.000 1.015 535 S CB 1.606 64.802 63.200 -0.007 0.000 0.912 535 S HN 0.752 nan 8.310 nan 0.000 0.541 536 A N 1.781 124.620 122.820 0.033 0.000 1.917 536 A HA -0.149 4.053 4.320 -0.197 0.000 0.219 536 A C 1.989 179.637 177.584 0.107 0.000 1.182 536 A CA 2.125 54.217 52.037 0.091 0.000 0.633 536 A CB -1.265 17.767 19.000 0.053 0.000 0.819 536 A HN 0.920 nan 8.150 nan 0.000 0.448 537 E N -0.701 119.536 120.200 0.062 0.000 2.051 537 E HA -0.166 4.066 4.350 -0.197 0.000 0.192 537 E C 2.138 178.775 176.600 0.062 0.000 0.991 537 E CA 1.503 57.930 56.400 0.045 0.000 0.799 537 E CB -0.313 29.401 29.700 0.025 0.000 0.748 537 E HN 0.538 nan 8.360 nan 0.000 0.449 538 R N 0.183 120.735 120.500 0.086 0.000 2.120 538 R HA -0.091 4.130 4.340 -0.197 0.000 0.234 538 R C 1.937 178.355 176.300 0.196 0.000 1.123 538 R CA 1.486 57.652 56.100 0.109 0.000 0.975 538 R CB -0.718 29.648 30.300 0.111 0.000 0.866 538 R HN 0.508 nan 8.270 nan 0.000 0.446 539 W N 0.087 121.366 121.300 -0.035 0.000 2.381 539 W HA -0.128 4.419 4.660 -0.189 0.000 0.301 539 W C 1.624 178.126 176.519 -0.029 0.000 1.205 539 W CA 0.946 58.270 57.345 -0.036 0.000 1.285 539 W CB -0.097 29.336 29.460 -0.045 0.000 1.133 539 W HN 0.260 nan 8.180 nan 0.000 0.521 540 A N 0.513 123.322 122.820 -0.018 0.000 1.940 540 A HA -0.294 3.908 4.320 -0.197 0.000 0.219 540 A C 1.856 179.340 177.584 -0.166 0.000 1.176 540 A CA 2.030 53.965 52.037 -0.170 0.000 0.631 540 A CB -1.052 17.907 19.000 -0.068 0.000 0.814 540 A HN 0.523 nan 8.150 nan 0.000 0.446 541 E N -0.288 119.866 120.200 -0.077 0.000 2.072 541 E HA -0.140 4.092 4.350 -0.197 0.000 0.191 541 E C 1.878 178.423 176.600 -0.091 0.000 0.985 541 E CA 1.110 57.469 56.400 -0.069 0.000 0.801 541 E CB -0.195 29.488 29.700 -0.028 0.000 0.750 541 E HN 0.679 nan 8.360 nan 0.000 0.452 542 I N 0.853 121.380 120.570 -0.072 0.000 2.179 542 I HA -0.289 3.763 4.170 -0.197 0.000 0.242 542 I C 2.375 178.361 176.117 -0.219 0.000 1.088 542 I CA 1.299 62.558 61.300 -0.068 0.000 1.357 542 I CB -0.157 37.912 38.000 0.115 0.000 1.051 542 I HN 0.029 nan 8.210 nan 0.000 0.409 543 K N 0.562 120.680 120.400 -0.469 0.000 2.025 543 K HA -0.056 4.146 4.320 -0.197 0.000 0.207 543 K C 0.588 177.017 176.600 -0.285 0.000 1.049 543 K CA 0.831 56.805 56.287 -0.522 0.000 0.933 543 K CB -0.218 31.799 32.500 -0.804 0.000 0.714 543 K HN 0.223 nan 8.250 nan 0.000 0.438 544 N N 2.095 120.654 118.700 -0.235 0.000 2.744 544 N HA 0.068 4.690 4.740 -0.197 0.000 0.290 544 N C -0.613 174.833 175.510 -0.106 0.000 1.206 544 N CA 0.537 53.497 53.050 -0.150 0.000 1.119 544 N CB -0.079 38.331 38.487 -0.129 0.000 1.449 544 N HN 0.167 nan 8.380 nan 0.000 0.514 545 I N 1.761 122.275 120.570 -0.092 0.000 2.440 545 I HA 0.239 4.291 4.170 -0.197 0.000 0.294 545 I C -1.879 174.212 176.117 -0.043 0.000 0.995 545 I CA -2.170 59.095 61.300 -0.058 0.000 1.306 545 I CB 1.062 39.036 38.000 -0.042 0.000 1.407 545 I HN -0.024 nan 8.210 nan 0.000 0.501 546 P HA 0.096 nan 4.420 nan 0.000 0.264 546 P C 0.686 177.977 177.300 -0.015 0.000 1.193 546 P CA 0.621 63.707 63.100 -0.023 0.000 0.763 546 P CB 0.610 32.299 31.700 -0.017 0.000 0.810 547 G N 1.380 110.171 108.800 -0.015 0.000 2.232 547 G HA2 -0.224 3.618 3.960 -0.197 0.000 0.226 547 G HA3 -0.224 3.618 3.960 -0.197 0.000 0.226 547 G C 0.109 175.000 174.900 -0.014 0.000 0.996 547 G CA -0.227 44.867 45.100 -0.010 0.000 0.626 547 G HN 0.532 nan 8.290 nan 0.000 0.509 548 V N 2.871 122.771 119.914 -0.023 0.000 2.485 548 V HA 0.383 4.385 4.120 -0.197 0.000 0.287 548 V C 1.375 177.453 176.094 -0.027 0.000 1.022 548 V CA 0.190 62.473 62.300 -0.028 0.000 1.067 548 V CB 1.051 32.846 31.823 -0.046 0.000 0.967 548 V HN 1.161 nan 8.190 nan 0.000 0.479 549 V N 3.818 123.720 119.914 -0.020 0.000 2.583 549 V HA 0.488 4.490 4.120 -0.197 0.000 0.287 549 V C -0.018 176.064 176.094 -0.021 0.000 1.051 549 V CA -0.770 61.519 62.300 -0.018 0.000 1.010 549 V CB 1.431 33.248 31.823 -0.012 0.000 0.988 549 V HN 0.837 nan 8.190 nan 0.000 0.478 550 Q N 5.638 125.426 119.800 -0.020 0.000 2.296 550 Q HA 0.448 4.670 4.340 -0.197 0.000 0.262 550 Q C -2.468 173.523 176.000 -0.016 0.000 0.981 550 Q CA -1.360 54.431 55.803 -0.021 0.000 0.905 550 Q CB 1.019 29.744 28.738 -0.021 0.000 1.186 550 Q HN 0.771 nan 8.270 nan 0.000 0.399 551 P HA 0.247 nan 4.420 nan 0.000 0.277 551 P C -1.716 175.579 177.300 -0.009 0.000 1.354 551 P CA -0.102 62.991 63.100 -0.010 0.000 0.891 551 P CB 0.485 32.179 31.700 -0.010 0.000 1.058 552 D N 0.000 120.395 120.400 -0.008 0.000 6.856 552 D HA 0.000 4.522 4.640 -0.197 0.000 0.175 552 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 552 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683